REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1l5g_1_B DATA FIRST_RESID 55 DATA SEQUENCE EFPVSEARVL EDRPLSDKGS GDSSQVTQVS PQRIALRLRP DDSKNFSIQV DATA SEQUENCE RQVEDYPVDI YYLMDLSYSM KDDLWSIQNL GTKLATQMRK LTSNLRIGFG DATA SEQUENCE AFVDKPVSPY MYISPPEALE NPcYDMKTTc LPMFGYKHVL TLTDQVTRFN DATA SEQUENCE EEVKKQSVSR NRDAPEGGFD AIMQATVcDE KIGWRNDASH LLVFTTDAKT DATA SEQUENCE HIALDGRLAG IVQPNDGQcH VGSDNHYSAS TTMDYPSLGL MTEKLSQKNI DATA SEQUENCE NLIFAVTENV VNLYQNYSEL IPGTTVGVLS MDSSNVLQLI VDAYGKIRSK DATA SEQUENCE VELEVRDLPE ELSLSFNATc LNNEVIPGLK ScMGLKIGDT VSFSIEAKVR DATA SEQUENCE GcPQEKEKSF TIKPVGFKDS LIVQVTFDcD XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXKGE McSGHGQcSc GDcLcDSDWT DATA SEQUENCE GYYcNcTTRT DTcMSSNGLL cSGRGKcEcG ScVcIQPGSY GDTcEKCPTC DATA SEQUENCE PDAcTFKKEc VEcKKFDREP YMTENTcNRY cRDEIESVKE LKDTGKDAVN DATA SEQUENCE cTYKNEDDcV VRFQYYEDSS GKSILYVVEE PEcPKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 55 E HA 0.000 nan 4.350 nan 0.000 0.291 55 E C 0.000 176.633 176.600 0.056 0.000 1.382 55 E CA 0.000 56.350 56.400 -0.084 0.000 0.976 55 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 56 F N -0.544 119.415 119.950 0.015 0.000 2.214 56 F HA -0.097 4.432 4.527 0.003 0.000 0.500 56 F C -2.515 173.296 175.800 0.018 0.000 1.258 56 F CA -0.643 57.368 58.000 0.019 0.000 1.604 56 F CB -1.064 37.949 39.000 0.022 0.000 2.535 56 F HN 0.092 nan 8.300 nan 0.000 0.735 57 P HA 0.428 nan 4.420 nan 0.000 0.274 57 P C -0.595 176.771 177.300 0.109 0.000 1.470 57 P CA -0.246 62.924 63.100 0.117 0.000 1.001 57 P CB 0.694 32.437 31.700 0.071 0.000 1.332 58 V N 1.135 121.102 119.914 0.089 0.000 2.259 58 V HA 0.373 4.495 4.120 0.004 0.000 0.267 58 V C 0.422 176.535 176.094 0.032 0.000 1.051 58 V CA -0.431 61.904 62.300 0.057 0.000 0.830 58 V CB 0.361 32.210 31.823 0.044 0.000 1.080 58 V HN 0.247 nan 8.190 nan 0.000 0.467 59 S N 3.833 119.542 115.700 0.015 0.000 2.713 59 S HA 0.713 5.186 4.470 0.004 0.000 0.277 59 S C 0.288 174.870 174.600 -0.030 0.000 1.168 59 S CA -0.444 57.753 58.200 -0.005 0.000 0.994 59 S CB 1.228 64.420 63.200 -0.014 0.000 1.054 59 S HN 1.088 nan 8.310 nan 0.000 0.555 60 E N -0.951 119.219 120.200 -0.050 0.000 3.887 60 E HA 0.377 4.729 4.350 0.004 0.000 0.210 60 E C -0.634 175.894 176.600 -0.119 0.000 1.087 60 E CA -0.485 55.853 56.400 -0.104 0.000 1.464 60 E CB -0.769 28.882 29.700 -0.081 0.000 1.200 60 E HN 0.522 nan 8.360 nan 0.000 0.387 61 A N 1.336 124.099 122.820 -0.096 0.000 2.566 61 A HA 0.279 4.602 4.320 0.004 0.000 0.245 61 A C 0.443 177.958 177.584 -0.116 0.000 1.056 61 A CA -0.079 51.907 52.037 -0.085 0.000 0.757 61 A CB 0.138 19.098 19.000 -0.066 0.000 0.979 61 A HN 0.334 nan 8.150 nan 0.000 0.508 62 R N 2.949 123.389 120.500 -0.100 0.000 2.441 62 R HA 0.233 4.576 4.340 0.004 0.000 0.300 62 R C 0.945 177.192 176.300 -0.088 0.000 1.284 62 R CA 0.519 56.554 56.100 -0.110 0.000 1.069 62 R CB -0.316 29.937 30.300 -0.078 0.000 1.087 62 R HN 0.822 nan 8.270 nan 0.000 0.519 63 V N 1.994 121.848 119.914 -0.099 0.000 3.078 63 V HA 0.113 4.236 4.120 0.004 0.000 0.265 63 V C 0.631 176.688 176.094 -0.062 0.000 1.122 63 V CA 0.784 63.038 62.300 -0.076 0.000 1.141 63 V CB -0.751 31.024 31.823 -0.079 0.000 0.735 63 V HN 0.499 nan 8.190 nan 0.000 0.498 64 L N -0.317 120.868 121.223 -0.064 0.000 2.393 64 L HA 0.701 5.043 4.340 0.004 0.000 0.260 64 L C -0.347 176.498 176.870 -0.040 0.000 1.002 64 L CA -0.335 54.476 54.840 -0.048 0.000 0.818 64 L CB 2.606 44.636 42.059 -0.048 0.000 1.369 64 L HN 0.096 nan 8.230 nan 0.000 0.412 65 E N 0.972 121.154 120.200 -0.029 0.000 3.957 65 E HA 0.170 4.523 4.350 0.004 0.000 0.172 65 E C -1.283 175.306 176.600 -0.018 0.000 1.032 65 E CA -0.326 56.060 56.400 -0.023 0.000 1.491 65 E CB 0.270 29.957 29.700 -0.022 0.000 1.151 65 E HN 0.470 nan 8.360 nan 0.000 0.410 66 D N 1.477 121.867 120.400 -0.017 0.000 2.390 66 D HA 0.016 4.659 4.640 0.004 0.000 0.236 66 D C 0.335 176.626 176.300 -0.015 0.000 1.189 66 D CA 0.487 54.479 54.000 -0.014 0.000 0.887 66 D CB 0.579 41.372 40.800 -0.012 0.000 1.198 66 D HN 0.239 nan 8.370 nan 0.000 0.444 67 R N 0.539 121.029 120.500 -0.016 0.000 2.711 67 R HA 0.482 4.824 4.340 0.004 0.000 0.284 67 R C -3.136 173.149 176.300 -0.025 0.000 0.968 67 R CA -2.044 54.045 56.100 -0.018 0.000 0.924 67 R CB 0.157 30.447 30.300 -0.016 0.000 1.162 67 R HN -0.012 nan 8.270 nan 0.000 0.465 68 P HA -0.060 nan 4.420 nan 0.000 0.257 68 P C -0.610 176.665 177.300 -0.043 0.000 1.162 68 P CA 0.132 63.204 63.100 -0.048 0.000 0.762 68 P CB 0.206 31.877 31.700 -0.049 0.000 0.753 69 L N 3.400 124.593 121.223 -0.050 0.000 2.367 69 L HA 0.064 4.407 4.340 0.004 0.000 0.275 69 L C 0.902 177.748 176.870 -0.041 0.000 1.129 69 L CA 0.803 55.621 54.840 -0.036 0.000 0.839 69 L CB 0.221 42.264 42.059 -0.027 0.000 1.133 69 L HN 0.268 nan 8.230 nan 0.000 0.453 70 S N 2.755 118.439 115.700 -0.027 0.000 4.120 70 S HA 0.081 4.553 4.470 0.004 0.000 0.215 70 S C -0.201 174.387 174.600 -0.019 0.000 1.347 70 S CA -0.235 57.951 58.200 -0.024 0.000 0.889 70 S CB -0.921 62.269 63.200 -0.017 0.000 1.585 70 S HN 0.741 nan 8.310 nan 0.000 0.447 71 D N 1.367 121.751 120.400 -0.027 0.000 2.800 71 D HA -0.146 4.497 4.640 0.004 0.000 0.232 71 D C -0.422 175.883 176.300 0.007 0.000 1.137 71 D CA 0.920 54.913 54.000 -0.013 0.000 0.718 71 D CB -0.933 39.864 40.800 -0.006 0.000 1.084 71 D HN 0.498 nan 8.370 nan 0.000 0.432 72 K N 0.136 120.541 120.400 0.008 0.000 2.231 72 K HA 0.431 4.753 4.320 0.004 0.000 0.255 72 K C 1.691 178.326 176.600 0.059 0.000 1.108 72 K CA 0.083 56.385 56.287 0.025 0.000 0.997 72 K CB 0.942 33.451 32.500 0.016 0.000 1.549 72 K HN 0.213 nan 8.250 nan 0.000 0.419 73 G N 1.609 110.455 108.800 0.078 0.000 2.446 73 G HA2 -0.242 3.720 3.960 0.004 0.000 0.217 73 G HA3 -0.242 3.720 3.960 0.004 0.000 0.217 73 G C 0.573 175.536 174.900 0.105 0.000 1.168 73 G CA 0.460 45.639 45.100 0.131 0.000 0.771 73 G HN 0.549 nan 8.290 nan 0.000 0.551 74 S N 0.082 115.817 115.700 0.058 0.000 2.452 74 S HA 0.550 5.022 4.470 0.004 0.000 0.284 74 S C 0.291 174.913 174.600 0.035 0.000 1.171 74 S CA -0.173 58.049 58.200 0.036 0.000 1.064 74 S CB 1.820 65.031 63.200 0.019 0.000 0.967 74 S HN 0.447 nan 8.310 nan 0.000 0.484 75 G N 1.669 110.490 108.800 0.036 0.000 3.343 75 G HA2 0.245 4.208 3.960 0.004 0.000 0.279 75 G HA3 0.245 4.208 3.960 0.004 0.000 0.279 75 G C -0.235 174.677 174.900 0.020 0.000 0.919 75 G CA -0.729 44.390 45.100 0.031 0.000 1.812 75 G HN 0.853 nan 8.290 nan 0.000 0.584 76 D N 1.308 121.717 120.400 0.016 0.000 2.479 76 D HA 0.118 4.761 4.640 0.004 0.000 0.253 76 D C 1.299 177.605 176.300 0.010 0.000 1.278 76 D CA 0.869 54.876 54.000 0.011 0.000 1.145 76 D CB -0.202 40.603 40.800 0.009 0.000 1.118 76 D HN 0.272 nan 8.370 nan 0.000 0.513 77 S N 1.624 117.330 115.700 0.011 0.000 3.270 77 S HA -0.269 4.203 4.470 0.004 0.000 0.293 77 S C 1.291 175.897 174.600 0.010 0.000 1.278 77 S CA 1.213 59.418 58.200 0.010 0.000 1.038 77 S CB -1.479 61.725 63.200 0.007 0.000 1.218 77 S HN 0.465 nan 8.310 nan 0.000 0.659 78 S N 0.465 116.172 115.700 0.012 0.000 2.556 78 S HA 0.217 4.689 4.470 0.004 0.000 0.216 78 S C 0.275 174.884 174.600 0.014 0.000 0.970 78 S CA 0.323 58.530 58.200 0.011 0.000 0.912 78 S CB 0.168 63.374 63.200 0.011 0.000 0.790 78 S HN 0.752 nan 8.310 nan 0.000 0.504 79 Q N 1.335 121.147 119.800 0.020 0.000 2.397 79 Q HA -0.142 4.200 4.340 0.004 0.000 0.362 79 Q C -0.261 175.757 176.000 0.029 0.000 1.324 79 Q CA -0.062 55.757 55.803 0.025 0.000 1.063 79 Q CB -1.254 27.495 28.738 0.018 0.000 1.185 79 Q HN 0.392 nan 8.270 nan 0.000 0.305 80 V N 2.497 122.440 119.914 0.047 0.000 2.681 80 V HA 0.159 4.281 4.120 0.004 0.000 0.306 80 V C 0.569 176.679 176.094 0.027 0.000 1.077 80 V CA 1.644 63.975 62.300 0.051 0.000 1.224 80 V CB 1.129 33.029 31.823 0.128 0.000 0.879 80 V HN 0.668 nan 8.190 nan 0.000 0.494 81 T N 3.360 117.901 114.554 -0.023 0.000 2.912 81 T HA 0.549 4.901 4.350 0.004 0.000 0.299 81 T C -0.188 174.440 174.700 -0.120 0.000 1.052 81 T CA -0.537 61.533 62.100 -0.051 0.000 0.996 81 T CB 2.063 70.913 68.868 -0.030 0.000 1.070 81 T HN 0.710 nan 8.240 nan 0.000 0.465 82 Q N 1.201 120.899 119.800 -0.171 0.000 2.140 82 Q HA 0.375 4.717 4.340 0.004 0.000 0.227 82 Q C -0.548 175.365 176.000 -0.144 0.000 0.798 82 Q CA -0.164 55.490 55.803 -0.248 0.000 0.987 82 Q CB 1.604 30.023 28.738 -0.533 0.000 1.161 82 Q HN 0.540 nan 8.270 nan 0.000 0.480 83 V N 0.550 120.422 119.914 -0.071 0.000 2.443 83 V HA 0.146 4.268 4.120 0.004 0.000 0.293 83 V C 0.570 176.663 176.094 -0.002 0.000 1.021 83 V CA -0.113 62.184 62.300 -0.005 0.000 0.848 83 V CB 1.738 33.576 31.823 0.026 0.000 0.998 83 V HN 0.129 nan 8.190 nan 0.000 0.424 84 S N 6.182 121.888 115.700 0.010 0.000 2.343 84 S HA 0.064 4.537 4.470 0.004 0.000 0.212 84 S C -1.649 172.955 174.600 0.006 0.000 1.033 84 S CA 1.029 59.231 58.200 0.004 0.000 1.004 84 S CB -0.396 62.807 63.200 0.006 0.000 0.977 84 S HN 0.651 nan 8.310 nan 0.000 0.427 85 P HA 0.184 nan 4.420 nan 0.000 0.269 85 P C -0.197 177.097 177.300 -0.010 0.000 1.252 85 P CA 0.069 63.171 63.100 0.003 0.000 0.780 85 P CB 0.604 32.318 31.700 0.023 0.000 0.829 86 Q N 2.792 122.575 119.800 -0.027 0.000 2.331 86 Q HA 0.026 4.369 4.340 0.004 0.000 0.203 86 Q C 0.526 176.493 176.000 -0.056 0.000 0.944 86 Q CA 0.869 56.654 55.803 -0.030 0.000 0.892 86 Q CB 0.647 29.369 28.738 -0.026 0.000 0.983 86 Q HN 0.462 nan 8.270 nan 0.000 0.482 87 R N 0.145 120.594 120.500 -0.085 0.000 3.321 87 R HA 0.294 4.636 4.340 0.004 0.000 0.285 87 R C -1.744 174.456 176.300 -0.166 0.000 1.149 87 R CA -0.101 55.923 56.100 -0.125 0.000 1.191 87 R CB 0.515 30.758 30.300 -0.095 0.000 1.276 87 R HN 0.187 nan 8.270 nan 0.000 0.429 88 I N 2.036 122.454 120.570 -0.254 0.000 2.982 88 I HA 0.887 5.059 4.170 0.004 0.000 0.312 88 I C -1.217 174.721 176.117 -0.297 0.000 1.041 88 I CA -0.724 60.393 61.300 -0.305 0.000 1.053 88 I CB 2.313 40.024 38.000 -0.481 0.000 1.248 88 I HN 0.743 nan 8.210 nan 0.000 0.471 89 A N 6.215 128.878 122.820 -0.262 0.000 2.457 89 A HA 0.604 4.926 4.320 0.004 0.000 0.283 89 A C -1.122 176.343 177.584 -0.199 0.000 1.166 89 A CA -0.540 51.370 52.037 -0.212 0.000 0.740 89 A CB 0.605 19.516 19.000 -0.148 0.000 1.181 89 A HN 0.666 nan 8.150 nan 0.000 0.446 90 L N 1.752 122.850 121.223 -0.208 0.000 2.375 90 L HA 0.639 4.981 4.340 0.004 0.000 0.271 90 L C 0.652 177.428 176.870 -0.158 0.000 1.107 90 L CA -0.390 54.354 54.840 -0.159 0.000 0.806 90 L CB 1.256 43.243 42.059 -0.120 0.000 1.146 90 L HN 0.796 nan 8.230 nan 0.000 0.447 91 R N 3.108 123.542 120.500 -0.111 0.000 2.502 91 R HA 0.663 5.006 4.340 0.004 0.000 0.300 91 R C -1.795 174.479 176.300 -0.043 0.000 0.984 91 R CA -0.529 55.513 56.100 -0.097 0.000 0.882 91 R CB 1.256 31.528 30.300 -0.047 0.000 1.180 91 R HN 0.556 nan 8.270 nan 0.000 0.444 92 L N 4.169 125.376 121.223 -0.027 0.000 2.362 92 L HA 0.565 4.907 4.340 0.004 0.000 0.275 92 L C 0.036 176.989 176.870 0.138 0.000 0.998 92 L CA -0.916 53.969 54.840 0.075 0.000 0.820 92 L CB 1.968 44.105 42.059 0.131 0.000 1.270 92 L HN 0.567 nan 8.230 nan 0.000 0.415 93 R N 4.854 125.388 120.500 0.057 0.000 2.582 93 R HA 0.350 4.693 4.340 0.004 0.000 0.271 93 R C -2.391 173.859 176.300 -0.084 0.000 1.078 93 R CA -1.289 54.781 56.100 -0.049 0.000 1.127 93 R CB 0.902 30.983 30.300 -0.366 0.000 1.038 93 R HN 0.248 nan 8.270 nan 0.000 0.500 94 P HA -0.026 nan 4.420 nan 0.000 0.271 94 P C -1.054 176.162 177.300 -0.140 0.000 1.233 94 P CA 0.484 63.538 63.100 -0.077 0.000 0.764 94 P CB 0.401 32.077 31.700 -0.039 0.000 0.825 95 D N -0.147 120.210 120.400 -0.071 0.000 2.914 95 D HA -0.115 4.528 4.640 0.004 0.000 0.226 95 D C -0.334 175.920 176.300 -0.078 0.000 1.112 95 D CA 1.255 55.215 54.000 -0.066 0.000 0.778 95 D CB -0.845 39.908 40.800 -0.078 0.000 1.095 95 D HN 0.461 nan 8.370 nan 0.000 0.436 96 D N -0.378 119.991 120.400 -0.052 0.000 2.490 96 D HA 0.554 5.196 4.640 0.004 0.000 0.232 96 D C -0.364 175.941 176.300 0.008 0.000 1.053 96 D CA -0.190 53.782 54.000 -0.046 0.000 0.914 96 D CB 1.915 42.665 40.800 -0.082 0.000 1.431 96 D HN 0.052 nan 8.370 nan 0.000 0.483 97 S N 1.136 116.841 115.700 0.009 0.000 2.634 97 S HA 0.784 5.257 4.470 0.004 0.000 0.296 97 S C -0.938 173.685 174.600 0.039 0.000 1.104 97 S CA -0.781 57.437 58.200 0.030 0.000 0.920 97 S CB 2.558 65.766 63.200 0.014 0.000 1.111 97 S HN 0.239 nan 8.310 nan 0.000 0.493 98 K N 2.026 122.467 120.400 0.068 0.000 2.656 98 K HA 0.290 4.612 4.320 0.004 0.000 0.253 98 K C -1.372 175.311 176.600 0.139 0.000 1.002 98 K CA -0.194 56.150 56.287 0.094 0.000 0.880 98 K CB 1.324 33.885 32.500 0.102 0.000 1.232 98 K HN 1.063 nan 8.250 nan 0.000 0.456 99 N N 2.455 121.200 118.700 0.075 0.000 2.530 99 N HA 0.574 5.316 4.740 0.004 0.000 0.273 99 N C -0.177 175.413 175.510 0.133 0.000 1.173 99 N CA -0.434 52.622 53.050 0.010 0.000 0.967 99 N CB 0.552 39.022 38.487 -0.029 0.000 1.109 99 N HN 0.320 nan 8.380 nan 0.000 0.453 100 F N -1.204 118.720 119.950 -0.043 0.000 2.754 100 F HA 0.767 5.298 4.527 0.006 0.000 0.320 100 F C -1.044 174.742 175.800 -0.023 0.000 1.156 100 F CA -1.161 56.819 58.000 -0.033 0.000 0.950 100 F CB 0.991 39.967 39.000 -0.041 0.000 1.388 100 F HN 0.604 nan 8.300 nan 0.000 0.485 101 S N 1.596 117.460 115.700 0.273 0.000 2.661 101 S HA 0.854 5.326 4.470 0.004 0.000 0.285 101 S C -1.643 173.096 174.600 0.232 0.000 1.138 101 S CA -0.702 57.588 58.200 0.151 0.000 0.855 101 S CB 2.164 65.415 63.200 0.085 0.000 1.136 101 S HN 1.205 nan 8.310 nan 0.000 0.484 102 I N 1.103 121.794 120.570 0.201 0.000 2.722 102 I HA 0.454 4.626 4.170 0.004 0.000 0.292 102 I C -2.062 174.176 176.117 0.202 0.000 1.267 102 I CA -0.471 60.956 61.300 0.212 0.000 1.036 102 I CB 2.142 40.296 38.000 0.257 0.000 1.281 102 I HN 0.864 nan 8.210 nan 0.000 0.423 103 Q N 4.816 124.690 119.800 0.123 0.000 2.309 103 Q HA 0.690 5.032 4.340 0.004 0.000 0.264 103 Q C -1.031 175.020 176.000 0.085 0.000 1.008 103 Q CA -0.496 55.348 55.803 0.068 0.000 0.853 103 Q CB 2.995 31.738 28.738 0.008 0.000 1.314 103 Q HN 0.446 nan 8.270 nan 0.000 0.448 104 V N 2.024 121.986 119.914 0.080 0.000 2.709 104 V HA 0.737 4.859 4.120 0.004 0.000 0.308 104 V C -1.563 174.524 176.094 -0.012 0.000 1.062 104 V CA -0.762 61.581 62.300 0.070 0.000 0.901 104 V CB 1.884 33.837 31.823 0.218 0.000 1.003 104 V HN 0.779 nan 8.190 nan 0.000 0.425 105 R N 4.873 125.313 120.500 -0.100 0.000 2.513 105 R HA 0.495 4.837 4.340 0.004 0.000 0.301 105 R C -0.847 175.312 176.300 -0.234 0.000 0.968 105 R CA -0.652 55.369 56.100 -0.132 0.000 0.872 105 R CB 1.798 32.023 30.300 -0.124 0.000 1.177 105 R HN 0.732 nan 8.270 nan 0.000 0.444 106 Q N 3.541 123.258 119.800 -0.138 0.000 2.815 106 Q HA 0.086 4.429 4.340 0.004 0.000 0.235 106 Q C -0.119 175.787 176.000 -0.156 0.000 1.354 106 Q CA -0.022 55.704 55.803 -0.128 0.000 0.953 106 Q CB 0.632 29.371 28.738 0.001 0.000 1.613 106 Q HN 0.415 nan 8.270 nan 0.000 0.572 107 V N 2.144 121.883 119.914 -0.293 0.000 2.720 107 V HA -0.147 3.975 4.120 0.004 0.000 0.307 107 V C 0.958 177.015 176.094 -0.061 0.000 1.071 107 V CA 0.606 62.788 62.300 -0.197 0.000 1.199 107 V CB 0.394 32.049 31.823 -0.280 0.000 0.900 107 V HN 0.583 nan 8.190 nan 0.000 0.494 108 E N 3.097 123.296 120.200 -0.003 0.000 2.383 108 E HA 0.137 4.489 4.350 0.004 0.000 0.264 108 E C 0.685 177.343 176.600 0.098 0.000 1.050 108 E CA 0.408 56.840 56.400 0.053 0.000 0.896 108 E CB 0.305 30.025 29.700 0.033 0.000 0.982 108 E HN 0.828 nan 8.360 nan 0.000 0.424 109 D N 1.427 121.904 120.400 0.127 0.000 2.945 109 D HA -0.273 4.369 4.640 0.004 0.000 0.225 109 D C -1.199 175.213 176.300 0.186 0.000 1.158 109 D CA 0.341 54.418 54.000 0.128 0.000 0.805 109 D CB -1.192 39.655 40.800 0.080 0.000 1.098 109 D HN 0.357 nan 8.370 nan 0.000 0.426 110 Y N 0.547 120.889 120.300 0.071 0.000 2.620 110 Y HA 0.233 4.785 4.550 0.003 0.000 0.330 110 Y C -1.770 174.157 175.900 0.046 0.000 1.186 110 Y CA -1.794 56.347 58.100 0.069 0.000 1.467 110 Y CB 0.382 38.920 38.460 0.130 0.000 1.262 110 Y HN 0.053 nan 8.280 nan 0.000 0.550 111 P HA 0.085 nan 4.420 nan 0.000 0.268 111 P C -1.114 176.031 177.300 -0.258 0.000 1.205 111 P CA 0.140 63.109 63.100 -0.218 0.000 0.771 111 P CB 1.393 32.944 31.700 -0.247 0.000 0.858 112 V N 3.093 122.890 119.914 -0.195 0.000 2.735 112 V HA 0.311 4.434 4.120 0.004 0.000 0.310 112 V C -0.398 175.628 176.094 -0.114 0.000 1.061 112 V CA -0.436 61.739 62.300 -0.207 0.000 0.913 112 V CB 2.142 33.764 31.823 -0.335 0.000 1.005 112 V HN 0.504 nan 8.190 nan 0.000 0.428 113 D N 3.663 124.048 120.400 -0.026 0.000 2.248 113 D HA 0.703 5.346 4.640 0.004 0.000 0.246 113 D C -0.717 175.679 176.300 0.160 0.000 1.027 113 D CA -0.226 53.829 54.000 0.091 0.000 0.853 113 D CB 2.267 43.229 40.800 0.270 0.000 1.243 113 D HN 0.339 nan 8.370 nan 0.000 0.462 114 I N 2.140 122.788 120.570 0.130 0.000 2.517 114 I HA 0.155 4.327 4.170 0.004 0.000 0.280 114 I C -1.472 174.792 176.117 0.246 0.000 1.061 114 I CA -0.851 60.562 61.300 0.189 0.000 1.091 114 I CB 1.078 39.142 38.000 0.106 0.000 1.205 114 I HN 0.350 nan 8.210 nan 0.000 0.459 115 Y N 6.097 126.507 120.300 0.184 0.000 2.326 115 Y HA 0.348 4.901 4.550 0.004 0.000 0.337 115 Y C -0.970 175.119 175.900 0.315 0.000 1.023 115 Y CA -0.177 58.034 58.100 0.185 0.000 1.143 115 Y CB 0.917 39.356 38.460 -0.034 0.000 1.183 115 Y HN 0.376 nan 8.280 nan 0.000 0.485 116 Y N 6.553 126.889 120.300 0.061 0.000 2.353 116 Y HA 0.389 4.942 4.550 0.004 0.000 0.340 116 Y C -0.856 175.203 175.900 0.265 0.000 0.972 116 Y CA -0.507 57.716 58.100 0.205 0.000 1.157 116 Y CB 0.724 39.313 38.460 0.215 0.000 1.157 116 Y HN 0.493 nan 8.280 nan 0.000 0.495 117 L N 7.228 128.680 121.223 0.382 0.000 2.262 117 L HA 0.438 4.780 4.340 0.004 0.000 0.288 117 L C -0.473 176.580 176.870 0.305 0.000 1.035 117 L CA -0.482 54.654 54.840 0.494 0.000 0.820 117 L CB 0.426 42.820 42.059 0.558 0.000 1.204 117 L HN 0.579 nan 8.230 nan 0.000 0.424 118 M N 0.696 120.441 119.600 0.243 0.000 2.227 118 M HA 0.393 4.876 4.480 0.004 0.000 0.335 118 M C -0.734 175.231 176.300 -0.559 0.000 1.053 118 M CA -0.740 54.536 55.300 -0.039 0.000 0.973 118 M CB 1.782 34.479 32.600 0.162 0.000 1.623 118 M HN 0.252 nan 8.290 nan 0.000 0.434 119 D N 3.785 123.673 120.400 -0.853 0.000 2.346 119 D HA 0.148 4.791 4.640 0.004 0.000 0.267 119 D C -0.445 175.587 176.300 -0.447 0.000 1.320 119 D CA -0.088 53.266 54.000 -1.078 0.000 0.951 119 D CB 0.508 40.974 40.800 -0.557 0.000 1.079 119 D HN 0.604 nan 8.370 nan 0.000 0.509 120 L N 3.381 124.411 121.223 -0.322 0.000 2.928 120 L HA 0.183 4.526 4.340 0.004 0.000 0.236 120 L C 0.391 177.290 176.870 0.048 0.000 1.290 120 L CA -0.139 54.688 54.840 -0.022 0.000 1.099 120 L CB -0.773 41.411 42.059 0.207 0.000 1.437 120 L HN 0.347 nan 8.230 nan 0.000 0.493 121 S N -2.311 113.382 115.700 -0.012 0.000 2.646 121 S HA 0.250 4.722 4.470 0.004 0.000 0.276 121 S C -0.046 174.613 174.600 0.100 0.000 1.222 121 S CA -0.551 57.697 58.200 0.079 0.000 1.014 121 S CB 0.517 63.761 63.200 0.073 0.000 0.991 121 S HN 0.221 nan 8.310 nan 0.000 0.533 122 Y N 2.514 122.845 120.300 0.052 0.000 2.643 122 Y HA 0.226 4.778 4.550 0.004 0.000 0.353 122 Y C 1.033 176.951 175.900 0.031 0.000 1.257 122 Y CA 1.131 59.253 58.100 0.038 0.000 1.779 122 Y CB -0.670 37.815 38.460 0.041 0.000 1.495 122 Y HN 0.987 nan 8.280 nan 0.000 0.466 123 S N 0.896 116.587 115.700 -0.015 0.000 1.936 123 S HA -0.059 4.413 4.470 0.004 0.000 0.184 123 S C 0.684 175.253 174.600 -0.052 0.000 0.757 123 S CA -0.366 57.843 58.200 0.014 0.000 1.740 123 S CB -0.489 62.759 63.200 0.079 0.000 1.156 123 S HN 0.449 nan 8.310 nan 0.000 0.474 124 M N 1.883 121.433 119.600 -0.084 0.000 2.509 124 M HA 0.331 4.813 4.480 0.004 0.000 0.250 124 M C 1.869 178.096 176.300 -0.122 0.000 1.132 124 M CA 0.625 55.876 55.300 -0.081 0.000 1.080 124 M CB -0.940 31.614 32.600 -0.076 0.000 1.408 124 M HN 0.437 nan 8.290 nan 0.000 0.484 125 K N 1.691 121.961 120.400 -0.216 0.000 2.127 125 K HA -0.258 4.065 4.320 0.004 0.000 0.212 125 K C 1.025 177.503 176.600 -0.204 0.000 1.050 125 K CA 2.485 58.604 56.287 -0.280 0.000 0.929 125 K CB -0.045 32.156 32.500 -0.497 0.000 0.715 125 K HN 0.405 nan 8.250 nan 0.000 0.457 126 D N 0.111 120.418 120.400 -0.156 0.000 2.312 126 D HA -0.101 4.541 4.640 0.004 0.000 0.211 126 D C -0.217 176.038 176.300 -0.075 0.000 0.964 126 D CA 0.737 54.666 54.000 -0.119 0.000 0.877 126 D CB -0.093 40.660 40.800 -0.078 0.000 0.924 126 D HN 0.210 nan 8.370 nan 0.000 0.515 127 D N 0.403 120.772 120.400 -0.052 0.000 2.590 127 D HA 0.334 4.976 4.640 0.004 0.000 0.280 127 D C 0.141 176.450 176.300 0.014 0.000 1.197 127 D CA -0.338 53.662 54.000 -0.001 0.000 0.967 127 D CB 1.046 41.849 40.800 0.006 0.000 0.987 127 D HN 0.099 nan 8.370 nan 0.000 0.508 128 L N -0.275 120.976 121.223 0.046 0.000 3.236 128 L HA 0.288 4.630 4.340 0.004 0.000 0.225 128 L C 0.868 177.891 176.870 0.255 0.000 1.995 128 L CA -0.716 54.172 54.840 0.080 0.000 2.089 128 L CB -0.416 41.651 42.059 0.013 0.000 2.074 128 L HN 0.263 nan 8.230 nan 0.000 0.567 129 W N 0.407 121.663 121.300 -0.074 0.000 1.834 129 W HA -0.456 4.206 4.660 0.004 0.000 0.337 129 W C 1.649 178.122 176.519 -0.078 0.000 1.777 129 W CA 2.485 59.786 57.345 -0.073 0.000 2.096 129 W CB -2.333 27.093 29.460 -0.057 0.000 0.929 129 W HN 0.511 nan 8.180 nan 0.000 0.461 130 S N 1.532 117.223 115.700 -0.015 0.000 2.653 130 S HA 0.045 4.517 4.470 0.004 0.000 0.233 130 S C 1.561 176.097 174.600 -0.107 0.000 0.970 130 S CA 0.723 58.776 58.200 -0.245 0.000 0.947 130 S CB -0.933 62.167 63.200 -0.166 0.000 0.771 130 S HN 0.362 nan 8.310 nan 0.000 0.538 131 I N 1.624 122.158 120.570 -0.060 0.000 3.620 131 I HA -0.049 4.123 4.170 0.004 0.000 0.305 131 I C 2.392 178.404 176.117 -0.175 0.000 1.243 131 I CA 0.316 61.542 61.300 -0.124 0.000 1.196 131 I CB -0.309 37.612 38.000 -0.131 0.000 1.004 131 I HN 0.535 nan 8.210 nan 0.000 0.487 132 Q N 1.477 121.185 119.800 -0.154 0.000 2.123 132 Q HA -0.203 4.139 4.340 0.004 0.000 0.199 132 Q C 1.389 177.323 176.000 -0.110 0.000 0.966 132 Q CA 1.498 57.215 55.803 -0.142 0.000 0.845 132 Q CB -0.147 28.493 28.738 -0.163 0.000 0.907 132 Q HN 0.576 nan 8.270 nan 0.000 0.439 133 N N 0.767 119.396 118.700 -0.118 0.000 2.103 133 N HA -0.264 4.479 4.740 0.004 0.000 0.200 133 N C 2.061 177.516 175.510 -0.092 0.000 1.016 133 N CA 2.190 55.182 53.050 -0.097 0.000 0.890 133 N CB -0.394 38.043 38.487 -0.083 0.000 1.075 133 N HN 0.198 nan 8.380 nan 0.000 0.506 134 L N 0.206 121.358 121.223 -0.118 0.000 2.026 134 L HA -0.313 4.029 4.340 0.004 0.000 0.231 134 L C 2.617 179.404 176.870 -0.138 0.000 1.095 134 L CA 2.064 56.832 54.840 -0.121 0.000 0.810 134 L CB -1.639 40.375 42.059 -0.075 0.000 0.909 134 L HN 0.447 nan 8.230 nan 0.000 0.444 135 G N -1.439 107.386 108.800 0.042 0.000 2.459 135 G HA2 -0.259 3.703 3.960 0.004 0.000 0.217 135 G HA3 -0.259 3.703 3.960 0.004 0.000 0.217 135 G C 1.541 176.360 174.900 -0.136 0.000 1.183 135 G CA 1.458 46.513 45.100 -0.075 0.000 0.776 135 G HN 0.354 nan 8.290 nan 0.000 0.552 136 T N 0.628 115.133 114.554 -0.081 0.000 2.706 136 T HA 0.008 4.360 4.350 0.004 0.000 0.255 136 T C 2.426 177.077 174.700 -0.082 0.000 1.048 136 T CA 1.116 63.169 62.100 -0.079 0.000 1.153 136 T CB -0.130 68.698 68.868 -0.066 0.000 0.865 136 T HN 0.025 nan 8.240 nan 0.000 0.414 137 K N 1.292 121.647 120.400 -0.075 0.000 2.211 137 K HA 0.029 4.352 4.320 0.004 0.000 0.204 137 K C 2.173 178.741 176.600 -0.052 0.000 1.047 137 K CA 0.846 57.099 56.287 -0.056 0.000 0.935 137 K CB -0.715 31.759 32.500 -0.043 0.000 0.728 137 K HN 0.369 nan 8.250 nan 0.000 0.452 138 L N -0.024 121.146 121.223 -0.089 0.000 1.993 138 L HA -0.118 4.224 4.340 0.004 0.000 0.206 138 L C 2.500 179.320 176.870 -0.085 0.000 1.074 138 L CA 1.127 55.919 54.840 -0.080 0.000 0.746 138 L CB -0.910 41.062 42.059 -0.145 0.000 0.896 138 L HN 0.075 nan 8.230 nan 0.000 0.435 139 A N 0.938 123.683 122.820 -0.125 0.000 1.883 139 A HA -0.386 3.936 4.320 0.004 0.000 0.222 139 A C 2.396 179.942 177.584 -0.064 0.000 1.339 139 A CA 3.837 55.812 52.037 -0.104 0.000 0.692 139 A CB -1.597 17.335 19.000 -0.112 0.000 0.845 139 A HN 0.604 nan 8.150 nan 0.000 0.467 140 T N -2.398 112.124 114.554 -0.052 0.000 2.555 140 T HA -0.274 4.078 4.350 0.004 0.000 0.264 140 T C 1.794 176.484 174.700 -0.017 0.000 1.083 140 T CA 1.736 63.817 62.100 -0.032 0.000 1.179 140 T CB -0.741 68.110 68.868 -0.029 0.000 0.863 140 T HN 0.537 nan 8.240 nan 0.000 0.412 141 Q N -0.136 119.658 119.800 -0.011 0.000 2.508 141 Q HA 0.038 4.380 4.340 0.004 0.000 0.214 141 Q C 1.694 177.704 176.000 0.017 0.000 0.979 141 Q CA 0.735 56.543 55.803 0.009 0.000 0.911 141 Q CB -0.121 28.628 28.738 0.019 0.000 0.969 141 Q HN 0.540 nan 8.270 nan 0.000 0.504 142 M N -1.646 117.952 119.600 -0.003 0.000 2.421 142 M HA 0.082 4.564 4.480 0.004 0.000 0.258 142 M C 1.546 177.842 176.300 -0.008 0.000 1.122 142 M CA 0.394 55.691 55.300 -0.006 0.000 1.078 142 M CB -0.118 32.456 32.600 -0.044 0.000 1.380 142 M HN 0.072 nan 8.290 nan 0.000 0.499 143 R N 0.964 121.456 120.500 -0.014 0.000 2.103 143 R HA -0.146 4.196 4.340 0.004 0.000 0.242 143 R C 1.389 177.694 176.300 0.008 0.000 1.142 143 R CA 1.331 57.425 56.100 -0.011 0.000 0.960 143 R CB -0.183 30.108 30.300 -0.015 0.000 0.858 143 R HN 0.273 nan 8.270 nan 0.000 0.439 144 K N 0.010 120.421 120.400 0.018 0.000 2.616 144 K HA -0.070 4.252 4.320 0.004 0.000 0.192 144 K C 0.791 177.421 176.600 0.050 0.000 1.031 144 K CA 0.491 56.796 56.287 0.030 0.000 1.004 144 K CB 0.247 32.765 32.500 0.029 0.000 0.810 144 K HN 0.028 nan 8.250 nan 0.000 0.497 145 L N -1.720 119.538 121.223 0.058 0.000 3.076 145 L HA 0.156 4.498 4.340 0.004 0.000 0.271 145 L C -0.070 176.852 176.870 0.086 0.000 1.152 145 L CA 0.352 55.252 54.840 0.100 0.000 0.996 145 L CB 1.600 43.756 42.059 0.163 0.000 1.453 145 L HN -0.101 nan 8.230 nan 0.000 0.571 146 T N -2.993 111.582 114.554 0.036 0.000 2.894 146 T HA 0.267 4.620 4.350 0.004 0.000 0.309 146 T C 0.437 175.135 174.700 -0.002 0.000 1.208 146 T CA 0.320 62.430 62.100 0.016 0.000 1.016 146 T CB 1.727 70.578 68.868 -0.028 0.000 1.192 146 T HN -0.136 nan 8.240 nan 0.000 0.491 147 S N 2.818 118.516 115.700 -0.002 0.000 2.441 147 S HA 0.212 4.685 4.470 0.004 0.000 0.224 147 S C 0.626 175.211 174.600 -0.025 0.000 1.043 147 S CA 0.355 58.550 58.200 -0.009 0.000 0.948 147 S CB -0.353 62.847 63.200 0.001 0.000 0.810 147 S HN 0.708 nan 8.310 nan 0.000 0.504 148 N N 0.592 119.270 118.700 -0.037 0.000 2.446 148 N HA 0.472 5.215 4.740 0.004 0.000 0.265 148 N C -1.714 173.752 175.510 -0.073 0.000 0.975 148 N CA -0.534 52.485 53.050 -0.052 0.000 0.928 148 N CB 1.020 39.474 38.487 -0.055 0.000 1.160 148 N HN 0.210 nan 8.380 nan 0.000 0.495 149 L N 3.897 125.076 121.223 -0.073 0.000 2.404 149 L HA 0.544 4.887 4.340 0.004 0.000 0.272 149 L C -1.318 175.500 176.870 -0.087 0.000 0.980 149 L CA -0.567 54.218 54.840 -0.091 0.000 0.836 149 L CB 1.142 43.141 42.059 -0.101 0.000 1.238 149 L HN 0.488 nan 8.230 nan 0.000 0.408 150 R N 6.122 126.578 120.500 -0.074 0.000 2.460 150 R HA 0.697 5.039 4.340 0.004 0.000 0.303 150 R C -0.670 175.586 176.300 -0.074 0.000 0.968 150 R CA -0.603 55.462 56.100 -0.058 0.000 0.889 150 R CB 1.825 32.113 30.300 -0.020 0.000 1.123 150 R HN 0.851 nan 8.270 nan 0.000 0.455 151 I N -2.004 118.496 120.570 -0.116 0.000 2.740 151 I HA 0.917 5.090 4.170 0.004 0.000 0.303 151 I C -0.099 176.057 176.117 0.066 0.000 1.044 151 I CA -1.031 60.171 61.300 -0.164 0.000 1.064 151 I CB 2.701 40.327 38.000 -0.623 0.000 1.249 151 I HN 0.570 nan 8.210 nan 0.000 0.433 152 G N 3.085 112.025 108.800 0.233 0.000 2.646 152 G HA2 0.722 4.685 3.960 0.004 0.000 0.291 152 G HA3 0.722 4.685 3.960 0.004 0.000 0.291 152 G C -1.711 173.246 174.900 0.095 0.000 1.445 152 G CA -0.768 44.528 45.100 0.326 0.000 0.814 152 G HN 1.030 nan 8.290 nan 0.000 0.495 153 F N -1.160 118.511 119.950 -0.465 0.000 2.693 153 F HA 0.863 5.393 4.527 0.004 0.000 0.309 153 F C -0.160 175.456 175.800 -0.307 0.000 1.129 153 F CA -0.588 57.036 58.000 -0.625 0.000 0.948 153 F CB 1.573 40.472 39.000 -0.168 0.000 1.315 153 F HN 1.041 nan 8.300 nan 0.000 0.447 154 G N 0.341 109.040 108.800 -0.169 0.000 2.694 154 G HA2 0.874 4.837 3.960 0.004 0.000 0.290 154 G HA3 0.874 4.837 3.960 0.004 0.000 0.290 154 G C -2.224 172.892 174.900 0.360 0.000 1.386 154 G CA -0.586 44.606 45.100 0.154 0.000 0.872 154 G HN 1.338 nan 8.290 nan 0.000 0.475 155 A N -0.788 122.266 122.820 0.391 0.000 2.527 155 A HA 0.989 5.312 4.320 0.004 0.000 0.293 155 A C -1.180 176.796 177.584 0.655 0.000 1.117 155 A CA -0.735 51.568 52.037 0.443 0.000 0.723 155 A CB 1.509 20.720 19.000 0.352 0.000 1.313 155 A HN 1.910 nan 8.150 nan 0.000 0.411 156 F N -1.880 118.234 119.950 0.273 0.000 2.685 156 F HA 0.812 5.342 4.527 0.004 0.000 0.315 156 F C -0.182 175.398 175.800 -0.366 0.000 1.126 156 F CA -0.654 57.301 58.000 -0.075 0.000 0.950 156 F CB 1.164 40.283 39.000 0.198 0.000 1.360 156 F HN 0.654 nan 8.300 nan 0.000 0.469 157 V N -0.737 119.021 119.914 -0.259 0.000 4.178 157 V HA 0.472 4.594 4.120 0.004 0.000 0.173 157 V C -1.274 174.888 176.094 0.113 0.000 1.265 157 V CA 1.143 63.355 62.300 -0.147 0.000 1.269 157 V CB 1.080 32.711 31.823 -0.320 0.000 1.466 157 V HN 1.002 nan 8.190 nan 0.000 0.573 158 D N -0.863 119.579 120.400 0.070 0.000 2.913 158 D HA 0.176 4.818 4.640 0.004 0.000 0.293 158 D C -1.514 174.846 176.300 0.099 0.000 1.238 158 D CA -0.535 53.549 54.000 0.140 0.000 0.738 158 D CB 1.190 42.078 40.800 0.148 0.000 1.254 158 D HN 0.209 nan 8.370 nan 0.000 0.429 159 K N 2.005 122.448 120.400 0.072 0.000 2.361 159 K HA 0.157 4.480 4.320 0.004 0.000 0.283 159 K C -1.817 174.872 176.600 0.149 0.000 1.078 159 K CA -0.861 55.452 56.287 0.044 0.000 1.041 159 K CB 0.391 32.869 32.500 -0.036 0.000 0.932 159 K HN 0.101 nan 8.250 nan 0.000 0.462 160 P HA -0.041 nan 4.420 nan 0.000 0.238 160 P C -0.603 176.745 177.300 0.079 0.000 1.679 160 P CA 0.329 63.484 63.100 0.092 0.000 1.080 160 P CB 0.184 31.917 31.700 0.055 0.000 1.961 161 V N 0.878 120.867 119.914 0.126 0.000 3.226 161 V HA 0.191 4.313 4.120 0.004 0.000 0.304 161 V C 1.581 177.670 176.094 -0.008 0.000 1.336 161 V CA 0.306 62.643 62.300 0.062 0.000 1.066 161 V CB 1.637 33.493 31.823 0.055 0.000 1.087 161 V HN 0.333 nan 8.190 nan 0.000 0.451 162 S N 2.261 117.920 115.700 -0.069 0.000 2.557 162 S HA -0.287 4.185 4.470 0.004 0.000 0.344 162 S C -0.907 173.563 174.600 -0.217 0.000 1.291 162 S CA 2.675 60.793 58.200 -0.136 0.000 1.306 162 S CB -2.544 60.572 63.200 -0.139 0.000 1.335 162 S HN 0.750 nan 8.310 nan 0.000 0.466 163 P HA 0.301 nan 4.420 nan 0.000 0.225 163 P C 1.174 178.280 177.300 -0.324 0.000 1.142 163 P CA 0.548 63.392 63.100 -0.425 0.000 0.894 163 P CB -0.124 31.208 31.700 -0.614 0.000 0.895 164 Y N -0.671 119.623 120.300 -0.011 0.000 2.133 164 Y HA -0.028 4.525 4.550 0.004 0.000 0.287 164 Y C 1.823 177.719 175.900 -0.007 0.000 1.134 164 Y CA 0.207 58.327 58.100 0.032 0.000 1.133 164 Y CB -0.761 37.763 38.460 0.106 0.000 0.987 164 Y HN -0.086 nan 8.280 nan 0.000 0.502 165 M N -0.028 119.665 119.600 0.155 0.000 2.232 165 M HA -0.006 4.477 4.480 0.004 0.000 0.321 165 M C -0.989 175.303 176.300 -0.013 0.000 1.101 165 M CA -0.183 55.182 55.300 0.109 0.000 1.181 165 M CB 0.350 33.012 32.600 0.103 0.000 1.432 165 M HN 0.208 nan 8.290 nan 0.000 0.457 166 Y N 4.835 125.166 120.300 0.052 0.000 2.517 166 Y HA 0.155 4.707 4.550 0.004 0.000 0.341 166 Y C 0.052 175.954 175.900 0.003 0.000 1.247 166 Y CA -0.235 57.879 58.100 0.024 0.000 1.774 166 Y CB -1.057 37.411 38.460 0.013 0.000 1.641 166 Y HN 0.494 nan 8.280 nan 0.000 0.457 167 I N -0.039 120.510 120.570 -0.034 0.000 3.153 167 I HA -0.184 3.989 4.170 0.004 0.000 0.330 167 I C 0.949 177.081 176.117 0.026 0.000 1.198 167 I CA 0.559 61.845 61.300 -0.022 0.000 1.475 167 I CB 0.231 38.193 38.000 -0.064 0.000 1.295 167 I HN 0.365 nan 8.210 nan 0.000 0.540 168 S N 6.766 122.477 115.700 0.018 0.000 2.808 168 S HA 0.134 4.606 4.470 0.004 0.000 0.342 168 S C -1.310 173.305 174.600 0.026 0.000 1.154 168 S CA -0.907 57.304 58.200 0.019 0.000 1.476 168 S CB -0.224 62.976 63.200 -0.000 0.000 1.290 168 S HN 0.666 nan 8.310 nan 0.000 0.582 169 P HA 0.262 nan 4.420 nan 0.000 0.204 169 P C -2.285 175.043 177.300 0.047 0.000 1.214 169 P CA 0.054 63.191 63.100 0.063 0.000 0.902 169 P CB -0.961 30.810 31.700 0.117 0.000 0.733 170 P HA 0.197 nan 4.420 nan 0.000 0.285 170 P C 0.288 177.565 177.300 -0.039 0.000 1.259 170 P CA -0.005 63.119 63.100 0.041 0.000 0.794 170 P CB 0.425 32.202 31.700 0.128 0.000 0.940 171 E N 1.937 122.122 120.200 -0.025 0.000 2.396 171 E HA -0.165 4.187 4.350 0.004 0.000 0.200 171 E C 1.249 177.788 176.600 -0.101 0.000 1.023 171 E CA 0.767 57.139 56.400 -0.046 0.000 0.857 171 E CB -0.192 29.496 29.700 -0.021 0.000 0.775 171 E HN 0.476 nan 8.360 nan 0.000 0.525 172 A N 0.497 123.227 122.820 -0.150 0.000 2.252 172 A HA -0.000 4.322 4.320 0.004 0.000 0.207 172 A C 1.337 178.542 177.584 -0.631 0.000 1.194 172 A CA 0.265 52.139 52.037 -0.270 0.000 0.809 172 A CB 0.114 19.047 19.000 -0.112 0.000 0.814 172 A HN 0.114 nan 8.150 nan 0.000 0.482 173 L N -0.793 120.135 121.223 -0.491 0.000 3.141 173 L HA 0.420 4.762 4.340 0.004 0.000 0.267 173 L C 0.530 177.280 176.870 -0.201 0.000 1.281 173 L CA 0.346 54.892 54.840 -0.490 0.000 1.037 173 L CB 0.136 41.944 42.059 -0.418 0.000 1.407 173 L HN 0.122 nan 8.230 nan 0.000 0.566 174 E N 0.350 120.464 120.200 -0.143 0.000 2.445 174 E HA 0.226 4.578 4.350 0.004 0.000 0.189 174 E C -0.325 176.246 176.600 -0.048 0.000 1.069 174 E CA 0.260 56.626 56.400 -0.056 0.000 0.871 174 E CB -0.111 29.566 29.700 -0.039 0.000 0.991 174 E HN 0.368 nan 8.360 nan 0.000 0.481 175 N N 0.722 119.363 118.700 -0.098 0.000 2.726 175 N HA 0.174 4.916 4.740 0.004 0.000 0.253 175 N C -2.729 172.721 175.510 -0.100 0.000 1.530 175 N CA -1.173 51.837 53.050 -0.066 0.000 0.772 175 N CB 1.493 39.946 38.487 -0.057 0.000 1.220 175 N HN -0.089 nan 8.380 nan 0.000 0.508 176 P HA -0.256 nan 4.420 nan 0.000 0.289 176 P C 0.642 177.840 177.300 -0.170 0.000 1.743 176 P CA 0.612 63.602 63.100 -0.184 0.000 1.453 176 P CB 0.382 32.015 31.700 -0.113 0.000 0.712 177 c N -2.783 115.620 118.600 -0.328 0.000 3.338 177 c HA -0.174 4.398 4.570 0.004 0.000 0.254 177 c C 1.245 175.283 174.090 -0.087 0.000 1.468 177 c CA 0.680 56.833 56.329 -0.295 0.000 2.015 177 c CB -3.209 39.063 42.510 -0.396 0.000 1.340 177 c HN 0.641 nan 8.230 nan 0.000 0.538 178 Y N 1.350 121.522 120.300 -0.214 0.000 2.462 178 Y HA 0.263 4.815 4.550 0.004 0.000 0.253 178 Y C 1.159 176.992 175.900 -0.112 0.000 1.095 178 Y CA 0.329 58.353 58.100 -0.127 0.000 1.283 178 Y CB -0.422 37.982 38.460 -0.094 0.000 1.138 178 Y HN 0.619 nan 8.280 nan 0.000 0.522 179 D N 0.762 121.210 120.400 0.080 0.000 2.676 179 D HA 0.118 4.760 4.640 0.004 0.000 0.239 179 D C 0.960 177.206 176.300 -0.090 0.000 1.213 179 D CA 0.667 54.648 54.000 -0.031 0.000 0.835 179 D CB -0.377 40.458 40.800 0.059 0.000 1.009 179 D HN 0.616 nan 8.370 nan 0.000 0.479 180 M N -4.075 115.454 119.600 -0.118 0.000 1.522 180 M HA 0.232 4.714 4.480 0.004 0.000 0.220 180 M C -1.018 175.226 176.300 -0.093 0.000 0.919 180 M CA -0.622 54.614 55.300 -0.106 0.000 0.880 180 M CB 0.511 33.034 32.600 -0.128 0.000 1.807 180 M HN -0.227 nan 8.290 nan 0.000 0.688 181 K N 1.765 122.115 120.400 -0.083 0.000 5.472 181 K HA -0.002 4.320 4.320 0.004 0.000 0.892 181 K C -0.407 176.191 176.600 -0.002 0.000 1.918 181 K CA 1.166 57.428 56.287 -0.042 0.000 1.518 181 K CB -1.768 30.695 32.500 -0.063 0.000 2.620 181 K HN 0.717 nan 8.250 nan 0.000 0.228 182 T N -0.900 113.673 114.554 0.031 0.000 3.664 182 T HA -0.003 4.349 4.350 0.004 0.000 0.301 182 T C 0.014 174.760 174.700 0.076 0.000 0.877 182 T CA 0.383 62.528 62.100 0.075 0.000 0.864 182 T CB 0.189 69.164 68.868 0.177 0.000 1.209 182 T HN 0.788 nan 8.240 nan 0.000 0.764 183 T N 0.678 115.270 114.554 0.063 0.000 3.978 183 T HA -0.279 4.073 4.350 0.004 0.000 0.339 183 T C 0.742 175.479 174.700 0.061 0.000 0.764 183 T CA 0.499 62.636 62.100 0.061 0.000 1.874 183 T CB -3.332 65.565 68.868 0.049 0.000 1.901 183 T HN 1.031 nan 8.240 nan 0.000 0.814 184 c N 2.002 120.656 118.600 0.090 0.000 2.590 184 c HA 0.529 5.102 4.570 0.004 0.000 0.411 184 c C 1.654 175.790 174.090 0.077 0.000 1.420 184 c CA -1.716 54.682 56.329 0.115 0.000 1.643 184 c CB -1.370 41.273 42.510 0.222 0.000 2.528 184 c HN 0.816 nan 8.230 nan 0.000 0.606 185 L N 3.001 124.262 121.223 0.063 0.000 2.492 185 L HA 0.362 4.704 4.340 0.004 0.000 0.280 185 L C -1.616 175.302 176.870 0.079 0.000 1.240 185 L CA -1.166 53.701 54.840 0.044 0.000 0.831 185 L CB -0.737 41.329 42.059 0.011 0.000 1.100 185 L HN 0.430 nan 8.230 nan 0.000 0.505 186 P HA -0.072 nan 4.420 nan 0.000 0.267 186 P C -0.421 177.010 177.300 0.219 0.000 1.195 186 P CA -0.019 63.144 63.100 0.105 0.000 0.773 186 P CB 0.525 32.264 31.700 0.064 0.000 0.837 187 M N 1.867 121.612 119.600 0.242 0.000 2.228 187 M HA 0.376 4.858 4.480 0.004 0.000 0.326 187 M C 0.022 176.550 176.300 0.380 0.000 1.122 187 M CA 0.331 55.826 55.300 0.326 0.000 1.161 187 M CB 0.324 33.051 32.600 0.211 0.000 1.437 187 M HN 0.344 nan 8.290 nan 0.000 0.465 188 F N -1.022 118.983 119.950 0.092 0.000 2.815 188 F HA 0.697 5.226 4.527 0.004 0.000 0.328 188 F C 0.911 176.777 175.800 0.109 0.000 0.982 188 F CA 0.037 58.065 58.000 0.048 0.000 1.154 188 F CB -0.521 38.502 39.000 0.037 0.000 0.980 188 F HN 0.863 nan 8.300 nan 0.000 0.603 189 G N 0.965 109.640 108.800 -0.207 0.000 4.240 189 G HA2 -0.195 3.767 3.960 0.004 0.000 0.254 189 G HA3 -0.195 3.767 3.960 0.004 0.000 0.254 189 G C -0.879 174.138 174.900 0.195 0.000 1.712 189 G CA 0.123 45.245 45.100 0.036 0.000 1.374 189 G HN 0.810 nan 8.290 nan 0.000 0.631 190 Y N 2.000 122.460 120.300 0.267 0.000 2.313 190 Y HA 0.673 5.225 4.550 0.004 0.000 0.320 190 Y C -0.854 175.409 175.900 0.604 0.000 1.171 190 Y CA -0.694 57.664 58.100 0.430 0.000 1.093 190 Y CB 1.260 39.961 38.460 0.402 0.000 1.224 190 Y HN 0.536 nan 8.280 nan 0.000 0.421 191 K N 4.318 124.772 120.400 0.089 0.000 2.292 191 K HA 0.358 4.680 4.320 0.004 0.000 0.257 191 K C -1.632 174.679 176.600 -0.481 0.000 0.940 191 K CA -0.950 55.275 56.287 -0.104 0.000 0.811 191 K CB 0.802 33.410 32.500 0.180 0.000 1.120 191 K HN 0.778 nan 8.250 nan 0.000 0.428 192 H N 4.414 123.133 119.070 -0.585 0.000 2.690 192 H HA 0.130 4.689 4.556 0.004 0.000 0.289 192 H C 0.183 175.325 175.328 -0.309 0.000 1.089 192 H CA -0.308 55.541 56.048 -0.333 0.000 1.299 192 H CB 0.842 30.515 29.762 -0.148 0.000 1.405 192 H HN 0.405 nan 8.280 nan 0.000 0.463 193 V N 5.772 125.428 119.914 -0.430 0.000 2.500 193 V HA 0.205 4.328 4.120 0.004 0.000 0.243 193 V C 0.045 175.768 176.094 -0.617 0.000 1.039 193 V CA 0.843 62.778 62.300 -0.610 0.000 1.053 193 V CB -0.088 31.306 31.823 -0.715 0.000 0.695 193 V HN 0.572 nan 8.190 nan 0.000 0.463 194 L N 2.399 123.284 121.223 -0.563 0.000 2.491 194 L HA 0.444 4.786 4.340 0.004 0.000 0.267 194 L C -0.178 176.790 176.870 0.163 0.000 0.971 194 L CA 0.030 54.745 54.840 -0.208 0.000 0.857 194 L CB 1.323 43.374 42.059 -0.013 0.000 1.226 194 L HN 0.505 nan 8.230 nan 0.000 0.408 195 T N 2.132 116.783 114.554 0.163 0.000 2.900 195 T HA 0.302 4.655 4.350 0.004 0.000 0.307 195 T C 0.665 175.493 174.700 0.212 0.000 1.065 195 T CA -0.550 61.743 62.100 0.323 0.000 1.105 195 T CB 0.578 69.573 68.868 0.210 0.000 0.979 195 T HN 0.515 nan 8.240 nan 0.000 0.544 196 L N 2.653 123.973 121.223 0.161 0.000 2.615 196 L HA 0.246 4.588 4.340 0.004 0.000 0.271 196 L C 1.118 178.030 176.870 0.069 0.000 1.183 196 L CA 0.339 55.236 54.840 0.095 0.000 0.933 196 L CB -0.291 41.771 42.059 0.006 0.000 1.199 196 L HN 0.908 nan 8.230 nan 0.000 0.487 197 T N 0.380 114.977 114.554 0.071 0.000 2.693 197 T HA 0.280 4.632 4.350 0.004 0.000 0.278 197 T C 0.298 175.002 174.700 0.006 0.000 0.994 197 T CA -0.438 61.688 62.100 0.045 0.000 1.033 197 T CB 1.369 70.276 68.868 0.066 0.000 1.342 197 T HN 0.621 nan 8.240 nan 0.000 0.538 198 D N 0.063 120.464 120.400 0.003 0.000 2.197 198 D HA 0.100 4.742 4.640 0.004 0.000 0.212 198 D C 0.050 176.337 176.300 -0.022 0.000 0.963 198 D CA 0.486 54.475 54.000 -0.019 0.000 0.864 198 D CB 0.029 40.822 40.800 -0.012 0.000 1.009 198 D HN 0.310 nan 8.370 nan 0.000 0.479 199 Q N 1.041 120.844 119.800 0.005 0.000 2.257 199 Q HA 0.090 4.432 4.340 0.004 0.000 0.273 199 Q C 1.143 177.160 176.000 0.028 0.000 1.153 199 Q CA -0.109 55.702 55.803 0.013 0.000 0.922 199 Q CB 0.920 29.675 28.738 0.028 0.000 1.242 199 Q HN 0.258 nan 8.270 nan 0.000 0.409 200 V N -0.044 119.863 119.914 -0.012 0.000 2.951 200 V HA -0.152 3.970 4.120 0.004 0.000 0.255 200 V C 1.583 177.711 176.094 0.056 0.000 1.088 200 V CA 1.605 63.892 62.300 -0.023 0.000 1.109 200 V CB -0.719 31.045 31.823 -0.099 0.000 0.724 200 V HN 0.859 nan 8.190 nan 0.000 0.471 201 T N -2.168 112.404 114.554 0.031 0.000 2.857 201 T HA -0.116 4.236 4.350 0.004 0.000 0.266 201 T C 2.123 176.847 174.700 0.041 0.000 1.048 201 T CA 1.212 63.326 62.100 0.023 0.000 1.139 201 T CB -0.515 68.355 68.868 0.002 0.000 0.874 201 T HN 0.402 nan 8.240 nan 0.000 0.455 202 R N -0.233 120.301 120.500 0.058 0.000 2.148 202 R HA 0.068 4.411 4.340 0.004 0.000 0.227 202 R C 2.021 178.375 176.300 0.089 0.000 1.103 202 R CA 0.805 56.939 56.100 0.056 0.000 0.983 202 R CB -0.589 29.745 30.300 0.056 0.000 0.874 202 R HN 0.561 nan 8.270 nan 0.000 0.451 203 F N 1.042 120.967 119.950 -0.042 0.000 2.179 203 F HA -0.051 4.478 4.527 0.004 0.000 0.292 203 F C 1.766 177.481 175.800 -0.141 0.000 1.089 203 F CA 1.439 59.398 58.000 -0.068 0.000 1.295 203 F CB -0.291 38.656 39.000 -0.088 0.000 1.041 203 F HN 0.038 nan 8.300 nan 0.000 0.487 204 N N 0.131 118.925 118.700 0.157 0.000 2.182 204 N HA -0.288 4.454 4.740 0.004 0.000 0.192 204 N C 1.633 177.087 175.510 -0.093 0.000 1.007 204 N CA 1.957 55.017 53.050 0.016 0.000 0.873 204 N CB -0.171 38.319 38.487 0.006 0.000 0.998 204 N HN 0.657 nan 8.380 nan 0.000 0.436 205 E N 0.611 120.764 120.200 -0.078 0.000 2.045 205 E HA -0.040 4.313 4.350 0.004 0.000 0.190 205 E C 1.332 177.872 176.600 -0.099 0.000 0.968 205 E CA 0.555 56.907 56.400 -0.079 0.000 0.813 205 E CB -0.429 29.246 29.700 -0.043 0.000 0.780 205 E HN 0.287 nan 8.360 nan 0.000 0.455 206 E N 0.758 120.904 120.200 -0.090 0.000 2.273 206 E HA -0.155 4.197 4.350 0.004 0.000 0.198 206 E C 2.040 178.625 176.600 -0.026 0.000 1.002 206 E CA 0.982 57.359 56.400 -0.038 0.000 0.828 206 E CB 0.013 29.723 29.700 0.016 0.000 0.747 206 E HN 0.142 nan 8.360 nan 0.000 0.491 207 V N 0.693 120.439 119.914 -0.280 0.000 3.129 207 V HA -0.117 4.006 4.120 0.004 0.000 0.259 207 V C 1.903 177.862 176.094 -0.225 0.000 1.116 207 V CA 1.261 63.267 62.300 -0.489 0.000 1.127 207 V CB 0.030 31.252 31.823 -1.001 0.000 0.742 207 V HN 0.011 nan 8.190 nan 0.000 0.474 208 K N 0.313 120.630 120.400 -0.138 0.000 2.356 208 K HA 0.074 4.396 4.320 0.004 0.000 0.195 208 K C 1.882 178.470 176.600 -0.021 0.000 1.037 208 K CA 0.935 57.185 56.287 -0.061 0.000 1.014 208 K CB -0.044 32.424 32.500 -0.052 0.000 0.815 208 K HN 0.400 nan 8.250 nan 0.000 0.507 209 K N 0.338 120.722 120.400 -0.027 0.000 2.217 209 K HA 0.005 4.328 4.320 0.004 0.000 0.202 209 K C 0.201 176.795 176.600 -0.010 0.000 1.051 209 K CA 0.450 56.727 56.287 -0.016 0.000 0.952 209 K CB 0.088 32.574 32.500 -0.023 0.000 0.736 209 K HN 0.093 nan 8.250 nan 0.000 0.453 210 Q N 1.387 121.191 119.800 0.007 0.000 2.364 210 Q HA 0.086 4.429 4.340 0.004 0.000 0.267 210 Q C 0.117 176.123 176.000 0.010 0.000 0.999 210 Q CA 0.246 56.059 55.803 0.018 0.000 0.886 210 Q CB 1.438 30.228 28.738 0.088 0.000 1.243 210 Q HN 0.187 nan 8.270 nan 0.000 0.415 211 S N -1.179 114.524 115.700 0.005 0.000 2.651 211 S HA 0.647 5.119 4.470 0.004 0.000 0.279 211 S C -0.227 174.390 174.600 0.029 0.000 1.148 211 S CA -1.008 57.194 58.200 0.003 0.000 0.837 211 S CB 0.909 64.107 63.200 -0.004 0.000 1.138 211 S HN 0.346 nan 8.310 nan 0.000 0.478 212 V N 0.506 120.423 119.914 0.005 0.000 2.637 212 V HA 0.590 4.713 4.120 0.004 0.000 0.296 212 V C 0.824 176.994 176.094 0.127 0.000 1.046 212 V CA -0.216 62.102 62.300 0.032 0.000 1.066 212 V CB 0.469 32.226 31.823 -0.110 0.000 0.968 212 V HN 1.009 nan 8.190 nan 0.000 0.483 213 S N 3.004 118.826 115.700 0.203 0.000 2.638 213 S HA 0.737 5.209 4.470 0.004 0.000 0.256 213 S C -0.100 174.659 174.600 0.265 0.000 1.089 213 S CA -0.795 57.551 58.200 0.245 0.000 1.020 213 S CB 1.158 64.567 63.200 0.349 0.000 1.252 213 S HN 0.993 nan 8.310 nan 0.000 0.542 214 R N 0.754 121.395 120.500 0.235 0.000 2.907 214 R HA 0.225 4.567 4.340 0.004 0.000 0.246 214 R C -2.038 174.433 176.300 0.285 0.000 1.082 214 R CA -0.326 55.915 56.100 0.234 0.000 1.003 214 R CB 0.728 31.098 30.300 0.117 0.000 1.261 214 R HN 0.969 nan 8.270 nan 0.000 0.474 215 N N 1.892 120.785 118.700 0.322 0.000 3.229 215 N HA 0.404 5.146 4.740 0.004 0.000 0.315 215 N C 0.036 175.742 175.510 0.326 0.000 1.520 215 N CA -0.815 52.456 53.050 0.369 0.000 0.769 215 N CB 0.667 39.305 38.487 0.252 0.000 1.766 215 N HN 0.684 nan 8.380 nan 0.000 0.618 216 R N -1.659 118.910 120.500 0.114 0.000 2.279 216 R HA 0.323 4.665 4.340 0.004 0.000 0.195 216 R C -0.544 175.812 176.300 0.094 0.000 0.905 216 R CA -0.243 55.886 56.100 0.047 0.000 1.044 216 R CB 0.072 30.253 30.300 -0.199 0.000 1.056 216 R HN 0.425 nan 8.270 nan 0.000 0.535 217 D N 0.939 121.431 120.400 0.153 0.000 2.304 217 D HA 0.230 4.872 4.640 0.004 0.000 0.250 217 D C 0.702 177.055 176.300 0.089 0.000 1.107 217 D CA 0.058 54.160 54.000 0.170 0.000 0.885 217 D CB 1.820 42.832 40.800 0.353 0.000 1.192 217 D HN 0.120 nan 8.370 nan 0.000 0.436 218 A N 5.202 128.054 122.820 0.052 0.000 1.858 218 A HA -0.010 4.312 4.320 0.004 0.000 0.216 218 A C -1.410 176.134 177.584 -0.067 0.000 1.190 218 A CA 0.795 52.841 52.037 0.016 0.000 0.617 218 A CB -1.241 17.770 19.000 0.018 0.000 0.827 218 A HN 0.463 nan 8.150 nan 0.000 0.443 219 P HA 0.219 nan 4.420 nan 0.000 0.269 219 P C -0.036 176.882 177.300 -0.636 0.000 1.209 219 P CA 0.518 63.339 63.100 -0.465 0.000 0.776 219 P CB 0.724 32.017 31.700 -0.677 0.000 0.876 220 E N 1.161 121.086 120.200 -0.459 0.000 2.583 220 E HA 0.255 4.607 4.350 0.004 0.000 0.213 220 E C 1.135 177.678 176.600 -0.095 0.000 0.989 220 E CA 0.412 56.699 56.400 -0.187 0.000 0.991 220 E CB -0.034 29.716 29.700 0.083 0.000 1.040 220 E HN 0.624 nan 8.360 nan 0.000 0.481 221 G N 0.287 108.882 108.800 -0.342 0.000 2.561 221 G HA2 -0.297 3.665 3.960 0.004 0.000 0.289 221 G HA3 -0.297 3.665 3.960 0.004 0.000 0.289 221 G C 1.184 176.001 174.900 -0.138 0.000 1.169 221 G CA 0.489 45.494 45.100 -0.158 0.000 0.980 221 G HN 1.060 nan 8.290 nan 0.000 0.550 222 G N -2.239 106.463 108.800 -0.164 0.000 2.328 222 G HA2 -0.244 3.718 3.960 0.004 0.000 0.256 222 G HA3 -0.244 3.718 3.960 0.004 0.000 0.256 222 G C 1.395 176.205 174.900 -0.149 0.000 1.014 222 G CA 1.118 45.729 45.100 -0.814 0.000 0.620 222 G HN 1.387 nan 8.290 nan 0.000 0.530 223 F N 1.627 121.503 119.950 -0.124 0.000 2.216 223 F HA 0.062 4.592 4.527 0.004 0.000 0.300 223 F C 2.356 178.103 175.800 -0.089 0.000 1.085 223 F CA 1.245 59.166 58.000 -0.132 0.000 1.326 223 F CB -0.642 38.305 39.000 -0.088 0.000 1.027 223 F HN 0.194 nan 8.300 nan 0.000 0.497 224 D N -0.191 120.336 120.400 0.211 0.000 2.149 224 D HA -0.132 4.510 4.640 0.004 0.000 0.198 224 D C 2.282 178.523 176.300 -0.098 0.000 0.990 224 D CA 1.283 55.373 54.000 0.150 0.000 0.839 224 D CB -0.118 40.873 40.800 0.318 0.000 0.948 224 D HN 0.196 nan 8.370 nan 0.000 0.460 225 A N 0.220 122.912 122.820 -0.213 0.000 1.854 225 A HA -0.056 4.266 4.320 0.004 0.000 0.214 225 A C 2.411 179.749 177.584 -0.410 0.000 1.192 225 A CA 0.640 52.339 52.037 -0.562 0.000 0.611 225 A CB -0.721 17.993 19.000 -0.477 0.000 0.832 225 A HN 0.224 nan 8.150 nan 0.000 0.442 226 I N -0.895 119.578 120.570 -0.161 0.000 2.236 226 I HA -0.351 3.821 4.170 0.004 0.000 0.249 226 I C 2.676 178.679 176.117 -0.190 0.000 1.102 226 I CA 2.171 63.399 61.300 -0.119 0.000 1.365 226 I CB -0.225 37.673 38.000 -0.171 0.000 1.051 226 I HN 0.494 nan 8.210 nan 0.000 0.420 227 M N 0.395 119.869 119.600 -0.211 0.000 2.077 227 M HA -0.199 4.283 4.480 0.004 0.000 0.261 227 M C 2.206 178.361 176.300 -0.241 0.000 1.070 227 M CA 1.856 57.029 55.300 -0.212 0.000 1.125 227 M CB -0.531 31.962 32.600 -0.178 0.000 1.339 227 M HN 0.038 nan 8.290 nan 0.000 0.409 228 Q N 0.142 119.745 119.800 -0.329 0.000 2.167 228 Q HA 0.007 4.349 4.340 0.004 0.000 0.202 228 Q C 2.235 178.112 176.000 -0.205 0.000 0.970 228 Q CA 1.770 57.397 55.803 -0.294 0.000 0.855 228 Q CB -0.991 27.552 28.738 -0.325 0.000 0.911 228 Q HN 0.704 nan 8.270 nan 0.000 0.438 229 A N 0.293 122.948 122.820 -0.275 0.000 1.933 229 A HA -0.148 4.175 4.320 0.004 0.000 0.218 229 A C 2.287 179.891 177.584 0.032 0.000 1.175 229 A CA 1.937 53.843 52.037 -0.218 0.000 0.628 229 A CB -0.600 18.284 19.000 -0.195 0.000 0.814 229 A HN 0.369 nan 8.150 nan 0.000 0.444 230 T N -0.344 114.175 114.554 -0.058 0.000 2.809 230 T HA -0.049 4.304 4.350 0.004 0.000 0.260 230 T C 1.781 176.412 174.700 -0.115 0.000 1.039 230 T CA 1.740 63.770 62.100 -0.117 0.000 1.141 230 T CB -0.470 68.273 68.868 -0.208 0.000 0.869 230 T HN 0.599 nan 8.240 nan 0.000 0.437 231 V N -1.239 118.606 119.914 -0.116 0.000 3.623 231 V HA 0.249 4.371 4.120 0.004 0.000 0.271 231 V C 0.862 176.918 176.094 -0.063 0.000 1.248 231 V CA -0.245 61.991 62.300 -0.106 0.000 1.156 231 V CB -1.265 30.478 31.823 -0.133 0.000 0.870 231 V HN 0.383 nan 8.190 nan 0.000 0.453 232 c N 2.189 120.775 118.600 -0.024 0.000 2.572 232 c HA 0.399 4.971 4.570 0.004 0.000 0.428 232 c C 1.552 175.674 174.090 0.054 0.000 1.269 232 c CA -0.716 55.609 56.329 -0.008 0.000 1.640 232 c CB -1.548 40.946 42.510 -0.027 0.000 1.977 232 c HN 0.541 nan 8.230 nan 0.000 0.571 233 D N 0.965 121.439 120.400 0.124 0.000 2.149 233 D HA -0.140 4.502 4.640 0.004 0.000 0.198 233 D C 1.902 178.277 176.300 0.125 0.000 0.990 233 D CA 1.415 55.570 54.000 0.258 0.000 0.839 233 D CB 0.264 41.168 40.800 0.173 0.000 0.948 233 D HN 0.601 nan 8.370 nan 0.000 0.460 234 E N 0.964 121.203 120.200 0.065 0.000 2.007 234 E HA -0.162 4.191 4.350 0.004 0.000 0.194 234 E C 2.071 178.691 176.600 0.032 0.000 0.999 234 E CA 0.874 57.301 56.400 0.047 0.000 0.811 234 E CB -0.143 29.580 29.700 0.037 0.000 0.762 234 E HN 0.036 nan 8.360 nan 0.000 0.450 235 K N 0.855 121.271 120.400 0.027 0.000 2.020 235 K HA -0.151 4.172 4.320 0.004 0.000 0.212 235 K C 2.070 178.672 176.600 0.002 0.000 1.050 235 K CA 1.106 57.425 56.287 0.053 0.000 0.929 235 K CB -0.560 31.981 32.500 0.068 0.000 0.714 235 K HN 0.001 nan 8.250 nan 0.000 0.443 236 I N -0.137 120.307 120.570 -0.209 0.000 2.493 236 I HA -0.018 4.154 4.170 0.004 0.000 0.254 236 I C 1.029 176.942 176.117 -0.341 0.000 1.160 236 I CA 1.322 62.343 61.300 -0.464 0.000 1.445 236 I CB -0.510 36.906 38.000 -0.974 0.000 1.086 236 I HN 0.469 nan 8.210 nan 0.000 0.433 237 G N -0.054 108.642 108.800 -0.173 0.000 2.341 237 G HA2 -0.268 3.694 3.960 0.004 0.000 0.278 237 G HA3 -0.268 3.694 3.960 0.004 0.000 0.278 237 G C -0.357 174.537 174.900 -0.010 0.000 1.111 237 G CA -0.570 44.499 45.100 -0.051 0.000 0.982 237 G HN 0.341 nan 8.290 nan 0.000 0.502 238 W N 0.495 121.832 121.300 0.063 0.000 2.437 238 W HA 0.523 5.185 4.660 0.003 0.000 0.312 238 W C 1.218 177.827 176.519 0.150 0.000 1.242 238 W CA -1.061 56.358 57.345 0.123 0.000 1.340 238 W CB 0.627 30.105 29.460 0.029 0.000 1.327 238 W HN 0.163 nan 8.180 nan 0.000 0.476 239 R N 2.887 123.635 120.500 0.413 0.000 2.288 239 R HA 0.012 4.355 4.340 0.004 0.000 0.330 239 R C 0.463 176.940 176.300 0.294 0.000 1.069 239 R CA -0.249 55.994 56.100 0.239 0.000 0.941 239 R CB 0.060 30.416 30.300 0.095 0.000 0.998 239 R HN 0.596 nan 8.270 nan 0.000 0.452 240 N N 2.459 121.304 118.700 0.242 0.000 2.971 240 N HA -0.028 4.714 4.740 0.004 0.000 0.294 240 N C -0.823 174.772 175.510 0.142 0.000 1.210 240 N CA -0.177 53.010 53.050 0.229 0.000 1.157 240 N CB 0.168 38.744 38.487 0.148 0.000 1.450 240 N HN 0.681 nan 8.380 nan 0.000 0.527 241 D N -1.291 119.158 120.400 0.081 0.000 3.321 241 D HA 0.050 4.693 4.640 0.004 0.000 0.516 241 D C -0.361 175.760 176.300 -0.299 0.000 0.678 241 D CA -0.520 53.478 54.000 -0.003 0.000 1.004 241 D CB -0.374 40.423 40.800 -0.004 0.000 1.598 241 D HN 0.425 nan 8.370 nan 0.000 0.266 242 A N 0.039 122.632 122.820 -0.378 0.000 2.322 242 A HA 0.762 5.084 4.320 0.004 0.000 0.327 242 A C -0.201 177.030 177.584 -0.589 0.000 1.134 242 A CA -0.503 51.173 52.037 -0.602 0.000 0.831 242 A CB 1.852 20.628 19.000 -0.373 0.000 1.288 242 A HN 0.111 nan 8.150 nan 0.000 0.472 243 S N 0.283 115.776 115.700 -0.344 0.000 2.414 243 S HA 0.292 4.764 4.470 0.004 0.000 0.290 243 S C -0.489 174.042 174.600 -0.115 0.000 1.160 243 S CA -0.274 57.921 58.200 -0.008 0.000 1.069 243 S CB -0.822 62.561 63.200 0.304 0.000 1.012 243 S HN 0.598 nan 8.310 nan 0.000 0.510 244 H N 4.114 123.242 119.070 0.095 0.000 2.742 244 H HA 0.421 4.979 4.556 0.004 0.000 0.302 244 H C -0.043 175.336 175.328 0.084 0.000 1.069 244 H CA -0.180 55.918 56.048 0.084 0.000 1.446 244 H CB 0.348 29.943 29.762 -0.278 0.000 1.462 244 H HN 0.398 nan 8.280 nan 0.000 0.499 245 L N 3.514 124.949 121.223 0.354 0.000 2.354 245 L HA 0.433 4.776 4.340 0.004 0.000 0.269 245 L C -0.985 176.115 176.870 0.383 0.000 1.005 245 L CA -1.146 53.850 54.840 0.260 0.000 0.819 245 L CB 2.065 44.231 42.059 0.177 0.000 1.311 245 L HN 0.396 nan 8.230 nan 0.000 0.423 246 L N 2.969 124.328 121.223 0.227 0.000 2.471 246 L HA 0.453 4.795 4.340 0.004 0.000 0.263 246 L C -0.789 176.126 176.870 0.075 0.000 0.985 246 L CA -0.224 54.762 54.840 0.244 0.000 0.868 246 L CB 1.762 43.939 42.059 0.197 0.000 1.203 246 L HN 0.205 nan 8.230 nan 0.000 0.429 247 V N 4.692 124.607 119.914 0.002 0.000 2.465 247 V HA 0.335 4.457 4.120 0.004 0.000 0.279 247 V C -0.381 175.655 176.094 -0.096 0.000 1.045 247 V CA -0.281 61.903 62.300 -0.194 0.000 0.938 247 V CB 1.185 32.617 31.823 -0.651 0.000 0.986 247 V HN 0.607 nan 8.190 nan 0.000 0.467 248 F N 4.924 124.786 119.950 -0.146 0.000 2.325 248 F HA 0.501 5.030 4.527 0.004 0.000 0.369 248 F C 0.594 176.440 175.800 0.077 0.000 1.095 248 F CA -0.427 57.597 58.000 0.040 0.000 1.082 248 F CB 1.113 40.151 39.000 0.063 0.000 1.289 248 F HN 0.581 nan 8.300 nan 0.000 0.462 249 T N 1.918 116.366 114.554 -0.177 0.000 2.743 249 T HA 0.552 4.904 4.350 0.004 0.000 0.292 249 T C -0.163 174.400 174.700 -0.229 0.000 0.972 249 T CA -0.565 61.475 62.100 -0.101 0.000 0.967 249 T CB 1.428 70.327 68.868 0.053 0.000 0.926 249 T HN 0.590 nan 8.240 nan 0.000 0.459 250 T N 1.333 115.793 114.554 -0.157 0.000 2.883 250 T HA 0.363 4.715 4.350 0.004 0.000 0.301 250 T C 0.174 174.851 174.700 -0.038 0.000 1.158 250 T CA -0.515 61.508 62.100 -0.129 0.000 1.007 250 T CB 2.221 71.045 68.868 -0.075 0.000 1.186 250 T HN 0.601 nan 8.240 nan 0.000 0.499 251 D N 0.876 121.272 120.400 -0.006 0.000 2.162 251 D HA 0.454 5.097 4.640 0.004 0.000 0.205 251 D C 0.782 177.125 176.300 0.072 0.000 0.964 251 D CA 1.290 55.306 54.000 0.026 0.000 0.847 251 D CB 0.308 41.118 40.800 0.016 0.000 0.988 251 D HN 0.715 nan 8.370 nan 0.000 0.480 252 A N -1.061 121.823 122.820 0.106 0.000 4.431 252 A HA 0.444 4.766 4.320 0.004 0.000 0.247 252 A C -0.622 177.089 177.584 0.211 0.000 0.974 252 A CA -0.683 51.439 52.037 0.142 0.000 0.633 252 A CB 0.337 19.386 19.000 0.082 0.000 1.698 252 A HN -0.048 nan 8.150 nan 0.000 0.843 253 K N -0.606 119.858 120.400 0.107 0.000 2.168 253 K HA 0.360 4.682 4.320 0.004 0.000 0.244 253 K C -0.072 176.512 176.600 -0.027 0.000 1.065 253 K CA 1.087 57.393 56.287 0.032 0.000 0.808 253 K CB -0.064 32.404 32.500 -0.053 0.000 1.080 253 K HN 0.740 nan 8.250 nan 0.000 0.526 254 T N -0.576 113.846 114.554 -0.220 0.000 2.889 254 T HA 0.156 4.508 4.350 0.004 0.000 0.315 254 T C -1.539 172.790 174.700 -0.618 0.000 1.291 254 T CA -0.906 60.918 62.100 -0.460 0.000 1.028 254 T CB 0.816 69.279 68.868 -0.675 0.000 1.235 254 T HN 0.442 nan 8.240 nan 0.000 0.491 255 H N 3.541 122.220 119.070 -0.653 0.000 2.646 255 H HA 0.497 5.055 4.556 0.004 0.000 0.325 255 H C 0.656 175.513 175.328 -0.785 0.000 1.075 255 H CA -0.280 55.277 56.048 -0.818 0.000 1.421 255 H CB 0.633 29.462 29.762 -1.555 0.000 1.461 255 H HN 0.691 nan 8.280 nan 0.000 0.525 256 I N -0.394 120.007 120.570 -0.281 0.000 3.474 256 I HA 0.709 4.881 4.170 0.004 0.000 0.294 256 I C 0.312 176.479 176.117 0.084 0.000 1.185 256 I CA -1.479 59.818 61.300 -0.005 0.000 1.003 256 I CB 1.013 39.064 38.000 0.084 0.000 1.327 256 I HN 0.427 nan 8.210 nan 0.000 0.541 257 A N 1.610 124.540 122.820 0.184 0.000 2.462 257 A HA 0.523 4.845 4.320 0.004 0.000 0.243 257 A C 0.628 178.296 177.584 0.140 0.000 1.076 257 A CA -0.042 52.111 52.037 0.194 0.000 0.773 257 A CB -0.011 19.078 19.000 0.150 0.000 1.010 257 A HN 1.054 nan 8.150 nan 0.000 0.493 258 L N -0.343 120.970 121.223 0.151 0.000 2.462 258 L HA -0.257 4.085 4.340 0.004 0.000 0.463 258 L C 1.226 178.166 176.870 0.116 0.000 0.716 258 L CA 1.040 55.945 54.840 0.110 0.000 2.997 258 L CB -1.483 40.622 42.059 0.077 0.000 0.811 258 L HN 0.709 nan 8.230 nan 0.000 0.710 259 D N 0.862 121.334 120.400 0.121 0.000 2.190 259 D HA -0.108 4.535 4.640 0.004 0.000 0.200 259 D C 1.841 178.244 176.300 0.172 0.000 0.992 259 D CA 1.711 55.760 54.000 0.080 0.000 0.854 259 D CB -0.193 40.545 40.800 -0.103 0.000 0.936 259 D HN 0.608 nan 8.370 nan 0.000 0.462 260 G N -0.343 108.618 108.800 0.269 0.000 3.061 260 G HA2 -0.158 3.804 3.960 0.004 0.000 0.208 260 G HA3 -0.158 3.804 3.960 0.004 0.000 0.208 260 G C 1.442 176.418 174.900 0.126 0.000 1.175 260 G CA -0.281 44.969 45.100 0.250 0.000 0.812 260 G HN 0.126 nan 8.290 nan 0.000 0.523 261 R N -0.094 120.462 120.500 0.092 0.000 2.093 261 R HA 0.103 4.446 4.340 0.004 0.000 0.224 261 R C 2.253 178.564 176.300 0.018 0.000 1.101 261 R CA 0.307 56.433 56.100 0.044 0.000 0.979 261 R CB -0.190 30.131 30.300 0.036 0.000 0.877 261 R HN 0.360 nan 8.270 nan 0.000 0.441 262 L N 0.189 121.423 121.223 0.018 0.000 1.990 262 L HA -0.168 4.174 4.340 0.004 0.000 0.213 262 L C 2.460 179.272 176.870 -0.095 0.000 1.072 262 L CA 1.780 56.595 54.840 -0.043 0.000 0.755 262 L CB -0.998 41.024 42.059 -0.062 0.000 0.889 262 L HN 0.209 nan 8.230 nan 0.000 0.432 263 A N -0.339 122.420 122.820 -0.102 0.000 2.259 263 A HA 0.086 4.408 4.320 0.004 0.000 0.212 263 A C 1.796 179.345 177.584 -0.058 0.000 1.178 263 A CA 1.122 53.081 52.037 -0.130 0.000 0.734 263 A CB -0.772 18.235 19.000 0.012 0.000 0.774 263 A HN 0.700 nan 8.150 nan 0.000 0.481 264 G N -1.497 107.282 108.800 -0.035 0.000 2.141 264 G HA2 -0.221 3.741 3.960 0.004 0.000 0.242 264 G HA3 -0.221 3.741 3.960 0.004 0.000 0.242 264 G C 0.069 174.959 174.900 -0.016 0.000 0.982 264 G CA 0.207 45.291 45.100 -0.027 0.000 0.662 264 G HN 0.528 nan 8.290 nan 0.000 0.527 265 I N 1.472 122.040 120.570 -0.004 0.000 2.304 265 I HA 0.370 4.542 4.170 0.004 0.000 0.291 265 I C 1.429 177.547 176.117 0.002 0.000 1.018 265 I CA -0.400 60.893 61.300 -0.011 0.000 1.260 265 I CB 1.527 39.511 38.000 -0.027 0.000 1.390 265 I HN 0.125 nan 8.210 nan 0.000 0.475 266 V N 1.995 121.907 119.914 -0.003 0.000 3.380 266 V HA 0.238 4.360 4.120 0.004 0.000 0.307 266 V C 0.295 176.392 176.094 0.006 0.000 1.434 266 V CA -0.296 62.008 62.300 0.006 0.000 1.075 266 V CB -0.083 31.742 31.823 0.004 0.000 0.954 266 V HN 0.811 nan 8.190 nan 0.000 0.444 267 Q N 2.081 121.881 119.800 -0.001 0.000 2.290 267 Q HA 0.495 4.837 4.340 0.004 0.000 0.259 267 Q C -2.776 173.231 176.000 0.013 0.000 0.941 267 Q CA -2.127 53.678 55.803 0.003 0.000 0.912 267 Q CB 2.329 31.062 28.738 -0.009 0.000 1.244 267 Q HN 0.299 nan 8.270 nan 0.000 0.441 268 P HA 0.000 nan 4.420 nan 0.000 0.271 268 P C -0.798 176.530 177.300 0.047 0.000 1.218 268 P CA -0.307 62.815 63.100 0.037 0.000 0.780 268 P CB 0.503 32.223 31.700 0.033 0.000 0.901 269 N N 2.576 121.312 118.700 0.061 0.000 2.440 269 N HA -0.053 4.689 4.740 0.004 0.000 0.265 269 N C 0.356 175.907 175.510 0.069 0.000 1.239 269 N CA 0.200 53.298 53.050 0.081 0.000 0.909 269 N CB 0.261 38.797 38.487 0.082 0.000 1.066 269 N HN 0.369 nan 8.380 nan 0.000 0.474 270 D N 2.030 122.490 120.400 0.101 0.000 2.319 270 D HA 0.080 4.723 4.640 0.004 0.000 0.230 270 D C 1.072 177.397 176.300 0.042 0.000 1.094 270 D CA 0.109 54.159 54.000 0.083 0.000 0.856 270 D CB -0.654 40.225 40.800 0.132 0.000 0.915 270 D HN 0.620 nan 8.370 nan 0.000 0.517 271 G N 0.022 108.833 108.800 0.018 0.000 2.296 271 G HA2 -0.362 3.600 3.960 0.004 0.000 0.282 271 G HA3 -0.362 3.600 3.960 0.004 0.000 0.282 271 G C 0.133 174.990 174.900 -0.072 0.000 1.014 271 G CA 0.626 45.702 45.100 -0.040 0.000 0.812 271 G HN 0.506 nan 8.290 nan 0.000 0.508 272 Q N -1.391 118.361 119.800 -0.079 0.000 2.195 272 Q HA 0.649 4.992 4.340 0.004 0.000 0.250 272 Q C 0.426 176.197 176.000 -0.381 0.000 0.988 272 Q CA -0.567 55.103 55.803 -0.223 0.000 0.911 272 Q CB 1.486 30.065 28.738 -0.264 0.000 1.258 272 Q HN 0.575 nan 8.270 nan 0.000 0.475 273 c N 2.698 121.056 118.600 -0.402 0.000 2.285 273 c HA 0.450 5.022 4.570 0.004 0.000 0.335 273 c C -0.673 173.155 174.090 -0.436 0.000 1.267 273 c CA -0.251 55.889 56.329 -0.316 0.000 1.762 273 c CB -0.734 41.684 42.510 -0.152 0.000 2.365 273 c HN 0.765 nan 8.230 nan 0.000 0.527 274 H N 4.610 123.702 119.070 0.038 0.000 2.551 274 H HA 0.322 4.881 4.556 0.004 0.000 0.238 274 H C -0.761 174.696 175.328 0.214 0.000 1.345 274 H CA -0.020 56.119 56.048 0.152 0.000 1.105 274 H CB 0.550 30.482 29.762 0.284 0.000 1.805 274 H HN 0.498 nan 8.280 nan 0.000 0.553 275 V N 1.001 121.038 119.914 0.205 0.000 2.385 275 V HA 0.393 4.516 4.120 0.004 0.000 0.277 275 V C 0.983 177.165 176.094 0.147 0.000 1.012 275 V CA -0.670 61.758 62.300 0.213 0.000 0.832 275 V CB 1.322 33.267 31.823 0.203 0.000 1.028 275 V HN 0.599 nan 8.190 nan 0.000 0.436 276 G N 2.754 111.642 108.800 0.146 0.000 2.783 276 G HA2 0.281 4.244 3.960 0.004 0.000 0.182 276 G HA3 0.281 4.244 3.960 0.004 0.000 0.182 276 G C 1.395 176.339 174.900 0.073 0.000 1.516 276 G CA 0.548 45.709 45.100 0.101 0.000 1.079 276 G HN 0.711 nan 8.290 nan 0.000 0.573 277 S N 0.535 116.268 115.700 0.056 0.000 2.370 277 S HA -0.186 4.286 4.470 0.004 0.000 0.226 277 S C 1.609 176.215 174.600 0.010 0.000 1.033 277 S CA 2.019 60.237 58.200 0.030 0.000 1.011 277 S CB -0.558 62.658 63.200 0.027 0.000 0.852 277 S HN 0.703 nan 8.310 nan 0.000 0.457 278 D N 1.599 122.020 120.400 0.034 0.000 2.371 278 D HA -0.074 4.569 4.640 0.004 0.000 0.234 278 D C -0.302 175.943 176.300 -0.092 0.000 1.049 278 D CA 0.367 54.380 54.000 0.022 0.000 0.907 278 D CB -1.248 39.625 40.800 0.121 0.000 0.891 278 D HN 0.632 nan 8.370 nan 0.000 0.531 279 N N 0.213 118.867 118.700 -0.076 0.000 2.714 279 N HA -0.214 4.529 4.740 0.004 0.000 0.252 279 N C -1.024 174.331 175.510 -0.259 0.000 1.014 279 N CA 0.410 53.374 53.050 -0.143 0.000 0.735 279 N CB -1.418 36.922 38.487 -0.246 0.000 0.924 279 N HN 0.592 nan 8.380 nan 0.000 0.540 280 H N -0.676 118.444 119.070 0.085 0.000 2.865 280 H HA 0.158 4.716 4.556 0.004 0.000 0.362 280 H C -0.809 174.672 175.328 0.255 0.000 1.114 280 H CA -0.863 55.265 56.048 0.133 0.000 1.208 280 H CB 0.810 30.642 29.762 0.117 0.000 1.727 280 H HN 0.160 nan 8.280 nan 0.000 0.534 281 Y N 3.774 124.269 120.300 0.326 0.000 2.783 281 Y HA -0.046 4.507 4.550 0.004 0.000 0.359 281 Y C 1.173 177.193 175.900 0.200 0.000 1.220 281 Y CA -0.331 57.946 58.100 0.295 0.000 1.649 281 Y CB -0.166 38.508 38.460 0.358 0.000 1.273 281 Y HN 0.754 nan 8.280 nan 0.000 0.506 282 S N 4.204 120.112 115.700 0.347 0.000 2.356 282 S HA -0.168 4.305 4.470 0.004 0.000 0.223 282 S C 1.966 176.497 174.600 -0.115 0.000 1.032 282 S CA 0.772 59.033 58.200 0.103 0.000 1.005 282 S CB -0.664 62.620 63.200 0.139 0.000 0.867 282 S HN 0.722 nan 8.310 nan 0.000 0.449 283 A N 1.131 123.870 122.820 -0.135 0.000 2.255 283 A HA 0.228 4.550 4.320 0.004 0.000 0.206 283 A C 2.115 179.296 177.584 -0.671 0.000 1.193 283 A CA 0.969 52.818 52.037 -0.314 0.000 0.794 283 A CB -1.108 17.749 19.000 -0.238 0.000 0.794 283 A HN 0.543 nan 8.150 nan 0.000 0.481 284 S N 0.352 115.381 115.700 -1.119 0.000 2.372 284 S HA -0.219 4.254 4.470 0.004 0.000 0.227 284 S C 2.222 176.541 174.600 -0.469 0.000 1.044 284 S CA 2.685 60.280 58.200 -1.009 0.000 1.050 284 S CB -0.442 62.407 63.200 -0.586 0.000 0.901 284 S HN 0.876 nan 8.310 nan 0.000 0.447 285 T N -1.873 112.500 114.554 -0.302 0.000 3.088 285 T HA 0.049 4.401 4.350 0.004 0.000 0.259 285 T C 1.570 176.179 174.700 -0.152 0.000 1.122 285 T CA 1.392 63.388 62.100 -0.173 0.000 1.095 285 T CB -0.344 68.461 68.868 -0.105 0.000 0.930 285 T HN 0.521 nan 8.240 nan 0.000 0.508 286 T N -1.047 113.398 114.554 -0.181 0.000 3.054 286 T HA 0.461 4.813 4.350 0.004 0.000 0.255 286 T C 0.167 174.794 174.700 -0.122 0.000 1.035 286 T CA -0.661 61.360 62.100 -0.132 0.000 0.941 286 T CB -0.283 68.511 68.868 -0.122 0.000 1.026 286 T HN 0.479 nan 8.240 nan 0.000 0.533 287 M N 1.472 120.982 119.600 -0.150 0.000 2.322 287 M HA 0.367 4.849 4.480 0.004 0.000 0.285 287 M C -1.711 174.519 176.300 -0.116 0.000 1.119 287 M CA -0.624 54.621 55.300 -0.092 0.000 0.953 287 M CB 2.073 34.647 32.600 -0.043 0.000 1.701 287 M HN -0.118 nan 8.290 nan 0.000 0.479 288 D N 2.448 122.801 120.400 -0.079 0.000 2.341 288 D HA -0.015 4.628 4.640 0.004 0.000 0.233 288 D C -0.998 175.250 176.300 -0.086 0.000 1.270 288 D CA 1.011 54.956 54.000 -0.092 0.000 0.883 288 D CB 0.414 41.234 40.800 0.033 0.000 1.207 288 D HN 0.466 nan 8.370 nan 0.000 0.471 289 Y N 0.451 120.792 120.300 0.068 0.000 2.379 289 Y HA 0.211 4.764 4.550 0.004 0.000 0.337 289 Y C -1.259 174.702 175.900 0.101 0.000 1.238 289 Y CA -1.302 56.860 58.100 0.103 0.000 1.405 289 Y CB 0.157 38.675 38.460 0.097 0.000 1.310 289 Y HN 0.210 nan 8.280 nan 0.000 0.569 290 P HA 0.088 nan 4.420 nan 0.000 0.278 290 P C -0.845 176.512 177.300 0.094 0.000 1.238 290 P CA -0.448 62.720 63.100 0.114 0.000 0.794 290 P CB 1.348 33.069 31.700 0.035 0.000 0.955 291 S N 2.055 117.777 115.700 0.037 0.000 2.652 291 S HA 0.174 4.647 4.470 0.004 0.000 0.270 291 S C 1.449 176.002 174.600 -0.078 0.000 1.243 291 S CA -0.667 57.544 58.200 0.018 0.000 0.999 291 S CB 0.140 63.354 63.200 0.024 0.000 0.973 291 S HN 0.203 nan 8.310 nan 0.000 0.544 292 L N 1.762 122.939 121.223 -0.077 0.000 2.129 292 L HA 0.037 4.379 4.340 0.004 0.000 0.212 292 L C 2.565 179.366 176.870 -0.114 0.000 1.087 292 L CA 2.193 56.952 54.840 -0.136 0.000 0.757 292 L CB -1.536 40.493 42.059 -0.050 0.000 0.896 292 L HN 1.030 nan 8.230 nan 0.000 0.434 293 G N -1.253 107.505 108.800 -0.070 0.000 2.414 293 G HA2 -0.243 3.719 3.960 0.004 0.000 0.215 293 G HA3 -0.243 3.719 3.960 0.004 0.000 0.215 293 G C 1.635 176.488 174.900 -0.079 0.000 1.188 293 G CA 0.690 45.752 45.100 -0.064 0.000 0.783 293 G HN 0.311 nan 8.290 nan 0.000 0.537 294 L N 0.385 121.564 121.223 -0.073 0.000 2.046 294 L HA 0.050 4.393 4.340 0.004 0.000 0.208 294 L C 2.967 179.767 176.870 -0.117 0.000 1.077 294 L CA 1.503 56.297 54.840 -0.078 0.000 0.747 294 L CB -0.251 41.775 42.059 -0.055 0.000 0.896 294 L HN 0.219 nan 8.230 nan 0.000 0.432 295 M N -1.856 117.650 119.600 -0.157 0.000 2.059 295 M HA -0.240 4.242 4.480 0.004 0.000 0.259 295 M C 2.210 178.397 176.300 -0.189 0.000 1.072 295 M CA 2.347 57.520 55.300 -0.212 0.000 1.117 295 M CB -0.885 31.521 32.600 -0.324 0.000 1.320 295 M HN 0.228 nan 8.290 nan 0.000 0.408 296 T N 0.272 114.724 114.554 -0.170 0.000 2.565 296 T HA -0.286 4.066 4.350 0.004 0.000 0.265 296 T C 1.564 176.186 174.700 -0.130 0.000 1.082 296 T CA 2.315 64.331 62.100 -0.141 0.000 1.173 296 T CB -0.430 68.373 68.868 -0.108 0.000 0.864 296 T HN 0.509 nan 8.240 nan 0.000 0.425 297 E N 0.381 120.514 120.200 -0.111 0.000 2.035 297 E HA -0.248 4.104 4.350 0.004 0.000 0.204 297 E C 2.222 178.751 176.600 -0.119 0.000 1.025 297 E CA 1.424 57.764 56.400 -0.100 0.000 0.835 297 E CB -0.040 29.612 29.700 -0.080 0.000 0.764 297 E HN 0.196 nan 8.360 nan 0.000 0.457 298 K N 0.143 120.465 120.400 -0.130 0.000 2.152 298 K HA -0.160 4.162 4.320 0.004 0.000 0.206 298 K C 2.208 178.693 176.600 -0.192 0.000 1.048 298 K CA 0.618 56.815 56.287 -0.151 0.000 0.933 298 K CB -0.479 31.931 32.500 -0.151 0.000 0.721 298 K HN 0.224 nan 8.250 nan 0.000 0.447 299 L N 1.398 122.503 121.223 -0.197 0.000 2.046 299 L HA -0.140 4.202 4.340 0.004 0.000 0.208 299 L C 2.499 179.237 176.870 -0.219 0.000 1.077 299 L CA 1.867 56.571 54.840 -0.227 0.000 0.747 299 L CB -0.881 41.050 42.059 -0.214 0.000 0.896 299 L HN 0.236 nan 8.230 nan 0.000 0.432 300 S N -2.090 113.506 115.700 -0.174 0.000 2.446 300 S HA -0.121 4.352 4.470 0.004 0.000 0.225 300 S C 1.778 176.291 174.600 -0.145 0.000 1.016 300 S CA 0.484 58.593 58.200 -0.152 0.000 0.943 300 S CB -0.158 62.970 63.200 -0.120 0.000 0.786 300 S HN 0.561 nan 8.310 nan 0.000 0.508 301 Q N 0.393 120.105 119.800 -0.146 0.000 2.049 301 Q HA 0.087 4.429 4.340 0.004 0.000 0.198 301 Q C 1.314 177.213 176.000 -0.169 0.000 0.971 301 Q CA 1.070 56.796 55.803 -0.129 0.000 0.833 301 Q CB -0.163 28.507 28.738 -0.113 0.000 0.896 301 Q HN 0.301 nan 8.270 nan 0.000 0.434 302 K N 1.174 121.428 120.400 -0.243 0.000 2.569 302 K HA 0.040 4.362 4.320 0.004 0.000 0.193 302 K C -0.620 175.689 176.600 -0.485 0.000 1.026 302 K CA 0.042 56.114 56.287 -0.358 0.000 1.093 302 K CB -0.665 31.577 32.500 -0.431 0.000 0.849 302 K HN 0.256 nan 8.250 nan 0.000 0.509 303 N N 0.549 119.058 118.700 -0.319 0.000 2.688 303 N HA -0.211 4.531 4.740 0.004 0.000 0.258 303 N C -1.082 174.224 175.510 -0.340 0.000 1.016 303 N CA 0.322 53.223 53.050 -0.248 0.000 0.747 303 N CB -0.983 37.450 38.487 -0.090 0.000 0.895 303 N HN 0.244 nan 8.380 nan 0.000 0.543 304 I N -0.110 120.225 120.570 -0.391 0.000 2.530 304 I HA 0.306 4.479 4.170 0.004 0.000 0.297 304 I C -0.070 175.910 176.117 -0.227 0.000 1.011 304 I CA -0.826 60.228 61.300 -0.410 0.000 1.107 304 I CB 1.624 39.233 38.000 -0.653 0.000 1.285 304 I HN 0.114 nan 8.210 nan 0.000 0.436 305 N N 5.226 123.847 118.700 -0.132 0.000 2.444 305 N HA 0.332 5.074 4.740 0.004 0.000 0.262 305 N C -1.069 174.386 175.510 -0.091 0.000 0.974 305 N CA -0.553 52.445 53.050 -0.087 0.000 0.933 305 N CB 2.251 40.733 38.487 -0.008 0.000 1.137 305 N HN 0.330 nan 8.380 nan 0.000 0.498 306 L N 4.736 125.859 121.223 -0.168 0.000 2.290 306 L HA 0.435 4.777 4.340 0.004 0.000 0.284 306 L C -0.536 176.161 176.870 -0.287 0.000 1.078 306 L CA -0.177 54.501 54.840 -0.270 0.000 0.815 306 L CB 0.307 42.100 42.059 -0.443 0.000 1.162 306 L HN 0.346 nan 8.230 nan 0.000 0.435 307 I N 4.835 125.261 120.570 -0.241 0.000 2.493 307 I HA 0.259 4.431 4.170 0.004 0.000 0.298 307 I C -0.745 175.268 176.117 -0.174 0.000 0.998 307 I CA -0.359 60.862 61.300 -0.131 0.000 1.137 307 I CB 1.298 39.288 38.000 -0.016 0.000 1.310 307 I HN 0.431 nan 8.210 nan 0.000 0.445 308 F N 3.876 123.886 119.950 0.100 0.000 2.319 308 F HA 0.452 4.982 4.527 0.004 0.000 0.356 308 F C 0.765 176.608 175.800 0.072 0.000 1.100 308 F CA -0.833 57.236 58.000 0.115 0.000 1.220 308 F CB 0.935 40.019 39.000 0.139 0.000 1.506 308 F HN 0.541 nan 8.300 nan 0.000 0.512 309 A N 3.387 126.339 122.820 0.220 0.000 2.805 309 A HA 0.574 4.896 4.320 0.004 0.000 0.301 309 A C -0.124 177.524 177.584 0.107 0.000 1.557 309 A CA -0.282 51.837 52.037 0.137 0.000 1.254 309 A CB -0.614 18.437 19.000 0.085 0.000 1.114 309 A HN 0.488 nan 8.150 nan 0.000 0.553 310 V N 0.407 120.374 119.914 0.089 0.000 2.960 310 V HA 0.850 4.972 4.120 0.004 0.000 0.315 310 V C 0.238 176.366 176.094 0.057 0.000 1.087 310 V CA -0.348 61.965 62.300 0.022 0.000 0.982 310 V CB 1.205 32.959 31.823 -0.115 0.000 1.039 310 V HN 0.768 nan 8.190 nan 0.000 0.437 311 T N -0.928 113.656 114.554 0.050 0.000 2.926 311 T HA 0.219 4.571 4.350 0.004 0.000 0.307 311 T C 0.858 175.602 174.700 0.073 0.000 1.059 311 T CA 0.621 62.757 62.100 0.060 0.000 1.122 311 T CB 1.092 69.989 68.868 0.050 0.000 0.972 311 T HN 1.003 nan 8.240 nan 0.000 0.545 312 E N 2.458 122.697 120.200 0.065 0.000 2.082 312 E HA -0.347 4.005 4.350 0.004 0.000 0.215 312 E C 2.175 178.813 176.600 0.064 0.000 1.048 312 E CA 2.439 58.876 56.400 0.062 0.000 0.869 312 E CB -0.470 29.259 29.700 0.049 0.000 0.773 312 E HN 0.860 nan 8.360 nan 0.000 0.466 313 N N 0.112 118.847 118.700 0.057 0.000 2.182 313 N HA -0.204 4.539 4.740 0.004 0.000 0.192 313 N C 1.611 177.162 175.510 0.069 0.000 1.007 313 N CA 1.828 54.910 53.050 0.054 0.000 0.873 313 N CB -0.564 37.953 38.487 0.050 0.000 0.998 313 N HN 0.266 nan 8.380 nan 0.000 0.436 314 V N 0.323 120.300 119.914 0.105 0.000 3.319 314 V HA 0.140 4.263 4.120 0.004 0.000 0.317 314 V C 1.754 177.983 176.094 0.225 0.000 1.411 314 V CA -0.126 62.271 62.300 0.162 0.000 1.112 314 V CB 0.136 32.098 31.823 0.232 0.000 1.031 314 V HN 0.060 nan 8.190 nan 0.000 0.448 315 V N 1.148 121.155 119.914 0.155 0.000 2.223 315 V HA -0.266 3.856 4.120 0.004 0.000 0.244 315 V C 2.229 178.397 176.094 0.124 0.000 1.045 315 V CA 2.815 65.211 62.300 0.159 0.000 1.000 315 V CB -0.830 31.057 31.823 0.107 0.000 0.635 315 V HN 0.714 nan 8.190 nan 0.000 0.445 316 N N 0.191 118.924 118.700 0.055 0.000 2.247 316 N HA -0.242 4.500 4.740 0.004 0.000 0.189 316 N C 1.729 177.200 175.510 -0.064 0.000 1.009 316 N CA 1.540 54.590 53.050 0.000 0.000 0.872 316 N CB -0.266 38.209 38.487 -0.019 0.000 0.980 316 N HN 0.355 nan 8.380 nan 0.000 0.436 317 L N 0.360 121.536 121.223 -0.080 0.000 2.027 317 L HA -0.111 4.231 4.340 0.004 0.000 0.206 317 L C 1.632 178.295 176.870 -0.344 0.000 1.074 317 L CA 1.582 56.259 54.840 -0.271 0.000 0.745 317 L CB -0.693 41.213 42.059 -0.256 0.000 0.898 317 L HN 0.057 nan 8.230 nan 0.000 0.433 318 Y N -0.818 119.454 120.300 -0.047 0.000 2.561 318 Y HA -0.078 4.475 4.550 0.004 0.000 0.291 318 Y C 2.661 178.518 175.900 -0.072 0.000 1.141 318 Y CA 1.050 59.051 58.100 -0.166 0.000 1.303 318 Y CB -0.201 37.992 38.460 -0.445 0.000 1.015 318 Y HN 0.380 nan 8.280 nan 0.000 0.547 319 Q N 0.071 119.914 119.800 0.072 0.000 2.062 319 Q HA -0.144 4.198 4.340 0.004 0.000 0.196 319 Q C 1.842 177.850 176.000 0.014 0.000 0.967 319 Q CA 1.242 57.088 55.803 0.072 0.000 0.832 319 Q CB 0.058 28.823 28.738 0.046 0.000 0.899 319 Q HN 0.336 nan 8.270 nan 0.000 0.442 320 N N -0.600 118.048 118.700 -0.087 0.000 2.166 320 N HA -0.152 4.590 4.740 0.004 0.000 0.186 320 N C 1.321 176.743 175.510 -0.146 0.000 1.019 320 N CA 1.049 54.007 53.050 -0.154 0.000 0.856 320 N CB -0.196 38.135 38.487 -0.261 0.000 0.993 320 N HN 0.298 nan 8.380 nan 0.000 0.426 321 Y N 1.420 121.650 120.300 -0.116 0.000 2.293 321 Y HA -0.098 4.455 4.550 0.004 0.000 0.291 321 Y C 2.660 178.572 175.900 0.020 0.000 1.137 321 Y CA 0.985 59.029 58.100 -0.093 0.000 1.202 321 Y CB -0.593 37.732 38.460 -0.226 0.000 0.990 321 Y HN 0.125 nan 8.280 nan 0.000 0.537 322 S N -0.576 115.262 115.700 0.231 0.000 2.428 322 S HA -0.158 4.314 4.470 0.004 0.000 0.230 322 S C 1.627 176.299 174.600 0.120 0.000 1.014 322 S CA 1.055 59.399 58.200 0.240 0.000 0.957 322 S CB -0.451 62.917 63.200 0.280 0.000 0.784 322 S HN 0.522 nan 8.310 nan 0.000 0.499 323 E N 0.939 121.182 120.200 0.071 0.000 2.331 323 E HA -0.004 4.348 4.350 0.004 0.000 0.199 323 E C 1.503 178.116 176.600 0.021 0.000 1.008 323 E CA 0.916 57.333 56.400 0.029 0.000 0.843 323 E CB -0.286 29.413 29.700 -0.000 0.000 0.761 323 E HN 0.580 nan 8.360 nan 0.000 0.507 324 L N -0.053 121.196 121.223 0.043 0.000 2.556 324 L HA 0.189 4.531 4.340 0.004 0.000 0.226 324 L C 0.868 177.747 176.870 0.015 0.000 1.089 324 L CA 0.052 54.910 54.840 0.030 0.000 0.864 324 L CB 0.669 42.759 42.059 0.051 0.000 1.067 324 L HN 0.008 nan 8.230 nan 0.000 0.477 325 I N 2.800 123.389 120.570 0.032 0.000 2.557 325 I HA 0.209 4.381 4.170 0.004 0.000 0.277 325 I C -2.161 173.953 176.117 -0.005 0.000 1.106 325 I CA -1.751 59.542 61.300 -0.011 0.000 1.180 325 I CB 1.043 39.029 38.000 -0.023 0.000 1.392 325 I HN -0.162 nan 8.210 nan 0.000 0.506 326 P HA 0.023 nan 4.420 nan 0.000 0.265 326 P C 0.807 178.081 177.300 -0.044 0.000 1.193 326 P CA 0.903 63.986 63.100 -0.027 0.000 0.765 326 P CB 1.053 32.728 31.700 -0.041 0.000 0.823 327 G N 1.673 110.452 108.800 -0.035 0.000 2.176 327 G HA2 -0.156 3.806 3.960 0.004 0.000 0.232 327 G HA3 -0.156 3.806 3.960 0.004 0.000 0.232 327 G C 0.040 174.915 174.900 -0.043 0.000 0.986 327 G CA -0.086 44.983 45.100 -0.052 0.000 0.643 327 G HN 0.660 nan 8.290 nan 0.000 0.522 328 T N 1.971 116.518 114.554 -0.012 0.000 2.795 328 T HA 0.633 4.985 4.350 0.004 0.000 0.282 328 T C 0.299 175.046 174.700 0.078 0.000 0.980 328 T CA 0.473 62.575 62.100 0.003 0.000 1.012 328 T CB 1.741 70.627 68.868 0.031 0.000 0.936 328 T HN 0.616 nan 8.240 nan 0.000 0.457 329 T N 0.131 114.730 114.554 0.076 0.000 2.885 329 T HA 0.686 5.038 4.350 0.004 0.000 0.285 329 T C -0.323 174.502 174.700 0.209 0.000 1.019 329 T CA -0.836 61.338 62.100 0.123 0.000 1.010 329 T CB 1.330 70.245 68.868 0.079 0.000 1.022 329 T HN 0.302 nan 8.240 nan 0.000 0.466 330 V N 1.413 121.461 119.914 0.224 0.000 2.398 330 V HA 0.783 4.905 4.120 0.004 0.000 0.286 330 V C 0.617 176.821 176.094 0.183 0.000 1.026 330 V CA -0.649 61.813 62.300 0.270 0.000 0.868 330 V CB 1.462 33.441 31.823 0.260 0.000 0.982 330 V HN 1.222 nan 8.190 nan 0.000 0.443 331 G N 3.153 112.062 108.800 0.182 0.000 2.544 331 G HA2 0.583 4.545 3.960 0.004 0.000 0.313 331 G HA3 0.583 4.545 3.960 0.004 0.000 0.313 331 G C -0.799 174.177 174.900 0.126 0.000 1.316 331 G CA -0.556 44.625 45.100 0.136 0.000 0.944 331 G HN 0.556 nan 8.290 nan 0.000 0.489 332 V N 2.188 122.165 119.914 0.105 0.000 2.655 332 V HA 0.202 4.324 4.120 0.004 0.000 0.300 332 V C 0.614 176.761 176.094 0.089 0.000 1.044 332 V CA -0.098 62.257 62.300 0.092 0.000 1.095 332 V CB 1.439 33.309 31.823 0.078 0.000 0.952 332 V HN 0.634 nan 8.190 nan 0.000 0.485 333 L N 4.571 125.844 121.223 0.084 0.000 2.678 333 L HA 0.558 4.901 4.340 0.004 0.000 0.250 333 L C -0.087 176.825 176.870 0.070 0.000 1.455 333 L CA 0.402 55.292 54.840 0.083 0.000 0.823 333 L CB 0.768 42.884 42.059 0.094 0.000 1.107 333 L HN 0.682 nan 8.230 nan 0.000 0.514 334 S N 1.351 117.090 115.700 0.064 0.000 2.619 334 S HA 0.781 5.254 4.470 0.004 0.000 0.280 334 S C -0.330 174.301 174.600 0.052 0.000 1.150 334 S CA -0.330 57.903 58.200 0.055 0.000 0.978 334 S CB 1.763 64.993 63.200 0.051 0.000 1.041 334 S HN 0.508 nan 8.310 nan 0.000 0.485 335 M N 3.730 123.360 119.600 0.050 0.000 1.544 335 M HA 0.397 4.879 4.480 0.004 0.000 0.170 335 M C -0.348 175.980 176.300 0.047 0.000 1.604 335 M CA 0.700 56.028 55.300 0.047 0.000 0.710 335 M CB -0.478 32.151 32.600 0.048 0.000 1.642 335 M HN 0.597 nan 8.290 nan 0.000 0.637 336 D N -0.555 119.879 120.400 0.056 0.000 2.929 336 D HA 0.588 5.230 4.640 0.004 0.000 0.246 336 D C -0.884 175.453 176.300 0.062 0.000 1.237 336 D CA 0.424 54.462 54.000 0.063 0.000 1.171 336 D CB 0.758 41.611 40.800 0.088 0.000 0.933 336 D HN 0.187 nan 8.370 nan 0.000 0.216 337 S N -1.766 113.983 115.700 0.081 0.000 2.365 337 S HA 0.381 4.853 4.470 0.004 0.000 0.319 337 S C -0.946 173.711 174.600 0.094 0.000 0.851 337 S CA -0.444 57.799 58.200 0.072 0.000 0.875 337 S CB 0.307 63.535 63.200 0.047 0.000 1.190 337 S HN 0.221 nan 8.310 nan 0.000 0.448 338 S N 2.130 117.881 115.700 0.084 0.000 1.984 338 S HA 0.228 4.700 4.470 0.004 0.000 0.220 338 S C -0.400 174.226 174.600 0.043 0.000 0.849 338 S CA -0.353 57.892 58.200 0.076 0.000 1.653 338 S CB 0.071 63.335 63.200 0.106 0.000 1.163 338 S HN 0.742 nan 8.310 nan 0.000 0.522 339 N N -0.096 118.640 118.700 0.060 0.000 5.966 339 N HA 0.091 4.834 4.740 0.004 0.000 0.159 339 N C -2.410 173.136 175.510 0.061 0.000 1.012 339 N CA 0.180 53.272 53.050 0.071 0.000 0.941 339 N CB 0.862 39.377 38.487 0.048 0.000 1.571 339 N HN 0.134 nan 8.380 nan 0.000 0.706 340 V N 4.093 124.051 119.914 0.073 0.000 2.932 340 V HA 0.470 4.593 4.120 0.004 0.000 0.307 340 V C 0.837 176.972 176.094 0.067 0.000 1.147 340 V CA -0.397 61.941 62.300 0.063 0.000 0.951 340 V CB 1.640 33.502 31.823 0.063 0.000 1.031 340 V HN 0.839 nan 8.190 nan 0.000 0.426 341 L N 4.140 125.397 121.223 0.056 0.000 4.245 341 L HA -0.280 4.062 4.340 0.004 0.000 0.438 341 L C 0.719 177.628 176.870 0.065 0.000 1.121 341 L CA 0.939 55.813 54.840 0.057 0.000 0.984 341 L CB -1.506 40.589 42.059 0.060 0.000 1.873 341 L HN 1.066 nan 8.230 nan 0.000 1.054 342 Q N -1.547 118.296 119.800 0.070 0.000 2.439 342 Q HA -0.207 4.136 4.340 0.004 0.000 0.361 342 Q C 1.049 177.106 176.000 0.095 0.000 1.408 342 Q CA 0.770 56.623 55.803 0.082 0.000 1.052 342 Q CB -1.026 27.749 28.738 0.062 0.000 1.233 342 Q HN 0.391 nan 8.270 nan 0.000 0.347 343 L N 0.123 121.410 121.223 0.107 0.000 2.021 343 L HA -0.236 4.107 4.340 0.004 0.000 0.215 343 L C 2.066 179.006 176.870 0.117 0.000 1.074 343 L CA 1.833 56.738 54.840 0.108 0.000 0.760 343 L CB -1.416 40.711 42.059 0.114 0.000 0.889 343 L HN 0.562 nan 8.230 nan 0.000 0.433 344 I N -0.108 120.539 120.570 0.129 0.000 2.121 344 I HA -0.329 3.843 4.170 0.004 0.000 0.243 344 I C 2.746 178.959 176.117 0.160 0.000 1.047 344 I CA 1.369 62.752 61.300 0.140 0.000 1.308 344 I CB -1.696 36.388 38.000 0.139 0.000 1.015 344 I HN 0.079 nan 8.210 nan 0.000 0.410 345 V N 1.671 121.666 119.914 0.135 0.000 2.237 345 V HA -0.270 3.853 4.120 0.004 0.000 0.245 345 V C 2.202 178.385 176.094 0.148 0.000 1.046 345 V CA 2.359 64.746 62.300 0.147 0.000 1.007 345 V CB -0.885 30.999 31.823 0.101 0.000 0.638 345 V HN 0.330 nan 8.190 nan 0.000 0.445 346 D N 0.482 120.948 120.400 0.110 0.000 2.263 346 D HA -0.070 4.572 4.640 0.004 0.000 0.208 346 D C 1.992 178.343 176.300 0.085 0.000 0.971 346 D CA 1.410 55.462 54.000 0.087 0.000 0.867 346 D CB -0.335 40.510 40.800 0.075 0.000 0.929 346 D HN 0.476 nan 8.370 nan 0.000 0.492 347 A N 0.215 123.102 122.820 0.112 0.000 1.855 347 A HA -0.137 4.185 4.320 0.004 0.000 0.213 347 A C 2.138 179.792 177.584 0.117 0.000 1.195 347 A CA 0.774 52.875 52.037 0.106 0.000 0.610 347 A CB -1.112 17.959 19.000 0.118 0.000 0.837 347 A HN 0.240 nan 8.150 nan 0.000 0.444 348 Y N 1.399 121.729 120.300 0.049 0.000 2.193 348 Y HA -0.151 4.401 4.550 0.004 0.000 0.285 348 Y C 2.349 178.279 175.900 0.050 0.000 1.166 348 Y CA 1.326 59.457 58.100 0.051 0.000 1.181 348 Y CB -0.844 37.654 38.460 0.063 0.000 0.976 348 Y HN 0.216 nan 8.280 nan 0.000 0.520 349 G N -0.136 108.636 108.800 -0.047 0.000 2.453 349 G HA2 -0.351 3.611 3.960 0.004 0.000 0.215 349 G HA3 -0.351 3.611 3.960 0.004 0.000 0.215 349 G C 1.743 176.570 174.900 -0.121 0.000 1.201 349 G CA 1.087 46.117 45.100 -0.116 0.000 0.784 349 G HN 0.408 nan 8.290 nan 0.000 0.545 350 K N -0.051 120.321 120.400 -0.045 0.000 2.020 350 K HA -0.073 4.249 4.320 0.004 0.000 0.212 350 K C 2.508 179.070 176.600 -0.063 0.000 1.050 350 K CA 1.317 57.584 56.287 -0.033 0.000 0.929 350 K CB -0.298 32.207 32.500 0.007 0.000 0.714 350 K HN 0.221 nan 8.250 nan 0.000 0.443 351 I N 1.282 121.811 120.570 -0.068 0.000 2.185 351 I HA -0.311 3.862 4.170 0.004 0.000 0.246 351 I C 1.576 177.610 176.117 -0.139 0.000 1.088 351 I CA 1.594 62.844 61.300 -0.083 0.000 1.347 351 I CB -0.714 37.261 38.000 -0.042 0.000 1.041 351 I HN 0.268 nan 8.210 nan 0.000 0.415 352 R N 0.443 120.809 120.500 -0.223 0.000 2.555 352 R HA 0.154 4.496 4.340 0.004 0.000 0.272 352 R C 1.621 177.858 176.300 -0.104 0.000 1.089 352 R CA 0.019 56.004 56.100 -0.193 0.000 1.126 352 R CB 0.148 30.251 30.300 -0.329 0.000 1.250 352 R HN 0.291 nan 8.270 nan 0.000 0.551 353 S N 0.849 116.501 115.700 -0.080 0.000 2.478 353 S HA -0.040 4.433 4.470 0.004 0.000 0.222 353 S C 0.506 175.093 174.600 -0.023 0.000 1.008 353 S CA 0.724 58.897 58.200 -0.046 0.000 0.928 353 S CB 0.191 63.368 63.200 -0.039 0.000 0.781 353 S HN 0.337 nan 8.310 nan 0.000 0.518 354 K N 0.226 120.614 120.400 -0.021 0.000 2.340 354 K HA 0.734 5.057 4.320 0.004 0.000 0.244 354 K C -1.301 175.315 176.600 0.028 0.000 0.973 354 K CA -0.870 55.419 56.287 0.004 0.000 0.828 354 K CB 1.310 33.805 32.500 -0.008 0.000 1.226 354 K HN -0.175 nan 8.250 nan 0.000 0.437 355 V N 1.199 121.162 119.914 0.081 0.000 2.407 355 V HA 0.413 4.535 4.120 0.004 0.000 0.291 355 V C -1.199 174.967 176.094 0.120 0.000 1.018 355 V CA -0.512 61.874 62.300 0.144 0.000 0.842 355 V CB 1.164 33.146 31.823 0.265 0.000 0.996 355 V HN 0.914 nan 8.190 nan 0.000 0.426 356 E N 4.501 124.708 120.200 0.012 0.000 2.224 356 E HA 0.575 4.928 4.350 0.004 0.000 0.265 356 E C -1.496 175.002 176.600 -0.170 0.000 0.878 356 E CA -0.730 55.615 56.400 -0.090 0.000 0.759 356 E CB 1.668 31.311 29.700 -0.096 0.000 1.164 356 E HN 0.464 nan 8.360 nan 0.000 0.414 357 L N 4.354 125.372 121.223 -0.341 0.000 2.331 357 L HA 0.268 4.610 4.340 0.004 0.000 0.278 357 L C -0.342 176.394 176.870 -0.224 0.000 1.106 357 L CA 0.321 54.961 54.840 -0.333 0.000 0.824 357 L CB 0.949 42.687 42.059 -0.535 0.000 1.142 357 L HN 0.609 nan 8.230 nan 0.000 0.443 358 E N 3.475 123.610 120.200 -0.109 0.000 2.255 358 E HA 0.496 4.848 4.350 0.004 0.000 0.256 358 E C -1.255 175.351 176.600 0.010 0.000 0.887 358 E CA -0.840 55.519 56.400 -0.068 0.000 0.782 358 E CB 1.369 31.029 29.700 -0.068 0.000 1.214 358 E HN 0.205 nan 8.360 nan 0.000 0.417 359 V N 2.901 122.841 119.914 0.043 0.000 2.924 359 V HA 0.314 4.436 4.120 0.004 0.000 0.305 359 V C 0.252 176.399 176.094 0.089 0.000 1.073 359 V CA -0.282 62.094 62.300 0.127 0.000 1.098 359 V CB 0.734 32.648 31.823 0.152 0.000 1.000 359 V HN 0.735 nan 8.190 nan 0.000 0.484 360 R N 1.348 121.935 120.500 0.145 0.000 2.510 360 R HA 0.443 4.785 4.340 0.004 0.000 0.294 360 R C -0.735 175.647 176.300 0.136 0.000 1.056 360 R CA -0.292 55.867 56.100 0.100 0.000 0.918 360 R CB 0.679 31.028 30.300 0.083 0.000 1.187 360 R HN 0.869 nan 8.270 nan 0.000 0.437 361 D N 1.697 122.135 120.400 0.063 0.000 3.051 361 D HA -0.205 4.437 4.640 0.004 0.000 0.218 361 D C -0.803 175.476 176.300 -0.035 0.000 1.129 361 D CA 0.738 54.769 54.000 0.052 0.000 0.868 361 D CB -0.592 40.276 40.800 0.114 0.000 1.100 361 D HN 0.278 nan 8.370 nan 0.000 0.429 362 L N 0.787 121.896 121.223 -0.189 0.000 2.418 362 L HA 0.405 4.747 4.340 0.004 0.000 0.274 362 L C -1.936 174.757 176.870 -0.296 0.000 1.135 362 L CA -1.105 53.417 54.840 -0.529 0.000 0.870 362 L CB 0.224 41.953 42.059 -0.551 0.000 1.154 362 L HN -0.231 nan 8.230 nan 0.000 0.462 363 P HA 0.022 nan 4.420 nan 0.000 0.265 363 P C 0.336 177.588 177.300 -0.081 0.000 1.193 363 P CA -0.157 62.893 63.100 -0.084 0.000 0.765 363 P CB 0.512 32.227 31.700 0.025 0.000 0.823 364 E N 3.826 123.997 120.200 -0.048 0.000 2.108 364 E HA -0.313 4.039 4.350 0.004 0.000 0.203 364 E C 1.041 177.625 176.600 -0.028 0.000 1.022 364 E CA 1.846 58.224 56.400 -0.037 0.000 0.823 364 E CB -0.783 28.902 29.700 -0.025 0.000 0.744 364 E HN 0.415 nan 8.360 nan 0.000 0.456 365 E N 1.190 121.373 120.200 -0.029 0.000 2.097 365 E HA -0.086 4.266 4.350 0.004 0.000 0.196 365 E C 1.286 177.895 176.600 0.015 0.000 1.000 365 E CA 0.999 57.385 56.400 -0.023 0.000 0.804 365 E CB -0.421 29.229 29.700 -0.083 0.000 0.740 365 E HN 0.540 nan 8.360 nan 0.000 0.454 366 L N -0.273 120.972 121.223 0.037 0.000 2.276 366 L HA 0.424 4.766 4.340 0.004 0.000 0.286 366 L C -0.154 176.717 176.870 0.000 0.000 1.061 366 L CA -0.547 54.324 54.840 0.051 0.000 0.807 366 L CB 1.684 43.813 42.059 0.117 0.000 1.177 366 L HN -0.331 nan 8.230 nan 0.000 0.429 367 S N 4.071 119.781 115.700 0.018 0.000 2.475 367 S HA 0.740 5.213 4.470 0.004 0.000 0.298 367 S C -0.406 174.198 174.600 0.007 0.000 1.119 367 S CA -0.618 57.589 58.200 0.012 0.000 1.085 367 S CB 1.725 64.941 63.200 0.026 0.000 1.028 367 S HN 0.394 nan 8.310 nan 0.000 0.489 368 L N 2.686 123.917 121.223 0.014 0.000 2.307 368 L HA 0.547 4.889 4.340 0.004 0.000 0.284 368 L C 0.145 177.011 176.870 -0.006 0.000 1.023 368 L CA 0.050 54.856 54.840 -0.057 0.000 0.810 368 L CB 1.417 43.450 42.059 -0.043 0.000 1.231 368 L HN 0.631 nan 8.230 nan 0.000 0.423 369 S N 2.689 118.294 115.700 -0.158 0.000 2.532 369 S HA 0.833 5.305 4.470 0.004 0.000 0.301 369 S C -0.872 173.632 174.600 -0.161 0.000 1.083 369 S CA -0.477 57.726 58.200 0.005 0.000 1.025 369 S CB 1.434 64.626 63.200 -0.014 0.000 1.056 369 S HN 0.213 nan 8.310 nan 0.000 0.494 370 F N 1.024 120.950 119.950 -0.041 0.000 2.611 370 F HA 0.594 5.123 4.527 0.004 0.000 0.324 370 F C 0.122 175.927 175.800 0.009 0.000 1.061 370 F CA -0.977 57.009 58.000 -0.023 0.000 0.954 370 F CB 1.560 40.550 39.000 -0.017 0.000 1.301 370 F HN 0.355 nan 8.300 nan 0.000 0.482 371 N N 1.010 119.856 118.700 0.243 0.000 2.519 371 N HA 0.550 5.292 4.740 0.004 0.000 0.291 371 N C -1.674 173.950 175.510 0.191 0.000 1.107 371 N CA -0.507 52.635 53.050 0.152 0.000 0.904 371 N CB 2.174 40.704 38.487 0.071 0.000 1.500 371 N HN 0.711 nan 8.380 nan 0.000 0.510 372 A N 1.285 124.211 122.820 0.176 0.000 2.285 372 A HA 0.436 4.758 4.320 0.004 0.000 0.310 372 A C 0.272 177.848 177.584 -0.013 0.000 1.266 372 A CA -0.619 51.499 52.037 0.135 0.000 0.832 372 A CB 0.362 19.548 19.000 0.310 0.000 1.163 372 A HN 0.406 nan 8.150 nan 0.000 0.499 373 T N 1.393 115.891 114.554 -0.093 0.000 2.782 373 T HA 0.263 4.616 4.350 0.004 0.000 0.298 373 T C 0.895 175.506 174.700 -0.148 0.000 0.944 373 T CA -0.062 61.984 62.100 -0.091 0.000 1.001 373 T CB -0.708 68.117 68.868 -0.072 0.000 0.932 373 T HN 0.558 nan 8.240 nan 0.000 0.524 374 c N 4.317 122.858 118.600 -0.098 0.000 2.568 374 c HA 0.407 4.980 4.570 0.004 0.000 0.284 374 c C 1.134 175.187 174.090 -0.061 0.000 1.338 374 c CA -0.508 55.764 56.329 -0.095 0.000 1.724 374 c CB -0.785 41.698 42.510 -0.045 0.000 2.131 374 c HN 0.717 nan 8.230 nan 0.000 0.513 375 L N 3.725 124.930 121.223 -0.029 0.000 2.257 375 L HA 0.261 4.604 4.340 0.004 0.000 0.290 375 L C -0.200 176.652 176.870 -0.030 0.000 1.044 375 L CA -0.017 54.812 54.840 -0.018 0.000 0.810 375 L CB 0.381 42.448 42.059 0.013 0.000 1.193 375 L HN 0.621 nan 8.230 nan 0.000 0.425 376 N N 3.908 122.587 118.700 -0.035 0.000 2.844 376 N HA -0.314 4.428 4.740 0.004 0.000 0.298 376 N C -0.101 175.389 175.510 -0.035 0.000 1.063 376 N CA 0.791 53.819 53.050 -0.036 0.000 0.818 376 N CB -1.098 37.370 38.487 -0.032 0.000 0.971 376 N HN 0.903 nan 8.380 nan 0.000 0.596 377 N N -1.295 117.382 118.700 -0.039 0.000 2.708 377 N HA -0.271 4.471 4.740 0.004 0.000 0.249 377 N C 0.652 176.147 175.510 -0.026 0.000 1.097 377 N CA 1.351 54.381 53.050 -0.033 0.000 0.710 377 N CB -0.585 37.886 38.487 -0.028 0.000 1.032 377 N HN 0.811 nan 8.380 nan 0.000 0.551 378 E N 1.189 121.374 120.200 -0.025 0.000 2.112 378 E HA 0.009 4.362 4.350 0.004 0.000 0.190 378 E C 0.335 176.930 176.600 -0.009 0.000 0.979 378 E CA 0.974 57.365 56.400 -0.016 0.000 0.814 378 E CB 0.275 29.969 29.700 -0.010 0.000 0.762 378 E HN 0.709 nan 8.360 nan 0.000 0.460 379 V N -0.467 119.440 119.914 -0.012 0.000 3.677 379 V HA -0.169 3.953 4.120 0.004 0.000 0.479 379 V C -0.795 175.307 176.094 0.014 0.000 0.682 379 V CA 0.333 62.631 62.300 -0.003 0.000 1.977 379 V CB -1.472 30.350 31.823 -0.003 0.000 2.402 379 V HN 0.119 nan 8.190 nan 0.000 0.501 380 I N 8.471 129.055 120.570 0.024 0.000 2.307 380 I HA 0.544 4.716 4.170 0.004 0.000 0.289 380 I C -0.998 175.151 176.117 0.054 0.000 1.021 380 I CA -2.137 59.185 61.300 0.037 0.000 1.224 380 I CB 1.496 39.520 38.000 0.040 0.000 1.376 380 I HN 0.628 nan 8.210 nan 0.000 0.470 381 P HA 0.077 nan 4.420 nan 0.000 0.273 381 P C 0.593 177.934 177.300 0.068 0.000 1.250 381 P CA 0.044 63.179 63.100 0.059 0.000 0.793 381 P CB 0.674 32.400 31.700 0.044 0.000 1.011 382 G N -0.721 108.128 108.800 0.082 0.000 2.416 382 G HA2 -0.180 3.782 3.960 0.004 0.000 0.301 382 G HA3 -0.180 3.782 3.960 0.004 0.000 0.301 382 G C -0.316 174.617 174.900 0.055 0.000 0.985 382 G CA 0.569 45.716 45.100 0.078 0.000 0.934 382 G HN 0.619 nan 8.290 nan 0.000 0.513 383 L N -1.665 119.606 121.223 0.081 0.000 2.409 383 L HA 0.883 5.226 4.340 0.004 0.000 0.255 383 L C 0.035 176.918 176.870 0.022 0.000 1.027 383 L CA -0.802 54.052 54.840 0.023 0.000 0.834 383 L CB 1.797 43.882 42.059 0.044 0.000 1.426 383 L HN 0.274 nan 8.230 nan 0.000 0.411 384 K N 0.291 120.621 120.400 -0.117 0.000 3.099 384 K HA 0.531 4.853 4.320 0.004 0.000 0.197 384 K C -1.370 175.127 176.600 -0.171 0.000 1.114 384 K CA -0.160 55.978 56.287 -0.247 0.000 1.024 384 K CB 0.343 32.265 32.500 -0.964 0.000 0.711 384 K HN 0.486 nan 8.250 nan 0.000 0.432 385 S N -0.355 115.398 115.700 0.088 0.000 2.543 385 S HA 0.539 5.011 4.470 0.004 0.000 0.273 385 S C -0.742 173.952 174.600 0.157 0.000 1.152 385 S CA -0.797 57.474 58.200 0.118 0.000 0.910 385 S CB 1.106 64.295 63.200 -0.018 0.000 1.105 385 S HN 0.271 nan 8.310 nan 0.000 0.465 386 c N 3.431 122.132 118.600 0.167 0.000 2.396 386 c HA 0.845 5.417 4.570 0.004 0.000 0.321 386 c C 0.079 174.196 174.090 0.044 0.000 1.233 386 c CA -0.720 55.658 56.329 0.082 0.000 1.440 386 c CB 0.098 42.638 42.510 0.049 0.000 2.110 386 c HN 1.052 nan 8.230 nan 0.000 0.473 387 M N 1.386 120.993 119.600 0.013 0.000 2.724 387 M HA 0.906 5.389 4.480 0.004 0.000 0.310 387 M C 0.700 176.990 176.300 -0.018 0.000 1.217 387 M CA 0.708 56.005 55.300 -0.005 0.000 0.894 387 M CB 1.175 33.765 32.600 -0.016 0.000 1.719 387 M HN 0.945 nan 8.290 nan 0.000 0.479 388 G N 0.394 109.180 108.800 -0.023 0.000 2.176 388 G HA2 -0.133 3.829 3.960 0.004 0.000 0.232 388 G HA3 -0.133 3.829 3.960 0.004 0.000 0.232 388 G C -0.254 174.634 174.900 -0.020 0.000 0.986 388 G CA 0.033 45.115 45.100 -0.030 0.000 0.643 388 G HN 0.828 nan 8.290 nan 0.000 0.522 389 L N 0.800 122.014 121.223 -0.014 0.000 2.461 389 L HA 0.445 4.788 4.340 0.004 0.000 0.272 389 L C 0.981 177.841 176.870 -0.016 0.000 1.197 389 L CA 0.041 54.874 54.840 -0.011 0.000 0.836 389 L CB 0.598 42.656 42.059 -0.001 0.000 1.105 389 L HN 0.437 nan 8.230 nan 0.000 0.477 390 K N 2.313 122.704 120.400 -0.014 0.000 2.203 390 K HA 0.540 4.863 4.320 0.004 0.000 0.251 390 K C -0.516 176.078 176.600 -0.011 0.000 0.944 390 K CA -0.821 55.458 56.287 -0.014 0.000 0.829 390 K CB 1.832 34.327 32.500 -0.008 0.000 1.125 390 K HN 0.419 nan 8.250 nan 0.000 0.430 391 I N 2.704 123.268 120.570 -0.011 0.000 2.828 391 I HA -0.087 4.085 4.170 0.004 0.000 0.292 391 I C 1.098 177.216 176.117 0.003 0.000 1.206 391 I CA 1.815 63.116 61.300 0.002 0.000 1.420 391 I CB -0.054 37.959 38.000 0.023 0.000 1.368 391 I HN 1.193 nan 8.210 nan 0.000 0.556 392 G N 4.291 113.084 108.800 -0.010 0.000 2.481 392 G HA2 -0.185 3.778 3.960 0.004 0.000 0.200 392 G HA3 -0.185 3.778 3.960 0.004 0.000 0.200 392 G C -0.022 174.862 174.900 -0.028 0.000 1.012 392 G CA -0.608 44.481 45.100 -0.019 0.000 0.676 392 G HN 0.538 nan 8.290 nan 0.000 0.488 393 D N 1.720 122.107 120.400 -0.023 0.000 2.400 393 D HA 0.516 5.159 4.640 0.004 0.000 0.238 393 D C 0.474 176.751 176.300 -0.038 0.000 1.157 393 D CA 0.978 54.962 54.000 -0.028 0.000 0.889 393 D CB 0.947 41.733 40.800 -0.023 0.000 1.199 393 D HN 0.187 nan 8.370 nan 0.000 0.436 394 T N 0.138 114.664 114.554 -0.047 0.000 2.887 394 T HA 0.644 4.997 4.350 0.004 0.000 0.288 394 T C -0.193 174.455 174.700 -0.087 0.000 1.021 394 T CA -0.773 61.292 62.100 -0.060 0.000 1.000 394 T CB 1.485 70.318 68.868 -0.058 0.000 1.034 394 T HN 0.239 nan 8.240 nan 0.000 0.467 395 V N -0.746 119.095 119.914 -0.121 0.000 3.130 395 V HA 1.011 5.133 4.120 0.004 0.000 0.310 395 V C -0.802 175.089 176.094 -0.338 0.000 1.158 395 V CA -1.234 60.917 62.300 -0.249 0.000 1.029 395 V CB 1.953 33.574 31.823 -0.337 0.000 1.057 395 V HN 1.044 nan 8.190 nan 0.000 0.436 396 S N 0.528 115.923 115.700 -0.508 0.000 2.572 396 S HA 0.881 5.353 4.470 0.004 0.000 0.274 396 S C -1.340 172.953 174.600 -0.513 0.000 1.150 396 S CA -0.554 57.407 58.200 -0.398 0.000 0.944 396 S CB 1.320 64.428 63.200 -0.152 0.000 1.071 396 S HN 0.796 nan 8.310 nan 0.000 0.479 397 F N 1.064 121.044 119.950 0.050 0.000 2.546 397 F HA 0.740 5.269 4.527 0.004 0.000 0.320 397 F C 0.502 176.305 175.800 0.006 0.000 1.076 397 F CA -0.934 57.106 58.000 0.068 0.000 0.928 397 F CB 2.181 41.279 39.000 0.162 0.000 1.189 397 F HN 0.690 nan 8.300 nan 0.000 0.465 398 S N 2.088 117.872 115.700 0.140 0.000 2.498 398 S HA 0.768 5.240 4.470 0.004 0.000 0.324 398 S C -0.691 173.752 174.600 -0.262 0.000 1.071 398 S CA -0.609 57.559 58.200 -0.054 0.000 1.113 398 S CB -0.039 63.134 63.200 -0.045 0.000 0.976 398 S HN 0.414 nan 8.310 nan 0.000 0.462 399 I N 2.056 122.276 120.570 -0.583 0.000 2.834 399 I HA 0.509 4.681 4.170 0.004 0.000 0.305 399 I C 0.707 176.305 176.117 -0.864 0.000 1.008 399 I CA -0.153 60.553 61.300 -0.989 0.000 1.273 399 I CB 0.591 37.825 38.000 -1.277 0.000 1.432 399 I HN 0.717 nan 8.210 nan 0.000 0.557 400 E N 3.008 122.814 120.200 -0.657 0.000 2.542 400 E HA 0.502 4.854 4.350 0.004 0.000 0.298 400 E C -1.511 174.973 176.600 -0.193 0.000 0.980 400 E CA -0.547 55.652 56.400 -0.335 0.000 0.792 400 E CB 1.393 30.973 29.700 -0.200 0.000 1.463 400 E HN 0.752 nan 8.360 nan 0.000 0.389 401 A N 3.827 126.622 122.820 -0.043 0.000 2.332 401 A HA 0.607 4.929 4.320 0.004 0.000 0.258 401 A C -0.180 177.449 177.584 0.076 0.000 1.087 401 A CA -0.184 51.905 52.037 0.086 0.000 0.802 401 A CB 0.685 19.857 19.000 0.288 0.000 1.042 401 A HN 0.511 nan 8.150 nan 0.000 0.489 402 K N 0.805 121.252 120.400 0.079 0.000 2.578 402 K HA 0.423 4.745 4.320 0.004 0.000 0.263 402 K C -0.938 175.709 176.600 0.078 0.000 0.973 402 K CA -0.522 55.806 56.287 0.069 0.000 0.909 402 K CB 1.285 33.806 32.500 0.034 0.000 1.326 402 K HN 0.853 nan 8.250 nan 0.000 0.440 403 V N 0.783 120.759 119.914 0.104 0.000 3.295 403 V HA 0.600 4.722 4.120 0.004 0.000 0.308 403 V C -0.070 176.044 176.094 0.033 0.000 1.068 403 V CA -0.665 61.691 62.300 0.093 0.000 1.062 403 V CB 1.391 33.302 31.823 0.148 0.000 1.162 403 V HN 0.867 nan 8.190 nan 0.000 0.456 404 R N 0.961 121.463 120.500 0.003 0.000 2.513 404 R HA 0.521 4.863 4.340 0.004 0.000 0.283 404 R C 0.111 176.389 176.300 -0.037 0.000 1.535 404 R CA 0.363 56.457 56.100 -0.011 0.000 1.315 404 R CB 0.488 30.788 30.300 -0.000 0.000 1.163 404 R HN 1.895 nan 8.270 nan 0.000 0.573 405 G N 3.667 112.441 108.800 -0.042 0.000 3.038 405 G HA2 -0.261 3.701 3.960 0.004 0.000 0.241 405 G HA3 -0.261 3.701 3.960 0.004 0.000 0.241 405 G C 0.196 175.032 174.900 -0.106 0.000 0.968 405 G CA -0.179 44.888 45.100 -0.056 0.000 0.949 405 G HN 0.882 nan 8.290 nan 0.000 0.394 406 c N 3.994 122.525 118.600 -0.116 0.000 2.592 406 c HA 0.528 5.100 4.570 0.004 0.000 0.408 406 c C 0.106 173.974 174.090 -0.369 0.000 1.436 406 c CA -1.014 55.139 56.329 -0.293 0.000 1.595 406 c CB 0.063 42.505 42.510 -0.112 0.000 2.487 406 c HN 0.851 nan 8.230 nan 0.000 0.610 407 P HA 0.125 nan 4.420 nan 0.000 0.333 407 P C -0.553 176.559 177.300 -0.313 0.000 1.343 407 P CA 0.253 63.121 63.100 -0.386 0.000 0.761 407 P CB 0.381 31.841 31.700 -0.399 0.000 1.701 408 Q N 0.125 119.820 119.800 -0.174 0.000 2.243 408 Q HA 0.209 4.551 4.340 0.004 0.000 0.252 408 Q C 0.066 176.099 176.000 0.055 0.000 0.909 408 Q CA -0.460 55.315 55.803 -0.047 0.000 0.922 408 Q CB 0.451 29.180 28.738 -0.015 0.000 1.215 408 Q HN 0.290 nan 8.270 nan 0.000 0.427 409 E N 1.947 122.225 120.200 0.130 0.000 2.492 409 E HA 0.040 4.393 4.350 0.004 0.000 0.266 409 E C -0.040 176.654 176.600 0.156 0.000 1.047 409 E CA 0.636 57.160 56.400 0.205 0.000 0.968 409 E CB 0.465 30.256 29.700 0.151 0.000 0.960 409 E HN 0.455 nan 8.360 nan 0.000 0.452 410 K N 0.594 121.091 120.400 0.160 0.000 3.817 410 K HA -0.070 4.252 4.320 0.004 0.000 0.456 410 K C 0.454 177.109 176.600 0.092 0.000 1.101 410 K CA -0.268 56.084 56.287 0.108 0.000 0.903 410 K CB 0.095 32.659 32.500 0.107 0.000 1.463 410 K HN 0.279 nan 8.250 nan 0.000 0.550 411 E N 1.677 121.912 120.200 0.058 0.000 2.038 411 E HA -0.081 4.271 4.350 0.004 0.000 0.195 411 E C -0.672 175.958 176.600 0.050 0.000 1.000 411 E CA 2.319 58.738 56.400 0.032 0.000 0.803 411 E CB -0.085 29.631 29.700 0.025 0.000 0.750 411 E HN 0.458 nan 8.360 nan 0.000 0.448 412 K N 0.514 120.969 120.400 0.092 0.000 4.418 412 K HA -0.146 4.177 4.320 0.004 0.000 0.285 412 K C -0.859 175.843 176.600 0.171 0.000 0.874 412 K CA 0.335 56.706 56.287 0.140 0.000 0.844 412 K CB -1.608 31.009 32.500 0.196 0.000 1.691 412 K HN 0.106 nan 8.250 nan 0.000 0.433 413 S N 0.969 116.749 115.700 0.134 0.000 2.672 413 S HA 0.794 5.266 4.470 0.004 0.000 0.276 413 S C -0.164 174.588 174.600 0.254 0.000 1.207 413 S CA -0.691 57.572 58.200 0.105 0.000 1.002 413 S CB 0.718 63.931 63.200 0.022 0.000 0.998 413 S HN 0.426 nan 8.310 nan 0.000 0.542 414 F N -1.531 118.421 119.950 0.005 0.000 2.703 414 F HA 0.649 5.178 4.527 0.003 0.000 0.308 414 F C -0.541 175.273 175.800 0.024 0.000 1.126 414 F CA -1.019 56.993 58.000 0.020 0.000 0.959 414 F CB 0.828 39.848 39.000 0.034 0.000 1.297 414 F HN 0.566 nan 8.300 nan 0.000 0.441 415 T N 1.287 115.951 114.554 0.184 0.000 2.944 415 T HA 0.838 5.190 4.350 0.004 0.000 0.284 415 T C -0.880 173.919 174.700 0.165 0.000 1.010 415 T CA -0.631 61.509 62.100 0.068 0.000 1.025 415 T CB 1.387 70.287 68.868 0.053 0.000 1.079 415 T HN 0.740 nan 8.240 nan 0.000 0.516 416 I N 2.283 122.910 120.570 0.095 0.000 2.534 416 I HA 0.452 4.624 4.170 0.004 0.000 0.286 416 I C -0.828 175.337 176.117 0.081 0.000 1.094 416 I CA -0.934 60.445 61.300 0.132 0.000 1.055 416 I CB 1.975 40.076 38.000 0.168 0.000 1.225 416 I HN 0.866 nan 8.210 nan 0.000 0.435 417 K N 6.425 126.862 120.400 0.061 0.000 2.556 417 K HA 0.683 5.006 4.320 0.004 0.000 0.274 417 K C -3.212 173.414 176.600 0.043 0.000 0.966 417 K CA -1.760 54.565 56.287 0.064 0.000 0.865 417 K CB 2.479 35.023 32.500 0.073 0.000 1.444 417 K HN 0.059 nan 8.250 nan 0.000 0.433 418 P HA 0.030 nan 4.420 nan 0.000 0.285 418 P C 0.193 177.515 177.300 0.038 0.000 1.259 418 P CA -0.582 62.575 63.100 0.096 0.000 0.794 418 P CB 1.172 33.042 31.700 0.283 0.000 0.940 419 V N -0.060 119.817 119.914 -0.062 0.000 2.788 419 V HA 0.359 4.481 4.120 0.004 0.000 0.307 419 V C 1.536 177.467 176.094 -0.272 0.000 1.069 419 V CA 0.805 63.028 62.300 -0.127 0.000 1.173 419 V CB -0.799 30.945 31.823 -0.131 0.000 0.925 419 V HN 0.998 nan 8.190 nan 0.000 0.492 420 G N 2.461 111.115 108.800 -0.243 0.000 2.253 420 G HA2 -0.229 3.733 3.960 0.004 0.000 0.251 420 G HA3 -0.229 3.733 3.960 0.004 0.000 0.251 420 G C -0.290 174.435 174.900 -0.293 0.000 0.998 420 G CA 0.429 45.322 45.100 -0.345 0.000 0.621 420 G HN 0.887 nan 8.290 nan 0.000 0.524 421 F N 0.138 120.135 119.950 0.079 0.000 2.470 421 F HA 0.676 5.205 4.527 0.003 0.000 0.329 421 F C 1.248 177.105 175.800 0.094 0.000 1.072 421 F CA -0.922 57.143 58.000 0.109 0.000 0.989 421 F CB 1.717 40.752 39.000 0.059 0.000 1.193 421 F HN -0.048 nan 8.300 nan 0.000 0.481 422 K N 0.224 120.838 120.400 0.357 0.000 2.116 422 K HA -0.027 4.296 4.320 0.004 0.000 0.203 422 K C -0.300 176.393 176.600 0.155 0.000 1.052 422 K CA 0.538 56.952 56.287 0.212 0.000 0.952 422 K CB 0.005 32.632 32.500 0.211 0.000 0.729 422 K HN 0.569 nan 8.250 nan 0.000 0.446 423 D N 2.071 122.564 120.400 0.155 0.000 2.487 423 D HA -0.024 4.619 4.640 0.004 0.000 0.243 423 D C -0.396 175.956 176.300 0.087 0.000 1.154 423 D CA 0.685 54.735 54.000 0.083 0.000 0.876 423 D CB 1.102 41.909 40.800 0.011 0.000 1.161 423 D HN 0.268 nan 8.370 nan 0.000 0.478 424 S N 1.142 116.875 115.700 0.055 0.000 2.541 424 S HA 0.414 4.886 4.470 0.004 0.000 0.271 424 S C -0.848 173.763 174.600 0.018 0.000 1.133 424 S CA -1.140 57.089 58.200 0.047 0.000 0.876 424 S CB 1.775 65.002 63.200 0.044 0.000 1.105 424 S HN 0.266 nan 8.310 nan 0.000 0.470 425 L N 2.581 123.814 121.223 0.017 0.000 2.268 425 L HA 0.622 4.964 4.340 0.004 0.000 0.289 425 L C -1.390 175.429 176.870 -0.084 0.000 1.064 425 L CA -0.463 54.365 54.840 -0.019 0.000 0.824 425 L CB -0.410 41.666 42.059 0.030 0.000 1.202 425 L HN 0.681 nan 8.230 nan 0.000 0.433 426 I N 5.627 126.127 120.570 -0.118 0.000 2.395 426 I HA 0.321 4.493 4.170 0.004 0.000 0.289 426 I C -0.186 175.751 176.117 -0.300 0.000 1.023 426 I CA -0.038 61.153 61.300 -0.182 0.000 1.350 426 I CB 1.599 39.530 38.000 -0.115 0.000 1.409 426 I HN 0.285 nan 8.210 nan 0.000 0.507 427 V N 6.455 126.064 119.914 -0.509 0.000 2.376 427 V HA 0.338 4.460 4.120 0.004 0.000 0.287 427 V C -0.304 175.521 176.094 -0.448 0.000 1.015 427 V CA -0.847 61.097 62.300 -0.594 0.000 0.834 427 V CB 1.129 32.407 31.823 -0.909 0.000 1.001 427 V HN 0.650 nan 8.190 nan 0.000 0.428 428 Q N 3.558 123.202 119.800 -0.261 0.000 2.314 428 Q HA 0.532 4.874 4.340 0.004 0.000 0.257 428 Q C -0.586 175.329 176.000 -0.143 0.000 0.975 428 Q CA -0.383 55.333 55.803 -0.146 0.000 0.933 428 Q CB 1.816 30.484 28.738 -0.117 0.000 1.195 428 Q HN 0.637 nan 8.270 nan 0.000 0.426 429 V N 2.069 121.929 119.914 -0.090 0.000 2.617 429 V HA 0.615 4.737 4.120 0.004 0.000 0.298 429 V C 0.159 176.015 176.094 -0.397 0.000 1.048 429 V CA -0.584 61.584 62.300 -0.221 0.000 0.964 429 V CB 1.621 33.352 31.823 -0.155 0.000 1.004 429 V HN 0.875 nan 8.190 nan 0.000 0.466 430 T N 1.558 115.742 114.554 -0.617 0.000 2.868 430 T HA 0.753 5.106 4.350 0.004 0.000 0.306 430 T C -1.195 173.071 174.700 -0.722 0.000 1.224 430 T CA -0.450 61.322 62.100 -0.546 0.000 1.012 430 T CB 1.599 70.346 68.868 -0.201 0.000 1.221 430 T HN 0.299 nan 8.240 nan 0.000 0.499 431 F N 0.173 120.146 119.950 0.039 0.000 2.547 431 F HA 0.510 5.039 4.527 0.003 0.000 0.316 431 F C -0.407 175.425 175.800 0.053 0.000 1.121 431 F CA -1.068 56.957 58.000 0.043 0.000 0.911 431 F CB 1.397 40.420 39.000 0.037 0.000 1.179 431 F HN 0.393 nan 8.300 nan 0.000 0.443 432 D N 1.847 122.387 120.400 0.234 0.000 2.441 432 D HA 0.416 5.058 4.640 0.004 0.000 0.221 432 D C -0.348 176.084 176.300 0.221 0.000 1.156 432 D CA 0.064 54.181 54.000 0.196 0.000 0.896 432 D CB 0.555 41.472 40.800 0.194 0.000 1.028 432 D HN 0.599 nan 8.370 nan 0.000 0.509 433 c N 2.163 120.868 118.600 0.175 0.000 3.486 433 c HA 0.325 4.897 4.570 0.004 0.000 0.264 433 c C 0.094 174.249 174.090 0.108 0.000 1.756 433 c CA -0.764 55.654 56.329 0.150 0.000 1.764 433 c CB -0.590 41.981 42.510 0.102 0.000 3.238 433 c HN 0.452 nan 8.230 nan 0.000 0.524 533 G N 2.657 111.451 108.800 -0.011 0.000 1.974 533 G HA2 0.234 4.197 3.960 0.004 0.000 0.303 533 G HA3 0.234 4.197 3.960 0.004 0.000 0.303 533 G C -1.518 173.372 174.900 -0.015 0.000 2.080 533 G CA -0.558 44.532 45.100 -0.016 0.000 0.896 533 G HN -0.008 nan 8.290 nan 0.000 0.514 534 E N 3.229 123.419 120.200 -0.017 0.000 2.115 534 E HA 0.247 4.600 4.350 0.004 0.000 0.282 534 E C 0.844 177.431 176.600 -0.021 0.000 0.987 534 E CA -0.739 55.653 56.400 -0.014 0.000 0.797 534 E CB 1.803 31.498 29.700 -0.009 0.000 1.086 534 E HN 0.484 nan 8.360 nan 0.000 0.397 535 M N 1.471 121.061 119.600 -0.017 0.000 2.682 535 M HA -0.031 4.451 4.480 0.004 0.000 0.235 535 M C 1.926 178.215 176.300 -0.018 0.000 1.114 535 M CA 0.207 55.494 55.300 -0.021 0.000 1.053 535 M CB -0.356 32.236 32.600 -0.014 0.000 1.599 535 M HN 0.632 nan 8.290 nan 0.000 0.520 536 c N -1.363 117.230 118.600 -0.012 0.000 2.419 536 c HA -0.018 4.555 4.570 0.004 0.000 0.283 536 c C 1.888 175.960 174.090 -0.029 0.000 1.373 536 c CA -0.342 55.984 56.329 -0.005 0.000 1.781 536 c CB -1.188 41.325 42.510 0.005 0.000 1.886 536 c HN 0.344 nan 8.230 nan 0.000 0.520 537 S N 0.318 115.995 115.700 -0.039 0.000 2.592 537 S HA 0.473 4.945 4.470 0.004 0.000 0.247 537 S C 1.422 175.985 174.600 -0.062 0.000 1.322 537 S CA 0.819 58.988 58.200 -0.051 0.000 0.973 537 S CB -0.191 62.967 63.200 -0.070 0.000 0.971 537 S HN 1.280 nan 8.310 nan 0.000 0.545 538 G N -1.756 107.009 108.800 -0.058 0.000 3.272 538 G HA2 0.082 4.044 3.960 0.004 0.000 0.219 538 G HA3 0.082 4.044 3.960 0.004 0.000 0.219 538 G C 0.027 174.944 174.900 0.029 0.000 0.952 538 G CA 0.180 45.265 45.100 -0.025 0.000 0.833 538 G HN 0.849 nan 8.290 nan 0.000 0.608 539 H N -1.514 117.523 119.070 -0.054 0.000 3.251 539 H HA 0.159 4.718 4.556 0.004 0.000 0.148 539 H C 0.972 176.233 175.328 -0.112 0.000 1.029 539 H CA 0.547 56.548 56.048 -0.079 0.000 0.900 539 H CB -0.887 28.827 29.762 -0.081 0.000 1.925 539 H HN 1.987 nan 8.280 nan 0.000 0.275 540 G N 1.239 109.990 108.800 -0.081 0.000 2.438 540 G HA2 -0.112 3.850 3.960 0.004 0.000 0.272 540 G HA3 -0.112 3.850 3.960 0.004 0.000 0.272 540 G C 0.113 174.838 174.900 -0.293 0.000 0.991 540 G CA 1.301 46.249 45.100 -0.253 0.000 1.348 540 G HN 0.852 nan 8.290 nan 0.000 0.483 541 Q N -2.954 116.668 119.800 -0.296 0.000 2.315 541 Q HA -0.271 4.071 4.340 0.004 0.000 0.221 541 Q C 1.538 177.473 176.000 -0.108 0.000 0.780 541 Q CA 1.750 57.410 55.803 -0.238 0.000 1.357 541 Q CB -2.129 26.347 28.738 -0.437 0.000 1.766 541 Q HN 1.784 nan 8.270 nan 0.000 0.613 542 c N 1.037 119.595 118.600 -0.070 0.000 2.520 542 c HA 0.516 5.088 4.570 0.004 0.000 0.369 542 c C 1.202 175.290 174.090 -0.004 0.000 1.244 542 c CA -0.107 56.207 56.329 -0.025 0.000 1.677 542 c CB -0.711 41.783 42.510 -0.026 0.000 2.324 542 c HN 0.469 nan 8.230 nan 0.000 0.557 543 S N 3.758 119.460 115.700 0.003 0.000 2.562 543 S HA 0.373 4.845 4.470 0.004 0.000 0.256 543 S C 0.438 175.043 174.600 0.008 0.000 1.248 543 S CA -0.424 57.780 58.200 0.007 0.000 0.988 543 S CB 0.368 63.574 63.200 0.009 0.000 1.035 543 S HN 0.946 nan 8.310 nan 0.000 0.548 544 c N -1.170 117.434 118.600 0.007 0.000 2.711 544 c HA 0.765 5.337 4.570 0.004 0.000 0.410 544 c C 1.747 175.842 174.090 0.009 0.000 1.553 544 c CA 0.605 56.939 56.329 0.007 0.000 1.759 544 c CB 0.668 43.180 42.510 0.003 0.000 2.077 544 c HN 1.091 nan 8.230 nan 0.000 0.483 545 G N 0.386 109.191 108.800 0.009 0.000 2.527 545 G HA2 -0.119 3.844 3.960 0.004 0.000 0.218 545 G HA3 -0.119 3.844 3.960 0.004 0.000 0.218 545 G C -0.382 174.526 174.900 0.014 0.000 1.177 545 G CA 0.757 45.862 45.100 0.009 0.000 0.695 545 G HN 0.720 nan 8.290 nan 0.000 0.517 546 D N -1.104 119.309 120.400 0.021 0.000 3.201 546 D HA 0.226 4.868 4.640 0.004 0.000 0.134 546 D C 0.216 176.549 176.300 0.054 0.000 0.986 546 D CA 0.426 54.450 54.000 0.039 0.000 1.816 546 D CB -0.736 40.087 40.800 0.038 0.000 0.984 546 D HN 1.158 nan 8.370 nan 0.000 0.841 547 c N 1.893 120.520 118.600 0.045 0.000 1.843 547 c HA -0.211 4.362 4.570 0.004 0.000 0.217 547 c C 0.578 174.697 174.090 0.049 0.000 0.933 547 c CA 0.220 56.576 56.329 0.046 0.000 3.147 547 c CB -1.178 41.377 42.510 0.075 0.000 1.806 547 c HN 0.460 nan 8.230 nan 0.000 0.258 548 L N 4.563 125.807 121.223 0.035 0.000 2.502 548 L HA 0.241 4.583 4.340 0.004 0.000 0.247 548 L C 0.739 177.637 176.870 0.047 0.000 1.180 548 L CA -0.538 54.325 54.840 0.037 0.000 0.956 548 L CB 0.273 42.346 42.059 0.023 0.000 1.282 548 L HN 0.763 nan 8.230 nan 0.000 0.470 549 c N 0.624 119.264 118.600 0.067 0.000 2.494 549 c HA -0.072 4.501 4.570 0.004 0.000 0.399 549 c C 1.099 175.265 174.090 0.127 0.000 1.388 549 c CA -0.375 56.015 56.329 0.101 0.000 1.657 549 c CB -0.676 41.926 42.510 0.153 0.000 2.585 549 c HN 0.629 nan 8.230 nan 0.000 0.601 550 D N 1.064 121.567 120.400 0.170 0.000 2.380 550 D HA 0.239 4.881 4.640 0.004 0.000 0.254 550 D C 0.224 176.649 176.300 0.208 0.000 1.288 550 D CA 0.101 54.210 54.000 0.182 0.000 1.008 550 D CB 0.340 41.267 40.800 0.213 0.000 1.099 550 D HN 0.619 nan 8.370 nan 0.000 0.537 551 S N 0.786 116.566 115.700 0.133 0.000 2.560 551 S HA 0.071 4.544 4.470 0.004 0.000 0.284 551 S C -0.345 174.254 174.600 -0.002 0.000 1.327 551 S CA -0.103 58.133 58.200 0.061 0.000 1.055 551 S CB 0.201 63.411 63.200 0.018 0.000 0.868 551 S HN 0.510 nan 8.310 nan 0.000 0.506 552 D N -0.077 120.277 120.400 -0.076 0.000 2.907 552 D HA -0.164 4.479 4.640 0.004 0.000 0.226 552 D C -1.229 174.776 176.300 -0.492 0.000 1.141 552 D CA 1.076 54.908 54.000 -0.280 0.000 0.779 552 D CB -1.538 39.029 40.800 -0.389 0.000 1.095 552 D HN 0.687 nan 8.370 nan 0.000 0.430 553 W N -0.304 121.011 121.300 0.026 0.000 3.216 553 W HA 0.377 5.040 4.660 0.004 0.000 0.335 553 W C 0.630 177.172 176.519 0.039 0.000 1.077 553 W CA -0.629 56.734 57.345 0.030 0.000 1.252 553 W CB 1.046 30.521 29.460 0.025 0.000 1.312 553 W HN -0.105 nan 8.180 nan 0.000 0.446 554 T N -0.099 114.637 114.554 0.304 0.000 2.849 554 T HA 0.900 5.252 4.350 0.004 0.000 0.272 554 T C 0.708 175.530 174.700 0.204 0.000 1.046 554 T CA -0.077 62.142 62.100 0.199 0.000 0.983 554 T CB 0.645 69.596 68.868 0.138 0.000 1.721 554 T HN 1.218 nan 8.240 nan 0.000 0.594 555 G N -0.748 108.151 108.800 0.166 0.000 2.785 555 G HA2 -0.236 3.726 3.960 0.004 0.000 0.685 555 G HA3 -0.236 3.726 3.960 0.004 0.000 0.685 555 G C 0.044 175.061 174.900 0.194 0.000 1.480 555 G CA 0.146 45.356 45.100 0.183 0.000 0.915 555 G HN 1.058 nan 8.290 nan 0.000 0.576 556 Y N 0.611 120.910 120.300 -0.002 0.000 2.097 556 Y HA -0.216 4.336 4.550 0.004 0.000 0.282 556 Y C 2.679 178.462 175.900 -0.196 0.000 1.152 556 Y CA 2.287 60.291 58.100 -0.159 0.000 1.136 556 Y CB -0.069 38.189 38.460 -0.337 0.000 0.975 556 Y HN 0.607 nan 8.280 nan 0.000 0.498 557 Y N -1.261 119.003 120.300 -0.060 0.000 2.516 557 Y HA 0.012 4.564 4.550 0.004 0.000 0.291 557 Y C 1.517 177.351 175.900 -0.109 0.000 1.131 557 Y CA 0.522 58.500 58.100 -0.202 0.000 1.281 557 Y CB -0.233 38.118 38.460 -0.182 0.000 1.013 557 Y HN 0.270 nan 8.280 nan 0.000 0.554 558 c N 1.288 119.953 118.600 0.109 0.000 4.534 558 c HA -0.218 4.354 4.570 0.004 0.000 0.275 558 c C 1.661 175.732 174.090 -0.031 0.000 1.291 558 c CA 0.466 56.827 56.329 0.053 0.000 1.876 558 c CB -2.396 40.087 42.510 -0.045 0.000 1.339 558 c HN 0.825 nan 8.230 nan 0.000 0.746 559 N N 0.105 118.840 118.700 0.057 0.000 2.424 559 N HA 0.086 4.828 4.740 0.004 0.000 0.178 559 N C 0.422 176.075 175.510 0.238 0.000 1.060 559 N CA 0.817 53.873 53.050 0.010 0.000 0.901 559 N CB -0.245 38.239 38.487 -0.006 0.000 0.979 559 N HN 0.743 nan 8.380 nan 0.000 0.451 560 c N 2.010 120.790 118.600 0.300 0.000 2.527 560 c HA 0.524 5.096 4.570 0.004 0.000 0.396 560 c C 0.280 174.627 174.090 0.429 0.000 1.289 560 c CA -0.310 56.207 56.329 0.315 0.000 2.047 560 c CB -0.822 41.812 42.510 0.207 0.000 2.568 560 c HN 0.548 nan 8.230 nan 0.000 0.573 561 T N 3.313 118.008 114.554 0.235 0.000 2.943 561 T HA 0.368 4.721 4.350 0.004 0.000 0.284 561 T C 1.118 175.773 174.700 -0.076 0.000 1.015 561 T CA -0.101 61.950 62.100 -0.082 0.000 1.042 561 T CB 1.425 70.136 68.868 -0.261 0.000 1.055 561 T HN 0.777 nan 8.240 nan 0.000 0.500 562 T N -1.477 112.977 114.554 -0.167 0.000 3.065 562 T HA 0.153 4.505 4.350 0.004 0.000 0.252 562 T C 0.758 175.391 174.700 -0.112 0.000 1.099 562 T CA -0.311 61.735 62.100 -0.090 0.000 1.063 562 T CB -0.047 68.777 68.868 -0.073 0.000 0.948 562 T HN 0.378 nan 8.240 nan 0.000 0.506 563 R N 2.065 122.460 120.500 -0.175 0.000 2.570 563 R HA 0.270 4.613 4.340 0.004 0.000 0.277 563 R C 1.221 177.465 176.300 -0.094 0.000 1.039 563 R CA 0.881 56.890 56.100 -0.152 0.000 1.065 563 R CB 0.345 30.535 30.300 -0.185 0.000 0.964 563 R HN 0.501 nan 8.270 nan 0.000 0.428 564 T N -3.303 111.199 114.554 -0.086 0.000 3.058 564 T HA -0.040 4.312 4.350 0.004 0.000 0.278 564 T C 1.036 175.702 174.700 -0.057 0.000 0.974 564 T CA -0.072 61.993 62.100 -0.058 0.000 0.893 564 T CB 0.126 68.963 68.868 -0.051 0.000 1.138 564 T HN 0.689 nan 8.240 nan 0.000 0.529 565 D N 2.621 122.978 120.400 -0.071 0.000 2.144 565 D HA -0.186 4.456 4.640 0.004 0.000 0.199 565 D C 1.758 178.031 176.300 -0.045 0.000 0.984 565 D CA 1.890 55.853 54.000 -0.062 0.000 0.834 565 D CB -0.747 40.010 40.800 -0.072 0.000 0.955 565 D HN 0.542 nan 8.370 nan 0.000 0.465 566 T N -2.049 112.480 114.554 -0.041 0.000 3.163 566 T HA 0.031 4.384 4.350 0.004 0.000 0.260 566 T C 1.899 176.589 174.700 -0.017 0.000 1.156 566 T CA 0.130 62.214 62.100 -0.026 0.000 1.072 566 T CB -0.583 68.272 68.868 -0.020 0.000 0.937 566 T HN 0.197 nan 8.240 nan 0.000 0.528 567 c N 1.227 119.815 118.600 -0.020 0.000 2.799 567 c HA 0.459 5.031 4.570 0.004 0.000 0.267 567 c C 1.051 175.133 174.090 -0.014 0.000 1.257 567 c CA -0.714 55.608 56.329 -0.012 0.000 1.702 567 c CB -0.941 41.564 42.510 -0.009 0.000 1.934 567 c HN 0.578 nan 8.230 nan 0.000 0.594 568 M N 1.404 120.992 119.600 -0.021 0.000 2.146 568 M HA 0.182 4.665 4.480 0.004 0.000 0.357 568 M C 0.618 176.906 176.300 -0.020 0.000 1.261 568 M CA 0.544 55.831 55.300 -0.022 0.000 1.106 568 M CB 1.000 33.583 32.600 -0.028 0.000 1.612 568 M HN 0.190 nan 8.290 nan 0.000 0.470 569 S N 1.619 117.308 115.700 -0.019 0.000 2.634 569 S HA 0.120 4.592 4.470 0.004 0.000 0.254 569 S C 1.289 175.877 174.600 -0.019 0.000 1.299 569 S CA -0.206 57.982 58.200 -0.020 0.000 0.974 569 S CB 0.746 63.933 63.200 -0.021 0.000 1.001 569 S HN 0.739 nan 8.310 nan 0.000 0.584 570 S N 1.909 117.598 115.700 -0.018 0.000 2.368 570 S HA -0.112 4.360 4.470 0.004 0.000 0.224 570 S C 1.764 176.358 174.600 -0.011 0.000 1.029 570 S CA 1.231 59.422 58.200 -0.015 0.000 0.988 570 S CB -0.608 62.583 63.200 -0.016 0.000 0.838 570 S HN 0.853 nan 8.310 nan 0.000 0.462 571 N N 0.955 119.647 118.700 -0.013 0.000 2.494 571 N HA 0.036 4.779 4.740 0.004 0.000 0.182 571 N C 1.242 176.742 175.510 -0.016 0.000 1.076 571 N CA 0.997 54.040 53.050 -0.011 0.000 0.908 571 N CB -0.067 38.413 38.487 -0.012 0.000 0.967 571 N HN 0.502 nan 8.380 nan 0.000 0.449 572 G N 0.680 109.468 108.800 -0.019 0.000 2.176 572 G HA2 -0.233 3.730 3.960 0.004 0.000 0.232 572 G HA3 -0.233 3.730 3.960 0.004 0.000 0.232 572 G C -0.276 174.608 174.900 -0.027 0.000 0.986 572 G CA 0.020 45.107 45.100 -0.022 0.000 0.643 572 G HN 0.365 nan 8.290 nan 0.000 0.522 573 L N 1.070 122.275 121.223 -0.030 0.000 2.312 573 L HA 0.659 5.001 4.340 0.004 0.000 0.281 573 L C 0.898 177.754 176.870 -0.023 0.000 1.070 573 L CA -1.212 53.608 54.840 -0.034 0.000 0.805 573 L CB 0.993 43.023 42.059 -0.049 0.000 1.174 573 L HN 0.201 nan 8.230 nan 0.000 0.434 574 L N 5.614 126.826 121.223 -0.018 0.000 2.700 574 L HA -0.042 4.300 4.340 0.004 0.000 0.272 574 L C 0.279 177.147 176.870 -0.002 0.000 1.176 574 L CA 0.403 55.238 54.840 -0.009 0.000 0.961 574 L CB -0.516 41.542 42.059 -0.002 0.000 1.249 574 L HN 0.904 nan 8.230 nan 0.000 0.487 575 c N 2.887 121.485 118.600 -0.003 0.000 4.350 575 c HA -0.209 4.363 4.570 0.004 0.000 0.302 575 c C 1.507 175.597 174.090 0.000 0.000 1.390 575 c CA 0.494 56.824 56.329 0.002 0.000 2.016 575 c CB -3.481 39.036 42.510 0.013 0.000 1.271 575 c HN 1.139 nan 8.230 nan 0.000 0.760 576 S N -2.223 113.472 115.700 -0.009 0.000 3.319 576 S HA -0.189 4.284 4.470 0.004 0.000 0.319 576 S C 1.435 176.039 174.600 0.007 0.000 1.236 576 S CA 1.761 59.956 58.200 -0.009 0.000 0.964 576 S CB -1.332 61.858 63.200 -0.018 0.000 1.040 576 S HN 2.654 nan 8.310 nan 0.000 0.620 577 G N 0.375 109.178 108.800 0.006 0.000 2.221 577 G HA2 -0.333 3.630 3.960 0.004 0.000 0.265 577 G HA3 -0.333 3.630 3.960 0.004 0.000 0.265 577 G C 0.356 175.290 174.900 0.057 0.000 1.041 577 G CA 0.684 45.795 45.100 0.019 0.000 0.807 577 G HN 0.670 nan 8.290 nan 0.000 0.502 578 R N -1.047 119.484 120.500 0.050 0.000 2.541 578 R HA 0.397 4.740 4.340 0.004 0.000 0.332 578 R C 1.019 177.350 176.300 0.052 0.000 0.951 578 R CA 0.408 56.546 56.100 0.064 0.000 1.136 578 R CB 1.280 31.617 30.300 0.062 0.000 1.449 578 R HN 0.646 nan 8.270 nan 0.000 0.531 579 G N 0.544 109.369 108.800 0.042 0.000 2.682 579 G HA2 0.424 4.387 3.960 0.004 0.000 0.290 579 G HA3 0.424 4.387 3.960 0.004 0.000 0.290 579 G C -1.580 173.341 174.900 0.035 0.000 1.425 579 G CA -0.747 44.377 45.100 0.039 0.000 0.807 579 G HN -0.093 nan 8.290 nan 0.000 0.482 580 K N -0.826 119.594 120.400 0.034 0.000 2.156 580 K HA 0.551 4.873 4.320 0.004 0.000 0.254 580 K C -0.682 175.935 176.600 0.028 0.000 0.950 580 K CA -0.608 55.697 56.287 0.031 0.000 0.849 580 K CB 2.312 34.832 32.500 0.034 0.000 1.100 580 K HN 0.434 nan 8.250 nan 0.000 0.434 581 c N 2.268 120.882 118.600 0.023 0.000 2.499 581 c HA 0.149 4.722 4.570 0.004 0.000 0.386 581 c C -0.295 173.811 174.090 0.026 0.000 1.293 581 c CA 0.025 56.365 56.329 0.020 0.000 1.884 581 c CB -0.865 41.650 42.510 0.009 0.000 2.509 581 c HN 0.720 nan 8.230 nan 0.000 0.566 582 E N 3.645 123.864 120.200 0.031 0.000 2.325 582 E HA 0.297 4.649 4.350 0.004 0.000 0.248 582 E C -0.254 176.375 176.600 0.048 0.000 0.912 582 E CA -0.254 56.170 56.400 0.041 0.000 0.782 582 E CB 0.904 30.631 29.700 0.044 0.000 1.264 582 E HN 0.935 nan 8.360 nan 0.000 0.417 583 c N 2.798 121.429 118.600 0.051 0.000 4.354 583 c HA -0.164 4.408 4.570 0.004 0.000 0.307 583 c C 1.455 175.573 174.090 0.047 0.000 1.318 583 c CA 0.525 56.893 56.329 0.066 0.000 2.060 583 c CB -2.289 40.281 42.510 0.101 0.000 1.283 583 c HN 1.234 nan 8.230 nan 0.000 0.723 584 G N -0.263 108.545 108.800 0.014 0.000 2.166 584 G HA2 -0.154 3.809 3.960 0.004 0.000 0.260 584 G HA3 -0.154 3.809 3.960 0.004 0.000 0.260 584 G C -0.039 174.869 174.900 0.013 0.000 0.986 584 G CA 0.630 45.729 45.100 -0.001 0.000 0.683 584 G HN 1.402 nan 8.290 nan 0.000 0.527 585 S N -0.942 114.772 115.700 0.024 0.000 2.619 585 S HA 0.518 4.991 4.470 0.004 0.000 0.280 585 S C 0.308 174.925 174.600 0.028 0.000 1.150 585 S CA -0.437 57.779 58.200 0.027 0.000 0.978 585 S CB 1.620 64.840 63.200 0.035 0.000 1.041 585 S HN 0.580 nan 8.310 nan 0.000 0.485 586 c N 3.062 121.677 118.600 0.025 0.000 2.676 586 c HA 0.487 5.059 4.570 0.004 0.000 0.416 586 c C 0.654 174.766 174.090 0.036 0.000 1.299 586 c CA -0.632 55.713 56.329 0.028 0.000 2.048 586 c CB -0.628 41.896 42.510 0.023 0.000 2.713 586 c HN 0.687 nan 8.230 nan 0.000 0.624 587 V N 0.747 120.684 119.914 0.038 0.000 2.385 587 V HA 0.334 4.457 4.120 0.004 0.000 0.277 587 V C -0.157 175.964 176.094 0.045 0.000 1.012 587 V CA -0.730 61.596 62.300 0.043 0.000 0.832 587 V CB -0.302 31.546 31.823 0.041 0.000 1.028 587 V HN 0.993 nan 8.190 nan 0.000 0.436 588 c N 5.292 123.923 118.600 0.051 0.000 2.592 588 c HA 0.247 4.819 4.570 0.004 0.000 0.408 588 c C 1.291 175.413 174.090 0.054 0.000 1.436 588 c CA -0.341 56.020 56.329 0.053 0.000 1.595 588 c CB -1.132 41.417 42.510 0.065 0.000 2.487 588 c HN 0.807 nan 8.230 nan 0.000 0.610 589 I N 3.366 123.966 120.570 0.051 0.000 2.270 589 I HA 0.004 4.176 4.170 0.004 0.000 0.294 589 I C 1.281 177.432 176.117 0.056 0.000 1.164 589 I CA 0.397 61.727 61.300 0.049 0.000 1.680 589 I CB -0.524 37.505 38.000 0.048 0.000 1.494 589 I HN 0.755 nan 8.210 nan 0.000 0.767 590 Q N 5.370 125.206 119.800 0.060 0.000 3.019 590 Q HA -0.114 4.229 4.340 0.004 0.000 0.318 590 Q C -1.491 174.551 176.000 0.070 0.000 1.279 590 Q CA -0.287 55.558 55.803 0.070 0.000 1.120 590 Q CB 0.266 29.047 28.738 0.072 0.000 1.252 590 Q HN 0.437 nan 8.270 nan 0.000 0.474 591 P HA 0.184 nan 4.420 nan 0.000 0.249 591 P C -0.124 177.224 177.300 0.081 0.000 1.544 591 P CA 0.396 63.544 63.100 0.079 0.000 0.932 591 P CB 0.335 32.096 31.700 0.102 0.000 1.524 592 G N -0.516 108.336 108.800 0.087 0.000 2.173 592 G HA2 -0.123 3.839 3.960 0.004 0.000 0.174 592 G HA3 -0.123 3.839 3.960 0.004 0.000 0.174 592 G C 0.144 175.133 174.900 0.148 0.000 1.025 592 G CA -0.019 45.144 45.100 0.106 0.000 0.706 592 G HN 0.543 nan 8.290 nan 0.000 0.499 593 S N -0.632 115.152 115.700 0.140 0.000 2.726 593 S HA 1.016 5.488 4.470 0.004 0.000 0.308 593 S C -0.311 174.440 174.600 0.253 0.000 1.115 593 S CA -0.009 58.251 58.200 0.101 0.000 0.965 593 S CB 2.729 65.926 63.200 -0.005 0.000 1.145 593 S HN 1.821 nan 8.310 nan 0.000 0.532 594 Y N -3.016 117.293 120.300 0.016 0.000 2.965 594 Y HA 0.738 5.291 4.550 0.004 0.000 0.341 594 Y C -0.169 175.737 175.900 0.010 0.000 1.443 594 Y CA -0.634 57.474 58.100 0.013 0.000 1.101 594 Y CB 0.160 38.627 38.460 0.011 0.000 1.969 594 Y HN 1.782 nan 8.280 nan 0.000 0.419 595 G N 0.788 109.701 108.800 0.189 0.000 2.617 595 G HA2 -0.049 3.913 3.960 0.004 0.000 0.686 595 G HA3 -0.049 3.913 3.960 0.004 0.000 0.686 595 G C -0.594 174.335 174.900 0.048 0.000 1.214 595 G CA -0.093 45.045 45.100 0.062 0.000 0.796 595 G HN 0.866 nan 8.290 nan 0.000 0.654 596 D N -0.253 120.169 120.400 0.037 0.000 2.154 596 D HA -0.133 4.509 4.640 0.004 0.000 0.190 596 D C 2.468 178.777 176.300 0.015 0.000 1.003 596 D CA 2.784 56.800 54.000 0.026 0.000 0.849 596 D CB -0.006 40.804 40.800 0.016 0.000 0.942 596 D HN 1.108 nan 8.370 nan 0.000 0.446 597 T N -2.760 111.793 114.554 -0.001 0.000 3.313 597 T HA 0.306 4.658 4.350 0.004 0.000 0.263 597 T C 0.782 175.474 174.700 -0.014 0.000 0.983 597 T CA -0.181 61.916 62.100 -0.005 0.000 0.963 597 T CB -0.924 67.937 68.868 -0.011 0.000 1.141 597 T HN 0.250 nan 8.240 nan 0.000 0.526 598 c N 2.489 121.081 118.600 -0.014 0.000 4.184 598 c HA -0.184 4.388 4.570 0.004 0.000 0.295 598 c C 2.296 176.343 174.090 -0.073 0.000 1.477 598 c CA 0.922 57.231 56.329 -0.033 0.000 2.037 598 c CB -2.448 40.063 42.510 0.001 0.000 1.282 598 c HN 0.884 nan 8.230 nan 0.000 0.783 599 E N 1.454 121.602 120.200 -0.086 0.000 2.072 599 E HA -0.110 4.242 4.350 0.004 0.000 0.191 599 E C 0.615 177.117 176.600 -0.162 0.000 0.985 599 E CA 0.965 57.307 56.400 -0.096 0.000 0.801 599 E CB -0.058 29.597 29.700 -0.074 0.000 0.750 599 E HN 0.728 nan 8.360 nan 0.000 0.452 600 K N 0.241 120.479 120.400 -0.270 0.000 2.322 600 K HA 0.241 4.563 4.320 0.004 0.000 0.283 600 K C -0.692 175.579 176.600 -0.549 0.000 1.042 600 K CA 0.018 56.035 56.287 -0.450 0.000 0.958 600 K CB 1.060 33.147 32.500 -0.689 0.000 0.984 600 K HN 0.150 nan 8.250 nan 0.000 0.473 601 C N 6.291 125.385 119.300 -0.345 0.000 2.818 601 C HA 0.163 4.625 4.460 0.004 0.000 0.319 601 C C -1.656 173.277 174.990 -0.095 0.000 0.841 601 C CA -1.131 57.771 59.018 -0.193 0.000 1.039 601 C CB 0.194 27.865 27.740 -0.114 0.000 1.580 601 C HN 0.778 nan 8.230 nan 0.000 0.663 602 P HA -0.051 nan 4.420 nan 0.000 0.221 602 P C 1.083 178.389 177.300 0.009 0.000 1.150 602 P CA 1.697 64.793 63.100 -0.006 0.000 0.800 602 P CB -0.052 31.675 31.700 0.045 0.000 0.787 603 T N -3.582 110.993 114.554 0.034 0.000 3.107 603 T HA 0.097 4.449 4.350 0.004 0.000 0.249 603 T C 1.036 175.750 174.700 0.025 0.000 1.096 603 T CA -0.309 61.813 62.100 0.036 0.000 1.012 603 T CB -1.225 67.679 68.868 0.059 0.000 0.977 603 T HN -0.004 nan 8.240 nan 0.000 0.527 604 C N 4.627 123.929 119.300 0.003 0.000 2.662 604 C HA 0.300 4.762 4.460 0.004 0.000 0.420 604 C C -1.225 173.752 174.990 -0.021 0.000 1.314 604 C CA -1.537 57.481 59.018 0.000 0.000 1.963 604 C CB 0.081 27.791 27.740 -0.049 0.000 2.686 604 C HN 0.473 nan 8.230 nan 0.000 0.609 605 P HA 0.075 nan 4.420 nan 0.000 0.268 605 P C -0.520 176.750 177.300 -0.051 0.000 1.208 605 P CA 0.114 63.227 63.100 0.022 0.000 0.777 605 P CB 0.361 32.123 31.700 0.104 0.000 0.875 606 D N 0.908 121.289 120.400 -0.031 0.000 2.515 606 D HA -0.063 4.580 4.640 0.004 0.000 0.232 606 D C 1.282 177.531 176.300 -0.085 0.000 1.157 606 D CA 0.051 54.017 54.000 -0.057 0.000 0.871 606 D CB 0.095 40.880 40.800 -0.025 0.000 1.200 606 D HN 0.402 nan 8.370 nan 0.000 0.466 607 A N 2.022 124.764 122.820 -0.130 0.000 1.986 607 A HA -0.199 4.124 4.320 0.004 0.000 0.220 607 A C 1.990 179.564 177.584 -0.017 0.000 1.171 607 A CA 1.120 53.062 52.037 -0.159 0.000 0.640 607 A CB -0.837 18.070 19.000 -0.156 0.000 0.811 607 A HN 0.764 nan 8.150 nan 0.000 0.451 608 c N 0.004 118.593 118.600 -0.018 0.000 2.503 608 c HA 0.067 4.639 4.570 0.004 0.000 0.302 608 c C 2.007 176.156 174.090 0.097 0.000 1.475 608 c CA 1.283 57.604 56.329 -0.013 0.000 1.625 608 c CB -2.190 40.251 42.510 -0.116 0.000 1.564 608 c HN 0.654 nan 8.230 nan 0.000 0.603 609 T N -1.609 113.036 114.554 0.151 0.000 2.989 609 T HA 0.166 4.518 4.350 0.004 0.000 0.250 609 T C 1.276 176.131 174.700 0.259 0.000 0.981 609 T CA 0.143 62.347 62.100 0.175 0.000 0.980 609 T CB -0.110 68.874 68.868 0.194 0.000 1.133 609 T HN 0.426 nan 8.240 nan 0.000 0.489 610 F N 1.899 121.857 119.950 0.012 0.000 2.187 610 F HA 0.072 4.601 4.527 0.004 0.000 0.295 610 F C 2.401 178.233 175.800 0.054 0.000 1.091 610 F CA 0.344 58.367 58.000 0.039 0.000 1.308 610 F CB 0.184 39.187 39.000 0.005 0.000 1.030 610 F HN -0.130 nan 8.300 nan 0.000 0.487 611 K N 0.862 121.407 120.400 0.242 0.000 2.155 611 K HA -0.160 4.162 4.320 0.004 0.000 0.203 611 K C 1.783 178.403 176.600 0.033 0.000 1.052 611 K CA 0.858 57.244 56.287 0.166 0.000 0.948 611 K CB -0.614 32.058 32.500 0.286 0.000 0.728 611 K HN 0.249 nan 8.250 nan 0.000 0.448 612 K N 2.003 122.442 120.400 0.067 0.000 2.034 612 K HA -0.224 4.098 4.320 0.004 0.000 0.214 612 K C 1.644 178.086 176.600 -0.264 0.000 1.051 612 K CA 1.939 58.054 56.287 -0.287 0.000 0.931 612 K CB -0.073 32.253 32.500 -0.290 0.000 0.715 612 K HN 0.165 nan 8.250 nan 0.000 0.446 613 E N -0.030 120.100 120.200 -0.117 0.000 2.209 613 E HA -0.201 4.151 4.350 0.004 0.000 0.196 613 E C 2.170 178.804 176.600 0.058 0.000 0.993 613 E CA 1.268 57.619 56.400 -0.081 0.000 0.819 613 E CB -0.126 29.444 29.700 -0.217 0.000 0.745 613 E HN 0.424 nan 8.360 nan 0.000 0.477 614 c N -0.064 118.575 118.600 0.064 0.000 2.489 614 c HA -0.099 4.474 4.570 0.004 0.000 0.279 614 c C 2.887 176.971 174.090 -0.010 0.000 1.266 614 c CA 0.771 57.138 56.329 0.062 0.000 1.707 614 c CB -0.828 41.707 42.510 0.042 0.000 2.059 614 c HN 0.471 nan 8.230 nan 0.000 0.481 615 V N 0.109 119.944 119.914 -0.132 0.000 2.332 615 V HA -0.166 3.956 4.120 0.004 0.000 0.248 615 V C 1.964 178.139 176.094 0.134 0.000 1.055 615 V CA 2.166 64.404 62.300 -0.103 0.000 1.038 615 V CB -0.910 30.709 31.823 -0.341 0.000 0.651 615 V HN 0.499 nan 8.190 nan 0.000 0.450 616 E N -0.515 119.785 120.200 0.167 0.000 2.516 616 E HA -0.036 4.316 4.350 0.004 0.000 0.199 616 E C 1.684 178.397 176.600 0.189 0.000 1.069 616 E CA 1.126 57.687 56.400 0.270 0.000 0.876 616 E CB 0.187 29.980 29.700 0.154 0.000 0.843 616 E HN 0.921 nan 8.360 nan 0.000 0.530 617 c N -0.276 118.401 118.600 0.129 0.000 2.662 617 c HA 0.193 4.765 4.570 0.004 0.000 0.307 617 c C 2.152 176.282 174.090 0.067 0.000 1.796 617 c CA -0.034 56.356 56.329 0.101 0.000 2.153 617 c CB -0.082 42.495 42.510 0.111 0.000 1.725 617 c HN 0.057 nan 8.230 nan 0.000 0.733 618 K N 1.107 121.528 120.400 0.035 0.000 2.057 618 K HA -0.067 4.256 4.320 0.004 0.000 0.207 618 K C 1.535 178.102 176.600 -0.055 0.000 1.049 618 K CA 1.422 57.705 56.287 -0.007 0.000 0.931 618 K CB -0.334 32.155 32.500 -0.018 0.000 0.714 618 K HN 0.360 nan 8.250 nan 0.000 0.440 619 K N -0.997 119.345 120.400 -0.098 0.000 2.358 619 K HA 0.214 4.537 4.320 0.004 0.000 0.197 619 K C 0.679 176.975 176.600 -0.507 0.000 1.025 619 K CA 0.142 56.252 56.287 -0.295 0.000 1.104 619 K CB 0.393 32.669 32.500 -0.374 0.000 0.855 619 K HN 0.030 nan 8.250 nan 0.000 0.531 620 F N -1.635 118.318 119.950 0.005 0.000 2.925 620 F HA 0.087 4.616 4.527 0.004 0.000 0.355 620 F C 0.266 176.070 175.800 0.007 0.000 1.073 620 F CA -0.246 57.759 58.000 0.008 0.000 1.127 620 F CB 0.848 39.858 39.000 0.017 0.000 1.123 620 F HN -0.030 nan 8.300 nan 0.000 0.551 621 D N 1.633 122.122 120.400 0.148 0.000 3.006 621 D HA -0.242 4.401 4.640 0.004 0.000 0.208 621 D C 1.036 177.389 176.300 0.088 0.000 1.116 621 D CA 1.456 55.511 54.000 0.092 0.000 0.998 621 D CB -0.237 40.605 40.800 0.070 0.000 1.124 621 D HN 0.397 nan 8.370 nan 0.000 0.413 622 R N 0.203 120.771 120.500 0.113 0.000 2.700 622 R HA 0.358 4.700 4.340 0.004 0.000 0.377 622 R C 0.094 176.413 176.300 0.031 0.000 1.130 622 R CA -0.344 55.793 56.100 0.061 0.000 1.055 622 R CB 0.348 30.675 30.300 0.045 0.000 1.387 622 R HN 0.252 nan 8.270 nan 0.000 0.580 623 E N 0.539 120.757 120.200 0.030 0.000 2.370 623 E HA 0.334 4.687 4.350 0.004 0.000 0.259 623 E C -2.124 174.450 176.600 -0.043 0.000 0.947 623 E CA -2.593 53.797 56.400 -0.017 0.000 0.809 623 E CB 2.624 32.306 29.700 -0.030 0.000 1.300 623 E HN -0.234 nan 8.360 nan 0.000 0.419 624 P HA -0.223 nan 4.420 nan 0.000 0.216 624 P C 0.820 178.081 177.300 -0.065 0.000 1.167 624 P CA 1.550 64.564 63.100 -0.144 0.000 0.914 624 P CB -0.047 31.487 31.700 -0.276 0.000 0.793 625 Y N -1.398 118.855 120.300 -0.079 0.000 2.348 625 Y HA -0.204 4.348 4.550 0.004 0.000 0.285 625 Y C 2.443 178.301 175.900 -0.070 0.000 1.173 625 Y CA 1.222 59.266 58.100 -0.093 0.000 1.263 625 Y CB -1.450 36.974 38.460 -0.061 0.000 0.974 625 Y HN 0.074 nan 8.280 nan 0.000 0.547 626 M N -1.058 118.604 119.600 0.104 0.000 2.325 626 M HA -0.045 4.437 4.480 0.004 0.000 0.265 626 M C 1.727 178.041 176.300 0.023 0.000 1.094 626 M CA 1.933 57.265 55.300 0.054 0.000 1.161 626 M CB -0.557 32.070 32.600 0.046 0.000 1.358 626 M HN -0.108 nan 8.290 nan 0.000 0.446 627 T N 0.767 115.327 114.554 0.010 0.000 3.139 627 T HA -0.068 4.285 4.350 0.004 0.000 0.267 627 T C 0.833 175.524 174.700 -0.014 0.000 1.164 627 T CA 1.409 63.504 62.100 -0.009 0.000 1.075 627 T CB -0.341 68.513 68.868 -0.025 0.000 0.904 627 T HN 0.502 nan 8.240 nan 0.000 0.540 628 E N 0.131 120.327 120.200 -0.007 0.000 2.562 628 E HA 0.282 4.634 4.350 0.004 0.000 0.214 628 E C 0.773 177.351 176.600 -0.036 0.000 0.979 628 E CA -0.191 56.192 56.400 -0.028 0.000 1.002 628 E CB 0.130 29.806 29.700 -0.040 0.000 1.048 628 E HN 0.402 nan 8.360 nan 0.000 0.488 629 N N -0.716 117.973 118.700 -0.019 0.000 2.900 629 N HA -0.211 4.531 4.740 0.004 0.000 0.240 629 N C 0.132 175.623 175.510 -0.031 0.000 0.953 629 N CA 1.136 54.174 53.050 -0.020 0.000 0.950 629 N CB -0.968 37.505 38.487 -0.023 0.000 1.102 629 N HN 0.261 nan 8.380 nan 0.000 0.593 630 T N -3.238 111.282 114.554 -0.057 0.000 3.287 630 T HA 0.307 4.659 4.350 0.004 0.000 0.253 630 T C 0.496 175.141 174.700 -0.091 0.000 0.975 630 T CA -0.307 61.732 62.100 -0.101 0.000 0.912 630 T CB 0.046 68.762 68.868 -0.254 0.000 1.071 630 T HN 0.355 nan 8.240 nan 0.000 0.578 631 c N 1.817 120.402 118.600 -0.025 0.000 2.306 631 c HA 0.501 5.074 4.570 0.004 0.000 0.341 631 c C 0.875 174.965 174.090 0.001 0.000 1.381 631 c CA -0.509 55.818 56.329 -0.003 0.000 1.784 631 c CB -2.357 40.188 42.510 0.058 0.000 2.555 631 c HN 0.674 nan 8.230 nan 0.000 0.565 632 N N 0.392 119.092 118.700 -0.000 0.000 3.342 632 N HA 0.090 4.832 4.740 0.004 0.000 0.211 632 N C 1.461 176.973 175.510 0.004 0.000 1.380 632 N CA -0.290 52.760 53.050 0.001 0.000 1.192 632 N CB -0.265 38.222 38.487 -0.001 0.000 1.060 632 N HN 0.356 nan 8.380 nan 0.000 0.743 633 R N 0.335 120.841 120.500 0.010 0.000 2.211 633 R HA -0.114 4.229 4.340 0.004 0.000 0.240 633 R C 1.428 177.731 176.300 0.004 0.000 1.144 633 R CA 1.408 57.512 56.100 0.005 0.000 0.992 633 R CB -0.221 30.085 30.300 0.011 0.000 0.869 633 R HN 0.385 nan 8.270 nan 0.000 0.462 634 Y N -1.618 118.602 120.300 -0.134 0.000 2.510 634 Y HA 0.112 4.664 4.550 0.004 0.000 0.273 634 Y C 0.392 176.143 175.900 -0.248 0.000 1.119 634 Y CA 0.282 58.258 58.100 -0.208 0.000 1.286 634 Y CB 0.660 38.943 38.460 -0.295 0.000 1.061 634 Y HN 0.229 nan 8.280 nan 0.000 0.542 635 c N 2.513 121.090 118.600 -0.039 0.000 3.401 635 c HA 0.388 4.961 4.570 0.004 0.000 0.204 635 c C 1.216 175.293 174.090 -0.021 0.000 1.522 635 c CA -0.752 55.546 56.329 -0.052 0.000 1.409 635 c CB -1.434 41.054 42.510 -0.036 0.000 1.967 635 c HN 0.491 nan 8.230 nan 0.000 0.496 636 R N 1.270 121.754 120.500 -0.028 0.000 2.127 636 R HA 0.055 4.397 4.340 0.004 0.000 0.219 636 R C 0.956 177.264 176.300 0.014 0.000 1.133 636 R CA 1.584 57.679 56.100 -0.008 0.000 0.890 636 R CB -0.358 29.934 30.300 -0.013 0.000 0.804 636 R HN 0.663 nan 8.270 nan 0.000 0.443 637 D N 0.040 120.461 120.400 0.036 0.000 3.215 637 D HA -0.274 4.368 4.640 0.004 0.000 0.194 637 D C 0.035 176.363 176.300 0.046 0.000 1.369 637 D CA 1.588 55.635 54.000 0.079 0.000 1.068 637 D CB -0.385 40.476 40.800 0.102 0.000 0.604 637 D HN 0.500 nan 8.370 nan 0.000 0.683 638 E N 0.188 120.408 120.200 0.035 0.000 2.647 638 E HA 0.267 4.620 4.350 0.004 0.000 0.387 638 E C -0.894 175.671 176.600 -0.059 0.000 0.996 638 E CA -0.214 56.178 56.400 -0.013 0.000 0.735 638 E CB -0.187 29.502 29.700 -0.018 0.000 1.559 638 E HN 0.349 nan 8.360 nan 0.000 0.385 639 I N 1.987 122.525 120.570 -0.054 0.000 2.823 639 I HA 0.343 4.516 4.170 0.004 0.000 0.290 639 I C 0.316 176.363 176.117 -0.117 0.000 1.091 639 I CA -0.030 61.221 61.300 -0.083 0.000 1.365 639 I CB 1.091 39.055 38.000 -0.059 0.000 1.427 639 I HN 0.490 nan 8.210 nan 0.000 0.583 640 E N 3.230 123.348 120.200 -0.137 0.000 2.522 640 E HA 0.016 4.368 4.350 0.004 0.000 0.315 640 E C -1.287 175.298 176.600 -0.025 0.000 0.917 640 E CA -0.263 56.076 56.400 -0.102 0.000 0.796 640 E CB 1.744 31.352 29.700 -0.154 0.000 1.323 640 E HN 0.556 nan 8.360 nan 0.000 0.397 641 S N 3.902 119.599 115.700 -0.006 0.000 2.711 641 S HA 0.016 4.488 4.470 0.004 0.000 0.335 641 S C 0.395 175.042 174.600 0.078 0.000 1.175 641 S CA -0.084 58.131 58.200 0.026 0.000 1.372 641 S CB -0.512 62.679 63.200 -0.014 0.000 1.337 641 S HN 0.387 nan 8.310 nan 0.000 0.572 642 V N 6.680 126.683 119.914 0.148 0.000 2.788 642 V HA 0.063 4.185 4.120 0.004 0.000 0.307 642 V C 1.198 177.343 176.094 0.085 0.000 1.069 642 V CA 0.064 62.460 62.300 0.160 0.000 1.173 642 V CB 0.270 32.214 31.823 0.201 0.000 0.925 642 V HN 0.872 nan 8.190 nan 0.000 0.492 643 K N 5.458 125.893 120.400 0.057 0.000 2.972 643 K HA 0.013 4.335 4.320 0.004 0.000 0.257 643 K C 0.511 177.128 176.600 0.029 0.000 1.118 643 K CA 0.867 57.175 56.287 0.034 0.000 1.142 643 K CB -0.567 31.946 32.500 0.022 0.000 1.252 643 K HN 0.858 nan 8.250 nan 0.000 0.266 644 E N -1.496 118.728 120.200 0.040 0.000 3.912 644 E HA -0.249 4.104 4.350 0.004 0.000 0.335 644 E C -0.370 176.249 176.600 0.033 0.000 0.654 644 E CA 1.229 57.652 56.400 0.038 0.000 1.177 644 E CB -0.755 28.961 29.700 0.027 0.000 1.650 644 E HN 0.470 nan 8.360 nan 0.000 0.430 645 L N 0.582 121.819 121.223 0.024 0.000 2.354 645 L HA 0.412 4.754 4.340 0.004 0.000 0.269 645 L C -0.468 176.401 176.870 -0.002 0.000 1.005 645 L CA -0.607 54.239 54.840 0.010 0.000 0.819 645 L CB 1.553 43.609 42.059 -0.004 0.000 1.311 645 L HN -0.243 nan 8.230 nan 0.000 0.423 646 K N 1.749 122.144 120.400 -0.008 0.000 2.174 646 K HA 0.265 4.587 4.320 0.004 0.000 0.275 646 K C -0.695 175.853 176.600 -0.086 0.000 1.015 646 K CA -0.498 55.771 56.287 -0.030 0.000 0.933 646 K CB 0.807 33.309 32.500 0.003 0.000 1.025 646 K HN 0.606 nan 8.250 nan 0.000 0.463 647 D N -0.041 120.251 120.400 -0.179 0.000 2.300 647 D HA -0.089 4.553 4.640 0.004 0.000 0.235 647 D C 1.446 177.673 176.300 -0.121 0.000 1.338 647 D CA 0.742 54.595 54.000 -0.245 0.000 0.903 647 D CB 0.527 41.024 40.800 -0.505 0.000 1.180 647 D HN 0.602 nan 8.370 nan 0.000 0.485 648 T N -3.684 110.808 114.554 -0.103 0.000 3.045 648 T HA 0.145 4.498 4.350 0.004 0.000 0.239 648 T C 1.571 176.287 174.700 0.026 0.000 1.008 648 T CA 0.083 62.165 62.100 -0.030 0.000 1.143 648 T CB -0.684 68.169 68.868 -0.025 0.000 0.894 648 T HN 0.415 nan 8.240 nan 0.000 0.451 649 G N 2.610 111.462 108.800 0.087 0.000 2.388 649 G HA2 -0.009 3.954 3.960 0.004 0.000 0.289 649 G HA3 -0.009 3.954 3.960 0.004 0.000 0.289 649 G C -0.001 174.978 174.900 0.133 0.000 0.791 649 G CA -0.074 45.150 45.100 0.206 0.000 1.619 649 G HN 0.589 nan 8.290 nan 0.000 0.375 650 K N 1.796 122.231 120.400 0.058 0.000 2.155 650 K HA 0.203 4.525 4.320 0.004 0.000 0.240 650 K C 0.034 176.637 176.600 0.004 0.000 1.193 650 K CA 0.182 56.487 56.287 0.030 0.000 1.104 650 K CB -0.032 32.478 32.500 0.017 0.000 1.558 650 K HN 0.712 nan 8.250 nan 0.000 0.313 651 D N 0.013 120.406 120.400 -0.011 0.000 2.912 651 D HA 0.143 4.786 4.640 0.004 0.000 0.297 651 D C -0.518 175.730 176.300 -0.086 0.000 1.636 651 D CA -0.555 53.410 54.000 -0.059 0.000 0.868 651 D CB 0.390 41.131 40.800 -0.098 0.000 1.484 651 D HN 0.224 nan 8.370 nan 0.000 0.423 652 A N -0.289 122.519 122.820 -0.020 0.000 2.530 652 A HA 0.843 5.165 4.320 0.004 0.000 0.288 652 A C -1.440 176.178 177.584 0.057 0.000 1.172 652 A CA -0.911 51.136 52.037 0.016 0.000 0.733 652 A CB 1.995 21.066 19.000 0.119 0.000 1.320 652 A HN 0.346 nan 8.150 nan 0.000 0.419 653 V N 0.594 120.559 119.914 0.085 0.000 2.769 653 V HA 0.678 4.800 4.120 0.004 0.000 0.312 653 V C -1.249 174.878 176.094 0.056 0.000 1.058 653 V CA -0.624 61.712 62.300 0.060 0.000 0.952 653 V CB 1.871 33.723 31.823 0.049 0.000 1.019 653 V HN 1.182 nan 8.190 nan 0.000 0.445 654 N N 4.048 122.751 118.700 0.006 0.000 2.399 654 N HA 0.565 5.308 4.740 0.004 0.000 0.280 654 N C -0.785 174.654 175.510 -0.118 0.000 1.008 654 N CA -0.554 52.479 53.050 -0.028 0.000 0.894 654 N CB 1.419 39.916 38.487 0.017 0.000 1.273 654 N HN 0.616 nan 8.380 nan 0.000 0.486 655 c N 0.918 119.327 118.600 -0.319 0.000 2.345 655 c HA 0.821 5.393 4.570 0.004 0.000 0.369 655 c C 0.220 174.195 174.090 -0.191 0.000 1.273 655 c CA -0.338 55.731 56.329 -0.432 0.000 2.310 655 c CB 0.987 42.840 42.510 -1.095 0.000 2.219 655 c HN 0.778 nan 8.230 nan 0.000 0.587 656 T N 0.616 115.168 114.554 -0.003 0.000 3.193 656 T HA 0.593 4.946 4.350 0.004 0.000 0.332 656 T C -1.274 173.641 174.700 0.357 0.000 1.208 656 T CA -0.319 61.902 62.100 0.202 0.000 1.080 656 T CB 1.047 69.977 68.868 0.103 0.000 1.180 656 T HN 0.818 nan 8.240 nan 0.000 0.469 657 Y N -0.144 120.248 120.300 0.154 0.000 2.764 657 Y HA 0.767 5.319 4.550 0.004 0.000 0.331 657 Y C -1.761 174.188 175.900 0.082 0.000 1.280 657 Y CA -1.429 56.745 58.100 0.123 0.000 1.065 657 Y CB 1.392 39.956 38.460 0.173 0.000 1.319 657 Y HN 0.306 nan 8.280 nan 0.000 0.453 658 K N 2.673 123.097 120.400 0.039 0.000 2.358 658 K HA 0.302 4.624 4.320 0.004 0.000 0.260 658 K C -1.123 175.408 176.600 -0.115 0.000 0.956 658 K CA -0.960 55.247 56.287 -0.133 0.000 0.834 658 K CB 1.123 33.606 32.500 -0.028 0.000 1.102 658 K HN 0.792 nan 8.250 nan 0.000 0.431 659 N N 1.529 120.041 118.700 -0.314 0.000 2.408 659 N HA -0.055 4.687 4.740 0.004 0.000 0.260 659 N C 0.741 176.169 175.510 -0.138 0.000 1.242 659 N CA -0.301 52.622 53.050 -0.213 0.000 0.959 659 N CB 0.400 38.616 38.487 -0.452 0.000 1.201 659 N HN 0.623 nan 8.380 nan 0.000 0.511 660 E N -1.177 118.958 120.200 -0.108 0.000 2.273 660 E HA -0.240 4.112 4.350 0.004 0.000 0.198 660 E C -0.340 176.205 176.600 -0.092 0.000 1.002 660 E CA 1.372 57.725 56.400 -0.078 0.000 0.828 660 E CB -0.385 29.277 29.700 -0.064 0.000 0.747 660 E HN 0.502 nan 8.360 nan 0.000 0.491 661 D N 1.487 121.804 120.400 -0.138 0.000 2.324 661 D HA -0.025 4.617 4.640 0.004 0.000 0.235 661 D C -0.359 175.880 176.300 -0.103 0.000 1.095 661 D CA 0.466 54.394 54.000 -0.119 0.000 0.871 661 D CB -0.159 40.550 40.800 -0.152 0.000 0.906 661 D HN 0.109 nan 8.370 nan 0.000 0.522 662 D N -0.509 119.832 120.400 -0.098 0.000 2.811 662 D HA -0.188 4.455 4.640 0.004 0.000 0.231 662 D C -0.446 175.803 176.300 -0.086 0.000 1.157 662 D CA 0.520 54.474 54.000 -0.076 0.000 0.716 662 D CB -1.894 38.877 40.800 -0.049 0.000 1.077 662 D HN 0.285 nan 8.370 nan 0.000 0.428 663 c N -0.176 118.346 118.600 -0.131 0.000 2.493 663 c HA 0.616 5.189 4.570 0.004 0.000 0.326 663 c C 0.721 174.708 174.090 -0.172 0.000 1.200 663 c CA -0.980 55.275 56.329 -0.123 0.000 1.739 663 c CB 2.274 44.711 42.510 -0.122 0.000 2.300 663 c HN 0.253 nan 8.230 nan 0.000 0.500 664 V N 5.033 124.876 119.914 -0.118 0.000 2.320 664 V HA 0.372 4.495 4.120 0.004 0.000 0.265 664 V C -0.110 175.913 176.094 -0.118 0.000 1.048 664 V CA 0.150 62.375 62.300 -0.125 0.000 0.865 664 V CB 0.369 32.168 31.823 -0.039 0.000 1.043 664 V HN 0.712 nan 8.190 nan 0.000 0.474 665 V N 7.810 127.554 119.914 -0.284 0.000 2.686 665 V HA 0.481 4.603 4.120 0.004 0.000 0.295 665 V C 0.422 176.618 176.094 0.171 0.000 1.055 665 V CA -0.361 61.864 62.300 -0.125 0.000 1.050 665 V CB 1.153 32.731 31.823 -0.408 0.000 0.984 665 V HN 0.849 nan 8.190 nan 0.000 0.482 666 R N 4.080 124.753 120.500 0.287 0.000 2.451 666 R HA 0.596 4.939 4.340 0.004 0.000 0.307 666 R C -0.759 175.816 176.300 0.459 0.000 0.965 666 R CA -0.278 56.025 56.100 0.337 0.000 0.865 666 R CB 1.550 31.958 30.300 0.179 0.000 1.174 666 R HN 0.755 nan 8.270 nan 0.000 0.455 667 F N -0.409 119.677 119.950 0.226 0.000 2.790 667 F HA 0.642 5.172 4.527 0.004 0.000 0.386 667 F C -0.606 175.322 175.800 0.213 0.000 1.206 667 F CA -1.249 56.883 58.000 0.219 0.000 1.109 667 F CB 1.523 40.661 39.000 0.230 0.000 1.469 667 F HN 0.209 nan 8.300 nan 0.000 0.513 668 Q N 0.854 120.899 119.800 0.408 0.000 2.380 668 Q HA 0.204 4.546 4.340 0.004 0.000 0.245 668 Q C -2.460 173.810 176.000 0.450 0.000 0.893 668 Q CA -0.673 55.307 55.803 0.295 0.000 0.922 668 Q CB 1.978 30.881 28.738 0.274 0.000 1.432 668 Q HN 0.788 nan 8.270 nan 0.000 0.434 669 Y N 3.923 124.358 120.300 0.225 0.000 2.304 669 Y HA 0.528 5.080 4.550 0.004 0.000 0.328 669 Y C -1.699 174.384 175.900 0.305 0.000 1.123 669 Y CA -0.169 58.077 58.100 0.244 0.000 1.218 669 Y CB 0.781 39.339 38.460 0.163 0.000 1.207 669 Y HN 0.666 nan 8.280 nan 0.000 0.495 670 Y N 3.700 123.765 120.300 -0.393 0.000 2.597 670 Y HA 0.484 5.036 4.550 0.004 0.000 0.340 670 Y C -1.674 173.985 175.900 -0.402 0.000 1.097 670 Y CA -1.141 56.802 58.100 -0.262 0.000 1.037 670 Y CB 1.794 40.304 38.460 0.083 0.000 1.305 670 Y HN 0.650 nan 8.280 nan 0.000 0.463 671 E N 3.413 123.328 120.200 -0.475 0.000 2.542 671 E HA 0.182 4.534 4.350 0.004 0.000 0.298 671 E C -1.221 175.179 176.600 -0.333 0.000 0.980 671 E CA -0.572 55.647 56.400 -0.302 0.000 0.792 671 E CB 1.770 31.304 29.700 -0.277 0.000 1.463 671 E HN 0.665 nan 8.360 nan 0.000 0.389 672 D N 2.154 122.490 120.400 -0.108 0.000 1.989 672 D HA -0.023 4.619 4.640 0.004 0.000 0.259 672 D C 1.144 177.431 176.300 -0.022 0.000 0.992 672 D CA 1.058 55.037 54.000 -0.034 0.000 0.912 672 D CB 0.284 41.213 40.800 0.216 0.000 1.083 672 D HN 0.237 nan 8.370 nan 0.000 0.441 673 S N -1.862 113.858 115.700 0.032 0.000 2.665 673 S HA 0.180 4.653 4.470 0.004 0.000 0.240 673 S C 1.323 175.943 174.600 0.033 0.000 1.081 673 S CA -0.141 58.076 58.200 0.027 0.000 0.887 673 S CB 0.140 63.365 63.200 0.041 0.000 0.805 673 S HN 0.185 nan 8.310 nan 0.000 0.486 674 S N 0.870 116.596 115.700 0.044 0.000 2.685 674 S HA 0.370 4.842 4.470 0.004 0.000 0.240 674 S C 1.105 175.727 174.600 0.036 0.000 0.967 674 S CA 0.475 58.703 58.200 0.047 0.000 1.009 674 S CB -0.031 63.202 63.200 0.056 0.000 0.776 674 S HN 0.764 nan 8.310 nan 0.000 0.467 675 G N 2.230 111.042 108.800 0.020 0.000 2.168 675 G HA2 -0.312 3.650 3.960 0.004 0.000 0.263 675 G HA3 -0.312 3.650 3.960 0.004 0.000 0.263 675 G C 0.149 175.057 174.900 0.012 0.000 0.977 675 G CA 0.276 45.379 45.100 0.006 0.000 0.659 675 G HN 0.542 nan 8.290 nan 0.000 0.533 676 K N 1.225 121.644 120.400 0.033 0.000 2.397 676 K HA 0.092 4.415 4.320 0.004 0.000 0.263 676 K C 0.773 177.401 176.600 0.047 0.000 1.143 676 K CA 0.855 57.174 56.287 0.054 0.000 1.207 676 K CB -0.207 32.343 32.500 0.083 0.000 0.804 676 K HN 0.420 nan 8.250 nan 0.000 0.494 677 S N 4.942 120.679 115.700 0.061 0.000 2.499 677 S HA 0.372 4.844 4.470 0.004 0.000 0.275 677 S C -0.508 174.145 174.600 0.088 0.000 1.257 677 S CA -0.856 57.401 58.200 0.095 0.000 1.050 677 S CB 0.316 63.654 63.200 0.230 0.000 0.937 677 S HN 0.530 nan 8.310 nan 0.000 0.490 678 I N 5.265 125.873 120.570 0.063 0.000 2.627 678 I HA 0.510 4.683 4.170 0.004 0.000 0.288 678 I C -2.034 174.032 176.117 -0.084 0.000 1.202 678 I CA -0.559 60.711 61.300 -0.050 0.000 1.050 678 I CB 1.520 39.452 38.000 -0.115 0.000 1.264 678 I HN 0.594 nan 8.210 nan 0.000 0.429 679 L N 8.175 129.317 121.223 -0.135 0.000 2.331 679 L HA 0.548 4.891 4.340 0.004 0.000 0.275 679 L C -1.291 175.403 176.870 -0.294 0.000 1.022 679 L CA -0.299 54.541 54.840 0.000 0.000 0.812 679 L CB 1.408 43.572 42.059 0.175 0.000 1.257 679 L HN 0.425 nan 8.230 nan 0.000 0.435 680 Y N 1.520 121.927 120.300 0.179 0.000 2.426 680 Y HA 0.492 5.044 4.550 0.004 0.000 0.325 680 Y C -0.483 175.521 175.900 0.172 0.000 0.989 680 Y CA -1.052 57.117 58.100 0.116 0.000 1.284 680 Y CB 1.442 39.935 38.460 0.056 0.000 1.104 680 Y HN 0.169 nan 8.280 nan 0.000 0.481 681 V N 3.896 123.948 119.914 0.230 0.000 2.385 681 V HA 0.130 4.253 4.120 0.004 0.000 0.269 681 V C 0.371 176.570 176.094 0.174 0.000 1.043 681 V CA -1.080 61.351 62.300 0.218 0.000 0.906 681 V CB 0.983 32.868 31.823 0.103 0.000 0.995 681 V HN 0.515 nan 8.190 nan 0.000 0.467 682 V N 5.414 125.445 119.914 0.196 0.000 2.500 682 V HA -0.064 4.058 4.120 0.004 0.000 0.267 682 V C 1.205 177.362 176.094 0.105 0.000 0.977 682 V CA 0.441 62.824 62.300 0.138 0.000 1.151 682 V CB -0.420 31.482 31.823 0.133 0.000 1.013 682 V HN 1.027 nan 8.190 nan 0.000 0.467 683 E N 5.960 126.205 120.200 0.075 0.000 2.491 683 E HA -0.003 4.350 4.350 0.004 0.000 0.250 683 E C 0.175 176.806 176.600 0.053 0.000 1.061 683 E CA 0.137 56.565 56.400 0.047 0.000 0.942 683 E CB 0.099 29.818 29.700 0.031 0.000 0.957 683 E HN 0.744 nan 8.360 nan 0.000 0.480 684 E N 2.800 123.038 120.200 0.063 0.000 4.943 684 E HA -0.058 4.295 4.350 0.004 0.000 0.196 684 E C -2.709 173.931 176.600 0.066 0.000 1.177 684 E CA -0.086 56.351 56.400 0.061 0.000 1.160 684 E CB -0.950 28.776 29.700 0.043 0.000 1.030 684 E HN 0.518 nan 8.360 nan 0.000 0.391 685 P HA 0.141 nan 4.420 nan 0.000 0.271 685 P C -0.673 176.643 177.300 0.027 0.000 1.216 685 P CA -0.085 63.050 63.100 0.059 0.000 0.776 685 P CB 0.577 32.316 31.700 0.064 0.000 0.881 686 E N 1.492 121.700 120.200 0.014 0.000 2.328 686 E HA 0.147 4.500 4.350 0.004 0.000 0.265 686 E C -0.534 176.059 176.600 -0.011 0.000 1.057 686 E CA 0.369 56.773 56.400 0.005 0.000 0.916 686 E CB -0.201 29.503 29.700 0.006 0.000 0.993 686 E HN 0.325 nan 8.360 nan 0.000 0.446 687 c N 4.692 123.288 118.600 -0.007 0.000 2.719 687 c HA 0.545 5.118 4.570 0.004 0.000 0.327 687 c C -2.106 171.977 174.090 -0.011 0.000 1.238 687 c CA -1.607 54.713 56.329 -0.016 0.000 1.727 687 c CB 1.139 43.641 42.510 -0.013 0.000 2.256 687 c HN 0.694 nan 8.230 nan 0.000 0.489 688 P HA 0.144 nan 4.420 nan 0.000 0.265 688 P C -0.728 176.568 177.300 -0.006 0.000 1.222 688 P CA 0.456 63.549 63.100 -0.010 0.000 0.767 688 P CB 0.257 31.948 31.700 -0.014 0.000 0.801 689 K N 1.717 122.115 120.400 -0.003 0.000 2.118 689 K HA 0.692 5.015 4.320 0.004 0.000 0.264 689 K C 0.616 177.215 176.600 -0.001 0.000 1.000 689 K CA -0.420 55.867 56.287 -0.001 0.000 0.929 689 K CB 1.524 34.025 32.500 0.001 0.000 1.021 689 K HN 0.691 nan 8.250 nan 0.000 0.463 690 G N 0.000 108.800 108.800 -0.000 0.000 5.446 690 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 690 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 690 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 690 G HN 0.000 nan 8.290 nan 0.000 0.925