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 1zvm_1_B DATA FIRST_RESID 46 DATA SEQUENCE WRQQWSGPGT TKRFPETVLA RcVKYTEIHP EMRHVDcQSV WDAFKGAFIS DATA SEQUENCE KHPcDITEED YQPLMKLGTQ TVPcNKILLW SRIKDLAHQF TQVQRDMFTL DATA SEQUENCE EDTLLGYLAD DLTWcGEFAT SKINYQScPD WRKDcSNNPV SVFWKTVSRR DATA SEQUENCE FAEAAcDVVH VMLDGSRSKI FDKDSTFGSV EVHNLQPEKV QTLEAWVIHG DATA SEQUENCE GREDSRDLcQ DPTIKELESI ISKRNIQFSc KNIYRPDKFL QcVKNPEDSS DATA SEQUENCE cT 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 46 W HA 0.000 nan 4.660 nan 0.000 0.303 46 W C 0.000 176.482 176.519 -0.062 0.000 1.175 46 W CA 0.000 57.324 57.345 -0.036 0.000 1.226 46 W CB 0.000 29.443 29.460 -0.028 0.000 1.126 47 R N 2.995 122.981 120.500 -0.856 0.000 2.491 47 R HA 0.179 4.519 4.340 0.000 0.000 0.283 47 R C 0.702 176.739 176.300 -0.439 0.000 1.072 47 R CA 0.961 56.589 56.100 -0.788 0.000 1.048 47 R CB 0.941 30.479 30.300 -1.271 0.000 0.983 47 R HN 0.238 nan 8.270 nan 0.000 0.450 48 Q N 1.735 121.360 119.800 -0.292 0.000 2.288 48 Q HA 0.132 4.473 4.340 0.000 0.000 0.256 48 Q C -0.295 175.543 176.000 -0.269 0.000 0.835 48 Q CA 0.249 55.919 55.803 -0.223 0.000 0.958 48 Q CB 1.320 30.002 28.738 -0.094 0.000 1.125 48 Q HN 0.606 nan 8.270 nan 0.000 0.513 49 Q N -1.189 118.424 119.800 -0.312 0.000 2.462 49 Q HA 0.349 4.689 4.340 0.000 0.000 0.285 49 Q C -1.519 174.287 176.000 -0.323 0.000 1.035 49 Q CA -0.685 54.953 55.803 -0.276 0.000 0.799 49 Q CB 1.772 30.462 28.738 -0.081 0.000 1.452 49 Q HN 0.052 nan 8.270 nan 0.000 0.404 50 W N -0.301 120.985 121.300 -0.024 0.000 2.260 50 W HA 0.288 4.948 4.660 0.000 0.000 0.366 50 W C 0.997 177.515 176.519 -0.001 0.000 1.315 50 W CA -0.430 56.899 57.345 -0.026 0.000 1.458 50 W CB 1.042 30.475 29.460 -0.046 0.000 1.255 50 W HN 0.594 nan 8.180 nan 0.000 0.671 51 S N -0.021 115.865 115.700 0.311 0.000 2.503 51 S HA 0.160 4.630 4.470 0.000 0.000 0.217 51 S C 0.544 175.221 174.600 0.129 0.000 0.999 51 S CA 0.015 58.319 58.200 0.174 0.000 0.914 51 S CB 0.073 63.362 63.200 0.149 0.000 0.782 51 S HN 0.535 nan 8.310 nan 0.000 0.520 52 G N 2.121 110.998 108.800 0.127 0.000 2.461 52 G HA2 0.568 4.528 3.960 0.000 0.000 0.329 52 G HA3 0.568 4.528 3.960 0.000 0.000 0.329 52 G C -3.148 171.786 174.900 0.056 0.000 1.170 52 G CA -1.834 43.301 45.100 0.059 0.000 0.935 52 G HN 0.003 nan 8.290 nan 0.000 0.492 53 P HA 0.184 nan 4.420 nan 0.000 0.269 53 P C 0.702 178.009 177.300 0.011 0.000 1.217 53 P CA 0.126 63.244 63.100 0.030 0.000 0.783 53 P CB 0.701 32.413 31.700 0.021 0.000 0.898 54 G N 0.655 109.479 108.800 0.040 0.000 2.616 54 G HA2 0.247 4.207 3.960 0.000 0.000 0.268 54 G HA3 0.247 4.207 3.960 0.000 0.000 0.268 54 G C -0.455 174.426 174.900 -0.033 0.000 1.213 54 G CA -0.303 44.811 45.100 0.024 0.000 0.926 54 G HN 0.390 nan 8.290 nan 0.000 0.523 55 T N 1.058 115.528 114.554 -0.140 0.000 2.939 55 T HA 0.126 4.476 4.350 0.000 0.000 0.312 55 T C 0.958 175.657 174.700 -0.002 0.000 1.064 55 T CA 0.434 62.393 62.100 -0.236 0.000 1.136 55 T CB 0.154 68.714 68.868 -0.514 0.000 1.035 55 T HN 0.508 nan 8.240 nan 0.000 0.538 56 T N 3.920 118.508 114.554 0.056 0.000 2.934 56 T HA 0.055 4.405 4.350 0.000 0.000 0.306 56 T C 0.608 175.532 174.700 0.373 0.000 1.042 56 T CA -0.038 62.194 62.100 0.220 0.000 1.145 56 T CB 0.290 69.330 68.868 0.287 0.000 0.982 56 T HN 0.463 nan 8.240 nan 0.000 0.544 57 K N 2.427 123.010 120.400 0.305 0.000 2.412 57 K HA 0.068 4.388 4.320 0.000 0.000 0.281 57 K C 0.389 177.114 176.600 0.209 0.000 1.027 57 K CA -0.361 56.082 56.287 0.261 0.000 0.989 57 K CB 0.267 32.833 32.500 0.110 0.000 0.935 57 K HN 0.454 nan 8.250 nan 0.000 0.475 58 R N 2.445 123.057 120.500 0.187 0.000 3.774 58 R HA -0.215 4.125 4.340 0.000 0.000 0.320 58 R C 0.577 176.937 176.300 0.100 0.000 1.175 58 R CA 0.901 57.052 56.100 0.085 0.000 0.849 58 R CB -2.880 27.430 30.300 0.017 0.000 1.365 58 R HN 0.817 nan 8.270 nan 0.000 0.502 59 F N 3.044 123.054 119.950 0.100 0.000 2.065 59 F HA -0.078 4.449 4.527 0.000 0.000 0.298 59 F C -0.422 175.277 175.800 -0.168 0.000 1.112 59 F CA 2.181 60.194 58.000 0.022 0.000 1.212 59 F CB -0.888 38.175 39.000 0.105 0.000 0.975 59 F HN 0.061 nan 8.300 nan 0.000 0.476 60 P HA -0.192 nan 4.420 nan 0.000 0.215 60 P C 1.109 177.869 177.300 -0.900 0.000 1.153 60 P CA 1.994 64.390 63.100 -1.174 0.000 0.853 60 P CB -0.116 31.028 31.700 -0.927 0.000 0.788 61 E N -0.705 119.205 120.200 -0.483 0.000 2.150 61 E HA -0.077 4.273 4.350 0.000 0.000 0.193 61 E C 2.112 178.538 176.600 -0.290 0.000 0.985 61 E CA 1.413 57.609 56.400 -0.339 0.000 0.814 61 E CB -1.021 28.561 29.700 -0.197 0.000 0.752 61 E HN 0.240 nan 8.360 nan 0.000 0.466 62 T N -0.072 114.306 114.554 -0.294 0.000 2.812 62 T HA -0.076 4.274 4.350 0.000 0.000 0.264 62 T C 1.978 176.510 174.700 -0.279 0.000 1.042 62 T CA 0.899 62.864 62.100 -0.225 0.000 1.140 62 T CB -0.148 68.631 68.868 -0.147 0.000 0.870 62 T HN -0.029 nan 8.240 nan 0.000 0.445 63 V N 1.566 121.201 119.914 -0.466 0.000 2.295 63 V HA -0.107 4.013 4.120 0.000 0.000 0.246 63 V C 2.401 178.389 176.094 -0.177 0.000 1.049 63 V CA 1.328 63.411 62.300 -0.361 0.000 1.024 63 V CB -0.657 30.866 31.823 -0.499 0.000 0.648 63 V HN 0.306 nan 8.190 nan 0.000 0.447 64 L N 0.804 121.878 121.223 -0.249 0.000 1.989 64 L HA -0.121 4.219 4.340 0.000 0.000 0.211 64 L C 2.496 179.327 176.870 -0.066 0.000 1.071 64 L CA 2.457 57.215 54.840 -0.136 0.000 0.749 64 L CB -1.018 40.902 42.059 -0.231 0.000 0.890 64 L HN 0.239 nan 8.230 nan 0.000 0.431 65 A N -0.558 122.205 122.820 -0.094 0.000 1.908 65 A HA -0.258 4.062 4.320 0.000 0.000 0.218 65 A C 2.425 180.039 177.584 0.050 0.000 1.181 65 A CA 2.044 54.063 52.037 -0.029 0.000 0.627 65 A CB -0.586 18.385 19.000 -0.048 0.000 0.818 65 A HN 0.519 nan 8.150 nan 0.000 0.445 66 R N -1.375 119.151 120.500 0.042 0.000 2.073 66 R HA -0.146 4.194 4.340 0.000 0.000 0.234 66 R C 2.396 178.890 176.300 0.322 0.000 1.134 66 R CA 1.422 57.634 56.100 0.185 0.000 0.952 66 R CB -0.938 29.341 30.300 -0.035 0.000 0.850 66 R HN 0.672 nan 8.270 nan 0.000 0.433 67 c N 0.526 119.236 118.600 0.183 0.000 2.413 67 c HA -0.067 4.503 4.570 0.000 0.000 0.277 67 c C 2.578 176.781 174.090 0.189 0.000 1.265 67 c CA 0.659 57.100 56.329 0.187 0.000 1.752 67 c CB -0.715 41.863 42.510 0.115 0.000 1.998 67 c HN 0.283 nan 8.230 nan 0.000 0.489 68 V N 0.951 120.945 119.914 0.134 0.000 2.307 68 V HA -0.142 3.978 4.120 0.000 0.000 0.245 68 V C 2.789 178.958 176.094 0.125 0.000 1.045 68 V CA 1.838 64.200 62.300 0.103 0.000 1.024 68 V CB -0.690 31.168 31.823 0.058 0.000 0.651 68 V HN 0.450 nan 8.190 nan 0.000 0.449 69 K N -0.858 119.641 120.400 0.165 0.000 2.097 69 K HA -0.174 4.146 4.320 0.000 0.000 0.206 69 K C 2.092 178.767 176.600 0.125 0.000 1.049 69 K CA 1.644 58.021 56.287 0.149 0.000 0.933 69 K CB -0.430 32.198 32.500 0.213 0.000 0.717 69 K HN 0.606 nan 8.250 nan 0.000 0.442 70 Y N 1.629 121.973 120.300 0.073 0.000 2.133 70 Y HA -0.227 4.323 4.550 0.000 0.000 0.287 70 Y C 2.418 178.381 175.900 0.106 0.000 1.134 70 Y CA 2.468 60.569 58.100 0.001 0.000 1.133 70 Y CB -0.457 37.984 38.460 -0.032 0.000 0.987 70 Y HN 0.206 nan 8.280 nan 0.000 0.502 71 T N -1.470 113.244 114.554 0.266 0.000 3.007 71 T HA -0.193 4.157 4.350 0.000 0.000 0.270 71 T C 1.414 176.156 174.700 0.071 0.000 1.107 71 T CA 1.337 63.539 62.100 0.170 0.000 1.118 71 T CB -0.530 68.418 68.868 0.132 0.000 0.889 71 T HN 0.748 nan 8.240 nan 0.000 0.506 72 E N 0.990 121.212 120.200 0.037 0.000 2.086 72 E HA 0.049 4.399 4.350 0.000 0.000 0.190 72 E C 2.134 178.693 176.600 -0.069 0.000 0.975 72 E CA 0.355 56.752 56.400 -0.004 0.000 0.813 72 E CB -0.487 29.214 29.700 0.001 0.000 0.768 72 E HN 0.538 nan 8.360 nan 0.000 0.457 73 I N 0.496 120.983 120.570 -0.139 0.000 2.439 73 I HA -0.101 4.069 4.170 0.000 0.000 0.251 73 I C 0.408 176.248 176.117 -0.461 0.000 1.139 73 I CA 0.686 61.804 61.300 -0.304 0.000 1.438 73 I CB -0.161 37.595 38.000 -0.407 0.000 1.085 73 I HN 0.119 nan 8.210 nan 0.000 0.427 74 H N 0.569 119.485 119.070 -0.256 0.000 2.661 74 H HA 0.203 4.759 4.556 0.000 0.000 0.290 74 H C -1.865 173.432 175.328 -0.052 0.000 1.082 74 H CA -1.837 54.101 56.048 -0.183 0.000 1.234 74 H CB 0.664 30.246 29.762 -0.300 0.000 1.387 74 H HN -0.120 nan 8.280 nan 0.000 0.476 75 P HA -0.204 nan 4.420 nan 0.000 0.218 75 P C 1.155 178.525 177.300 0.118 0.000 1.146 75 P CA 1.059 64.197 63.100 0.064 0.000 0.813 75 P CB 0.486 32.205 31.700 0.032 0.000 0.778 76 E N -0.674 119.615 120.200 0.147 0.000 2.085 76 E HA -0.140 4.210 4.350 0.000 0.000 0.194 76 E C 1.281 178.039 176.600 0.264 0.000 0.994 76 E CA 1.204 57.706 56.400 0.170 0.000 0.801 76 E CB -0.606 29.198 29.700 0.174 0.000 0.743 76 E HN 0.347 nan 8.360 nan 0.000 0.453 77 M N 0.587 120.347 119.600 0.267 0.000 2.551 77 M HA 0.159 4.639 4.480 0.000 0.000 0.252 77 M C 1.147 177.514 176.300 0.112 0.000 1.219 77 M CA 0.063 55.509 55.300 0.243 0.000 0.978 77 M CB -0.024 32.703 32.600 0.211 0.000 1.533 77 M HN -0.090 nan 8.290 nan 0.000 0.474 78 R N 0.720 121.336 120.500 0.193 0.000 2.193 78 R HA -0.113 4.227 4.340 0.000 0.000 0.229 78 R C 1.766 178.124 176.300 0.097 0.000 1.110 78 R CA 1.071 57.242 56.100 0.118 0.000 0.988 78 R CB -0.731 29.636 30.300 0.113 0.000 0.871 78 R HN 0.631 nan 8.270 nan 0.000 0.458 79 H N -0.837 118.268 119.070 0.058 0.000 2.555 79 H HA 0.110 4.666 4.556 0.000 0.000 0.269 79 H C 0.246 175.606 175.328 0.053 0.000 0.988 79 H CA -0.048 56.030 56.048 0.049 0.000 1.178 79 H CB -0.452 29.336 29.762 0.043 0.000 1.373 79 H HN -0.204 nan 8.280 nan 0.000 0.588 80 V N 2.764 122.376 119.914 -0.504 0.000 2.508 80 V HA -0.024 4.096 4.120 0.000 0.000 0.281 80 V C 0.078 176.117 176.094 -0.092 0.000 1.041 80 V CA -0.271 61.837 62.300 -0.320 0.000 1.016 80 V CB 1.126 32.774 31.823 -0.291 0.000 0.984 80 V HN 0.281 nan 8.190 nan 0.000 0.478 81 D N 3.668 124.045 120.400 -0.039 0.000 2.441 81 D HA 0.181 4.821 4.640 0.000 0.000 0.221 81 D C 0.982 177.299 176.300 0.028 0.000 1.156 81 D CA -0.200 53.804 54.000 0.008 0.000 0.896 81 D CB 0.731 41.545 40.800 0.023 0.000 1.028 81 D HN 0.541 nan 8.370 nan 0.000 0.509 82 c N 2.743 121.366 118.600 0.038 0.000 2.403 82 c HA -0.169 4.401 4.570 0.000 0.000 0.277 82 c C 2.374 176.526 174.090 0.103 0.000 1.248 82 c CA 0.834 57.203 56.329 0.067 0.000 1.762 82 c CB -0.786 41.762 42.510 0.062 0.000 2.014 82 c HN 0.735 nan 8.230 nan 0.000 0.486 83 Q N 1.188 121.042 119.800 0.089 0.000 2.170 83 Q HA -0.121 4.219 4.340 0.000 0.000 0.203 83 Q C 2.135 178.222 176.000 0.146 0.000 0.976 83 Q CA 2.122 58.001 55.803 0.127 0.000 0.858 83 Q CB -0.412 28.377 28.738 0.086 0.000 0.907 83 Q HN 0.606 nan 8.270 nan 0.000 0.433 84 S N -1.071 114.684 115.700 0.092 0.000 2.428 84 S HA -0.048 4.423 4.470 0.000 0.000 0.230 84 S C 1.775 176.416 174.600 0.067 0.000 1.014 84 S CA 0.922 59.162 58.200 0.066 0.000 0.957 84 S CB -0.111 63.114 63.200 0.042 0.000 0.784 84 S HN 0.265 nan 8.310 nan 0.000 0.499 85 V N 1.211 121.182 119.914 0.095 0.000 2.358 85 V HA -0.140 3.980 4.120 0.000 0.000 0.246 85 V C 1.927 178.123 176.094 0.170 0.000 1.047 85 V CA 1.373 63.738 62.300 0.109 0.000 1.035 85 V CB -0.594 31.295 31.823 0.110 0.000 0.658 85 V HN 0.744 nan 8.190 nan 0.000 0.452 86 W N 1.355 122.683 121.300 0.046 0.000 2.358 86 W HA -0.194 4.466 4.660 0.000 0.000 0.303 86 W C 1.970 178.520 176.519 0.052 0.000 1.208 86 W CA 1.880 59.238 57.345 0.020 0.000 1.274 86 W CB -0.216 29.209 29.460 -0.058 0.000 1.138 86 W HN 0.350 nan 8.180 nan 0.000 0.515 87 D N 0.817 121.102 120.400 -0.192 0.000 2.117 87 D HA -0.152 4.488 4.640 0.000 0.000 0.197 87 D C 2.377 178.534 176.300 -0.238 0.000 0.987 87 D CA 2.029 55.864 54.000 -0.274 0.000 0.829 87 D CB -0.813 39.947 40.800 -0.066 0.000 0.961 87 D HN 0.213 nan 8.370 nan 0.000 0.460 88 A N 0.214 122.972 122.820 -0.104 0.000 1.930 88 A HA -0.117 4.203 4.320 0.000 0.000 0.217 88 A C 2.149 179.727 177.584 -0.011 0.000 1.175 88 A CA 0.736 52.743 52.037 -0.051 0.000 0.627 88 A CB -0.961 18.037 19.000 -0.003 0.000 0.815 88 A HN 0.263 nan 8.150 nan 0.000 0.443 89 F N 0.239 120.069 119.950 -0.201 0.000 2.060 89 F HA -0.173 4.354 4.527 0.000 0.000 0.295 89 F C 2.459 178.124 175.800 -0.224 0.000 1.120 89 F CA 1.832 59.748 58.000 -0.139 0.000 1.205 89 F CB -0.040 38.832 39.000 -0.215 0.000 0.986 89 F HN 0.180 nan 8.300 nan 0.000 0.470 90 K N 0.311 120.416 120.400 -0.492 0.000 2.044 90 K HA -0.191 4.129 4.320 0.000 0.000 0.210 90 K C 2.117 178.344 176.600 -0.621 0.000 1.049 90 K CA 1.604 57.391 56.287 -0.834 0.000 0.927 90 K CB -0.824 30.946 32.500 -1.217 0.000 0.713 90 K HN 0.395 nan 8.250 nan 0.000 0.443 91 G N 0.048 108.620 108.800 -0.379 0.000 2.479 91 G HA2 -0.242 3.718 3.960 0.000 0.000 0.220 91 G HA3 -0.242 3.718 3.960 0.000 0.000 0.220 91 G C 1.442 176.220 174.900 -0.202 0.000 1.115 91 G CA 0.888 45.832 45.100 -0.261 0.000 0.757 91 G HN 0.456 nan 8.290 nan 0.000 0.560 92 A N 0.386 123.123 122.820 -0.139 0.000 2.014 92 A HA 0.248 4.569 4.320 0.000 0.000 0.218 92 A C 1.908 179.445 177.584 -0.079 0.000 1.163 92 A CA 1.535 53.454 52.037 -0.196 0.000 0.652 92 A CB -0.293 18.433 19.000 -0.457 0.000 0.808 92 A HN 0.865 nan 8.150 nan 0.000 0.449 93 F N -1.213 118.681 119.950 -0.092 0.000 2.876 93 F HA 0.415 4.943 4.527 0.000 0.000 0.344 93 F C 0.349 176.157 175.800 0.014 0.000 1.029 93 F CA -1.201 56.794 58.000 -0.008 0.000 1.154 93 F CB -0.279 38.801 39.000 0.132 0.000 1.040 93 F HN 0.040 nan 8.300 nan 0.000 0.576 94 I N 0.297 120.433 120.570 -0.724 0.000 2.836 94 I HA 0.292 4.463 4.170 0.000 0.000 0.285 94 I C 1.064 177.090 176.117 -0.150 0.000 1.174 94 I CA 0.027 61.070 61.300 -0.428 0.000 1.405 94 I CB 0.346 38.085 38.000 -0.436 0.000 1.385 94 I HN 0.279 nan 8.210 nan 0.000 0.594 95 S N 1.197 116.862 115.700 -0.058 0.000 3.358 95 S HA -0.215 4.255 4.470 0.000 0.000 0.309 95 S C -0.033 174.616 174.600 0.081 0.000 1.247 95 S CA 1.190 59.391 58.200 0.002 0.000 0.961 95 S CB -1.564 61.619 63.200 -0.028 0.000 1.074 95 S HN 0.807 nan 8.310 nan 0.000 0.625 96 K N 0.697 121.164 120.400 0.111 0.000 2.318 96 K HA 0.348 4.668 4.320 0.000 0.000 0.249 96 K C -0.171 176.578 176.600 0.250 0.000 0.942 96 K CA -0.857 55.534 56.287 0.173 0.000 0.808 96 K CB 1.060 33.623 32.500 0.105 0.000 1.189 96 K HN 0.274 nan 8.250 nan 0.000 0.428 97 H N 4.978 124.160 119.070 0.187 0.000 2.975 97 H HA 0.033 4.589 4.556 0.000 0.000 0.303 97 H C -1.719 173.659 175.328 0.084 0.000 1.023 97 H CA -1.155 54.984 56.048 0.151 0.000 1.473 97 H CB 1.068 30.802 29.762 -0.045 0.000 1.498 97 H HN 0.332 nan 8.280 nan 0.000 0.549 98 P HA -0.055 nan 4.420 nan 0.000 0.250 98 P C 0.392 177.533 177.300 -0.265 0.000 1.239 98 P CA 0.525 63.481 63.100 -0.239 0.000 0.756 98 P CB -0.250 31.208 31.700 -0.403 0.000 1.013 99 c N -1.214 117.380 118.600 -0.010 0.000 3.525 99 c HA 0.256 4.826 4.570 0.000 0.000 0.289 99 c C 0.852 175.018 174.090 0.126 0.000 1.496 99 c CA -0.154 56.214 56.329 0.065 0.000 1.804 99 c CB -0.257 42.363 42.510 0.184 0.000 2.708 99 c HN 0.169 nan 8.230 nan 0.000 0.642 100 D N 1.039 121.531 120.400 0.153 0.000 2.696 100 D HA 0.241 4.881 4.640 0.000 0.000 0.269 100 D C 0.049 176.390 176.300 0.069 0.000 1.319 100 D CA 0.071 54.121 54.000 0.084 0.000 0.826 100 D CB 0.425 41.260 40.800 0.059 0.000 1.086 100 D HN 0.240 nan 8.370 nan 0.000 0.481 101 I N 1.851 122.464 120.570 0.072 0.000 2.474 101 I HA 0.141 4.311 4.170 0.000 0.000 0.287 101 I C 1.361 177.527 176.117 0.081 0.000 1.048 101 I CA -0.080 61.265 61.300 0.074 0.000 1.383 101 I CB 0.915 38.981 38.000 0.110 0.000 1.412 101 I HN -0.075 nan 8.210 nan 0.000 0.531 102 T N 1.240 115.833 114.554 0.065 0.000 2.926 102 T HA 0.433 4.783 4.350 0.000 0.000 0.289 102 T C 0.734 175.501 174.700 0.112 0.000 1.054 102 T CA -0.699 61.445 62.100 0.073 0.000 1.015 102 T CB 1.978 70.870 68.868 0.041 0.000 1.167 102 T HN 0.562 nan 8.240 nan 0.000 0.526 103 E N -0.158 120.108 120.200 0.110 0.000 2.208 103 E HA -0.105 4.245 4.350 0.000 0.000 0.193 103 E C 1.864 178.529 176.600 0.109 0.000 0.988 103 E CA 0.421 56.904 56.400 0.138 0.000 0.828 103 E CB 0.085 29.834 29.700 0.081 0.000 0.763 103 E HN 0.575 nan 8.360 nan 0.000 0.478 104 E N 1.344 121.578 120.200 0.057 0.000 2.058 104 E HA -0.207 4.143 4.350 0.000 0.000 0.194 104 E C 1.627 178.234 176.600 0.011 0.000 0.997 104 E CA 1.018 57.436 56.400 0.030 0.000 0.801 104 E CB -0.183 29.526 29.700 0.014 0.000 0.746 104 E HN 0.269 nan 8.360 nan 0.000 0.450 105 D N -0.471 119.911 120.400 -0.030 0.000 2.203 105 D HA -0.201 4.439 4.640 0.000 0.000 0.199 105 D C 1.493 177.687 176.300 -0.176 0.000 0.997 105 D CA 1.109 55.028 54.000 -0.135 0.000 0.863 105 D CB -0.311 40.348 40.800 -0.236 0.000 0.928 105 D HN 0.396 nan 8.370 nan 0.000 0.458 106 Y N 0.382 120.703 120.300 0.034 0.000 2.466 106 Y HA 0.035 4.585 4.550 0.000 0.000 0.272 106 Y C 2.378 178.256 175.900 -0.037 0.000 1.169 106 Y CA -0.303 57.798 58.100 0.001 0.000 1.285 106 Y CB 0.303 38.761 38.460 -0.004 0.000 1.078 106 Y HN -0.147 nan 8.280 nan 0.000 0.523 107 Q N 1.439 121.295 119.800 0.093 0.000 2.045 107 Q HA -0.188 4.152 4.340 0.000 0.000 0.206 107 Q C -0.880 175.137 176.000 0.029 0.000 0.991 107 Q CA 2.036 57.866 55.803 0.045 0.000 0.851 107 Q CB -1.226 27.527 28.738 0.025 0.000 0.911 107 Q HN 0.307 nan 8.270 nan 0.000 0.418 108 P HA -0.159 nan 4.420 nan 0.000 0.215 108 P C 1.554 178.863 177.300 0.014 0.000 1.153 108 P CA 0.975 64.082 63.100 0.012 0.000 0.853 108 P CB -0.252 31.447 31.700 -0.002 0.000 0.788 109 L N -1.608 119.631 121.223 0.028 0.000 2.017 109 L HA -0.145 4.196 4.340 0.000 0.000 0.208 109 L C 2.102 178.959 176.870 -0.022 0.000 1.073 109 L CA 2.113 56.955 54.840 0.002 0.000 0.745 109 L CB -1.269 40.791 42.059 0.002 0.000 0.894 109 L HN -0.116 nan 8.230 nan 0.000 0.432 110 M N -0.346 119.244 119.600 -0.017 0.000 2.108 110 M HA -0.233 4.247 4.480 0.000 0.000 0.261 110 M C 2.251 178.542 176.300 -0.015 0.000 1.066 110 M CA 1.638 56.913 55.300 -0.042 0.000 1.107 110 M CB -1.392 31.183 32.600 -0.041 0.000 1.356 110 M HN 0.339 nan 8.290 nan 0.000 0.406 111 K N 0.679 121.080 120.400 0.002 0.000 2.009 111 K HA -0.153 4.167 4.320 0.000 0.000 0.210 111 K C 1.980 178.596 176.600 0.025 0.000 1.049 111 K CA 1.369 57.664 56.287 0.014 0.000 0.929 111 K CB -0.230 32.280 32.500 0.017 0.000 0.714 111 K HN 0.298 nan 8.250 nan 0.000 0.440 112 L N -0.154 121.081 121.223 0.019 0.000 2.275 112 L HA -0.077 4.263 4.340 0.000 0.000 0.215 112 L C 2.118 178.998 176.870 0.018 0.000 1.119 112 L CA 1.071 55.926 54.840 0.024 0.000 0.790 112 L CB -0.285 41.784 42.059 0.015 0.000 0.919 112 L HN 0.395 nan 8.230 nan 0.000 0.443 113 G N -1.050 107.751 108.800 0.001 0.000 3.284 113 G HA2 0.010 3.970 3.960 0.000 0.000 0.236 113 G HA3 0.010 3.970 3.960 0.000 0.000 0.236 113 G C 0.484 175.392 174.900 0.013 0.000 1.158 113 G CA -0.202 44.892 45.100 -0.011 0.000 0.774 113 G HN 0.150 nan 8.290 nan 0.000 0.545 114 T N 0.951 115.529 114.554 0.040 0.000 2.866 114 T HA 0.182 4.532 4.350 0.000 0.000 0.293 114 T C -0.084 174.663 174.700 0.078 0.000 1.005 114 T CA 0.730 62.860 62.100 0.051 0.000 1.162 114 T CB 0.920 69.822 68.868 0.058 0.000 0.968 114 T HN 0.420 nan 8.240 nan 0.000 0.530 115 Q N 1.863 121.697 119.800 0.057 0.000 2.315 115 Q HA 0.364 4.705 4.340 0.000 0.000 0.273 115 Q C -1.324 174.696 176.000 0.033 0.000 1.053 115 Q CA -0.660 55.183 55.803 0.066 0.000 0.817 115 Q CB 1.788 30.566 28.738 0.066 0.000 1.326 115 Q HN 0.585 nan 8.270 nan 0.000 0.423 116 T N 2.423 116.988 114.554 0.018 0.000 2.767 116 T HA 0.524 4.874 4.350 0.000 0.000 0.288 116 T C -0.712 173.944 174.700 -0.073 0.000 0.963 116 T CA -0.324 61.765 62.100 -0.018 0.000 1.019 116 T CB 1.034 69.895 68.868 -0.012 0.000 0.923 116 T HN 0.337 nan 8.240 nan 0.000 0.468 117 V N 5.286 125.124 119.914 -0.127 0.000 2.823 117 V HA 0.401 4.521 4.120 0.000 0.000 0.312 117 V C -2.284 173.686 176.094 -0.207 0.000 1.072 117 V CA -2.426 59.697 62.300 -0.295 0.000 0.937 117 V CB 1.894 33.488 31.823 -0.381 0.000 1.013 117 V HN 0.663 nan 8.190 nan 0.000 0.430 118 P HA 0.039 nan 4.420 nan 0.000 0.257 118 P C 1.005 178.267 177.300 -0.064 0.000 1.227 118 P CA -0.041 63.020 63.100 -0.066 0.000 0.981 118 P CB -0.191 31.522 31.700 0.021 0.000 1.044 119 c N 1.486 120.044 118.600 -0.070 0.000 2.400 119 c HA -0.117 4.453 4.570 0.000 0.000 0.291 119 c C 1.533 175.591 174.090 -0.053 0.000 1.372 119 c CA 0.721 56.998 56.329 -0.088 0.000 1.800 119 c CB -1.515 40.948 42.510 -0.078 0.000 1.869 119 c HN 0.533 nan 8.230 nan 0.000 0.533 120 N N -0.264 118.434 118.700 -0.003 0.000 2.230 120 N HA 0.079 4.820 4.740 0.000 0.000 0.202 120 N C 0.529 176.097 175.510 0.097 0.000 1.119 120 N CA 0.123 53.194 53.050 0.035 0.000 0.851 120 N CB -0.171 38.341 38.487 0.042 0.000 0.990 120 N HN 0.414 nan 8.380 nan 0.000 0.497 121 K N 0.674 121.142 120.400 0.114 0.000 2.646 121 K HA 0.370 4.690 4.320 0.000 0.000 0.206 121 K C -0.451 176.303 176.600 0.257 0.000 1.069 121 K CA -0.318 56.096 56.287 0.210 0.000 1.067 121 K CB 0.407 33.063 32.500 0.259 0.000 0.807 121 K HN 0.081 nan 8.250 nan 0.000 0.482 122 I N 1.759 122.424 120.570 0.158 0.000 2.474 122 I HA 0.126 4.296 4.170 0.000 0.000 0.287 122 I C -0.221 176.019 176.117 0.205 0.000 1.048 122 I CA -0.611 60.781 61.300 0.155 0.000 1.383 122 I CB 0.913 38.842 38.000 -0.118 0.000 1.412 122 I HN 0.030 nan 8.210 nan 0.000 0.531 123 L N 8.084 129.487 121.223 0.300 0.000 2.388 123 L HA 0.457 4.797 4.340 0.000 0.000 0.267 123 L C -0.706 176.341 176.870 0.295 0.000 0.995 123 L CA -0.399 54.560 54.840 0.197 0.000 0.864 123 L CB 1.082 43.264 42.059 0.204 0.000 1.216 123 L HN 0.457 nan 8.230 nan 0.000 0.430 124 L N 4.977 126.300 121.223 0.167 0.000 2.439 124 L HA 0.544 4.884 4.340 0.000 0.000 0.259 124 L C -0.324 176.599 176.870 0.088 0.000 1.129 124 L CA -0.504 54.433 54.840 0.161 0.000 0.803 124 L CB 1.237 43.351 42.059 0.091 0.000 1.161 124 L HN 0.618 nan 8.230 nan 0.000 0.462 125 W N 0.034 121.256 121.300 -0.129 0.000 3.137 125 W HA 0.583 5.243 4.660 0.000 0.000 0.324 125 W C -1.681 174.707 176.519 -0.218 0.000 1.253 125 W CA -0.938 56.279 57.345 -0.212 0.000 1.183 125 W CB 1.444 30.836 29.460 -0.114 0.000 1.424 125 W HN 0.395 nan 8.180 nan 0.000 0.566 126 S N 1.545 117.237 115.700 -0.012 0.000 2.736 126 S HA 0.480 4.950 4.470 0.000 0.000 0.285 126 S C -0.101 174.581 174.600 0.136 0.000 1.163 126 S CA -0.502 57.634 58.200 -0.106 0.000 1.025 126 S CB 0.514 63.627 63.200 -0.145 0.000 1.030 126 S HN 0.603 nan 8.310 nan 0.000 0.486 127 R N 2.129 122.759 120.500 0.217 0.000 3.405 127 R HA -0.169 4.171 4.340 0.000 0.000 0.258 127 R C -0.039 176.363 176.300 0.170 0.000 1.030 127 R CA 1.272 57.495 56.100 0.205 0.000 0.691 127 R CB -1.953 28.376 30.300 0.049 0.000 1.093 127 R HN 0.666 nan 8.270 nan 0.000 0.448 128 I N -1.467 119.240 120.570 0.229 0.000 2.727 128 I HA 0.062 4.232 4.170 0.000 0.000 0.324 128 I C 1.126 177.032 176.117 -0.353 0.000 1.479 128 I CA -0.415 60.870 61.300 -0.026 0.000 0.802 128 I CB 0.097 38.109 38.000 0.020 0.000 1.934 128 I HN 0.172 nan 8.210 nan 0.000 0.587 129 K N 0.676 120.605 120.400 -0.785 0.000 2.032 129 K HA -0.204 4.116 4.320 0.000 0.000 0.209 129 K C 1.174 177.231 176.600 -0.905 0.000 1.048 129 K CA 2.464 57.841 56.287 -1.518 0.000 0.927 129 K CB 0.143 31.748 32.500 -1.490 0.000 0.712 129 K HN 0.450 nan 8.250 nan 0.000 0.441 130 D N 0.690 120.802 120.400 -0.480 0.000 2.116 130 D HA -0.202 4.438 4.640 0.000 0.000 0.193 130 D C 1.754 177.973 176.300 -0.135 0.000 0.998 130 D CA 1.037 54.892 54.000 -0.241 0.000 0.836 130 D CB -0.223 40.500 40.800 -0.128 0.000 0.951 130 D HN 0.171 nan 8.370 nan 0.000 0.449 131 L N -0.007 121.148 121.223 -0.112 0.000 2.291 131 L HA 0.107 4.447 4.340 0.000 0.000 0.214 131 L C 1.880 178.792 176.870 0.071 0.000 1.120 131 L CA 1.075 55.925 54.840 0.016 0.000 0.799 131 L CB -0.416 41.667 42.059 0.039 0.000 0.925 131 L HN -0.036 nan 8.230 nan 0.000 0.446 132 A N -1.595 121.165 122.820 -0.101 0.000 1.898 132 A HA -0.138 4.182 4.320 0.000 0.000 0.214 132 A C 2.066 179.744 177.584 0.158 0.000 1.183 132 A CA 1.176 53.193 52.037 -0.033 0.000 0.622 132 A CB -0.738 18.015 19.000 -0.412 0.000 0.824 132 A HN 0.541 nan 8.150 nan 0.000 0.444 133 H N -0.097 118.904 119.070 -0.114 0.000 2.389 133 H HA -0.046 4.510 4.556 0.000 0.000 0.299 133 H C 2.184 177.526 175.328 0.025 0.000 1.081 133 H CA 1.615 57.639 56.048 -0.040 0.000 1.345 133 H CB -0.352 29.357 29.762 -0.088 0.000 1.393 133 H HN 0.635 nan 8.280 nan 0.000 0.520 134 Q N -0.608 119.292 119.800 0.166 0.000 2.020 134 Q HA -0.130 4.211 4.340 0.000 0.000 0.202 134 Q C 2.069 178.139 176.000 0.117 0.000 0.982 134 Q CA 1.427 57.297 55.803 0.111 0.000 0.838 134 Q CB -0.318 28.479 28.738 0.099 0.000 0.899 134 Q HN 0.386 nan 8.270 nan 0.000 0.423 135 F N 1.497 121.497 119.950 0.082 0.000 2.147 135 F HA -0.263 4.264 4.527 0.000 0.000 0.301 135 F C 2.172 178.015 175.800 0.072 0.000 1.084 135 F CA 1.903 59.963 58.000 0.100 0.000 1.268 135 F CB -0.401 38.749 39.000 0.251 0.000 1.009 135 F HN 0.099 nan 8.300 nan 0.000 0.486 136 T N -2.558 112.066 114.554 0.116 0.000 3.118 136 T HA -0.051 4.299 4.350 0.000 0.000 0.260 136 T C 1.588 176.208 174.700 -0.133 0.000 1.139 136 T CA 0.559 62.645 62.100 -0.023 0.000 1.085 136 T CB -0.097 68.842 68.868 0.118 0.000 0.934 136 T HN 0.302 nan 8.240 nan 0.000 0.518 137 Q N 0.654 120.389 119.800 -0.109 0.000 2.204 137 Q HA 0.187 4.527 4.340 0.000 0.000 0.198 137 Q C 2.583 178.490 176.000 -0.156 0.000 0.946 137 Q CA 0.681 56.419 55.803 -0.109 0.000 0.859 137 Q CB -0.431 28.274 28.738 -0.055 0.000 0.946 137 Q HN 0.508 nan 8.270 nan 0.000 0.474 138 V N 0.868 120.658 119.914 -0.206 0.000 2.239 138 V HA -0.162 3.958 4.120 0.000 0.000 0.242 138 V C 1.414 177.322 176.094 -0.309 0.000 1.038 138 V CA 1.304 63.460 62.300 -0.239 0.000 1.002 138 V CB -0.428 31.236 31.823 -0.265 0.000 0.641 138 V HN 0.265 nan 8.190 nan 0.000 0.449 139 Q N 0.548 120.035 119.800 -0.521 0.000 3.159 139 Q HA 0.102 4.442 4.340 0.000 0.000 0.280 139 Q C 1.200 177.014 176.000 -0.310 0.000 1.403 139 Q CA 0.312 55.816 55.803 -0.499 0.000 0.957 139 Q CB -0.603 27.556 28.738 -0.965 0.000 1.729 139 Q HN 0.320 nan 8.270 nan 0.000 0.551 140 R N 0.649 121.022 120.500 -0.210 0.000 2.417 140 R HA -0.138 4.202 4.340 0.000 0.000 0.220 140 R C 0.349 176.580 176.300 -0.115 0.000 1.128 140 R CA 1.206 57.208 56.100 -0.163 0.000 1.048 140 R CB 0.157 30.377 30.300 -0.133 0.000 0.835 140 R HN 0.661 nan 8.270 nan 0.000 0.483 141 D N -0.996 119.371 120.400 -0.054 0.000 2.355 141 D HA -0.050 4.590 4.640 0.000 0.000 0.206 141 D C 0.633 177.040 176.300 0.177 0.000 1.010 141 D CA 0.259 54.296 54.000 0.062 0.000 0.875 141 D CB 0.195 41.040 40.800 0.076 0.000 0.966 141 D HN 0.093 nan 8.370 nan 0.000 0.512 142 M N 0.359 120.048 119.600 0.148 0.000 2.318 142 M HA 0.364 4.844 4.480 0.000 0.000 0.347 142 M C -0.945 175.533 176.300 0.296 0.000 1.175 142 M CA -0.620 54.872 55.300 0.319 0.000 1.075 142 M CB 1.559 34.400 32.600 0.401 0.000 1.614 142 M HN -0.274 nan 8.290 nan 0.000 0.456 143 F N 0.289 120.401 119.950 0.270 0.000 2.470 143 F HA 0.623 5.150 4.527 0.000 0.000 0.329 143 F C 0.724 176.782 175.800 0.431 0.000 1.072 143 F CA -0.605 57.586 58.000 0.319 0.000 0.989 143 F CB 1.873 41.083 39.000 0.349 0.000 1.193 143 F HN 0.499 nan 8.300 nan 0.000 0.481 144 T N -0.547 114.348 114.554 0.570 0.000 2.926 144 T HA 0.361 4.711 4.350 0.000 0.000 0.289 144 T C 0.822 175.669 174.700 0.245 0.000 1.054 144 T CA -0.848 61.579 62.100 0.545 0.000 1.015 144 T CB 1.301 70.494 68.868 0.542 0.000 1.167 144 T HN 0.645 nan 8.240 nan 0.000 0.526 145 L N 0.166 121.320 121.223 -0.115 0.000 2.079 145 L HA -0.103 4.237 4.340 0.000 0.000 0.210 145 L C 1.969 178.819 176.870 -0.034 0.000 1.081 145 L CA 1.911 56.360 54.840 -0.653 0.000 0.752 145 L CB -0.490 41.339 42.059 -0.384 0.000 0.896 145 L HN 0.780 nan 8.230 nan 0.000 0.433 146 E N -0.275 120.079 120.200 0.257 0.000 2.516 146 E HA -0.127 4.223 4.350 0.000 0.000 0.199 146 E C 1.070 177.803 176.600 0.221 0.000 1.069 146 E CA 0.357 56.942 56.400 0.309 0.000 0.876 146 E CB -0.078 29.842 29.700 0.366 0.000 0.843 146 E HN 0.428 nan 8.360 nan 0.000 0.530 147 D N -0.242 120.285 120.400 0.210 0.000 2.349 147 D HA 0.001 4.641 4.640 0.000 0.000 0.214 147 D C 0.506 177.036 176.300 0.384 0.000 1.063 147 D CA 0.390 54.538 54.000 0.245 0.000 0.847 147 D CB 0.379 41.278 40.800 0.165 0.000 0.933 147 D HN 0.228 nan 8.370 nan 0.000 0.513 148 T N -1.542 113.157 114.554 0.240 0.000 2.881 148 T HA 0.195 4.545 4.350 0.000 0.000 0.278 148 T C 1.369 175.906 174.700 -0.271 0.000 0.982 148 T CA -0.776 61.388 62.100 0.107 0.000 0.989 148 T CB 1.755 70.635 68.868 0.022 0.000 1.058 148 T HN -0.192 nan 8.240 nan 0.000 0.529 149 L N 0.908 121.780 121.223 -0.585 0.000 1.955 149 L HA 0.015 4.355 4.340 0.000 0.000 0.213 149 L C 2.404 179.084 176.870 -0.317 0.000 1.072 149 L CA 1.676 55.967 54.840 -0.914 0.000 0.755 149 L CB -1.382 40.359 42.059 -0.529 0.000 0.888 149 L HN 0.820 nan 8.230 nan 0.000 0.432 150 L N -0.589 120.540 121.223 -0.156 0.000 2.079 150 L HA -0.164 4.176 4.340 0.000 0.000 0.210 150 L C 2.507 179.424 176.870 0.079 0.000 1.081 150 L CA 1.350 56.166 54.840 -0.039 0.000 0.752 150 L CB -1.420 40.587 42.059 -0.087 0.000 0.896 150 L HN 0.526 nan 8.230 nan 0.000 0.433 151 G N -1.315 107.537 108.800 0.087 0.000 2.408 151 G HA2 -0.323 3.637 3.960 0.000 0.000 0.217 151 G HA3 -0.323 3.637 3.960 0.000 0.000 0.217 151 G C 1.468 176.580 174.900 0.353 0.000 1.150 151 G CA 0.503 45.785 45.100 0.304 0.000 0.776 151 G HN 0.302 nan 8.290 nan 0.000 0.542 152 Y N 1.356 121.698 120.300 0.070 0.000 2.145 152 Y HA -0.054 4.496 4.550 0.000 0.000 0.286 152 Y C 2.610 178.566 175.900 0.093 0.000 1.145 152 Y CA 1.273 59.416 58.100 0.073 0.000 1.148 152 Y CB -0.305 38.130 38.460 -0.042 0.000 0.981 152 Y HN 0.107 nan 8.280 nan 0.000 0.507 153 L N -0.501 120.743 121.223 0.035 0.000 2.012 153 L HA -0.249 4.091 4.340 0.000 0.000 0.210 153 L C 2.623 179.479 176.870 -0.022 0.000 1.073 153 L CA 1.585 56.410 54.840 -0.026 0.000 0.748 153 L CB -1.031 41.062 42.059 0.057 0.000 0.891 153 L HN 0.314 nan 8.230 nan 0.000 0.431 154 A N -1.511 121.326 122.820 0.028 0.000 2.132 154 A HA -0.066 4.254 4.320 0.000 0.000 0.213 154 A C 0.709 178.609 177.584 0.527 0.000 1.154 154 A CA -0.097 52.001 52.037 0.101 0.000 0.753 154 A CB -0.375 18.326 19.000 -0.499 0.000 0.826 154 A HN 0.309 nan 8.150 nan 0.000 0.469 155 D N 1.093 121.810 120.400 0.527 0.000 2.586 155 D HA 0.030 4.670 4.640 0.000 0.000 0.234 155 D C -0.051 176.455 176.300 0.344 0.000 1.132 155 D CA 1.125 55.430 54.000 0.510 0.000 0.860 155 D CB 0.064 41.066 40.800 0.336 0.000 1.159 155 D HN 0.249 nan 8.370 nan 0.000 0.490 156 D N 1.141 121.727 120.400 0.311 0.000 3.059 156 D HA -0.202 4.438 4.640 0.000 0.000 0.220 156 D C -0.374 176.070 176.300 0.241 0.000 1.169 156 D CA 0.685 54.810 54.000 0.209 0.000 0.902 156 D CB -1.152 39.736 40.800 0.146 0.000 1.116 156 D HN 0.384 nan 8.370 nan 0.000 0.417 157 L N -0.712 120.739 121.223 0.379 0.000 2.319 157 L HA 0.665 5.005 4.340 0.000 0.000 0.267 157 L C 0.808 177.892 176.870 0.357 0.000 1.011 157 L CA -0.552 54.539 54.840 0.419 0.000 0.818 157 L CB 2.214 44.634 42.059 0.602 0.000 1.316 157 L HN 0.001 nan 8.230 nan 0.000 0.432 158 T N -0.909 113.745 114.554 0.167 0.000 2.900 158 T HA 0.741 5.091 4.350 0.000 0.000 0.295 158 T C -1.683 172.827 174.700 -0.316 0.000 1.044 158 T CA -0.450 61.517 62.100 -0.221 0.000 0.995 158 T CB 1.580 70.330 68.868 -0.197 0.000 1.072 158 T HN 0.671 nan 8.240 nan 0.000 0.473 159 W N 1.505 122.435 121.300 -0.617 0.000 3.153 159 W HA 0.698 5.358 4.660 0.000 0.000 0.316 159 W C -1.445 174.654 176.519 -0.701 0.000 1.255 159 W CA -0.831 55.967 57.345 -0.912 0.000 1.192 159 W CB 0.062 28.471 29.460 -1.752 0.000 1.400 159 W HN 1.121 nan 8.180 nan 0.000 0.568 160 c N 0.521 118.911 118.600 -0.349 0.000 3.253 160 c HA 0.973 5.543 4.570 0.000 0.000 0.342 160 c C 0.171 174.410 174.090 0.249 0.000 1.306 160 c CA -0.041 56.215 56.329 -0.121 0.000 1.207 160 c CB 1.256 43.616 42.510 -0.251 0.000 1.479 160 c HN 1.736 nan 8.230 nan 0.000 0.469 161 G N 0.011 109.018 108.800 0.345 0.000 3.212 161 G HA2 0.858 4.818 3.960 0.000 0.000 0.188 161 G HA3 0.858 4.818 3.960 0.000 0.000 0.188 161 G C -1.382 173.625 174.900 0.178 0.000 1.254 161 G CA -0.584 44.667 45.100 0.252 0.000 0.957 161 G HN 0.991 nan 8.290 nan 0.000 0.596 162 E N -1.089 119.199 120.200 0.147 0.000 2.367 162 E HA 0.360 4.711 4.350 0.000 0.000 0.273 162 E C -0.095 176.613 176.600 0.179 0.000 0.903 162 E CA -0.781 55.722 56.400 0.172 0.000 0.764 162 E CB 2.309 32.058 29.700 0.081 0.000 1.252 162 E HN 0.467 nan 8.360 nan 0.000 0.446 163 F N -0.349 119.654 119.950 0.088 0.000 2.664 163 F HA 0.391 4.918 4.527 0.000 0.000 0.296 163 F C 1.560 177.397 175.800 0.062 0.000 1.125 163 F CA 0.297 58.353 58.000 0.094 0.000 1.444 163 F CB 0.213 39.311 39.000 0.165 0.000 1.114 163 F HN 0.443 nan 8.300 nan 0.000 0.576 164 A N 0.511 122.789 122.820 -0.905 0.000 2.123 164 A HA 0.224 4.544 4.320 0.000 0.000 0.214 164 A C 1.374 178.777 177.584 -0.302 0.000 1.152 164 A CA 1.162 52.746 52.037 -0.754 0.000 0.728 164 A CB -0.853 17.694 19.000 -0.755 0.000 0.814 164 A HN 0.540 nan 8.150 nan 0.000 0.464 165 T N -4.525 109.922 114.554 -0.179 0.000 2.550 165 T HA 0.476 4.826 4.350 0.000 0.000 0.256 165 T C 0.502 175.173 174.700 -0.048 0.000 0.866 165 T CA 0.547 62.594 62.100 -0.088 0.000 1.163 165 T CB 0.955 69.792 68.868 -0.052 0.000 1.460 165 T HN 0.510 nan 8.240 nan 0.000 0.498 166 S N -1.602 114.083 115.700 -0.025 0.000 2.900 166 S HA 0.377 4.847 4.470 0.000 0.000 0.253 166 S C -0.069 174.534 174.600 0.006 0.000 1.029 166 S CA -0.736 57.449 58.200 -0.024 0.000 1.096 166 S CB -0.314 62.873 63.200 -0.022 0.000 1.067 166 S HN 0.625 nan 8.310 nan 0.000 0.610 167 K N 1.353 121.772 120.400 0.031 0.000 2.118 167 K HA 0.503 4.823 4.320 0.000 0.000 0.267 167 K C -0.482 176.178 176.600 0.099 0.000 0.991 167 K CA -0.576 55.761 56.287 0.084 0.000 0.916 167 K CB 1.214 33.770 32.500 0.093 0.000 1.041 167 K HN 0.285 nan 8.250 nan 0.000 0.455 168 I N 1.885 122.542 120.570 0.145 0.000 2.529 168 I HA -0.022 4.148 4.170 0.000 0.000 0.284 168 I C 0.498 176.599 176.117 -0.025 0.000 1.082 168 I CA -0.100 61.239 61.300 0.064 0.000 1.406 168 I CB 0.652 38.653 38.000 0.001 0.000 1.405 168 I HN 0.603 nan 8.210 nan 0.000 0.548 169 N N 4.746 123.412 118.700 -0.056 0.000 2.437 169 N HA 0.137 4.877 4.740 0.000 0.000 0.243 169 N C -0.071 175.367 175.510 -0.120 0.000 1.041 169 N CA -0.327 52.724 53.050 0.003 0.000 0.940 169 N CB 0.476 39.020 38.487 0.096 0.000 1.133 169 N HN 0.462 nan 8.380 nan 0.000 0.506 170 Y N 1.506 121.864 120.300 0.097 0.000 2.482 170 Y HA 0.020 4.570 4.550 0.000 0.000 0.270 170 Y C 2.297 178.238 175.900 0.069 0.000 1.152 170 Y CA 0.038 58.185 58.100 0.079 0.000 1.292 170 Y CB 0.126 38.631 38.460 0.075 0.000 1.070 170 Y HN 0.660 nan 8.280 nan 0.000 0.528 171 Q N 0.940 120.852 119.800 0.187 0.000 1.994 171 Q HA -0.041 4.299 4.340 0.000 0.000 0.198 171 Q C 0.267 176.340 176.000 0.122 0.000 0.976 171 Q CA 1.347 57.230 55.803 0.134 0.000 0.828 171 Q CB 0.265 29.064 28.738 0.102 0.000 0.894 171 Q HN 0.352 nan 8.270 nan 0.000 0.432 172 S N -2.003 113.789 115.700 0.152 0.000 2.565 172 S HA 0.599 5.069 4.470 0.000 0.000 0.269 172 S C -1.242 173.520 174.600 0.269 0.000 1.153 172 S CA -1.111 57.205 58.200 0.194 0.000 0.835 172 S CB 1.769 65.100 63.200 0.218 0.000 1.122 172 S HN 0.286 nan 8.310 nan 0.000 0.462 173 c N 2.805 121.477 118.600 0.120 0.000 2.626 173 c HA 0.728 5.298 4.570 0.000 0.000 0.310 173 c C -2.585 171.318 174.090 -0.312 0.000 1.191 173 c CA -1.326 54.896 56.329 -0.178 0.000 1.517 173 c CB 1.799 44.154 42.510 -0.258 0.000 2.102 173 c HN 0.814 nan 8.230 nan 0.000 0.479 174 P HA -0.015 nan 4.420 nan 0.000 0.263 174 P C -0.937 176.207 177.300 -0.259 0.000 1.175 174 P CA 0.726 63.404 63.100 -0.704 0.000 0.761 174 P CB 0.530 31.545 31.700 -1.142 0.000 0.794 175 D N 2.283 122.640 120.400 -0.072 0.000 2.256 175 D HA 0.077 4.717 4.640 0.000 0.000 0.250 175 D C 1.002 177.325 176.300 0.038 0.000 1.093 175 D CA -0.439 53.570 54.000 0.015 0.000 0.882 175 D CB 0.401 41.241 40.800 0.067 0.000 1.185 175 D HN 0.350 nan 8.370 nan 0.000 0.437 176 W N 4.891 126.140 121.300 -0.084 0.000 2.335 176 W HA -0.155 4.505 4.660 0.000 0.000 0.311 176 W C 2.071 178.571 176.519 -0.032 0.000 1.213 176 W CA 1.421 58.726 57.345 -0.066 0.000 1.274 176 W CB -0.001 29.425 29.460 -0.057 0.000 1.148 176 W HN 0.505 nan 8.180 nan 0.000 0.498 177 R N 0.394 120.914 120.500 0.032 0.000 2.055 177 R HA -0.083 4.257 4.340 0.000 0.000 0.226 177 R C 2.230 178.445 176.300 -0.142 0.000 1.135 177 R CA 1.681 57.675 56.100 -0.176 0.000 0.959 177 R CB -0.398 29.965 30.300 0.105 0.000 0.854 177 R HN 0.106 nan 8.270 nan 0.000 0.431 178 K N -0.310 120.078 120.400 -0.020 0.000 2.167 178 K HA -0.031 4.290 4.320 0.000 0.000 0.203 178 K C 1.189 177.817 176.600 0.048 0.000 1.052 178 K CA 1.191 57.489 56.287 0.019 0.000 0.956 178 K CB 0.165 32.705 32.500 0.065 0.000 0.735 178 K HN 0.262 nan 8.250 nan 0.000 0.451 179 D N -0.209 120.215 120.400 0.041 0.000 2.652 179 D HA 0.033 4.673 4.640 0.000 0.000 0.261 179 D C 0.943 177.244 176.300 0.002 0.000 1.024 179 D CA 0.716 54.776 54.000 0.100 0.000 0.958 179 D CB 0.248 41.127 40.800 0.133 0.000 1.113 179 D HN 0.294 nan 8.370 nan 0.000 0.471 180 c N -0.867 117.663 118.600 -0.117 0.000 3.289 180 c HA 0.504 5.074 4.570 0.000 0.000 0.354 180 c C 1.370 175.331 174.090 -0.215 0.000 1.201 180 c CA -0.303 55.933 56.329 -0.156 0.000 1.199 180 c CB 0.974 43.430 42.510 -0.090 0.000 1.511 180 c HN 0.216 nan 8.230 nan 0.000 0.506 181 S N 0.247 115.795 115.700 -0.255 0.000 2.446 181 S HA 0.000 4.470 4.470 0.000 0.000 0.225 181 S C 0.498 175.177 174.600 0.131 0.000 1.016 181 S CA 0.807 58.910 58.200 -0.162 0.000 0.943 181 S CB -0.463 62.619 63.200 -0.197 0.000 0.786 181 S HN 0.815 nan 8.310 nan 0.000 0.508 182 N N 4.054 122.780 118.700 0.043 0.000 3.250 182 N HA 0.186 4.926 4.740 0.000 0.000 0.307 182 N C -0.579 174.953 175.510 0.036 0.000 1.355 182 N CA -0.076 53.018 53.050 0.072 0.000 1.192 182 N CB -0.185 38.336 38.487 0.057 0.000 1.478 182 N HN 0.716 nan 8.380 nan 0.000 0.543 183 N N -0.739 117.972 118.700 0.018 0.000 2.476 183 N HA 0.333 5.073 4.740 0.000 0.000 0.276 183 N C -2.201 173.298 175.510 -0.018 0.000 1.204 183 N CA -1.339 51.660 53.050 -0.085 0.000 0.974 183 N CB 1.306 39.673 38.487 -0.200 0.000 1.204 183 N HN -0.222 nan 8.380 nan 0.000 0.543 184 P HA -0.163 nan 4.420 nan 0.000 0.214 184 P C 1.685 178.978 177.300 -0.013 0.000 1.163 184 P CA 1.129 64.256 63.100 0.045 0.000 0.889 184 P CB 0.179 31.740 31.700 -0.231 0.000 0.790 185 V N -0.470 119.119 119.914 -0.540 0.000 2.237 185 V HA -0.238 3.882 4.120 0.000 0.000 0.245 185 V C 2.431 178.542 176.094 0.029 0.000 1.046 185 V CA 2.471 64.436 62.300 -0.557 0.000 1.007 185 V CB -1.529 29.856 31.823 -0.730 0.000 0.638 185 V HN 0.139 nan 8.190 nan 0.000 0.445 186 S N -0.127 115.604 115.700 0.050 0.000 2.370 186 S HA -0.188 4.282 4.470 0.000 0.000 0.226 186 S C 1.988 176.687 174.600 0.165 0.000 1.033 186 S CA 1.647 59.928 58.200 0.135 0.000 1.011 186 S CB -0.310 63.007 63.200 0.194 0.000 0.852 186 S HN 0.371 nan 8.310 nan 0.000 0.457 187 V N 1.254 121.284 119.914 0.193 0.000 2.427 187 V HA -0.150 3.970 4.120 0.000 0.000 0.248 187 V C 1.820 177.967 176.094 0.089 0.000 1.051 187 V CA 1.773 64.199 62.300 0.210 0.000 1.048 187 V CB -0.775 31.247 31.823 0.332 0.000 0.666 187 V HN 0.520 nan 8.190 nan 0.000 0.456 188 F N 0.156 119.994 119.950 -0.188 0.000 2.046 188 F HA -0.230 4.297 4.527 0.000 0.000 0.297 188 F C 2.046 177.562 175.800 -0.473 0.000 1.123 188 F CA 1.908 59.467 58.000 -0.735 0.000 1.199 188 F CB -0.475 38.074 39.000 -0.751 0.000 0.972 188 F HN 0.163 nan 8.300 nan 0.000 0.474 189 W N 0.910 122.149 121.300 -0.103 0.000 2.402 189 W HA -0.084 4.576 4.660 0.000 0.000 0.286 189 W C 2.604 178.985 176.519 -0.230 0.000 1.221 189 W CA 1.100 58.330 57.345 -0.192 0.000 1.257 189 W CB -0.401 29.056 29.460 -0.004 0.000 1.120 189 W HN -0.068 nan 8.180 nan 0.000 0.551 190 K N 0.071 120.495 120.400 0.041 0.000 2.057 190 K HA -0.142 4.178 4.320 0.000 0.000 0.206 190 K C 1.702 178.266 176.600 -0.060 0.000 1.050 190 K CA 1.886 58.176 56.287 0.005 0.000 0.935 190 K CB -0.435 32.086 32.500 0.035 0.000 0.715 190 K HN 0.052 nan 8.250 nan 0.000 0.439 191 T N 0.816 115.284 114.554 -0.145 0.000 2.737 191 T HA -0.119 4.231 4.350 0.000 0.000 0.265 191 T C 1.787 176.346 174.700 -0.235 0.000 1.038 191 T CA 1.298 63.294 62.100 -0.174 0.000 1.144 191 T CB -0.204 68.542 68.868 -0.202 0.000 0.866 191 T HN 0.078 nan 8.240 nan 0.000 0.434 192 V N 1.031 120.686 119.914 -0.432 0.000 2.453 192 V HA -0.114 4.007 4.120 0.000 0.000 0.247 192 V C 2.442 178.473 176.094 -0.105 0.000 1.048 192 V CA 1.867 63.938 62.300 -0.380 0.000 1.049 192 V CB -0.542 30.837 31.823 -0.740 0.000 0.672 192 V HN 0.426 nan 8.190 nan 0.000 0.457 193 S N -0.185 115.496 115.700 -0.032 0.000 2.383 193 S HA -0.168 4.302 4.470 0.000 0.000 0.227 193 S C 1.976 176.636 174.600 0.099 0.000 1.026 193 S CA 1.699 59.948 58.200 0.081 0.000 0.981 193 S CB -0.421 62.812 63.200 0.055 0.000 0.818 193 S HN 0.652 nan 8.310 nan 0.000 0.472 194 R N 1.233 121.751 120.500 0.030 0.000 2.082 194 R HA -0.079 4.261 4.340 0.000 0.000 0.234 194 R C 2.304 178.628 176.300 0.040 0.000 1.136 194 R CA 1.255 57.370 56.100 0.025 0.000 0.935 194 R CB -0.142 30.157 30.300 -0.001 0.000 0.842 194 R HN 0.136 nan 8.270 nan 0.000 0.430 195 R N -0.120 120.398 120.500 0.031 0.000 2.105 195 R HA -0.154 4.186 4.340 0.000 0.000 0.239 195 R C 2.113 178.477 176.300 0.107 0.000 1.135 195 R CA 1.181 57.306 56.100 0.041 0.000 0.967 195 R CB -0.964 29.344 30.300 0.013 0.000 0.861 195 R HN 0.298 nan 8.270 nan 0.000 0.442 196 F N 1.257 121.191 119.950 -0.027 0.000 2.102 196 F HA -0.151 4.376 4.527 0.000 0.000 0.298 196 F C 2.286 178.091 175.800 0.008 0.000 1.105 196 F CA 1.288 59.289 58.000 0.001 0.000 1.239 196 F CB -0.603 38.416 39.000 0.032 0.000 0.991 196 F HN 0.043 nan 8.300 nan 0.000 0.474 197 A N -0.047 122.810 122.820 0.062 0.000 1.902 197 A HA -0.210 4.110 4.320 0.000 0.000 0.217 197 A C 2.098 179.636 177.584 -0.077 0.000 1.181 197 A CA 1.782 53.792 52.037 -0.045 0.000 0.623 197 A CB -0.965 18.041 19.000 0.011 0.000 0.818 197 A HN 0.533 nan 8.150 nan 0.000 0.443 198 E N -0.476 119.702 120.200 -0.036 0.000 2.267 198 E HA -0.113 4.237 4.350 0.000 0.000 0.197 198 E C 1.937 178.500 176.600 -0.061 0.000 0.998 198 E CA 0.790 57.167 56.400 -0.038 0.000 0.830 198 E CB -0.197 29.493 29.700 -0.017 0.000 0.751 198 E HN 0.654 nan 8.360 nan 0.000 0.491 199 A N 1.077 123.840 122.820 -0.094 0.000 2.095 199 A HA 0.343 4.663 4.320 0.000 0.000 0.212 199 A C 1.285 178.776 177.584 -0.154 0.000 1.162 199 A CA 0.341 52.311 52.037 -0.111 0.000 0.753 199 A CB 0.128 19.068 19.000 -0.101 0.000 0.840 199 A HN 0.213 nan 8.150 nan 0.000 0.468 200 A N -0.429 122.264 122.820 -0.211 0.000 2.492 200 A HA 0.411 4.731 4.320 0.000 0.000 0.236 200 A C 0.594 178.112 177.584 -0.110 0.000 1.078 200 A CA 0.486 52.407 52.037 -0.193 0.000 0.773 200 A CB -0.629 18.247 19.000 -0.207 0.000 1.023 200 A HN 1.500 nan 8.150 nan 0.000 0.504 201 c N -0.509 118.041 118.600 -0.084 0.000 3.323 201 c HA 0.822 5.393 4.570 0.000 0.000 0.324 201 c C 0.170 174.236 174.090 -0.039 0.000 1.428 201 c CA -0.044 56.253 56.329 -0.053 0.000 1.368 201 c CB 0.661 43.146 42.510 -0.041 0.000 1.731 201 c HN 1.053 nan 8.230 nan 0.000 0.455 202 D N 0.321 120.704 120.400 -0.028 0.000 3.740 202 D HA -0.227 4.413 4.640 0.000 0.000 0.147 202 D C -0.066 176.212 176.300 -0.036 0.000 0.885 202 D CA 1.776 55.764 54.000 -0.019 0.000 1.051 202 D CB -1.359 39.442 40.800 0.001 0.000 0.480 202 D HN 0.877 nan 8.370 nan 0.000 0.469 203 V N 1.290 121.184 119.914 -0.032 0.000 2.383 203 V HA 0.452 4.572 4.120 0.000 0.000 0.275 203 V C 0.404 176.414 176.094 -0.140 0.000 1.036 203 V CA -0.515 61.726 62.300 -0.099 0.000 0.889 203 V CB 1.513 33.294 31.823 -0.071 0.000 0.985 203 V HN 0.293 nan 8.190 nan 0.000 0.459 204 V N 4.960 124.741 119.914 -0.222 0.000 2.555 204 V HA 0.516 4.636 4.120 0.000 0.000 0.302 204 V C -0.583 175.278 176.094 -0.389 0.000 1.038 204 V CA -0.749 61.440 62.300 -0.185 0.000 0.887 204 V CB 1.887 33.652 31.823 -0.098 0.000 0.991 204 V HN 0.940 nan 8.190 nan 0.000 0.434 205 H N 1.611 120.556 119.070 -0.210 0.000 2.573 205 H HA 0.807 5.363 4.556 0.000 0.000 0.351 205 H C -0.721 174.358 175.328 -0.415 0.000 1.163 205 H CA -0.636 55.133 56.048 -0.464 0.000 1.205 205 H CB 2.079 31.325 29.762 -0.861 0.000 1.605 205 H HN 0.465 nan 8.280 nan 0.000 0.525 206 V N 3.314 122.984 119.914 -0.407 0.000 2.612 206 V HA 0.287 4.407 4.120 0.000 0.000 0.301 206 V C -1.002 174.864 176.094 -0.380 0.000 1.059 206 V CA -0.691 61.378 62.300 -0.386 0.000 0.886 206 V CB 1.477 32.986 31.823 -0.524 0.000 1.007 206 V HN 0.797 nan 8.190 nan 0.000 0.426 207 M N 7.250 126.704 119.600 -0.242 0.000 2.188 207 M HA 0.624 5.104 4.480 0.000 0.000 0.357 207 M C -1.714 174.550 176.300 -0.059 0.000 1.204 207 M CA -0.244 55.008 55.300 -0.080 0.000 1.095 207 M CB 0.945 33.559 32.600 0.023 0.000 1.604 207 M HN 0.642 nan 8.290 nan 0.000 0.464 208 L N 2.891 124.099 121.223 -0.025 0.000 2.370 208 L HA 0.442 4.783 4.340 0.000 0.000 0.266 208 L C -0.736 176.131 176.870 -0.005 0.000 1.002 208 L CA -1.073 53.758 54.840 -0.015 0.000 0.818 208 L CB 2.024 44.086 42.059 0.005 0.000 1.325 208 L HN 0.578 nan 8.230 nan 0.000 0.418 209 D N 1.232 121.631 120.400 -0.002 0.000 2.352 209 D HA 0.150 4.790 4.640 0.000 0.000 0.245 209 D C 0.940 177.215 176.300 -0.042 0.000 1.224 209 D CA 0.006 53.995 54.000 -0.018 0.000 0.879 209 D CB 1.844 42.640 40.800 -0.006 0.000 1.057 209 D HN 0.704 nan 8.370 nan 0.000 0.491 210 G N 2.084 110.830 108.800 -0.090 0.000 2.848 210 G HA2 -0.141 3.819 3.960 0.000 0.000 0.208 210 G HA3 -0.141 3.819 3.960 0.000 0.000 0.208 210 G C 1.246 176.068 174.900 -0.129 0.000 1.152 210 G CA 0.595 45.602 45.100 -0.155 0.000 0.789 210 G HN 0.485 nan 8.290 nan 0.000 0.531 211 S N -0.474 115.181 115.700 -0.075 0.000 2.517 211 S HA 0.281 4.751 4.470 0.000 0.000 0.214 211 S C 1.012 175.595 174.600 -0.029 0.000 0.991 211 S CA -0.516 57.656 58.200 -0.047 0.000 0.906 211 S CB 0.441 63.625 63.200 -0.026 0.000 0.789 211 S HN 0.084 nan 8.310 nan 0.000 0.513 212 R N 2.412 122.896 120.500 -0.026 0.000 2.531 212 R HA 0.315 4.655 4.340 0.000 0.000 0.273 212 R C 1.441 177.733 176.300 -0.013 0.000 1.070 212 R CA 0.451 56.541 56.100 -0.016 0.000 1.112 212 R CB 0.448 30.739 30.300 -0.015 0.000 1.049 212 R HN 0.486 nan 8.270 nan 0.000 0.508 213 S N 0.643 116.338 115.700 -0.009 0.000 2.537 213 S HA -0.066 4.404 4.470 0.000 0.000 0.240 213 S C 0.389 174.989 174.600 -0.001 0.000 0.981 213 S CA 0.915 59.113 58.200 -0.004 0.000 0.948 213 S CB 0.024 63.223 63.200 -0.002 0.000 0.759 213 S HN 0.475 nan 8.310 nan 0.000 0.531 214 K N 0.520 120.916 120.400 -0.006 0.000 2.827 214 K HA 0.434 4.754 4.320 0.000 0.000 0.186 214 K C 0.125 176.730 176.600 0.007 0.000 1.093 214 K CA -0.187 56.097 56.287 -0.005 0.000 0.993 214 K CB 0.629 33.105 32.500 -0.041 0.000 1.199 214 K HN 0.148 nan 8.250 nan 0.000 0.598 215 I N 0.770 121.363 120.570 0.037 0.000 2.181 215 I HA -0.265 3.906 4.170 0.000 0.000 0.247 215 I C 0.788 176.981 176.117 0.126 0.000 1.081 215 I CA 1.650 62.983 61.300 0.055 0.000 1.340 215 I CB -0.102 37.929 38.000 0.052 0.000 1.036 215 I HN 0.325 nan 8.210 nan 0.000 0.417 216 F N 1.460 121.425 119.950 0.024 0.000 2.467 216 F HA 0.453 4.980 4.527 0.000 0.000 0.336 216 F C -0.762 175.064 175.800 0.042 0.000 1.123 216 F CA -1.280 56.755 58.000 0.059 0.000 0.964 216 F CB 0.972 40.016 39.000 0.072 0.000 1.136 216 F HN -0.207 nan 8.300 nan 0.000 0.447 217 D N 5.801 125.711 120.400 -0.817 0.000 2.440 217 D HA 0.188 4.828 4.640 0.000 0.000 0.239 217 D C 0.646 176.380 176.300 -0.944 0.000 1.084 217 D CA -0.476 53.117 54.000 -0.678 0.000 0.843 217 D CB 1.486 42.102 40.800 -0.307 0.000 1.097 217 D HN 0.763 nan 8.370 nan 0.000 0.531 218 K N 2.171 122.078 120.400 -0.822 0.000 2.281 218 K HA -0.135 4.185 4.320 0.000 0.000 0.203 218 K C 0.129 176.604 176.600 -0.209 0.000 1.046 218 K CA 1.062 57.091 56.287 -0.431 0.000 0.938 218 K CB 0.235 32.691 32.500 -0.074 0.000 0.737 218 K HN 0.210 nan 8.250 nan 0.000 0.458 219 D N 1.545 121.834 120.400 -0.184 0.000 2.339 219 D HA -0.017 4.623 4.640 0.000 0.000 0.217 219 D C 0.587 176.819 176.300 -0.113 0.000 1.050 219 D CA 0.373 54.326 54.000 -0.078 0.000 0.856 219 D CB 0.330 41.124 40.800 -0.010 0.000 0.922 219 D HN 0.374 nan 8.370 nan 0.000 0.518 220 S N -0.564 115.025 115.700 -0.185 0.000 2.617 220 S HA 0.100 4.570 4.470 0.000 0.000 0.259 220 S C 1.490 175.993 174.600 -0.161 0.000 1.301 220 S CA -0.284 57.804 58.200 -0.188 0.000 0.984 220 S CB 1.298 64.399 63.200 -0.166 0.000 0.954 220 S HN -0.096 nan 8.310 nan 0.000 0.572 221 T N 0.551 114.994 114.554 -0.186 0.000 2.867 221 T HA -0.043 4.307 4.350 0.000 0.000 0.268 221 T C 1.192 175.851 174.700 -0.069 0.000 1.057 221 T CA 1.443 63.453 62.100 -0.150 0.000 1.136 221 T CB -0.579 68.166 68.868 -0.204 0.000 0.874 221 T HN 0.588 nan 8.240 nan 0.000 0.466 222 F N 1.986 121.825 119.950 -0.186 0.000 2.146 222 F HA 0.134 4.662 4.527 0.000 0.000 0.298 222 F C 2.327 178.110 175.800 -0.028 0.000 1.096 222 F CA 1.183 59.117 58.000 -0.111 0.000 1.275 222 F CB -0.790 38.153 39.000 -0.096 0.000 1.008 222 F HN 0.140 nan 8.300 nan 0.000 0.480 223 G N -0.948 107.775 108.800 -0.128 0.000 2.403 223 G HA2 -0.191 3.769 3.960 0.000 0.000 0.216 223 G HA3 -0.191 3.769 3.960 0.000 0.000 0.216 223 G C 1.575 176.407 174.900 -0.114 0.000 1.154 223 G CA 0.954 45.948 45.100 -0.177 0.000 0.784 223 G HN 0.496 nan 8.290 nan 0.000 0.538 224 S N -1.101 114.568 115.700 -0.052 0.000 2.502 224 S HA 0.290 4.760 4.470 0.000 0.000 0.215 224 S C 1.623 176.297 174.600 0.123 0.000 1.009 224 S CA 0.606 58.861 58.200 0.091 0.000 0.908 224 S CB 0.699 63.927 63.200 0.046 0.000 0.801 224 S HN 0.091 nan 8.310 nan 0.000 0.505 225 V N 1.260 121.176 119.914 0.003 0.000 3.134 225 V HA 0.167 4.287 4.120 0.000 0.000 0.222 225 V C 2.262 178.326 176.094 -0.050 0.000 1.247 225 V CA 0.582 62.886 62.300 0.008 0.000 1.281 225 V CB -0.552 31.267 31.823 -0.007 0.000 1.169 225 V HN 0.267 nan 8.190 nan 0.000 0.512 226 E N 1.220 121.354 120.200 -0.110 0.000 2.033 226 E HA -0.235 4.115 4.350 0.000 0.000 0.199 226 E C 2.179 178.622 176.600 -0.262 0.000 1.011 226 E CA 2.204 58.531 56.400 -0.121 0.000 0.815 226 E CB -0.361 29.348 29.700 0.015 0.000 0.755 226 E HN 0.576 nan 8.360 nan 0.000 0.451 227 V N -0.774 118.790 119.914 -0.585 0.000 2.407 227 V HA -0.250 3.870 4.120 0.000 0.000 0.248 227 V C 1.540 177.392 176.094 -0.402 0.000 1.055 227 V CA 2.071 64.017 62.300 -0.589 0.000 1.049 227 V CB -1.047 30.278 31.823 -0.831 0.000 0.662 227 V HN 0.265 nan 8.190 nan 0.000 0.455 228 H N 0.621 119.591 119.070 -0.167 0.000 2.563 228 H HA 0.181 4.737 4.556 0.000 0.000 0.272 228 H C 1.316 176.596 175.328 -0.080 0.000 1.005 228 H CA 0.866 56.851 56.048 -0.106 0.000 1.171 228 H CB -0.078 29.633 29.762 -0.084 0.000 1.351 228 H HN 0.466 nan 8.280 nan 0.000 0.602 229 N N 0.210 118.900 118.700 -0.016 0.000 2.170 229 N HA 0.091 4.831 4.740 0.000 0.000 0.222 229 N C -0.636 174.853 175.510 -0.035 0.000 1.218 229 N CA 0.045 53.087 53.050 -0.013 0.000 0.889 229 N CB 1.164 39.647 38.487 -0.006 0.000 1.083 229 N HN 0.225 nan 8.380 nan 0.000 0.520 230 L N 2.074 123.263 121.223 -0.055 0.000 2.319 230 L HA 0.185 4.525 4.340 0.000 0.000 0.280 230 L C 0.334 177.178 176.870 -0.042 0.000 1.099 230 L CA -0.285 54.521 54.840 -0.057 0.000 0.828 230 L CB 0.723 42.743 42.059 -0.065 0.000 1.150 230 L HN -0.192 nan 8.230 nan 0.000 0.442 231 Q N 5.485 125.261 119.800 -0.039 0.000 2.296 231 Q HA 0.194 4.534 4.340 0.000 0.000 0.257 231 Q C -1.630 174.353 176.000 -0.028 0.000 0.942 231 Q CA -1.986 53.799 55.803 -0.030 0.000 0.939 231 Q CB 1.356 30.077 28.738 -0.029 0.000 1.198 231 Q HN 0.384 nan 8.270 nan 0.000 0.429 232 P HA -0.188 nan 4.420 nan 0.000 0.218 232 P C 0.267 177.556 177.300 -0.018 0.000 1.148 232 P CA 1.249 64.337 63.100 -0.020 0.000 0.822 232 P CB 0.550 32.241 31.700 -0.016 0.000 0.784 233 E N 0.409 120.599 120.200 -0.018 0.000 2.204 233 E HA -0.151 4.199 4.350 0.000 0.000 0.195 233 E C 1.884 178.473 176.600 -0.018 0.000 0.990 233 E CA 1.365 57.755 56.400 -0.016 0.000 0.821 233 E CB -0.383 29.308 29.700 -0.015 0.000 0.750 233 E HN 0.460 nan 8.360 nan 0.000 0.477 234 K N -0.450 119.935 120.400 -0.024 0.000 2.329 234 K HA 0.194 4.515 4.320 0.000 0.000 0.198 234 K C 0.095 176.676 176.600 -0.031 0.000 1.085 234 K CA 0.094 56.364 56.287 -0.028 0.000 0.961 234 K CB 0.847 33.326 32.500 -0.036 0.000 0.971 234 K HN -0.129 nan 8.250 nan 0.000 0.502 235 V N 3.061 122.954 119.914 -0.034 0.000 2.461 235 V HA 0.070 4.190 4.120 0.000 0.000 0.275 235 V C 0.803 176.879 176.094 -0.029 0.000 1.047 235 V CA -0.097 62.181 62.300 -0.038 0.000 0.955 235 V CB 1.317 33.113 31.823 -0.045 0.000 0.988 235 V HN 0.242 nan 8.190 nan 0.000 0.471 236 Q N 2.248 122.030 119.800 -0.030 0.000 2.159 236 Q HA 0.127 4.467 4.340 0.000 0.000 0.194 236 Q C 0.813 176.797 176.000 -0.026 0.000 0.968 236 Q CA 1.107 56.896 55.803 -0.023 0.000 0.837 236 Q CB 0.438 29.165 28.738 -0.019 0.000 0.920 236 Q HN 0.897 nan 8.270 nan 0.000 0.485 237 T N -1.761 112.765 114.554 -0.047 0.000 2.894 237 T HA 0.514 4.864 4.350 0.000 0.000 0.309 237 T C -1.775 172.866 174.700 -0.098 0.000 1.208 237 T CA -0.925 61.143 62.100 -0.054 0.000 1.016 237 T CB 1.474 70.305 68.868 -0.062 0.000 1.192 237 T HN 0.049 nan 8.240 nan 0.000 0.491 238 L N 2.141 123.331 121.223 -0.055 0.000 2.280 238 L HA 0.676 5.016 4.340 0.000 0.000 0.287 238 L C -0.152 176.608 176.870 -0.184 0.000 1.023 238 L CA -0.245 54.556 54.840 -0.065 0.000 0.819 238 L CB 1.116 43.239 42.059 0.107 0.000 1.212 238 L HN 0.905 nan 8.230 nan 0.000 0.420 239 E N 4.176 124.176 120.200 -0.333 0.000 2.133 239 E HA 0.688 5.038 4.350 0.000 0.000 0.274 239 E C -1.157 175.253 176.600 -0.316 0.000 0.930 239 E CA -0.767 55.419 56.400 -0.356 0.000 0.770 239 E CB 1.381 30.918 29.700 -0.271 0.000 1.104 239 E HN 0.819 nan 8.360 nan 0.000 0.403 240 A N 4.706 127.370 122.820 -0.259 0.000 2.301 240 A HA 0.446 4.766 4.320 0.000 0.000 0.312 240 A C -1.403 176.228 177.584 0.077 0.000 1.182 240 A CA -0.616 51.355 52.037 -0.110 0.000 0.826 240 A CB 0.494 19.530 19.000 0.060 0.000 1.134 240 A HN 0.604 nan 8.150 nan 0.000 0.501 241 W N 2.775 124.008 121.300 -0.112 0.000 2.296 241 W HA 0.462 5.122 4.660 0.000 0.000 0.316 241 W C -0.836 175.585 176.519 -0.164 0.000 1.022 241 W CA -1.175 56.067 57.345 -0.172 0.000 1.324 241 W CB 1.053 30.357 29.460 -0.260 0.000 1.227 241 W HN 0.344 nan 8.180 nan 0.000 0.409 242 V N 6.465 126.413 119.914 0.056 0.000 2.389 242 V HA 0.147 4.267 4.120 0.000 0.000 0.264 242 V C 0.546 176.601 176.094 -0.065 0.000 1.049 242 V CA -0.584 61.701 62.300 -0.024 0.000 0.932 242 V CB 0.219 32.005 31.823 -0.062 0.000 1.011 242 V HN 0.130 nan 8.190 nan 0.000 0.475 243 I N 4.993 125.523 120.570 -0.065 0.000 2.452 243 I HA 0.232 4.402 4.170 0.000 0.000 0.287 243 I C 0.801 176.880 176.117 -0.063 0.000 1.079 243 I CA 0.038 61.303 61.300 -0.059 0.000 1.387 243 I CB -0.189 37.785 38.000 -0.043 0.000 1.404 243 I HN 0.563 nan 8.210 nan 0.000 0.522 244 H N 4.302 123.296 119.070 -0.128 0.000 2.582 244 H HA 0.173 4.730 4.556 0.000 0.000 0.345 244 H C 1.009 176.320 175.328 -0.030 0.000 1.104 244 H CA 0.113 56.111 56.048 -0.082 0.000 1.390 244 H CB 1.681 31.387 29.762 -0.093 0.000 1.461 244 H HN 0.798 nan 8.280 nan 0.000 0.551 245 G N 1.050 109.889 108.800 0.066 0.000 2.510 245 G HA2 0.180 4.140 3.960 0.000 0.000 0.212 245 G HA3 0.180 4.140 3.960 0.000 0.000 0.212 245 G C 1.064 176.005 174.900 0.069 0.000 1.151 245 G CA 0.714 45.843 45.100 0.049 0.000 0.817 245 G HN 0.848 nan 8.290 nan 0.000 0.534 246 G N -1.037 107.819 108.800 0.093 0.000 2.909 246 G HA2 -0.005 3.955 3.960 0.000 0.000 0.198 246 G HA3 -0.005 3.955 3.960 0.000 0.000 0.198 246 G C 1.463 176.406 174.900 0.070 0.000 1.124 246 G CA 1.033 46.184 45.100 0.084 0.000 0.796 246 G HN 0.822 nan 8.290 nan 0.000 0.489 247 R N 0.536 121.068 120.500 0.053 0.000 2.105 247 R HA 0.506 4.846 4.340 0.000 0.000 0.239 247 R C 1.572 177.902 176.300 0.050 0.000 1.135 247 R CA 3.084 59.209 56.100 0.042 0.000 0.967 247 R CB -1.721 28.597 30.300 0.029 0.000 0.861 247 R HN 1.849 nan 8.270 nan 0.000 0.442 248 E N 0.305 120.542 120.200 0.062 0.000 2.349 248 E HA 0.455 4.805 4.350 0.000 0.000 0.262 248 E C 0.328 176.995 176.600 0.111 0.000 1.088 248 E CA 0.056 56.499 56.400 0.072 0.000 0.899 248 E CB -0.335 29.398 29.700 0.056 0.000 1.044 248 E HN 0.885 nan 8.360 nan 0.000 0.420 249 D N -0.654 119.810 120.400 0.107 0.000 2.372 249 D HA 0.498 5.139 4.640 0.000 0.000 0.243 249 D C 1.119 177.537 176.300 0.198 0.000 1.297 249 D CA 0.313 54.383 54.000 0.116 0.000 0.958 249 D CB 0.080 40.931 40.800 0.085 0.000 1.114 249 D HN 1.128 nan 8.370 nan 0.000 0.496 250 S N -0.903 114.899 115.700 0.170 0.000 3.033 250 S HA 0.509 4.979 4.470 0.000 0.000 0.258 250 S C 1.205 176.010 174.600 0.342 0.000 1.207 250 S CA 0.693 59.047 58.200 0.257 0.000 1.248 250 S CB -1.201 61.989 63.200 -0.017 0.000 0.932 250 S HN 0.968 nan 8.310 nan 0.000 0.472 251 R N 0.886 121.570 120.500 0.308 0.000 2.694 251 R HA 0.362 4.702 4.340 0.000 0.000 0.268 251 R C -0.053 176.432 176.300 0.309 0.000 1.061 251 R CA -0.239 56.005 56.100 0.240 0.000 1.133 251 R CB -0.319 30.071 30.300 0.151 0.000 1.020 251 R HN 0.458 nan 8.270 nan 0.000 0.475 252 D N 1.974 122.499 120.400 0.209 0.000 2.383 252 D HA 0.062 4.702 4.640 0.000 0.000 0.245 252 D C 0.866 177.231 176.300 0.109 0.000 1.263 252 D CA -0.126 53.980 54.000 0.177 0.000 0.936 252 D CB 0.109 40.989 40.800 0.133 0.000 1.053 252 D HN 0.504 nan 8.370 nan 0.000 0.507 253 L N 2.359 123.628 121.223 0.078 0.000 2.376 253 L HA -0.089 4.251 4.340 0.000 0.000 0.219 253 L C 2.153 179.035 176.870 0.021 0.000 1.133 253 L CA 0.158 54.991 54.840 -0.013 0.000 0.816 253 L CB -0.119 41.825 42.059 -0.191 0.000 0.933 253 L HN 0.487 nan 8.230 nan 0.000 0.449 254 c N -0.125 118.505 118.600 0.049 0.000 2.466 254 c HA -0.071 4.499 4.570 0.000 0.000 0.283 254 c C 2.355 176.498 174.090 0.088 0.000 1.472 254 c CA 0.343 56.717 56.329 0.075 0.000 1.765 254 c CB -0.736 41.813 42.510 0.066 0.000 1.724 254 c HN 0.524 nan 8.230 nan 0.000 0.560 255 Q N 0.344 120.186 119.800 0.069 0.000 2.319 255 Q HA 0.118 4.458 4.340 0.000 0.000 0.202 255 Q C 0.193 176.224 176.000 0.052 0.000 0.896 255 Q CA 0.216 56.056 55.803 0.063 0.000 0.942 255 Q CB -0.249 28.523 28.738 0.058 0.000 1.083 255 Q HN 0.726 nan 8.270 nan 0.000 0.510 256 D N 1.015 121.444 120.400 0.050 0.000 2.472 256 D HA -0.032 4.608 4.640 0.000 0.000 0.237 256 D C -1.538 174.790 176.300 0.047 0.000 1.141 256 D CA -1.210 52.815 54.000 0.043 0.000 0.875 256 D CB 1.312 42.135 40.800 0.038 0.000 1.192 256 D HN -0.144 nan 8.370 nan 0.000 0.450 257 P HA -0.217 nan 4.420 nan 0.000 0.215 257 P C 1.245 178.580 177.300 0.058 0.000 1.163 257 P CA 2.316 65.441 63.100 0.041 0.000 0.894 257 P CB -0.172 31.551 31.700 0.038 0.000 0.791 258 T N -3.135 111.475 114.554 0.093 0.000 2.833 258 T HA -0.126 4.224 4.350 0.000 0.000 0.269 258 T C 1.731 176.521 174.700 0.150 0.000 1.054 258 T CA 1.044 63.255 62.100 0.185 0.000 1.135 258 T CB -1.015 67.990 68.868 0.229 0.000 0.869 258 T HN -0.104 nan 8.240 nan 0.000 0.466 259 I N 0.977 121.596 120.570 0.081 0.000 2.439 259 I HA 0.017 4.187 4.170 0.000 0.000 0.251 259 I C 2.470 178.519 176.117 -0.113 0.000 1.139 259 I CA 0.922 62.234 61.300 0.019 0.000 1.438 259 I CB -0.826 37.246 38.000 0.120 0.000 1.085 259 I HN 0.219 nan 8.210 nan 0.000 0.427 260 K N 0.859 121.230 120.400 -0.050 0.000 2.057 260 K HA -0.199 4.122 4.320 0.000 0.000 0.206 260 K C 1.908 178.411 176.600 -0.162 0.000 1.050 260 K CA 1.139 57.378 56.287 -0.080 0.000 0.935 260 K CB -0.385 32.103 32.500 -0.020 0.000 0.715 260 K HN 0.456 nan 8.250 nan 0.000 0.439 261 E N 0.886 121.019 120.200 -0.112 0.000 2.077 261 E HA -0.200 4.150 4.350 0.000 0.000 0.193 261 E C 2.008 178.413 176.600 -0.325 0.000 0.989 261 E CA 0.867 57.205 56.400 -0.105 0.000 0.800 261 E CB -0.072 29.672 29.700 0.073 0.000 0.746 261 E HN 0.078 nan 8.360 nan 0.000 0.452 262 L N 1.729 122.570 121.223 -0.637 0.000 2.046 262 L HA -0.170 4.170 4.340 0.000 0.000 0.208 262 L C 2.271 178.566 176.870 -0.958 0.000 1.077 262 L CA 2.296 56.481 54.840 -1.092 0.000 0.747 262 L CB -0.661 40.620 42.059 -1.297 0.000 0.896 262 L HN 0.252 nan 8.230 nan 0.000 0.432 263 E N -0.945 118.643 120.200 -1.021 0.000 2.058 263 E HA -0.223 4.127 4.350 0.000 0.000 0.194 263 E C 2.062 178.401 176.600 -0.435 0.000 0.997 263 E CA 1.542 57.382 56.400 -0.934 0.000 0.801 263 E CB -0.068 29.325 29.700 -0.512 0.000 0.746 263 E HN 0.612 nan 8.360 nan 0.000 0.450 264 S N 0.533 116.051 115.700 -0.303 0.000 2.356 264 S HA -0.160 4.311 4.470 0.000 0.000 0.223 264 S C 1.975 176.476 174.600 -0.165 0.000 1.032 264 S CA 1.239 59.336 58.200 -0.173 0.000 1.005 264 S CB -0.281 62.850 63.200 -0.115 0.000 0.867 264 S HN 0.293 nan 8.310 nan 0.000 0.449 265 I N 1.544 121.986 120.570 -0.212 0.000 2.118 265 I HA -0.214 3.956 4.170 0.000 0.000 0.241 265 I C 2.067 178.083 176.117 -0.169 0.000 1.070 265 I CA 1.092 62.294 61.300 -0.165 0.000 1.327 265 I CB -0.428 37.432 38.000 -0.233 0.000 1.034 265 I HN 0.262 nan 8.210 nan 0.000 0.405 266 I N 0.857 121.276 120.570 -0.252 0.000 2.286 266 I HA -0.258 3.913 4.170 0.000 0.000 0.248 266 I C 2.891 178.954 176.117 -0.090 0.000 1.115 266 I CA 2.011 63.211 61.300 -0.168 0.000 1.392 266 I CB -1.317 36.586 38.000 -0.162 0.000 1.065 266 I HN 0.375 nan 8.210 nan 0.000 0.418 267 S N 0.814 116.456 115.700 -0.096 0.000 2.382 267 S HA -0.181 4.290 4.470 0.000 0.000 0.228 267 S C 1.843 176.420 174.600 -0.038 0.000 1.027 267 S CA 0.845 59.016 58.200 -0.047 0.000 0.991 267 S CB -0.479 62.694 63.200 -0.045 0.000 0.823 267 S HN 0.410 nan 8.310 nan 0.000 0.469 268 K N 0.761 121.133 120.400 -0.047 0.000 2.555 268 K HA 0.146 4.466 4.320 0.000 0.000 0.193 268 K C 1.438 178.025 176.600 -0.021 0.000 1.032 268 K CA 0.299 56.569 56.287 -0.028 0.000 1.004 268 K CB 0.008 32.494 32.500 -0.024 0.000 0.804 268 K HN 0.412 nan 8.250 nan 0.000 0.496 269 R N 0.535 121.018 120.500 -0.028 0.000 2.427 269 R HA 0.122 4.462 4.340 0.000 0.000 0.262 269 R C -0.246 176.042 176.300 -0.019 0.000 0.943 269 R CA -0.138 55.950 56.100 -0.021 0.000 1.081 269 R CB 0.153 30.433 30.300 -0.032 0.000 1.166 269 R HN 0.148 nan 8.270 nan 0.000 0.534 270 N N 1.285 119.975 118.700 -0.017 0.000 2.727 270 N HA -0.189 4.551 4.740 0.000 0.000 0.249 270 N C -0.726 174.779 175.510 -0.009 0.000 1.048 270 N CA 1.066 54.110 53.050 -0.011 0.000 0.714 270 N CB -0.926 37.555 38.487 -0.010 0.000 0.959 270 N HN 0.343 nan 8.380 nan 0.000 0.544 271 I N 0.313 120.879 120.570 -0.007 0.000 2.740 271 I HA 0.209 4.379 4.170 0.000 0.000 0.303 271 I C 0.308 176.440 176.117 0.024 0.000 1.044 271 I CA -0.824 60.476 61.300 0.000 0.000 1.064 271 I CB 1.946 39.941 38.000 -0.008 0.000 1.249 271 I HN -0.188 nan 8.210 nan 0.000 0.433 272 Q N 3.354 123.170 119.800 0.027 0.000 2.259 272 Q HA 0.370 4.710 4.340 0.000 0.000 0.249 272 Q C -1.144 174.915 176.000 0.099 0.000 0.914 272 Q CA -0.238 55.593 55.803 0.048 0.000 0.904 272 Q CB 1.913 30.660 28.738 0.015 0.000 1.213 272 Q HN 0.388 nan 8.270 nan 0.000 0.428 273 F N 1.042 120.964 119.950 -0.048 0.000 2.458 273 F HA 0.431 4.958 4.527 0.000 0.000 0.336 273 F C -0.350 175.429 175.800 -0.034 0.000 1.114 273 F CA -0.579 57.388 58.000 -0.055 0.000 0.987 273 F CB 1.610 40.569 39.000 -0.067 0.000 1.130 273 F HN 0.366 nan 8.300 nan 0.000 0.458 274 S N 5.535 120.749 115.700 -0.810 0.000 2.542 274 S HA 0.767 5.238 4.470 0.000 0.000 0.293 274 S C -1.541 172.537 174.600 -0.871 0.000 1.089 274 S CA -0.473 57.362 58.200 -0.610 0.000 0.961 274 S CB 1.279 64.309 63.200 -0.283 0.000 1.062 274 S HN 0.948 nan 8.310 nan 0.000 0.483 275 c N 4.874 123.196 118.600 -0.464 0.000 2.608 275 c HA 0.826 5.396 4.570 0.000 0.000 0.325 275 c C -1.796 172.256 174.090 -0.063 0.000 1.147 275 c CA -0.584 55.584 56.329 -0.269 0.000 1.359 275 c CB 1.024 43.433 42.510 -0.168 0.000 1.912 275 c HN 0.904 nan 8.230 nan 0.000 0.466 276 K N 4.469 124.883 120.400 0.022 0.000 2.427 276 K HA 0.439 4.759 4.320 0.000 0.000 0.252 276 K C -0.805 175.769 176.600 -0.043 0.000 0.931 276 K CA -0.467 55.824 56.287 0.006 0.000 0.793 276 K CB 1.723 34.226 32.500 0.005 0.000 1.211 276 K HN 0.739 nan 8.250 nan 0.000 0.426 277 N N 2.057 120.700 118.700 -0.096 0.000 2.530 277 N HA 0.344 5.084 4.740 0.000 0.000 0.277 277 N C -0.292 175.011 175.510 -0.345 0.000 1.168 277 N CA -0.057 52.854 53.050 -0.233 0.000 0.979 277 N CB 1.125 39.313 38.487 -0.497 0.000 1.141 277 N HN 0.427 nan 8.380 nan 0.000 0.459 278 I N 3.108 123.479 120.570 -0.331 0.000 2.698 278 I HA 0.106 4.276 4.170 0.000 0.000 0.276 278 I C 0.133 176.088 176.117 -0.269 0.000 1.166 278 I CA -0.408 60.698 61.300 -0.324 0.000 1.101 278 I CB 0.421 38.148 38.000 -0.455 0.000 1.305 278 I HN 0.513 nan 8.210 nan 0.000 0.526 279 Y N 2.999 123.131 120.300 -0.280 0.000 2.274 279 Y HA -0.024 4.527 4.550 0.000 0.000 0.290 279 Y C 1.154 176.986 175.900 -0.113 0.000 1.145 279 Y CA 0.803 58.690 58.100 -0.355 0.000 1.203 279 Y CB 0.013 38.261 38.460 -0.354 0.000 0.984 279 Y HN 0.302 nan 8.280 nan 0.000 0.533 280 R N 0.760 121.311 120.500 0.085 0.000 2.443 280 R HA 0.205 4.545 4.340 0.000 0.000 0.287 280 R C -2.288 174.073 176.300 0.103 0.000 1.425 280 R CA -1.934 54.217 56.100 0.085 0.000 1.300 280 R CB 0.306 30.654 30.300 0.079 0.000 1.129 280 R HN 0.123 nan 8.270 nan 0.000 0.577 281 P HA -0.221 nan 4.420 nan 0.000 0.216 281 P C 0.426 177.849 177.300 0.205 0.000 1.150 281 P CA 1.525 64.707 63.100 0.138 0.000 0.837 281 P CB 0.380 32.130 31.700 0.083 0.000 0.786 282 D N 0.648 121.124 120.400 0.126 0.000 2.097 282 D HA -0.181 4.459 4.640 0.000 0.000 0.195 282 D C 1.892 178.244 176.300 0.087 0.000 0.989 282 D CA 1.271 55.328 54.000 0.095 0.000 0.827 282 D CB -0.854 39.982 40.800 0.061 0.000 0.966 282 D HN 0.148 nan 8.370 nan 0.000 0.456 283 K N -0.811 119.644 120.400 0.090 0.000 2.097 283 K HA -0.080 4.240 4.320 0.000 0.000 0.205 283 K C 1.921 178.570 176.600 0.082 0.000 1.050 283 K CA 0.788 57.115 56.287 0.066 0.000 0.938 283 K CB -0.385 32.152 32.500 0.061 0.000 0.718 283 K HN 0.141 nan 8.250 nan 0.000 0.442 284 F N 2.231 122.172 119.950 -0.015 0.000 2.091 284 F HA -0.232 4.295 4.527 0.000 0.000 0.299 284 F C 1.774 177.575 175.800 0.002 0.000 1.103 284 F CA 1.456 59.437 58.000 -0.032 0.000 1.228 284 F CB -0.384 38.582 39.000 -0.057 0.000 0.984 284 F HN -0.106 nan 8.300 nan 0.000 0.477 285 L N -0.196 120.957 121.223 -0.117 0.000 2.046 285 L HA -0.248 4.092 4.340 0.000 0.000 0.208 285 L C 2.570 179.333 176.870 -0.179 0.000 1.077 285 L CA 1.634 56.359 54.840 -0.191 0.000 0.747 285 L CB -0.888 41.169 42.059 -0.003 0.000 0.896 285 L HN 0.231 nan 8.230 nan 0.000 0.432 286 Q N -0.967 118.776 119.800 -0.096 0.000 2.135 286 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 286 Q C 2.385 178.321 176.000 -0.108 0.000 0.981 286 Q CA 1.844 57.599 55.803 -0.080 0.000 0.856 286 Q CB -0.281 28.434 28.738 -0.039 0.000 0.902 286 Q HN 0.579 nan 8.270 nan 0.000 0.425 287 c N -0.586 117.935 118.600 -0.133 0.000 2.468 287 c HA 0.007 4.577 4.570 0.000 0.000 0.277 287 c C 2.519 176.500 174.090 -0.182 0.000 1.400 287 c CA 0.017 56.267 56.329 -0.131 0.000 1.770 287 c CB -0.535 41.917 42.510 -0.098 0.000 1.905 287 c HN 0.323 nan 8.230 nan 0.000 0.519 288 V N 1.210 120.952 119.914 -0.287 0.000 2.453 288 V HA -0.159 3.961 4.120 0.000 0.000 0.247 288 V C 2.457 178.424 176.094 -0.212 0.000 1.048 288 V CA 1.908 64.031 62.300 -0.295 0.000 1.049 288 V CB -0.532 31.031 31.823 -0.434 0.000 0.672 288 V HN 0.553 nan 8.190 nan 0.000 0.457 289 K N 0.809 121.099 120.400 -0.184 0.000 1.991 289 K HA -0.093 4.227 4.320 0.000 0.000 0.207 289 K C 1.303 177.842 176.600 -0.102 0.000 1.045 289 K CA 1.395 57.600 56.287 -0.136 0.000 0.937 289 K CB -0.017 32.416 32.500 -0.112 0.000 0.720 289 K HN 0.387 nan 8.250 nan 0.000 0.438 290 N N 0.553 119.199 118.700 -0.089 0.000 3.044 290 N HA 0.167 4.908 4.740 0.000 0.000 0.254 290 N C -2.397 173.075 175.510 -0.064 0.000 1.253 290 N CA -1.893 51.118 53.050 -0.066 0.000 0.944 290 N CB 1.199 39.654 38.487 -0.052 0.000 1.217 290 N HN -0.014 nan 8.380 nan 0.000 0.498 291 P HA -0.145 nan 4.420 nan 0.000 0.216 291 P C -0.364 176.913 177.300 -0.038 0.000 1.157 291 P CA 1.449 64.516 63.100 -0.054 0.000 0.880 291 P CB 0.238 31.910 31.700 -0.045 0.000 0.791 292 E N -0.067 120.114 120.200 -0.032 0.000 2.232 292 E HA 0.128 4.478 4.350 0.000 0.000 0.296 292 E C -0.498 176.088 176.600 -0.023 0.000 1.372 292 E CA -0.205 56.181 56.400 -0.023 0.000 1.527 292 E CB -0.548 29.141 29.700 -0.019 0.000 1.424 292 E HN 0.235 nan 8.360 nan 0.000 0.485 293 D N -0.363 120.021 120.400 -0.025 0.000 2.248 293 D HA 0.066 4.706 4.640 0.000 0.000 0.246 293 D C 1.152 177.442 176.300 -0.018 0.000 1.027 293 D CA -0.492 53.494 54.000 -0.023 0.000 0.853 293 D CB 1.341 42.124 40.800 -0.028 0.000 1.243 293 D HN 0.041 nan 8.370 nan 0.000 0.462 294 S N 0.899 116.590 115.700 -0.016 0.000 2.419 294 S HA -0.137 4.333 4.470 0.000 0.000 0.233 294 S C 1.388 175.980 174.600 -0.012 0.000 1.016 294 S CA 0.731 58.924 58.200 -0.013 0.000 0.974 294 S CB -0.179 63.014 63.200 -0.012 0.000 0.786 294 S HN 0.302 nan 8.310 nan 0.000 0.492 295 S N 0.587 116.279 115.700 -0.013 0.000 2.650 295 S HA 0.227 4.697 4.470 0.000 0.000 0.219 295 S C 0.310 174.905 174.600 -0.008 0.000 0.960 295 S CA -0.197 57.997 58.200 -0.010 0.000 0.925 295 S CB -0.696 62.499 63.200 -0.009 0.000 0.775 295 S HN 0.594 nan 8.310 nan 0.000 0.525 296 c N 2.932 121.526 118.600 -0.010 0.000 2.303 296 c HA 0.648 5.218 4.570 0.000 0.000 0.326 296 c C 1.193 175.280 174.090 -0.004 0.000 1.285 296 c CA -1.227 55.099 56.329 -0.006 0.000 1.675 296 c CB 0.359 42.860 42.510 -0.015 0.000 2.289 296 c HN 0.549 nan 8.230 nan 0.000 0.512 297 T N 0.000 114.555 114.554 0.002 0.000 3.816 297 T HA 0.000 4.350 4.350 0.000 0.000 0.228 297 T CA 0.000 62.100 62.100 -0.001 0.000 1.349 297 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 297 T HN 0.000 nan 8.240 nan 0.000 0.658