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 3jsk_1_O DATA FIRST_RESID 35 DATA SEQUENCE GLSKPLLELM PTLGTDAFTF SPIRESTVSR AMTRRYFADL DAHAETDIVI DATA SEQUENCE VGAGSCGLSA AYVLSTLRPD LRITIVEAGV APGGGAWLGG QLFSAMVMRK DATA SEQUENCE PADVFLDEVG VPYEDEGDYV VVKHAALFTS TVLSKVLQRP NVKLFNATTV DATA SEQUENCE EDLITRKHXX XXXXXXXXXX XXXXAKVRIA GVVTNWTLVS MHHDDQSXMD DATA SEQUENCE PNTINAPVII STTGHDGPFG AFSVKRLVSM KQMERLNGMR GLDMQSAEDA DATA SEQUENCE IVNNTREIVP GLIVGGMELS EIDGANRMGP TFGAMALSGV KAAHEAIRVF DATA SEQUENCE DLRKAQND 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 35 G HA2 0.000 nan 3.960 nan 0.000 0.244 35 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 35 G C 0.000 174.895 174.900 -0.009 0.000 0.946 35 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 36 L N 0.376 121.593 121.223 -0.010 0.000 2.505 36 L HA 0.517 4.857 4.340 0.000 0.000 0.226 36 L C 1.436 178.302 176.870 -0.008 0.000 1.211 36 L CA -0.435 54.399 54.840 -0.010 0.000 0.828 36 L CB 0.577 42.629 42.059 -0.012 0.000 1.331 36 L HN 0.733 nan 8.230 nan 0.000 0.513 37 S N -1.442 114.254 115.700 -0.007 0.000 2.646 37 S HA 0.260 4.730 4.470 0.000 0.000 0.276 37 S C 0.503 175.100 174.600 -0.006 0.000 1.222 37 S CA -0.841 57.356 58.200 -0.005 0.000 1.014 37 S CB 1.575 64.774 63.200 -0.002 0.000 0.991 37 S HN 0.494 nan 8.310 nan 0.000 0.533 38 K N 0.937 121.334 120.400 -0.004 0.000 2.057 38 K HA -0.027 4.293 4.320 0.000 0.000 0.207 38 K C -0.991 175.606 176.600 -0.004 0.000 1.049 38 K CA 1.448 57.732 56.287 -0.004 0.000 0.931 38 K CB -1.349 31.149 32.500 -0.003 0.000 0.714 38 K HN 0.471 nan 8.250 nan 0.000 0.440 39 P HA -0.186 nan 4.420 nan 0.000 0.215 39 P C 1.313 178.611 177.300 -0.002 0.000 1.153 39 P CA 0.945 64.045 63.100 0.001 0.000 0.853 39 P CB 0.117 31.820 31.700 0.005 0.000 0.788 40 L N -1.236 119.984 121.223 -0.006 0.000 2.072 40 L HA -0.069 4.271 4.340 0.000 0.000 0.205 40 L C 2.162 179.020 176.870 -0.020 0.000 1.079 40 L CA 1.625 56.457 54.840 -0.013 0.000 0.752 40 L CB -1.264 40.787 42.059 -0.013 0.000 0.906 40 L HN -0.138 nan 8.230 nan 0.000 0.436 41 L N -0.591 120.623 121.223 -0.016 0.000 2.046 41 L HA -0.226 4.114 4.340 0.000 0.000 0.208 41 L C 2.468 179.328 176.870 -0.017 0.000 1.077 41 L CA 1.547 56.376 54.840 -0.018 0.000 0.747 41 L CB -0.557 41.494 42.059 -0.013 0.000 0.896 41 L HN 0.358 nan 8.230 nan 0.000 0.432 42 E N -0.314 119.879 120.200 -0.012 0.000 2.204 42 E HA -0.233 4.117 4.350 0.000 0.000 0.194 42 E C 2.000 178.594 176.600 -0.010 0.000 0.989 42 E CA 0.826 57.220 56.400 -0.009 0.000 0.824 42 E CB -0.004 29.694 29.700 -0.004 0.000 0.756 42 E HN 0.279 nan 8.360 nan 0.000 0.477 43 L N 0.215 121.428 121.223 -0.016 0.000 2.162 43 L HA -0.028 4.312 4.340 0.000 0.000 0.205 43 L C 2.001 178.839 176.870 -0.053 0.000 1.086 43 L CA 1.346 56.173 54.840 -0.022 0.000 0.778 43 L CB -0.193 41.852 42.059 -0.023 0.000 0.928 43 L HN 0.090 nan 8.230 nan 0.000 0.446 44 M N 0.061 119.624 119.600 -0.061 0.000 2.088 44 M HA -0.217 4.263 4.480 0.000 0.000 0.256 44 M C -0.212 176.045 176.300 -0.072 0.000 1.071 44 M CA 2.587 57.839 55.300 -0.080 0.000 1.097 44 M CB -1.688 30.876 32.600 -0.060 0.000 1.315 44 M HN 0.168 nan 8.290 nan 0.000 0.406 45 P HA -0.114 nan 4.420 nan 0.000 0.220 45 P C 1.037 178.322 177.300 -0.025 0.000 1.144 45 P CA 1.276 64.358 63.100 -0.030 0.000 0.800 45 P CB -0.227 31.462 31.700 -0.018 0.000 0.772 46 T N -0.558 113.982 114.554 -0.023 0.000 2.896 46 T HA 0.031 4.381 4.350 0.000 0.000 0.263 46 T C 0.794 175.492 174.700 -0.004 0.000 1.050 46 T CA 0.317 62.426 62.100 0.014 0.000 1.140 46 T CB -0.584 68.320 68.868 0.060 0.000 0.877 46 T HN 0.042 nan 8.240 nan 0.000 0.457 47 L N 1.822 122.965 121.223 -0.132 0.000 2.584 47 L HA 0.330 4.670 4.340 0.000 0.000 0.272 47 L C 1.517 178.319 176.870 -0.113 0.000 1.195 47 L CA 0.406 55.089 54.840 -0.261 0.000 0.920 47 L CB -0.229 41.609 42.059 -0.369 0.000 1.173 47 L HN 0.508 nan 8.230 nan 0.000 0.489 48 G N 1.821 110.589 108.800 -0.052 0.000 2.168 48 G HA2 -0.207 3.753 3.960 0.000 0.000 0.197 48 G HA3 -0.207 3.753 3.960 0.000 0.000 0.197 48 G C 0.146 175.060 174.900 0.023 0.000 0.997 48 G CA -0.003 45.090 45.100 -0.011 0.000 0.658 48 G HN 0.806 nan 8.290 nan 0.000 0.513 49 T N -2.977 111.609 114.554 0.052 0.000 2.916 49 T HA 0.600 4.950 4.350 0.000 0.000 0.292 49 T C 0.582 175.325 174.700 0.072 0.000 1.055 49 T CA 0.222 62.352 62.100 0.051 0.000 1.009 49 T CB 2.038 70.928 68.868 0.036 0.000 1.118 49 T HN -0.167 nan 8.240 nan 0.000 0.497 50 D N 0.864 121.290 120.400 0.043 0.000 2.271 50 D HA -0.097 4.543 4.640 0.000 0.000 0.207 50 D C 2.156 178.467 176.300 0.019 0.000 0.983 50 D CA 1.439 55.457 54.000 0.030 0.000 0.878 50 D CB -0.348 40.461 40.800 0.014 0.000 0.920 50 D HN 0.762 nan 8.370 nan 0.000 0.479 51 A N 0.719 123.558 122.820 0.031 0.000 1.969 51 A HA -0.117 4.203 4.320 0.000 0.000 0.218 51 A C 0.992 178.582 177.584 0.010 0.000 1.169 51 A CA 0.210 52.257 52.037 0.017 0.000 0.635 51 A CB -0.517 18.499 19.000 0.027 0.000 0.810 51 A HN 0.200 nan 8.150 nan 0.000 0.445 52 F N 0.698 120.607 119.950 -0.069 0.000 2.456 52 F HA 0.503 5.030 4.527 0.000 0.000 0.358 52 F C 0.202 175.933 175.800 -0.115 0.000 1.095 52 F CA 0.740 58.671 58.000 -0.115 0.000 1.216 52 F CB 0.828 39.742 39.000 -0.143 0.000 1.125 52 F HN -0.027 nan 8.300 nan 0.000 0.549 53 T N 6.532 120.220 114.554 -1.443 0.000 3.159 53 T HA 0.375 4.725 4.350 0.000 0.000 0.343 53 T C -1.095 173.000 174.700 -1.009 0.000 1.364 53 T CA -0.551 60.920 62.100 -1.049 0.000 1.102 53 T CB 0.143 68.769 68.868 -0.403 0.000 1.263 53 T HN 0.388 nan 8.240 nan 0.000 0.477 54 F N 2.399 121.976 119.950 -0.622 0.000 2.410 54 F HA 0.490 5.017 4.527 0.000 0.000 0.334 54 F C 1.631 177.327 175.800 -0.172 0.000 1.134 54 F CA -0.099 57.734 58.000 -0.279 0.000 1.227 54 F CB 1.016 39.961 39.000 -0.092 0.000 1.194 54 F HN 0.459 nan 8.300 nan 0.000 0.571 55 S N 2.045 117.817 115.700 0.121 0.000 2.580 55 S HA 0.152 4.622 4.470 0.000 0.000 0.266 55 S C -2.025 172.605 174.600 0.049 0.000 1.354 55 S CA -0.983 57.247 58.200 0.051 0.000 1.008 55 S CB 0.004 63.236 63.200 0.053 0.000 0.898 55 S HN 0.316 nan 8.310 nan 0.000 0.555 56 P HA 0.473 nan 4.420 nan 0.000 0.271 56 P C -0.755 176.549 177.300 0.007 0.000 1.238 56 P CA -0.236 62.870 63.100 0.009 0.000 0.794 56 P CB 0.340 32.042 31.700 0.002 0.000 0.959 57 I N -0.926 119.642 120.570 -0.003 0.000 2.836 57 I HA 0.439 4.609 4.170 0.000 0.000 0.298 57 I C -1.780 174.329 176.117 -0.014 0.000 1.600 57 I CA -0.719 60.575 61.300 -0.011 0.000 0.972 57 I CB 2.077 40.062 38.000 -0.025 0.000 1.385 57 I HN 0.211 nan 8.210 nan 0.000 0.520 58 R N 3.480 123.972 120.500 -0.013 0.000 2.513 58 R HA 0.619 4.959 4.340 0.000 0.000 0.301 58 R C 0.351 176.642 176.300 -0.016 0.000 0.968 58 R CA -0.226 55.867 56.100 -0.013 0.000 0.872 58 R CB 1.482 31.777 30.300 -0.008 0.000 1.177 58 R HN 0.642 nan 8.270 nan 0.000 0.444 59 E N 1.045 121.233 120.200 -0.020 0.000 2.108 59 E HA -0.290 4.060 4.350 0.000 0.000 0.203 59 E C 1.312 177.902 176.600 -0.017 0.000 1.022 59 E CA 2.688 59.074 56.400 -0.022 0.000 0.823 59 E CB -0.087 29.599 29.700 -0.024 0.000 0.744 59 E HN 0.791 nan 8.360 nan 0.000 0.456 60 S N -0.517 115.176 115.700 -0.012 0.000 2.419 60 S HA -0.194 4.276 4.470 0.000 0.000 0.235 60 S C 1.991 176.590 174.600 -0.002 0.000 1.019 60 S CA 1.567 59.763 58.200 -0.007 0.000 0.982 60 S CB -0.676 62.521 63.200 -0.005 0.000 0.789 60 S HN 0.199 nan 8.310 nan 0.000 0.490 61 T N 2.137 116.690 114.554 -0.003 0.000 2.777 61 T HA 0.009 4.359 4.350 0.000 0.000 0.266 61 T C 1.879 176.581 174.700 0.004 0.000 1.040 61 T CA 1.385 63.486 62.100 0.003 0.000 1.141 61 T CB -0.458 68.410 68.868 0.000 0.000 0.868 61 T HN 0.341 nan 8.240 nan 0.000 0.444 62 V N 1.144 121.055 119.914 -0.005 0.000 2.379 62 V HA -0.120 4.000 4.120 0.000 0.000 0.245 62 V C 2.687 178.781 176.094 0.000 0.000 1.044 62 V CA 1.748 64.044 62.300 -0.007 0.000 1.036 62 V CB -0.784 31.025 31.823 -0.023 0.000 0.664 62 V HN 0.484 nan 8.190 nan 0.000 0.453 63 S N 0.010 115.708 115.700 -0.003 0.000 2.356 63 S HA -0.235 4.235 4.470 0.000 0.000 0.223 63 S C 2.216 176.828 174.600 0.020 0.000 1.032 63 S CA 1.799 59.999 58.200 0.000 0.000 1.005 63 S CB -0.217 62.979 63.200 -0.006 0.000 0.867 63 S HN 0.556 nan 8.310 nan 0.000 0.449 64 R N 0.662 121.176 120.500 0.023 0.000 2.096 64 R HA 0.048 4.388 4.340 0.000 0.000 0.235 64 R C 2.673 179.006 176.300 0.056 0.000 1.127 64 R CA 1.217 57.340 56.100 0.039 0.000 0.968 64 R CB -0.617 29.701 30.300 0.029 0.000 0.861 64 R HN 0.507 nan 8.270 nan 0.000 0.440 65 A N 0.969 123.816 122.820 0.044 0.000 1.908 65 A HA -0.213 4.107 4.320 0.000 0.000 0.218 65 A C 2.144 179.771 177.584 0.072 0.000 1.181 65 A CA 1.616 53.684 52.037 0.052 0.000 0.627 65 A CB -0.406 18.615 19.000 0.034 0.000 0.818 65 A HN 0.205 nan 8.150 nan 0.000 0.445 66 M N -0.626 119.013 119.600 0.066 0.000 2.160 66 M HA -0.094 4.386 4.480 0.000 0.000 0.264 66 M C 2.508 178.898 176.300 0.149 0.000 1.073 66 M CA 1.910 57.263 55.300 0.088 0.000 1.142 66 M CB -0.739 31.887 32.600 0.042 0.000 1.358 66 M HN 0.666 nan 8.290 nan 0.000 0.422 67 T N -1.113 113.519 114.554 0.131 0.000 2.821 67 T HA -0.159 4.191 4.350 0.000 0.000 0.267 67 T C 1.862 176.717 174.700 0.260 0.000 1.046 67 T CA 1.233 63.447 62.100 0.191 0.000 1.139 67 T CB -0.474 68.467 68.868 0.122 0.000 0.871 67 T HN 0.334 nan 8.240 nan 0.000 0.454 68 R N 0.974 121.594 120.500 0.200 0.000 2.091 68 R HA -0.033 4.307 4.340 0.000 0.000 0.238 68 R C 2.814 179.280 176.300 0.275 0.000 1.136 68 R CA 1.359 57.602 56.100 0.238 0.000 0.959 68 R CB -0.118 30.276 30.300 0.155 0.000 0.856 68 R HN 0.429 nan 8.270 nan 0.000 0.437 69 R N -1.389 119.236 120.500 0.208 0.000 2.073 69 R HA -0.127 4.213 4.340 0.000 0.000 0.229 69 R C 2.135 178.541 176.300 0.176 0.000 1.120 69 R CA 1.353 57.547 56.100 0.157 0.000 0.967 69 R CB -0.394 29.979 30.300 0.122 0.000 0.862 69 R HN 0.271 nan 8.270 nan 0.000 0.436 70 Y N 0.604 120.995 120.300 0.153 0.000 2.274 70 Y HA -0.239 4.311 4.550 -0.000 0.000 0.290 70 Y C 1.939 177.980 175.900 0.235 0.000 1.145 70 Y CA 1.405 59.622 58.100 0.196 0.000 1.203 70 Y CB -0.215 38.383 38.460 0.230 0.000 0.984 70 Y HN 0.043 nan 8.280 nan 0.000 0.533 71 F N -0.039 120.044 119.950 0.221 0.000 2.186 71 F HA -0.116 4.411 4.527 -0.000 0.000 0.299 71 F C 2.204 178.055 175.800 0.085 0.000 1.090 71 F CA 1.372 59.460 58.000 0.146 0.000 1.307 71 F CB -0.506 38.573 39.000 0.132 0.000 1.019 71 F HN -0.003 nan 8.300 nan 0.000 0.489 72 A N 0.619 123.222 122.820 -0.362 0.000 1.877 72 A HA -0.204 4.116 4.320 0.000 0.000 0.216 72 A C 1.953 179.378 177.584 -0.265 0.000 1.186 72 A CA 2.021 53.792 52.037 -0.443 0.000 0.620 72 A CB -1.046 17.867 19.000 -0.144 0.000 0.822 72 A HN 0.502 nan 8.150 nan 0.000 0.443 73 D N -0.270 120.051 120.400 -0.132 0.000 2.097 73 D HA -0.123 4.517 4.640 0.000 0.000 0.195 73 D C 1.832 178.221 176.300 0.149 0.000 0.989 73 D CA 1.014 55.018 54.000 0.006 0.000 0.827 73 D CB -0.439 40.217 40.800 -0.241 0.000 0.966 73 D HN 0.259 nan 8.370 nan 0.000 0.456 74 L N 1.326 122.533 121.223 -0.027 0.000 2.012 74 L HA -0.164 4.176 4.340 0.000 0.000 0.210 74 L C 1.996 178.826 176.870 -0.067 0.000 1.073 74 L CA 1.627 56.438 54.840 -0.049 0.000 0.748 74 L CB -0.794 41.261 42.059 -0.007 0.000 0.891 74 L HN -0.060 nan 8.230 nan 0.000 0.431 75 D N -0.844 119.412 120.400 -0.240 0.000 2.078 75 D HA -0.162 4.478 4.640 0.000 0.000 0.193 75 D C 2.128 178.349 176.300 -0.131 0.000 0.990 75 D CA 1.540 55.398 54.000 -0.237 0.000 0.827 75 D CB 0.042 40.487 40.800 -0.592 0.000 0.975 75 D HN 0.270 nan 8.370 nan 0.000 0.451 76 A N -0.025 122.709 122.820 -0.145 0.000 1.908 76 A HA -0.193 4.127 4.320 0.000 0.000 0.218 76 A C 2.081 179.573 177.584 -0.153 0.000 1.181 76 A CA 1.491 53.445 52.037 -0.138 0.000 0.627 76 A CB -0.864 18.042 19.000 -0.157 0.000 0.818 76 A HN 0.462 nan 8.150 nan 0.000 0.445 77 H N -1.025 118.035 119.070 -0.018 0.000 2.548 77 H HA 0.243 4.799 4.556 0.000 0.000 0.265 77 H C 2.302 177.618 175.328 -0.021 0.000 0.969 77 H CA 0.631 56.697 56.048 0.030 0.000 1.155 77 H CB -0.021 29.854 29.762 0.187 0.000 1.394 77 H HN 0.566 nan 8.280 nan 0.000 0.570 78 A N 1.088 123.926 122.820 0.030 0.000 2.032 78 A HA -0.171 4.149 4.320 0.000 0.000 0.221 78 A C 0.981 178.560 177.584 -0.008 0.000 1.165 78 A CA 1.288 53.316 52.037 -0.014 0.000 0.645 78 A CB -0.016 18.972 19.000 -0.019 0.000 0.807 78 A HN 0.239 nan 8.150 nan 0.000 0.453 79 E N -1.013 119.180 120.200 -0.011 0.000 2.235 79 E HA 0.513 4.863 4.350 0.000 0.000 0.252 79 E C -0.442 176.146 176.600 -0.020 0.000 0.886 79 E CA -0.119 56.274 56.400 -0.011 0.000 0.767 79 E CB 1.194 30.883 29.700 -0.018 0.000 1.205 79 E HN 0.181 nan 8.360 nan 0.000 0.421 80 T N 1.774 116.337 114.554 0.015 0.000 2.858 80 T HA 0.338 4.688 4.350 0.000 0.000 0.285 80 T C -0.014 174.731 174.700 0.076 0.000 1.052 80 T CA -0.474 61.638 62.100 0.021 0.000 1.009 80 T CB 0.991 69.914 68.868 0.092 0.000 1.241 80 T HN 0.328 nan 8.240 nan 0.000 0.542 81 D N 0.195 120.656 120.400 0.102 0.000 2.269 81 D HA 0.296 4.936 4.640 0.000 0.000 0.220 81 D C 0.246 176.704 176.300 0.265 0.000 0.962 81 D CA 0.881 55.023 54.000 0.237 0.000 0.884 81 D CB 0.518 41.398 40.800 0.132 0.000 1.023 81 D HN 0.434 nan 8.370 nan 0.000 0.484 82 I N 1.345 121.995 120.570 0.133 0.000 2.512 82 I HA 0.183 4.353 4.170 0.000 0.000 0.287 82 I C -0.990 175.188 176.117 0.101 0.000 1.069 82 I CA -0.677 60.693 61.300 0.117 0.000 1.056 82 I CB 3.030 41.062 38.000 0.054 0.000 1.229 82 I HN -0.359 nan 8.210 nan 0.000 0.429 83 V N 7.134 127.108 119.914 0.099 0.000 2.483 83 V HA 0.495 4.615 4.120 0.000 0.000 0.295 83 V C -0.042 176.098 176.094 0.077 0.000 1.035 83 V CA -0.453 61.902 62.300 0.091 0.000 0.896 83 V CB 2.115 33.985 31.823 0.079 0.000 0.986 83 V HN 0.462 nan 8.190 nan 0.000 0.447 84 I N 4.622 125.236 120.570 0.073 0.000 2.410 84 I HA 0.392 4.562 4.170 0.000 0.000 0.286 84 I C -0.593 175.559 176.117 0.059 0.000 1.009 84 I CA -0.692 60.647 61.300 0.064 0.000 1.111 84 I CB 1.993 40.029 38.000 0.061 0.000 1.262 84 I HN 0.286 nan 8.210 nan 0.000 0.443 85 V N 5.322 125.268 119.914 0.054 0.000 2.383 85 V HA 0.702 4.822 4.120 0.000 0.000 0.275 85 V C 0.574 176.696 176.094 0.047 0.000 1.036 85 V CA -0.423 61.900 62.300 0.040 0.000 0.889 85 V CB 0.839 32.683 31.823 0.034 0.000 0.985 85 V HN 1.047 nan 8.190 nan 0.000 0.459 86 G N 4.179 113.004 108.800 0.043 0.000 3.292 86 G HA2 0.183 4.143 3.960 0.000 0.000 0.636 86 G HA3 0.183 4.143 3.960 0.000 0.000 0.636 86 G C -0.031 174.901 174.900 0.054 0.000 1.069 86 G CA -0.305 44.824 45.100 0.049 0.000 0.890 86 G HN 1.599 nan 8.290 nan 0.000 0.427 87 A N 2.121 124.977 122.820 0.059 0.000 3.197 87 A HA 0.737 5.057 4.320 0.000 0.000 0.263 87 A C 1.422 179.033 177.584 0.044 0.000 1.524 87 A CA 1.088 53.158 52.037 0.055 0.000 1.176 87 A CB -0.274 18.762 19.000 0.060 0.000 1.096 87 A HN 2.003 nan 8.150 nan 0.000 0.655 88 G N -0.335 108.494 108.800 0.047 0.000 2.531 88 G HA2 0.370 4.330 3.960 0.000 0.000 0.281 88 G HA3 0.370 4.330 3.960 0.000 0.000 0.281 88 G C 1.332 176.271 174.900 0.064 0.000 1.382 88 G CA 0.406 45.531 45.100 0.042 0.000 1.045 88 G HN 0.749 nan 8.290 nan 0.000 0.533 89 S N -1.451 114.318 115.700 0.115 0.000 2.365 89 S HA -0.273 4.197 4.470 0.000 0.000 0.225 89 S C 2.386 177.092 174.600 0.176 0.000 1.039 89 S CA 1.849 60.183 58.200 0.224 0.000 1.033 89 S CB -1.161 62.226 63.200 0.312 0.000 0.887 89 S HN 0.656 nan 8.310 nan 0.000 0.447 90 C N 2.287 121.652 119.300 0.107 0.000 2.436 90 C HA 0.134 4.594 4.460 0.000 0.000 0.277 90 C C 3.080 178.104 174.990 0.057 0.000 1.241 90 C CA 0.921 59.974 59.018 0.058 0.000 1.721 90 C CB -1.878 25.884 27.740 0.037 0.000 2.043 90 C HN 0.704 nan 8.230 nan 0.000 0.472 91 G N 0.356 109.193 108.800 0.062 0.000 2.459 91 G HA2 -0.181 3.779 3.960 0.000 0.000 0.217 91 G HA3 -0.181 3.779 3.960 0.000 0.000 0.217 91 G C 1.626 176.571 174.900 0.075 0.000 1.183 91 G CA 1.094 46.231 45.100 0.062 0.000 0.776 91 G HN 0.597 nan 8.290 nan 0.000 0.552 92 L N 0.703 121.972 121.223 0.076 0.000 2.127 92 L HA -0.127 4.213 4.340 0.000 0.000 0.211 92 L C 3.191 180.148 176.870 0.146 0.000 1.089 92 L CA 1.205 56.093 54.840 0.080 0.000 0.757 92 L CB -0.258 41.816 42.059 0.025 0.000 0.899 92 L HN 0.203 nan 8.230 nan 0.000 0.434 93 S N -0.452 115.342 115.700 0.157 0.000 2.357 93 S HA -0.114 4.356 4.470 0.000 0.000 0.221 93 S C 2.201 176.913 174.600 0.187 0.000 1.031 93 S CA 1.072 59.390 58.200 0.197 0.000 0.982 93 S CB -0.220 62.917 63.200 -0.105 0.000 0.853 93 S HN 0.505 nan 8.310 nan 0.000 0.458 94 A N 1.796 124.673 122.820 0.095 0.000 1.883 94 A HA 0.008 4.328 4.320 0.000 0.000 0.217 94 A C 2.363 180.014 177.584 0.111 0.000 1.186 94 A CA 1.883 53.972 52.037 0.087 0.000 0.624 94 A CB -1.225 17.810 19.000 0.058 0.000 0.822 94 A HN 0.519 nan 8.150 nan 0.000 0.444 95 A N -1.363 121.525 122.820 0.114 0.000 1.892 95 A HA -0.183 4.137 4.320 0.000 0.000 0.218 95 A C 2.166 179.818 177.584 0.114 0.000 1.188 95 A CA 1.887 53.981 52.037 0.094 0.000 0.631 95 A CB -0.932 18.120 19.000 0.086 0.000 0.822 95 A HN 0.809 nan 8.150 nan 0.000 0.447 96 Y N 0.681 121.029 120.300 0.079 0.000 2.097 96 Y HA -0.201 4.349 4.550 0.000 0.000 0.282 96 Y C 2.367 178.326 175.900 0.100 0.000 1.152 96 Y CA 2.128 60.282 58.100 0.090 0.000 1.136 96 Y CB -0.458 38.096 38.460 0.156 0.000 0.975 96 Y HN 0.064 nan 8.280 nan 0.000 0.498 97 V N 0.062 120.067 119.914 0.153 0.000 2.295 97 V HA -0.276 3.844 4.120 0.000 0.000 0.246 97 V C 2.351 178.414 176.094 -0.050 0.000 1.049 97 V CA 1.758 64.087 62.300 0.048 0.000 1.024 97 V CB -0.995 30.939 31.823 0.184 0.000 0.648 97 V HN 0.459 nan 8.190 nan 0.000 0.447 98 L N 1.202 122.417 121.223 -0.014 0.000 1.994 98 L HA -0.156 4.184 4.340 0.000 0.000 0.208 98 L C 2.761 179.577 176.870 -0.090 0.000 1.071 98 L CA 2.570 57.386 54.840 -0.041 0.000 0.745 98 L CB -0.800 41.248 42.059 -0.018 0.000 0.892 98 L HN 0.520 nan 8.230 nan 0.000 0.431 99 S N -2.908 112.733 115.700 -0.098 0.000 2.419 99 S HA -0.165 4.305 4.470 0.000 0.000 0.233 99 S C 1.802 176.309 174.600 -0.154 0.000 1.016 99 S CA 1.512 59.645 58.200 -0.112 0.000 0.974 99 S CB -1.018 62.131 63.200 -0.086 0.000 0.786 99 S HN 0.527 nan 8.310 nan 0.000 0.492 100 T N 2.438 116.850 114.554 -0.238 0.000 2.896 100 T HA 0.257 4.607 4.350 0.000 0.000 0.263 100 T C 1.654 176.264 174.700 -0.150 0.000 1.050 100 T CA 1.029 62.978 62.100 -0.251 0.000 1.140 100 T CB -0.332 68.264 68.868 -0.454 0.000 0.877 100 T HN 0.308 nan 8.240 nan 0.000 0.457 101 L N 0.007 121.157 121.223 -0.121 0.000 2.240 101 L HA 0.125 4.465 4.340 0.000 0.000 0.211 101 L C 0.976 177.799 176.870 -0.078 0.000 1.106 101 L CA 0.715 55.511 54.840 -0.073 0.000 0.793 101 L CB 0.071 42.108 42.059 -0.037 0.000 0.927 101 L HN -0.063 nan 8.230 nan 0.000 0.446 102 R N -0.477 119.962 120.500 -0.102 0.000 2.651 102 R HA 0.245 4.585 4.340 0.000 0.000 0.282 102 R C -2.071 174.160 176.300 -0.114 0.000 1.565 102 R CA -1.814 54.215 56.100 -0.119 0.000 1.661 102 R CB 0.313 30.510 30.300 -0.171 0.000 1.189 102 R HN -0.058 nan 8.270 nan 0.000 0.621 103 P HA -0.136 nan 4.420 nan 0.000 0.225 103 P C 0.839 178.093 177.300 -0.077 0.000 1.148 103 P CA 1.016 64.069 63.100 -0.079 0.000 0.779 103 P CB 0.336 31.998 31.700 -0.063 0.000 0.780 104 D N -0.699 119.649 120.400 -0.087 0.000 2.224 104 D HA -0.081 4.559 4.640 0.000 0.000 0.205 104 D C 0.675 176.912 176.300 -0.104 0.000 0.965 104 D CA 0.568 54.518 54.000 -0.082 0.000 0.852 104 D CB -0.543 40.214 40.800 -0.072 0.000 0.947 104 D HN 0.191 nan 8.370 nan 0.000 0.494 105 L N 0.765 121.894 121.223 -0.157 0.000 2.350 105 L HA 0.315 4.655 4.340 0.000 0.000 0.275 105 L C 0.838 177.637 176.870 -0.118 0.000 1.099 105 L CA -0.799 53.925 54.840 -0.192 0.000 0.808 105 L CB 1.263 43.102 42.059 -0.367 0.000 1.149 105 L HN -0.148 nan 8.230 nan 0.000 0.442 106 R N 3.318 123.766 120.500 -0.087 0.000 2.216 106 R HA 0.459 4.799 4.340 0.000 0.000 0.332 106 R C -0.938 175.365 176.300 0.006 0.000 1.056 106 R CA -0.358 55.705 56.100 -0.062 0.000 0.901 106 R CB 0.422 30.637 30.300 -0.142 0.000 1.039 106 R HN 0.565 nan 8.270 nan 0.000 0.456 107 I N 4.276 124.876 120.570 0.051 0.000 2.312 107 I HA 0.189 4.359 4.170 0.000 0.000 0.290 107 I C -0.269 175.938 176.117 0.150 0.000 1.008 107 I CA -0.506 60.840 61.300 0.076 0.000 1.226 107 I CB 2.070 40.084 38.000 0.024 0.000 1.371 107 I HN 0.560 nan 8.210 nan 0.000 0.468 108 T N 7.325 121.982 114.554 0.171 0.000 2.770 108 T HA 0.517 4.867 4.350 0.000 0.000 0.297 108 T C 0.027 174.792 174.700 0.109 0.000 0.997 108 T CA -0.301 61.899 62.100 0.166 0.000 0.949 108 T CB 0.494 69.545 68.868 0.304 0.000 0.941 108 T HN 0.274 nan 8.240 nan 0.000 0.457 109 I N 3.501 124.107 120.570 0.059 0.000 2.297 109 I HA 0.280 4.450 4.170 0.000 0.000 0.291 109 I C -0.136 176.045 176.117 0.106 0.000 1.033 109 I CA -0.816 60.523 61.300 0.065 0.000 1.253 109 I CB 1.060 39.080 38.000 0.034 0.000 1.396 109 I HN 0.260 nan 8.210 nan 0.000 0.476 110 V N 5.809 125.783 119.914 0.100 0.000 2.348 110 V HA 0.252 4.372 4.120 0.000 0.000 0.270 110 V C 0.044 176.181 176.094 0.071 0.000 1.037 110 V CA -0.413 61.947 62.300 0.099 0.000 0.872 110 V CB 1.147 32.989 31.823 0.032 0.000 1.002 110 V HN 0.639 nan 8.190 nan 0.000 0.464 111 E N 4.264 124.522 120.200 0.097 0.000 2.158 111 E HA 0.670 5.020 4.350 0.000 0.000 0.271 111 E C 0.634 177.286 176.600 0.087 0.000 0.911 111 E CA -0.064 56.387 56.400 0.086 0.000 0.767 111 E CB 1.898 31.658 29.700 0.099 0.000 1.120 111 E HN 0.550 nan 8.360 nan 0.000 0.405 112 A N 3.838 126.695 122.820 0.061 0.000 1.898 112 A HA 0.157 4.477 4.320 0.000 0.000 0.216 112 A C 1.276 178.908 177.584 0.079 0.000 1.181 112 A CA 1.257 53.327 52.037 0.056 0.000 0.620 112 A CB -0.882 18.135 19.000 0.028 0.000 0.819 112 A HN 0.601 nan 8.150 nan 0.000 0.442 113 G N -1.774 107.079 108.800 0.088 0.000 2.507 113 G HA2 0.383 4.343 3.960 0.000 0.000 0.271 113 G HA3 0.383 4.343 3.960 0.000 0.000 0.271 113 G C 0.832 175.793 174.900 0.101 0.000 1.189 113 G CA 0.088 45.243 45.100 0.092 0.000 0.859 113 G HN 0.109 nan 8.290 nan 0.000 0.542 114 V N 1.130 121.093 119.914 0.081 0.000 2.407 114 V HA -0.002 4.118 4.120 0.000 0.000 0.248 114 V C 1.879 178.024 176.094 0.084 0.000 1.055 114 V CA 2.140 64.483 62.300 0.072 0.000 1.049 114 V CB -0.657 31.186 31.823 0.035 0.000 0.662 114 V HN 0.831 nan 8.190 nan 0.000 0.455 115 A N 1.167 124.043 122.820 0.094 0.000 2.271 115 A HA 0.685 5.005 4.320 0.000 0.000 0.317 115 A C -2.024 175.706 177.584 0.243 0.000 1.245 115 A CA -1.420 50.700 52.037 0.139 0.000 0.857 115 A CB 0.571 19.609 19.000 0.063 0.000 1.175 115 A HN 0.254 nan 8.150 nan 0.000 0.512 116 P HA 0.408 nan 4.420 nan 0.000 0.288 116 P C 0.847 178.350 177.300 0.338 0.000 1.291 116 P CA 1.057 64.296 63.100 0.231 0.000 0.766 116 P CB 0.603 32.396 31.700 0.155 0.000 1.242 117 G N -2.860 105.995 108.800 0.091 0.000 2.238 117 G HA2 -0.034 3.926 3.960 0.000 0.000 0.217 117 G HA3 -0.034 3.926 3.960 0.000 0.000 0.217 117 G C 0.739 175.551 174.900 -0.147 0.000 0.996 117 G CA 0.293 45.250 45.100 -0.238 0.000 0.632 117 G HN 0.926 nan 8.290 nan 0.000 0.503 118 G N -0.079 108.766 108.800 0.074 0.000 2.634 118 G HA2 0.163 4.123 3.960 0.000 0.000 0.309 118 G HA3 0.163 4.123 3.960 0.000 0.000 0.309 118 G C 1.303 176.278 174.900 0.124 0.000 1.265 118 G CA 1.719 46.873 45.100 0.090 0.000 0.998 118 G HN 1.990 nan 8.290 nan 0.000 0.551 119 G N -0.284 108.582 108.800 0.110 0.000 3.678 119 G HA2 0.633 4.593 3.960 0.000 0.000 0.287 119 G HA3 0.633 4.593 3.960 0.000 0.000 0.287 119 G C 0.550 175.588 174.900 0.231 0.000 1.280 119 G CA 1.148 46.347 45.100 0.164 0.000 1.118 119 G HN 1.741 nan 8.290 nan 0.000 0.563 120 A N -0.601 122.266 122.820 0.079 0.000 2.630 120 A HA 0.445 4.765 4.320 0.000 0.000 0.290 120 A C 0.872 178.353 177.584 -0.172 0.000 1.267 120 A CA -0.622 51.416 52.037 0.001 0.000 0.950 120 A CB -0.246 18.718 19.000 -0.061 0.000 1.144 120 A HN 0.525 nan 8.150 nan 0.000 0.527 121 W N -0.532 120.850 121.300 0.137 0.000 2.996 121 W HA 0.453 5.113 4.660 -0.000 0.000 0.270 121 W C 0.328 176.962 176.519 0.191 0.000 1.280 121 W CA -0.084 57.348 57.345 0.145 0.000 1.549 121 W CB 0.362 29.892 29.460 0.117 0.000 1.079 121 W HN 0.124 nan 8.180 nan 0.000 0.629 122 L N -1.528 119.893 121.223 0.330 0.000 2.277 122 L HA 0.747 5.087 4.340 0.000 0.000 0.254 122 L C 0.949 177.941 176.870 0.203 0.000 1.044 122 L CA -0.799 54.167 54.840 0.211 0.000 0.842 122 L CB 1.059 43.222 42.059 0.175 0.000 1.422 122 L HN -0.173 nan 8.230 nan 0.000 0.422 123 G N -0.785 108.108 108.800 0.155 0.000 3.329 123 G HA2 0.525 4.485 3.960 0.000 0.000 0.180 123 G HA3 0.525 4.485 3.960 0.000 0.000 0.180 123 G C -0.273 174.735 174.900 0.180 0.000 1.640 123 G CA 0.022 45.266 45.100 0.240 0.000 1.018 123 G HN 0.718 nan 8.290 nan 0.000 0.581 124 G N -1.856 107.030 108.800 0.144 0.000 2.389 124 G HA2 0.452 4.412 3.960 0.000 0.000 0.328 124 G HA3 0.452 4.412 3.960 0.000 0.000 0.328 124 G C 0.151 174.989 174.900 -0.103 0.000 1.133 124 G CA 0.267 45.399 45.100 0.053 0.000 0.891 124 G HN 0.845 nan 8.290 nan 0.000 0.485 125 Q N 0.331 120.013 119.800 -0.196 0.000 2.480 125 Q HA -0.204 4.136 4.340 0.000 0.000 0.265 125 Q C 0.689 176.245 176.000 -0.739 0.000 1.072 125 Q CA 1.071 56.617 55.803 -0.428 0.000 1.018 125 Q CB -1.349 27.122 28.738 -0.445 0.000 1.433 125 Q HN 0.911 nan 8.270 nan 0.000 0.513 126 L N -3.639 117.339 121.223 -0.408 0.000 4.950 126 L HA -0.256 4.084 4.340 0.000 0.000 0.413 126 L C -0.071 176.665 176.870 -0.223 0.000 1.020 126 L CA 0.605 55.277 54.840 -0.280 0.000 1.239 126 L CB -1.806 40.103 42.059 -0.250 0.000 2.004 126 L HN 0.212 nan 8.230 nan 0.000 0.658 127 F N -0.219 119.740 119.950 0.015 0.000 2.375 127 F HA 0.311 4.838 4.527 -0.000 0.000 0.313 127 F C 1.852 177.604 175.800 -0.080 0.000 1.176 127 F CA 0.340 58.328 58.000 -0.019 0.000 1.142 127 F CB 0.539 39.535 39.000 -0.006 0.000 1.275 127 F HN -0.212 nan 8.300 nan 0.000 0.544 128 S N -0.217 115.508 115.700 0.042 0.000 2.427 128 S HA 0.216 4.686 4.470 0.000 0.000 0.224 128 S C 0.809 175.285 174.600 -0.207 0.000 1.047 128 S CA 0.256 58.253 58.200 -0.337 0.000 0.953 128 S CB -0.247 62.604 63.200 -0.582 0.000 0.824 128 S HN 0.655 nan 8.310 nan 0.000 0.502 129 A N 2.604 125.402 122.820 -0.037 0.000 2.548 129 A HA 0.270 4.590 4.320 0.000 0.000 0.247 129 A C 0.021 177.636 177.584 0.052 0.000 1.067 129 A CA 0.287 52.338 52.037 0.023 0.000 0.757 129 A CB -0.430 18.603 19.000 0.054 0.000 0.996 129 A HN 0.526 nan 8.150 nan 0.000 0.504 130 M N 4.951 124.561 119.600 0.017 0.000 2.063 130 M HA 0.430 4.910 4.480 0.000 0.000 0.348 130 M C -1.323 175.015 176.300 0.063 0.000 1.180 130 M CA -0.334 54.946 55.300 -0.033 0.000 1.059 130 M CB 0.501 32.925 32.600 -0.294 0.000 1.544 130 M HN 0.382 nan 8.290 nan 0.000 0.447 131 V N 7.213 127.226 119.914 0.165 0.000 2.465 131 V HA 0.458 4.578 4.120 0.000 0.000 0.279 131 V C -0.027 176.147 176.094 0.135 0.000 1.045 131 V CA -0.171 62.217 62.300 0.147 0.000 0.938 131 V CB 1.621 33.479 31.823 0.060 0.000 0.986 131 V HN 0.913 nan 8.190 nan 0.000 0.467 132 M N 5.275 124.935 119.600 0.100 0.000 2.263 132 M HA 0.513 4.993 4.480 0.000 0.000 0.295 132 M C -0.459 175.879 176.300 0.063 0.000 1.028 132 M CA -0.552 54.773 55.300 0.042 0.000 0.921 132 M CB 2.552 35.127 32.600 -0.041 0.000 1.601 132 M HN 0.524 nan 8.290 nan 0.000 0.440 133 R N 1.762 122.291 120.500 0.047 0.000 2.539 133 R HA 0.339 4.679 4.340 0.000 0.000 0.275 133 R C -0.234 176.079 176.300 0.021 0.000 1.077 133 R CA -0.333 55.808 56.100 0.068 0.000 1.097 133 R CB 0.920 31.239 30.300 0.032 0.000 1.018 133 R HN 0.503 nan 8.270 nan 0.000 0.483 134 K N 2.727 123.139 120.400 0.020 0.000 2.258 134 K HA 0.076 4.396 4.320 0.000 0.000 0.264 134 K C -1.548 175.052 176.600 0.000 0.000 1.007 134 K CA -1.124 55.157 56.287 -0.010 0.000 0.941 134 K CB 0.439 32.932 32.500 -0.013 0.000 0.966 134 K HN 0.441 nan 8.250 nan 0.000 0.480 135 P HA 0.100 nan 4.420 nan 0.000 0.244 135 P C -0.072 177.233 177.300 0.008 0.000 1.632 135 P CA 0.107 63.208 63.100 0.001 0.000 0.944 135 P CB 0.141 31.848 31.700 0.011 0.000 1.569 136 A N 1.202 124.019 122.820 -0.006 0.000 2.239 136 A HA -0.106 4.214 4.320 0.000 0.000 0.209 136 A C 1.701 179.293 177.584 0.014 0.000 1.171 136 A CA 1.014 53.060 52.037 0.015 0.000 0.768 136 A CB -0.621 18.372 19.000 -0.012 0.000 0.790 136 A HN 0.302 nan 8.150 nan 0.000 0.478 137 D N -0.427 119.932 120.400 -0.069 0.000 2.323 137 D HA -0.055 4.585 4.640 0.000 0.000 0.209 137 D C 1.535 177.841 176.300 0.010 0.000 0.973 137 D CA 0.869 54.764 54.000 -0.175 0.000 0.874 137 D CB -0.636 39.944 40.800 -0.368 0.000 0.930 137 D HN 0.210 nan 8.370 nan 0.000 0.521 138 V N 0.439 120.391 119.914 0.064 0.000 2.343 138 V HA -0.207 3.913 4.120 0.000 0.000 0.247 138 V C 2.208 178.391 176.094 0.149 0.000 1.051 138 V CA 1.366 63.727 62.300 0.103 0.000 1.036 138 V CB -0.784 31.100 31.823 0.100 0.000 0.654 138 V HN 0.079 nan 8.190 nan 0.000 0.451 139 F N 0.173 120.148 119.950 0.041 0.000 2.163 139 F HA -0.071 4.456 4.527 0.000 0.000 0.297 139 F C 2.054 177.904 175.800 0.083 0.000 1.094 139 F CA 1.376 59.416 58.000 0.068 0.000 1.290 139 F CB -0.250 38.795 39.000 0.076 0.000 1.017 139 F HN 0.003 nan 8.300 nan 0.000 0.483 140 L N -0.099 121.179 121.223 0.091 0.000 2.127 140 L HA -0.254 4.086 4.340 0.000 0.000 0.211 140 L C 2.012 178.919 176.870 0.061 0.000 1.089 140 L CA 1.450 56.345 54.840 0.092 0.000 0.757 140 L CB -0.754 41.394 42.059 0.148 0.000 0.899 140 L HN 0.124 nan 8.230 nan 0.000 0.434 141 D N -0.553 119.900 120.400 0.090 0.000 2.123 141 D HA -0.177 4.463 4.640 0.000 0.000 0.200 141 D C 2.023 178.291 176.300 -0.053 0.000 0.976 141 D CA 0.873 54.911 54.000 0.063 0.000 0.831 141 D CB 0.012 40.871 40.800 0.098 0.000 0.974 141 D HN 0.217 nan 8.370 nan 0.000 0.469 142 E N 1.024 121.154 120.200 -0.116 0.000 2.097 142 E HA -0.161 4.189 4.350 0.000 0.000 0.196 142 E C 1.817 178.246 176.600 -0.285 0.000 1.000 142 E CA 1.277 57.585 56.400 -0.153 0.000 0.804 142 E CB -0.095 29.509 29.700 -0.160 0.000 0.740 142 E HN 0.250 nan 8.360 nan 0.000 0.454 143 V N -3.065 116.524 119.914 -0.542 0.000 3.647 143 V HA 0.433 4.553 4.120 0.000 0.000 0.279 143 V C 1.196 177.107 176.094 -0.304 0.000 1.314 143 V CA 0.351 62.288 62.300 -0.604 0.000 1.125 143 V CB -0.493 30.784 31.823 -0.912 0.000 0.907 143 V HN 0.321 nan 8.190 nan 0.000 0.434 144 G N 0.633 109.326 108.800 -0.180 0.000 2.314 144 G HA2 -0.174 3.786 3.960 0.000 0.000 0.292 144 G HA3 -0.174 3.786 3.960 0.000 0.000 0.292 144 G C -0.172 174.685 174.900 -0.073 0.000 1.059 144 G CA 0.309 45.350 45.100 -0.099 0.000 0.982 144 G HN 0.905 nan 8.290 nan 0.000 0.505 145 V N 2.493 122.397 119.914 -0.017 0.000 2.347 145 V HA 0.484 4.604 4.120 0.000 0.000 0.280 145 V C -0.857 175.296 176.094 0.098 0.000 1.021 145 V CA -1.399 60.933 62.300 0.054 0.000 0.847 145 V CB 1.773 33.691 31.823 0.158 0.000 0.990 145 V HN 0.385 nan 8.190 nan 0.000 0.444 146 P HA 0.278 nan 4.420 nan 0.000 0.271 146 P C -1.429 175.880 177.300 0.015 0.000 1.244 146 P CA 0.247 63.276 63.100 -0.118 0.000 0.793 146 P CB 0.739 32.383 31.700 -0.094 0.000 0.984 147 Y N -3.820 116.485 120.300 0.008 0.000 2.814 147 Y HA 0.483 5.033 4.550 0.000 0.000 0.348 147 Y C -1.444 174.451 175.900 -0.007 0.000 1.245 147 Y CA -1.246 56.859 58.100 0.008 0.000 1.086 147 Y CB 0.338 38.804 38.460 0.011 0.000 1.373 147 Y HN 0.284 nan 8.280 nan 0.000 0.451 148 E N 1.357 121.720 120.200 0.273 0.000 2.129 148 E HA 0.177 4.527 4.350 0.000 0.000 0.268 148 E C -1.523 175.163 176.600 0.143 0.000 0.900 148 E CA -0.955 55.529 56.400 0.140 0.000 0.755 148 E CB 1.583 31.321 29.700 0.063 0.000 1.117 148 E HN 0.488 nan 8.360 nan 0.000 0.410 149 D N 3.473 123.954 120.400 0.134 0.000 2.342 149 D HA -0.025 4.615 4.640 0.000 0.000 0.260 149 D C 0.105 176.324 176.300 -0.134 0.000 1.278 149 D CA 0.231 54.248 54.000 0.027 0.000 0.910 149 D CB 0.669 41.514 40.800 0.075 0.000 1.079 149 D HN 0.344 nan 8.370 nan 0.000 0.496 150 E N 2.406 122.388 120.200 -0.363 0.000 2.444 150 E HA 0.191 4.541 4.350 0.000 0.000 0.191 150 E C 1.163 177.509 176.600 -0.423 0.000 1.041 150 E CA 0.120 56.223 56.400 -0.495 0.000 0.883 150 E CB 0.730 29.841 29.700 -0.981 0.000 1.024 150 E HN 0.807 nan 8.360 nan 0.000 0.470 151 G N 1.626 110.260 108.800 -0.278 0.000 2.539 151 G HA2 -0.230 3.730 3.960 0.000 0.000 0.230 151 G HA3 -0.230 3.730 3.960 0.000 0.000 0.230 151 G C 0.501 175.348 174.900 -0.088 0.000 1.758 151 G CA 0.000 45.019 45.100 -0.136 0.000 1.433 151 G HN 0.200 nan 8.290 nan 0.000 0.494 152 D N 0.894 121.290 120.400 -0.006 0.000 2.355 152 D HA 0.277 4.917 4.640 0.000 0.000 0.218 152 D C 0.589 176.968 176.300 0.132 0.000 1.004 152 D CA 1.518 55.563 54.000 0.076 0.000 0.880 152 D CB 0.224 41.102 40.800 0.130 0.000 0.911 152 D HN 0.589 nan 8.370 nan 0.000 0.528 153 Y N -1.359 118.925 120.300 -0.026 0.000 2.588 153 Y HA 0.525 5.075 4.550 0.000 0.000 0.343 153 Y C -0.689 175.179 175.900 -0.053 0.000 1.065 153 Y CA -1.727 56.346 58.100 -0.045 0.000 1.038 153 Y CB 0.807 39.249 38.460 -0.029 0.000 1.297 153 Y HN -0.248 nan 8.280 nan 0.000 0.467 154 V N -0.190 119.687 119.914 -0.062 0.000 2.919 154 V HA 0.939 5.059 4.120 0.000 0.000 0.316 154 V C -1.169 174.957 176.094 0.052 0.000 1.077 154 V CA -1.209 61.000 62.300 -0.151 0.000 0.977 154 V CB 1.483 33.011 31.823 -0.490 0.000 1.039 154 V HN 0.798 nan 8.190 nan 0.000 0.441 155 V N 2.456 122.427 119.914 0.095 0.000 2.577 155 V HA 0.474 4.594 4.120 0.000 0.000 0.303 155 V C -0.238 175.949 176.094 0.156 0.000 1.042 155 V CA -0.517 61.872 62.300 0.148 0.000 0.872 155 V CB 1.837 33.764 31.823 0.174 0.000 0.998 155 V HN 0.824 nan 8.190 nan 0.000 0.423 156 V N 4.688 124.673 119.914 0.119 0.000 2.465 156 V HA 0.251 4.371 4.120 0.000 0.000 0.279 156 V C 1.534 177.697 176.094 0.114 0.000 1.045 156 V CA -0.310 62.069 62.300 0.132 0.000 0.938 156 V CB 1.317 33.201 31.823 0.102 0.000 0.986 156 V HN 0.958 nan 8.190 nan 0.000 0.467 157 K N 2.397 122.870 120.400 0.121 0.000 2.117 157 K HA -0.232 4.088 4.320 0.000 0.000 0.215 157 K C 0.605 177.305 176.600 0.167 0.000 1.053 157 K CA 1.925 58.286 56.287 0.123 0.000 0.935 157 K CB 0.003 32.572 32.500 0.115 0.000 0.719 157 K HN 0.784 nan 8.250 nan 0.000 0.460 158 H N -2.917 116.192 119.070 0.065 0.000 3.029 158 H HA 0.267 4.823 4.556 0.000 0.000 0.358 158 H C -0.026 175.332 175.328 0.050 0.000 1.129 158 H CA 0.155 56.246 56.048 0.072 0.000 1.230 158 H CB 2.014 31.829 29.762 0.088 0.000 1.827 158 H HN 0.085 nan 8.280 nan 0.000 0.530 159 A N 3.980 126.962 122.820 0.269 0.000 1.958 159 A HA -0.197 4.123 4.320 0.000 0.000 0.221 159 A C 2.293 180.002 177.584 0.208 0.000 1.178 159 A CA 2.329 54.418 52.037 0.088 0.000 0.642 159 A CB -0.899 18.067 19.000 -0.058 0.000 0.816 159 A HN 0.784 nan 8.150 nan 0.000 0.453 160 A N -0.866 122.227 122.820 0.455 0.000 2.024 160 A HA -0.059 4.261 4.320 0.000 0.000 0.220 160 A C 2.068 179.727 177.584 0.125 0.000 1.164 160 A CA 1.753 53.956 52.037 0.275 0.000 0.643 160 A CB -0.513 18.555 19.000 0.113 0.000 0.806 160 A HN 0.692 nan 8.150 nan 0.000 0.451 161 L N -1.619 119.673 121.223 0.114 0.000 2.056 161 L HA -0.049 4.291 4.340 0.000 0.000 0.207 161 L C 2.120 179.024 176.870 0.058 0.000 1.078 161 L CA 2.123 57.009 54.840 0.076 0.000 0.749 161 L CB -0.831 41.288 42.059 0.099 0.000 0.901 161 L HN 0.455 nan 8.230 nan 0.000 0.433 162 F N -0.099 119.811 119.950 -0.066 0.000 2.060 162 F HA -0.182 4.345 4.527 0.000 0.000 0.295 162 F C 2.313 178.023 175.800 -0.150 0.000 1.120 162 F CA 2.208 60.144 58.000 -0.107 0.000 1.205 162 F CB -0.850 38.064 39.000 -0.142 0.000 0.986 162 F HN 0.049 nan 8.300 nan 0.000 0.470 163 T N 0.203 114.639 114.554 -0.197 0.000 2.684 163 T HA -0.238 4.112 4.350 0.000 0.000 0.267 163 T C 2.268 176.742 174.700 -0.376 0.000 1.036 163 T CA 2.083 63.916 62.100 -0.445 0.000 1.148 163 T CB -0.820 67.581 68.868 -0.779 0.000 0.863 163 T HN 0.508 nan 8.240 nan 0.000 0.436 164 S N 1.279 116.871 115.700 -0.179 0.000 2.356 164 S HA -0.154 4.316 4.470 0.000 0.000 0.223 164 S C 2.205 176.745 174.600 -0.101 0.000 1.032 164 S CA 1.691 59.878 58.200 -0.021 0.000 1.005 164 S CB -1.231 62.032 63.200 0.104 0.000 0.867 164 S HN 0.457 nan 8.310 nan 0.000 0.449 165 T N 2.409 116.870 114.554 -0.155 0.000 2.652 165 T HA -0.049 4.301 4.350 0.000 0.000 0.267 165 T C 1.933 176.478 174.700 -0.257 0.000 1.039 165 T CA 1.621 63.613 62.100 -0.181 0.000 1.153 165 T CB -0.747 68.011 68.868 -0.184 0.000 0.863 165 T HN 0.269 nan 8.240 nan 0.000 0.428 166 V N 1.397 121.049 119.914 -0.438 0.000 2.407 166 V HA -0.102 4.018 4.120 0.000 0.000 0.248 166 V C 2.419 178.380 176.094 -0.222 0.000 1.055 166 V CA 1.100 63.132 62.300 -0.445 0.000 1.049 166 V CB -0.636 30.766 31.823 -0.702 0.000 0.662 166 V HN 0.288 nan 8.190 nan 0.000 0.455 167 L N 0.120 121.225 121.223 -0.197 0.000 2.017 167 L HA -0.134 4.206 4.340 0.000 0.000 0.208 167 L C 2.696 179.543 176.870 -0.038 0.000 1.073 167 L CA 2.385 57.173 54.840 -0.086 0.000 0.745 167 L CB -1.090 40.936 42.059 -0.055 0.000 0.894 167 L HN 0.386 nan 8.230 nan 0.000 0.432 168 S N -0.971 114.702 115.700 -0.045 0.000 2.368 168 S HA -0.213 4.257 4.470 0.000 0.000 0.225 168 S C 2.032 176.627 174.600 -0.009 0.000 1.030 168 S CA 1.424 59.612 58.200 -0.020 0.000 0.999 168 S CB -0.134 63.051 63.200 -0.025 0.000 0.844 168 S HN 0.500 nan 8.310 nan 0.000 0.459 169 K N 0.303 120.694 120.400 -0.014 0.000 2.097 169 K HA -0.009 4.311 4.320 0.000 0.000 0.205 169 K C 2.083 178.737 176.600 0.089 0.000 1.050 169 K CA 1.352 57.666 56.287 0.044 0.000 0.938 169 K CB -0.401 32.134 32.500 0.059 0.000 0.718 169 K HN 0.267 nan 8.250 nan 0.000 0.442 170 V N 2.041 122.009 119.914 0.089 0.000 2.358 170 V HA -0.205 3.915 4.120 0.000 0.000 0.246 170 V C 2.203 178.316 176.094 0.031 0.000 1.047 170 V CA 1.491 63.843 62.300 0.087 0.000 1.035 170 V CB -0.374 31.497 31.823 0.081 0.000 0.658 170 V HN 0.269 nan 8.190 nan 0.000 0.452 171 L N -0.577 120.655 121.223 0.015 0.000 2.201 171 L HA -0.208 4.132 4.340 0.000 0.000 0.212 171 L C 2.557 179.425 176.870 -0.004 0.000 1.105 171 L CA 1.347 56.186 54.840 -0.002 0.000 0.775 171 L CB -0.534 41.524 42.059 -0.001 0.000 0.913 171 L HN 0.397 nan 8.230 nan 0.000 0.440 172 Q N -0.388 119.416 119.800 0.005 0.000 2.297 172 Q HA -0.044 4.296 4.340 0.000 0.000 0.204 172 Q C 0.362 176.359 176.000 -0.003 0.000 0.962 172 Q CA 0.311 56.115 55.803 0.002 0.000 0.879 172 Q CB 0.144 28.887 28.738 0.008 0.000 0.947 172 Q HN 0.272 nan 8.270 nan 0.000 0.462 173 R N 1.934 122.431 120.500 -0.004 0.000 2.502 173 R HA -0.023 4.317 4.340 0.000 0.000 0.292 173 R C -1.616 174.672 176.300 -0.019 0.000 0.998 173 R CA -0.967 55.123 56.100 -0.017 0.000 1.056 173 R CB -0.195 30.091 30.300 -0.024 0.000 0.939 173 R HN 0.164 nan 8.270 nan 0.000 0.411 174 P HA -0.076 nan 4.420 nan 0.000 0.237 174 P C 0.124 177.412 177.300 -0.019 0.000 1.178 174 P CA 0.853 63.941 63.100 -0.020 0.000 0.766 174 P CB 0.343 32.030 31.700 -0.021 0.000 0.876 175 N N -0.488 118.199 118.700 -0.022 0.000 2.234 175 N HA 0.095 4.835 4.740 0.000 0.000 0.227 175 N C -0.439 175.076 175.510 0.009 0.000 1.151 175 N CA -0.354 52.685 53.050 -0.018 0.000 0.865 175 N CB 0.220 38.682 38.487 -0.041 0.000 1.066 175 N HN -0.075 nan 8.380 nan 0.000 0.515 176 V N 0.465 120.382 119.914 0.005 0.000 2.680 176 V HA 0.481 4.601 4.120 0.000 0.000 0.309 176 V C -0.500 175.563 176.094 -0.052 0.000 1.052 176 V CA -0.800 61.501 62.300 0.001 0.000 0.908 176 V CB 2.034 33.848 31.823 -0.014 0.000 1.001 176 V HN 0.145 nan 8.190 nan 0.000 0.431 177 K N 3.604 123.924 120.400 -0.134 0.000 2.471 177 K HA 0.648 4.968 4.320 0.000 0.000 0.252 177 K C -1.641 174.711 176.600 -0.413 0.000 0.938 177 K CA -0.523 55.518 56.287 -0.409 0.000 0.796 177 K CB 1.653 33.606 32.500 -0.911 0.000 1.161 177 K HN 0.527 nan 8.250 nan 0.000 0.425 178 L N 5.613 126.612 121.223 -0.372 0.000 2.283 178 L HA 0.536 4.876 4.340 0.000 0.000 0.281 178 L C -1.604 175.132 176.870 -0.223 0.000 1.033 178 L CA -0.089 54.627 54.840 -0.207 0.000 0.848 178 L CB -0.024 41.990 42.059 -0.075 0.000 1.226 178 L HN 0.584 nan 8.230 nan 0.000 0.429 179 F N 5.291 125.226 119.950 -0.024 0.000 2.541 179 F HA 0.328 4.855 4.527 0.000 0.000 0.351 179 F C 0.844 176.696 175.800 0.086 0.000 1.209 179 F CA -0.644 57.379 58.000 0.039 0.000 1.277 179 F CB -0.491 38.484 39.000 -0.041 0.000 1.632 179 F HN 0.608 nan 8.300 nan 0.000 0.619 180 N N 0.988 119.840 118.700 0.254 0.000 2.408 180 N HA 0.414 5.154 4.740 0.000 0.000 0.260 180 N C 0.878 176.542 175.510 0.257 0.000 1.242 180 N CA 0.306 53.479 53.050 0.204 0.000 0.959 180 N CB 0.979 39.555 38.487 0.149 0.000 1.201 180 N HN 0.465 nan 8.380 nan 0.000 0.511 181 A N -2.084 120.857 122.820 0.202 0.000 2.979 181 A HA -0.166 4.154 4.320 0.000 0.000 0.260 181 A C -0.022 177.742 177.584 0.300 0.000 1.282 181 A CA 1.396 53.567 52.037 0.224 0.000 0.971 181 A CB -2.467 16.669 19.000 0.227 0.000 1.124 181 A HN 0.818 nan 8.150 nan 0.000 0.826 182 T N 0.740 115.425 114.554 0.218 0.000 2.829 182 T HA 0.644 4.994 4.350 0.000 0.000 0.280 182 T C -0.124 174.592 174.700 0.027 0.000 0.999 182 T CA 0.286 62.452 62.100 0.111 0.000 0.983 182 T CB 1.807 70.701 68.868 0.043 0.000 0.968 182 T HN 0.402 nan 8.240 nan 0.000 0.446 183 T N 1.916 116.450 114.554 -0.033 0.000 2.856 183 T HA 0.495 4.845 4.350 0.000 0.000 0.283 183 T C -0.206 174.384 174.700 -0.184 0.000 1.008 183 T CA -0.545 61.501 62.100 -0.091 0.000 0.997 183 T CB 1.421 70.250 68.868 -0.064 0.000 0.992 183 T HN 0.347 nan 8.240 nan 0.000 0.454 184 V N 3.593 123.320 119.914 -0.312 0.000 2.368 184 V HA 0.194 4.314 4.120 0.000 0.000 0.266 184 V C 1.003 176.661 176.094 -0.728 0.000 1.045 184 V CA -0.002 62.026 62.300 -0.453 0.000 0.899 184 V CB 0.767 32.290 31.823 -0.500 0.000 1.006 184 V HN 0.936 nan 8.190 nan 0.000 0.470 185 E N 2.403 122.388 120.200 -0.359 0.000 2.400 185 E HA 0.121 4.471 4.350 0.000 0.000 0.195 185 E C 0.099 176.811 176.600 0.188 0.000 1.012 185 E CA 0.222 56.541 56.400 -0.135 0.000 0.875 185 E CB 0.591 30.304 29.700 0.022 0.000 0.859 185 E HN 0.724 nan 8.360 nan 0.000 0.498 186 D N -0.959 119.539 120.400 0.163 0.000 2.779 186 D HA 0.345 4.985 4.640 0.000 0.000 0.331 186 D C -1.581 174.874 176.300 0.257 0.000 1.331 186 D CA -0.541 53.683 54.000 0.372 0.000 0.866 186 D CB 1.236 42.139 40.800 0.172 0.000 1.409 186 D HN -0.145 nan 8.370 nan 0.000 0.486 187 L N 1.005 122.352 121.223 0.206 0.000 2.333 187 L HA 0.573 4.913 4.340 0.000 0.000 0.269 187 L C -0.072 176.839 176.870 0.070 0.000 1.010 187 L CA -0.984 53.938 54.840 0.135 0.000 0.818 187 L CB 1.997 44.135 42.059 0.131 0.000 1.306 187 L HN 0.322 nan 8.230 nan 0.000 0.430 188 I N 1.576 122.174 120.570 0.046 0.000 2.325 188 I HA 0.243 4.413 4.170 0.000 0.000 0.291 188 I C 0.337 176.468 176.117 0.024 0.000 1.019 188 I CA -0.089 61.227 61.300 0.026 0.000 1.302 188 I CB 1.570 39.578 38.000 0.013 0.000 1.401 188 I HN 0.668 nan 8.210 nan 0.000 0.485 189 T N 4.293 118.858 114.554 0.019 0.000 2.950 189 T HA 0.700 5.050 4.350 0.000 0.000 0.288 189 T C -0.154 174.553 174.700 0.012 0.000 1.035 189 T CA -1.020 61.090 62.100 0.017 0.000 1.028 189 T CB 2.391 71.269 68.868 0.017 0.000 1.109 189 T HN 0.383 nan 8.240 nan 0.000 0.514 190 R N 0.209 120.717 120.500 0.013 0.000 2.799 190 R HA 0.475 4.815 4.340 0.000 0.000 0.270 190 R C -0.898 175.417 176.300 0.026 0.000 1.010 190 R CA -0.927 55.181 56.100 0.013 0.000 0.916 190 R CB 2.058 32.360 30.300 0.004 0.000 1.228 190 R HN 0.695 nan 8.270 nan 0.000 0.469 191 K N 0.863 121.283 120.400 0.033 0.000 2.218 191 K HA 0.204 4.524 4.320 0.000 0.000 0.276 191 K C 0.147 176.819 176.600 0.121 0.000 1.022 191 K CA -0.110 56.211 56.287 0.058 0.000 0.946 191 K CB 0.546 33.073 32.500 0.045 0.000 1.000 191 K HN 0.609 nan 8.250 nan 0.000 0.468 210 K N 0.439 120.817 120.400 -0.037 0.000 2.126 210 K HA 0.694 5.014 4.320 0.000 0.000 0.257 210 K C -0.050 176.575 176.600 0.042 0.000 1.007 210 K CA -0.022 56.271 56.287 0.009 0.000 0.928 210 K CB 1.014 33.536 32.500 0.036 0.000 1.013 210 K HN 1.386 nan 8.250 nan 0.000 0.473 211 V N -0.476 119.466 119.914 0.047 0.000 3.130 211 V HA 0.635 4.755 4.120 0.000 0.000 0.310 211 V C -1.258 174.861 176.094 0.041 0.000 1.158 211 V CA -1.206 61.122 62.300 0.046 0.000 1.029 211 V CB 1.746 33.584 31.823 0.025 0.000 1.057 211 V HN 0.901 nan 8.190 nan 0.000 0.436 212 R N 1.945 122.463 120.500 0.030 0.000 2.494 212 R HA 0.662 5.002 4.340 0.000 0.000 0.305 212 R C -1.157 175.151 176.300 0.013 0.000 0.959 212 R CA -0.818 55.290 56.100 0.013 0.000 0.864 212 R CB 1.548 31.845 30.300 -0.004 0.000 1.159 212 R HN 0.779 nan 8.270 nan 0.000 0.446 213 I N 3.871 124.450 120.570 0.015 0.000 2.416 213 I HA 0.225 4.395 4.170 0.000 0.000 0.288 213 I C 0.592 176.718 176.117 0.016 0.000 1.051 213 I CA 0.020 61.334 61.300 0.023 0.000 1.375 213 I CB 1.114 39.135 38.000 0.034 0.000 1.407 213 I HN 0.876 nan 8.210 nan 0.000 0.516 214 A N 4.558 127.387 122.820 0.015 0.000 2.594 214 A HA 0.704 5.024 4.320 0.000 0.000 0.292 214 A C 0.483 178.075 177.584 0.013 0.000 1.026 214 A CA 0.221 52.262 52.037 0.007 0.000 0.983 214 A CB 0.163 19.160 19.000 -0.005 0.000 1.233 214 A HN 0.961 nan 8.150 nan 0.000 0.519 215 G N -1.123 107.691 108.800 0.023 0.000 2.337 215 G HA2 0.536 4.496 3.960 0.000 0.000 0.298 215 G HA3 0.536 4.496 3.960 0.000 0.000 0.298 215 G C -1.187 173.727 174.900 0.024 0.000 1.335 215 G CA 0.200 45.312 45.100 0.020 0.000 0.875 215 G HN 1.488 nan 8.290 nan 0.000 0.579 216 V N -2.377 117.540 119.914 0.005 0.000 2.789 216 V HA 0.871 4.991 4.120 0.000 0.000 0.311 216 V C -0.176 175.895 176.094 -0.039 0.000 1.073 216 V CA -1.132 61.164 62.300 -0.006 0.000 0.921 216 V CB 1.607 33.415 31.823 -0.025 0.000 1.009 216 V HN 1.058 nan 8.190 nan 0.000 0.426 217 V N 4.141 124.034 119.914 -0.035 0.000 2.406 217 V HA 0.618 4.737 4.120 0.000 0.000 0.272 217 V C 0.842 176.874 176.094 -0.105 0.000 1.043 217 V CA 0.602 62.870 62.300 -0.053 0.000 0.915 217 V CB 0.932 32.748 31.823 -0.012 0.000 0.988 217 V HN 1.252 nan 8.190 nan 0.000 0.466 218 T N 1.892 116.364 114.554 -0.137 0.000 2.905 218 T HA 0.725 5.075 4.350 0.000 0.000 0.283 218 T C -0.533 174.054 174.700 -0.189 0.000 1.031 218 T CA -0.815 61.174 62.100 -0.185 0.000 1.002 218 T CB 2.491 71.207 68.868 -0.254 0.000 1.200 218 T HN 0.532 nan 8.240 nan 0.000 0.560 219 N N -1.605 116.960 118.700 -0.226 0.000 3.533 219 N HA 0.166 4.906 4.740 0.000 0.000 0.229 219 N C -2.037 173.352 175.510 -0.203 0.000 1.418 219 N CA -0.744 52.166 53.050 -0.234 0.000 0.880 219 N CB 0.961 39.426 38.487 -0.036 0.000 1.415 219 N HN 0.831 nan 8.380 nan 0.000 0.491 220 W N 1.223 122.522 121.300 -0.000 0.000 2.253 220 W HA 0.161 4.821 4.660 -0.000 0.000 0.322 220 W C 1.817 178.325 176.519 -0.018 0.000 1.342 220 W CA -0.279 57.066 57.345 -0.000 0.000 1.218 220 W CB 0.338 29.797 29.460 -0.001 0.000 1.205 220 W HN 0.459 nan 8.180 nan 0.000 0.551 221 T N 2.613 117.305 114.554 0.231 0.000 2.653 221 T HA -0.286 4.064 4.350 0.000 0.000 0.268 221 T C 1.840 176.581 174.700 0.068 0.000 1.035 221 T CA 1.486 63.649 62.100 0.106 0.000 1.154 221 T CB -0.359 68.566 68.868 0.094 0.000 0.862 221 T HN 0.392 nan 8.240 nan 0.000 0.441 222 L N 0.612 121.900 121.223 0.107 0.000 2.187 222 L HA -0.098 4.242 4.340 0.000 0.000 0.213 222 L C 2.542 179.472 176.870 0.101 0.000 1.100 222 L CA 0.727 55.629 54.840 0.104 0.000 0.765 222 L CB -0.545 41.583 42.059 0.113 0.000 0.904 222 L HN 0.186 nan 8.230 nan 0.000 0.437 223 V N -1.367 118.593 119.914 0.076 0.000 2.407 223 V HA -0.192 3.928 4.120 0.000 0.000 0.245 223 V C 2.392 178.266 176.094 -0.367 0.000 1.041 223 V CA 1.778 64.050 62.300 -0.045 0.000 1.040 223 V CB -0.035 31.829 31.823 0.067 0.000 0.671 223 V HN 0.370 nan 8.190 nan 0.000 0.455 224 S N -0.174 115.393 115.700 -0.222 0.000 2.447 224 S HA -0.039 4.431 4.470 0.000 0.000 0.233 224 S C 1.676 176.171 174.600 -0.176 0.000 1.006 224 S CA 1.274 59.358 58.200 -0.194 0.000 0.957 224 S CB -0.249 62.951 63.200 -0.001 0.000 0.773 224 S HN 0.514 nan 8.310 nan 0.000 0.507 225 M N 0.324 119.780 119.600 -0.239 0.000 2.495 225 M HA 0.136 4.616 4.480 0.000 0.000 0.237 225 M C 0.104 176.034 176.300 -0.617 0.000 1.131 225 M CA 0.629 55.711 55.300 -0.364 0.000 1.032 225 M CB 0.187 32.532 32.600 -0.425 0.000 1.513 225 M HN 0.199 nan 8.290 nan 0.000 0.488 226 H N -1.476 117.521 119.070 -0.122 0.000 2.637 226 H HA 0.222 4.778 4.556 0.000 0.000 0.245 226 H C 0.285 175.575 175.328 -0.063 0.000 1.190 226 H CA -0.197 55.808 56.048 -0.073 0.000 0.934 226 H CB 0.061 29.788 29.762 -0.058 0.000 1.950 226 H HN 0.224 nan 8.280 nan 0.000 0.614 227 H N 0.791 119.917 119.070 0.093 0.000 2.606 227 H HA -0.004 4.552 4.556 0.000 0.000 0.283 227 H C 0.183 175.553 175.328 0.070 0.000 1.084 227 H CA 0.523 56.616 56.048 0.076 0.000 1.191 227 H CB 0.294 30.087 29.762 0.051 0.000 1.289 227 H HN 0.514 nan 8.280 nan 0.000 0.628 228 D N -1.006 119.497 120.400 0.173 0.000 2.318 228 D HA -0.029 4.611 4.640 0.000 0.000 0.294 228 D C 0.516 176.878 176.300 0.103 0.000 1.091 228 D CA 0.054 54.129 54.000 0.125 0.000 0.883 228 D CB -0.028 40.835 40.800 0.106 0.000 1.545 228 D HN 0.246 nan 8.370 nan 0.000 0.513 229 D N 1.039 121.512 120.400 0.122 0.000 2.344 229 D HA 0.100 4.740 4.640 0.000 0.000 0.242 229 D C 0.515 176.832 176.300 0.029 0.000 1.159 229 D CA 0.694 54.733 54.000 0.064 0.000 0.859 229 D CB 0.383 41.204 40.800 0.036 0.000 0.925 229 D HN 0.006 nan 8.370 nan 0.000 0.510 230 Q N -1.226 118.608 119.800 0.057 0.000 2.869 230 Q HA 0.310 4.650 4.340 0.000 0.000 0.322 230 Q C -0.535 175.504 176.000 0.065 0.000 0.832 230 Q CA -0.571 55.260 55.803 0.046 0.000 0.791 230 Q CB 0.802 29.567 28.738 0.044 0.000 1.412 230 Q HN -0.018 nan 8.270 nan 0.000 0.483 234 D N 4.691 125.144 120.400 0.089 0.000 2.400 234 D HA 0.299 4.939 4.640 0.000 0.000 0.238 234 D C -1.889 174.439 176.300 0.046 0.000 1.157 234 D CA -0.152 53.877 54.000 0.047 0.000 0.889 234 D CB 0.698 41.512 40.800 0.024 0.000 1.199 234 D HN 0.254 nan 8.370 nan 0.000 0.436 235 P HA 0.231 nan 4.420 nan 0.000 0.284 235 P C -0.321 176.944 177.300 -0.059 0.000 1.292 235 P CA -0.607 62.479 63.100 -0.023 0.000 0.800 235 P CB 1.283 32.970 31.700 -0.022 0.000 1.188 236 N N -1.519 117.114 118.700 -0.112 0.000 2.815 236 N HA 0.516 5.256 4.740 0.000 0.000 0.315 236 N C -0.956 174.485 175.510 -0.115 0.000 1.320 236 N CA -0.245 52.733 53.050 -0.121 0.000 0.846 236 N CB 1.412 39.787 38.487 -0.187 0.000 1.344 236 N HN 0.545 nan 8.380 nan 0.000 0.593 237 T N -1.933 112.556 114.554 -0.107 0.000 2.883 237 T HA 0.733 5.083 4.350 0.000 0.000 0.296 237 T C -0.494 174.150 174.700 -0.093 0.000 1.117 237 T CA -0.681 61.367 62.100 -0.087 0.000 1.006 237 T CB 0.997 69.835 68.868 -0.050 0.000 1.191 237 T HN 0.322 nan 8.240 nan 0.000 0.508 238 I N 1.879 122.408 120.570 -0.068 0.000 2.563 238 I HA 0.299 4.469 4.170 0.000 0.000 0.285 238 I C -1.066 175.042 176.117 -0.014 0.000 1.123 238 I CA -0.904 60.368 61.300 -0.047 0.000 1.059 238 I CB 1.802 39.769 38.000 -0.055 0.000 1.229 238 I HN 0.625 nan 8.210 nan 0.000 0.442 239 N N 4.702 123.398 118.700 -0.006 0.000 2.514 239 N HA 0.755 5.495 4.740 0.000 0.000 0.277 239 N C -0.549 174.971 175.510 0.017 0.000 1.126 239 N CA -0.193 52.858 53.050 0.002 0.000 0.978 239 N CB 1.579 40.063 38.487 -0.004 0.000 1.106 239 N HN 0.728 nan 8.380 nan 0.000 0.461 240 A N 2.155 124.988 122.820 0.021 0.000 2.547 240 A HA 0.379 4.699 4.320 0.000 0.000 0.298 240 A C -2.258 175.343 177.584 0.028 0.000 1.062 240 A CA -0.961 51.102 52.037 0.043 0.000 0.748 240 A CB 1.250 20.292 19.000 0.069 0.000 1.288 240 A HN 0.497 nan 8.150 nan 0.000 0.396 241 P HA -0.016 nan 4.420 nan 0.000 0.222 241 P C 0.510 177.808 177.300 -0.002 0.000 1.147 241 P CA 1.573 64.643 63.100 -0.051 0.000 0.790 241 P CB 0.254 31.832 31.700 -0.204 0.000 0.780 242 V N -0.483 119.477 119.914 0.077 0.000 2.733 242 V HA 0.520 4.640 4.120 0.000 0.000 0.306 242 V C -1.652 174.500 176.094 0.095 0.000 1.084 242 V CA -1.131 61.225 62.300 0.094 0.000 0.905 242 V CB 2.066 33.983 31.823 0.155 0.000 1.010 242 V HN -0.322 nan 8.190 nan 0.000 0.424 243 I N 7.335 127.950 120.570 0.074 0.000 2.418 243 I HA 0.524 4.694 4.170 0.000 0.000 0.287 243 I C -0.121 176.038 176.117 0.071 0.000 1.008 243 I CA -0.157 61.186 61.300 0.073 0.000 1.104 243 I CB 1.838 39.880 38.000 0.069 0.000 1.264 243 I HN 0.505 nan 8.210 nan 0.000 0.438 244 I N 4.628 125.240 120.570 0.070 0.000 2.304 244 I HA 0.281 4.451 4.170 0.000 0.000 0.291 244 I C 0.201 176.359 176.117 0.068 0.000 1.018 244 I CA -0.243 61.096 61.300 0.065 0.000 1.260 244 I CB 1.266 39.303 38.000 0.061 0.000 1.390 244 I HN 0.474 nan 8.210 nan 0.000 0.475 245 S N 4.447 120.189 115.700 0.071 0.000 2.438 245 S HA 0.436 4.906 4.470 0.000 0.000 0.316 245 S C 0.132 174.775 174.600 0.072 0.000 1.084 245 S CA -0.500 57.750 58.200 0.083 0.000 1.107 245 S CB 0.350 63.615 63.200 0.108 0.000 0.981 245 S HN 0.711 nan 8.310 nan 0.000 0.466 246 T N 0.957 115.552 114.554 0.068 0.000 3.585 246 T HA 0.215 4.565 4.350 0.000 0.000 0.252 246 T C 0.667 175.401 174.700 0.057 0.000 1.382 246 T CA -0.428 61.706 62.100 0.057 0.000 1.584 246 T CB -0.182 68.716 68.868 0.051 0.000 0.892 246 T HN 0.541 nan 8.240 nan 0.000 0.671 247 T N -1.051 113.544 114.554 0.068 0.000 3.235 247 T HA 0.546 4.896 4.350 0.000 0.000 0.251 247 T C 1.313 176.033 174.700 0.032 0.000 1.060 247 T CA 0.150 62.289 62.100 0.064 0.000 0.949 247 T CB -0.701 68.233 68.868 0.110 0.000 1.020 247 T HN 1.458 nan 8.240 nan 0.000 0.564 248 G N 2.237 111.048 108.800 0.018 0.000 2.796 248 G HA2 -0.104 3.856 3.960 0.000 0.000 0.226 248 G HA3 -0.104 3.856 3.960 0.000 0.000 0.226 248 G C -0.372 174.521 174.900 -0.011 0.000 1.381 248 G CA -0.291 44.788 45.100 -0.035 0.000 0.867 248 G HN 1.213 nan 8.290 nan 0.000 0.552 249 H N -0.251 118.831 119.070 0.020 0.000 2.544 249 H HA 0.676 5.232 4.556 0.000 0.000 0.365 249 H C 0.544 175.885 175.328 0.022 0.000 1.268 249 H CA -0.187 55.869 56.048 0.013 0.000 1.400 249 H CB 0.384 30.144 29.762 -0.003 0.000 1.538 249 H HN 0.612 nan 8.280 nan 0.000 0.597 250 D N -0.496 120.062 120.400 0.263 0.000 2.548 250 D HA 0.335 4.975 4.640 0.000 0.000 0.231 250 D C 0.539 176.942 176.300 0.172 0.000 1.142 250 D CA 2.205 56.306 54.000 0.168 0.000 0.866 250 D CB 0.169 41.036 40.800 0.112 0.000 1.190 250 D HN 0.961 nan 8.370 nan 0.000 0.469 251 G N 2.451 111.305 108.800 0.090 0.000 2.317 251 G HA2 0.166 4.126 3.960 0.000 0.000 0.293 251 G HA3 0.166 4.126 3.960 0.000 0.000 0.293 251 G C -2.141 172.791 174.900 0.053 0.000 1.287 251 G CA -0.452 44.688 45.100 0.068 0.000 0.850 251 G HN 0.321 nan 8.290 nan 0.000 0.515 252 P HA 0.070 nan 4.420 nan 0.000 0.215 252 P C 1.852 179.187 177.300 0.058 0.000 1.157 252 P CA 3.399 66.526 63.100 0.044 0.000 0.874 252 P CB -0.018 31.701 31.700 0.031 0.000 0.790 253 F N -0.527 119.453 119.950 0.050 0.000 2.453 253 F HA 0.461 4.988 4.527 0.000 0.000 0.284 253 F C 1.664 177.513 175.800 0.081 0.000 1.065 253 F CA 0.009 58.046 58.000 0.062 0.000 1.411 253 F CB -1.218 37.804 39.000 0.037 0.000 1.131 253 F HN -0.032 nan 8.300 nan 0.000 0.582 254 G N -1.375 107.451 108.800 0.043 0.000 2.732 254 G HA2 0.482 4.442 3.960 0.000 0.000 0.244 254 G HA3 0.482 4.442 3.960 0.000 0.000 0.244 254 G C 1.051 176.002 174.900 0.085 0.000 1.226 254 G CA 0.299 45.420 45.100 0.035 0.000 0.860 254 G HN 2.108 nan 8.290 nan 0.000 0.583 255 A N -0.492 122.378 122.820 0.083 0.000 2.560 255 A HA -0.228 4.092 4.320 0.000 0.000 0.299 255 A C 0.979 178.618 177.584 0.091 0.000 1.484 255 A CA 1.407 53.496 52.037 0.086 0.000 0.749 255 A CB -1.838 17.202 19.000 0.068 0.000 1.072 255 A HN 1.453 nan 8.150 nan 0.000 0.426 256 F N 0.880 120.841 119.950 0.018 0.000 2.039 256 F HA -0.098 4.429 4.527 0.000 0.000 0.294 256 F C 2.337 178.148 175.800 0.017 0.000 1.130 256 F CA 2.612 60.623 58.000 0.018 0.000 1.189 256 F CB -0.430 38.582 39.000 0.019 0.000 0.983 256 F HN 0.349 nan 8.300 nan 0.000 0.471 257 S N -0.046 115.734 115.700 0.132 0.000 2.365 257 S HA -0.228 4.242 4.470 0.000 0.000 0.225 257 S C 2.164 176.706 174.600 -0.097 0.000 1.039 257 S CA 1.424 59.637 58.200 0.022 0.000 1.033 257 S CB -0.879 62.404 63.200 0.138 0.000 0.887 257 S HN 0.320 nan 8.310 nan 0.000 0.447 258 V N 1.539 121.425 119.914 -0.046 0.000 2.332 258 V HA -0.204 3.916 4.120 0.000 0.000 0.248 258 V C 2.108 178.146 176.094 -0.094 0.000 1.055 258 V CA 1.813 64.085 62.300 -0.047 0.000 1.038 258 V CB -0.394 31.423 31.823 -0.010 0.000 0.651 258 V HN 0.421 nan 8.190 nan 0.000 0.450 259 K N -0.758 119.556 120.400 -0.143 0.000 2.217 259 K HA -0.129 4.191 4.320 0.000 0.000 0.202 259 K C 2.273 178.741 176.600 -0.221 0.000 1.051 259 K CA 0.890 57.082 56.287 -0.158 0.000 0.952 259 K CB -0.146 32.264 32.500 -0.150 0.000 0.736 259 K HN 0.155 nan 8.250 nan 0.000 0.453 260 R N 1.415 121.701 120.500 -0.356 0.000 2.115 260 R HA 0.034 4.374 4.340 0.000 0.000 0.226 260 R C 1.698 177.896 176.300 -0.169 0.000 1.100 260 R CA 1.101 56.995 56.100 -0.343 0.000 0.980 260 R CB -0.516 29.449 30.300 -0.559 0.000 0.875 260 R HN 0.142 nan 8.270 nan 0.000 0.445 261 L N -0.490 120.657 121.223 -0.127 0.000 2.131 261 L HA -0.140 4.200 4.340 0.000 0.000 0.210 261 L C 2.086 178.920 176.870 -0.060 0.000 1.092 261 L CA 0.884 55.683 54.840 -0.069 0.000 0.759 261 L CB -0.365 41.667 42.059 -0.046 0.000 0.903 261 L HN 0.022 nan 8.230 nan 0.000 0.435 262 V N -0.376 119.495 119.914 -0.071 0.000 2.283 262 V HA -0.237 3.883 4.120 0.000 0.000 0.243 262 V C 2.602 178.664 176.094 -0.053 0.000 1.039 262 V CA 1.945 64.213 62.300 -0.055 0.000 1.016 262 V CB -0.582 31.208 31.823 -0.054 0.000 0.650 262 V HN 0.607 nan 8.190 nan 0.000 0.449 263 S N -0.325 115.334 115.700 -0.069 0.000 2.442 263 S HA -0.160 4.310 4.470 0.000 0.000 0.236 263 S C 1.804 176.377 174.600 -0.046 0.000 1.007 263 S CA 1.535 59.700 58.200 -0.057 0.000 0.965 263 S CB -0.528 62.630 63.200 -0.070 0.000 0.773 263 S HN 0.530 nan 8.310 nan 0.000 0.504 264 M N 0.440 120.011 119.600 -0.050 0.000 2.595 264 M HA 0.190 4.670 4.480 0.000 0.000 0.248 264 M C -0.191 176.093 176.300 -0.026 0.000 1.119 264 M CA 0.340 55.620 55.300 -0.034 0.000 1.079 264 M CB -0.058 32.523 32.600 -0.032 0.000 1.472 264 M HN 0.036 nan 8.290 nan 0.000 0.501 265 K N 0.746 121.129 120.400 -0.029 0.000 3.200 265 K HA -0.144 4.176 4.320 0.000 0.000 0.272 265 K C 0.221 176.809 176.600 -0.020 0.000 1.150 265 K CA 0.425 56.698 56.287 -0.023 0.000 0.801 265 K CB -1.964 30.524 32.500 -0.020 0.000 1.269 265 K HN 0.425 nan 8.250 nan 0.000 0.500 266 Q N -1.068 118.719 119.800 -0.021 0.000 2.378 266 Q HA 0.271 4.611 4.340 0.000 0.000 0.229 266 Q C 0.712 176.703 176.000 -0.015 0.000 0.882 266 Q CA 0.508 56.302 55.803 -0.015 0.000 0.936 266 Q CB 0.607 29.338 28.738 -0.013 0.000 1.092 266 Q HN 0.293 nan 8.270 nan 0.000 0.535 267 M N 0.390 119.978 119.600 -0.020 0.000 2.578 267 M HA 0.240 4.720 4.480 0.000 0.000 0.321 267 M C 0.894 177.183 176.300 -0.019 0.000 1.182 267 M CA -0.245 55.044 55.300 -0.019 0.000 0.965 267 M CB 1.714 34.300 32.600 -0.024 0.000 1.694 267 M HN -0.131 nan 8.290 nan 0.000 0.461 268 E N 1.743 121.934 120.200 -0.016 0.000 2.107 268 E HA -0.014 4.336 4.350 0.000 0.000 0.191 268 E C 0.465 177.055 176.600 -0.017 0.000 0.982 268 E CA 0.962 57.353 56.400 -0.015 0.000 0.809 268 E CB 0.467 30.160 29.700 -0.012 0.000 0.756 268 E HN 0.708 nan 8.360 nan 0.000 0.459 269 R N -2.007 118.482 120.500 -0.018 0.000 3.000 269 R HA 0.284 4.624 4.340 0.000 0.000 0.280 269 R C -1.657 174.632 176.300 -0.018 0.000 0.950 269 R CA -0.763 55.326 56.100 -0.019 0.000 0.822 269 R CB 0.040 30.331 30.300 -0.016 0.000 1.445 269 R HN -0.080 nan 8.270 nan 0.000 0.492 270 L N 2.151 123.363 121.223 -0.018 0.000 2.296 270 L HA 0.420 4.760 4.340 0.000 0.000 0.286 270 L C 0.730 177.592 176.870 -0.013 0.000 1.023 270 L CA -0.541 54.290 54.840 -0.016 0.000 0.812 270 L CB 1.550 43.600 42.059 -0.016 0.000 1.223 270 L HN 0.651 nan 8.230 nan 0.000 0.421 271 N N 2.613 121.305 118.700 -0.013 0.000 2.223 271 N HA -0.000 4.740 4.740 0.000 0.000 0.185 271 N C 0.714 176.215 175.510 -0.016 0.000 1.016 271 N CA 0.947 53.989 53.050 -0.014 0.000 0.863 271 N CB 0.004 38.483 38.487 -0.013 0.000 0.983 271 N HN 0.793 nan 8.380 nan 0.000 0.429 272 G N 0.940 109.730 108.800 -0.015 0.000 2.705 272 G HA2 -0.251 3.709 3.960 0.000 0.000 0.686 272 G HA3 -0.251 3.709 3.960 0.000 0.000 0.686 272 G C -0.383 174.499 174.900 -0.030 0.000 1.285 272 G CA -0.241 44.848 45.100 -0.019 0.000 0.800 272 G HN 0.258 nan 8.290 nan 0.000 0.611 273 M N 1.987 121.561 119.600 -0.043 0.000 2.246 273 M HA 0.346 4.826 4.480 0.000 0.000 0.350 273 M C 0.991 177.245 176.300 -0.076 0.000 1.406 273 M CA -0.160 55.096 55.300 -0.073 0.000 1.089 273 M CB 0.239 32.755 32.600 -0.140 0.000 1.782 273 M HN 0.667 nan 8.290 nan 0.000 0.457 274 R N 3.294 123.754 120.500 -0.067 0.000 2.603 274 R HA 0.572 4.912 4.340 0.000 0.000 0.231 274 R C 0.471 176.729 176.300 -0.069 0.000 1.263 274 R CA -0.180 55.885 56.100 -0.058 0.000 1.102 274 R CB -0.463 29.811 30.300 -0.043 0.000 1.527 274 R HN 0.923 nan 8.270 nan 0.000 0.554 275 G N 0.163 108.930 108.800 -0.055 0.000 2.794 275 G HA2 0.082 4.042 3.960 0.000 0.000 0.249 275 G HA3 0.082 4.042 3.960 0.000 0.000 0.249 275 G C -0.489 174.375 174.900 -0.061 0.000 1.236 275 G CA -0.467 44.599 45.100 -0.055 0.000 0.880 275 G HN 0.383 nan 8.290 nan 0.000 0.586 276 L N 0.522 121.710 121.223 -0.059 0.000 2.260 276 L HA 0.409 4.749 4.340 0.000 0.000 0.289 276 L C -0.849 175.990 176.870 -0.052 0.000 1.057 276 L CA -0.461 54.342 54.840 -0.061 0.000 0.811 276 L CB 0.920 42.942 42.059 -0.062 0.000 1.184 276 L HN 0.432 nan 8.230 nan 0.000 0.429 277 D N 5.133 125.502 120.400 -0.053 0.000 2.323 277 D HA 0.156 4.796 4.640 0.000 0.000 0.242 277 D C 0.637 176.907 176.300 -0.051 0.000 1.347 277 D CA -0.357 53.616 54.000 -0.046 0.000 0.988 277 D CB 1.261 42.038 40.800 -0.039 0.000 1.314 277 D HN 0.550 nan 8.370 nan 0.000 0.564 278 M N 1.308 120.875 119.600 -0.056 0.000 2.080 278 M HA -0.210 4.270 4.480 0.000 0.000 0.260 278 M C 1.911 178.180 176.300 -0.051 0.000 1.068 278 M CA 1.789 57.051 55.300 -0.062 0.000 1.109 278 M CB 0.032 32.590 32.600 -0.071 0.000 1.342 278 M HN 0.430 nan 8.290 nan 0.000 0.405 279 Q N -0.311 119.463 119.800 -0.042 0.000 2.084 279 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 279 Q C 2.172 178.154 176.000 -0.030 0.000 0.978 279 Q CA 2.107 57.890 55.803 -0.033 0.000 0.844 279 Q CB -0.035 28.687 28.738 -0.026 0.000 0.898 279 Q HN 0.618 nan 8.270 nan 0.000 0.426 280 S N -0.426 115.256 115.700 -0.031 0.000 2.458 280 S HA 0.123 4.593 4.470 0.000 0.000 0.223 280 S C 2.007 176.588 174.600 -0.031 0.000 1.019 280 S CA 0.380 58.563 58.200 -0.027 0.000 0.937 280 S CB 0.008 63.193 63.200 -0.025 0.000 0.788 280 S HN 0.357 nan 8.310 nan 0.000 0.511 281 A N 2.900 125.697 122.820 -0.039 0.000 1.835 281 A HA -0.124 4.196 4.320 0.000 0.000 0.215 281 A C 2.216 179.774 177.584 -0.042 0.000 1.199 281 A CA 1.542 53.552 52.037 -0.044 0.000 0.615 281 A CB -0.848 18.118 19.000 -0.056 0.000 0.838 281 A HN 0.549 nan 8.150 nan 0.000 0.444 282 E N -0.269 119.902 120.200 -0.048 0.000 2.130 282 E HA -0.237 4.113 4.350 0.000 0.000 0.196 282 E C 1.567 178.146 176.600 -0.035 0.000 0.998 282 E CA 1.509 57.882 56.400 -0.046 0.000 0.806 282 E CB -0.351 29.319 29.700 -0.050 0.000 0.738 282 E HN 0.571 nan 8.360 nan 0.000 0.459 283 D N 0.383 120.766 120.400 -0.029 0.000 2.123 283 D HA -0.061 4.579 4.640 0.000 0.000 0.200 283 D C 1.881 178.170 176.300 -0.019 0.000 0.976 283 D CA 1.300 55.287 54.000 -0.022 0.000 0.831 283 D CB -0.218 40.572 40.800 -0.018 0.000 0.974 283 D HN 0.157 nan 8.370 nan 0.000 0.469 284 A N 1.033 123.841 122.820 -0.020 0.000 1.865 284 A HA -0.170 4.150 4.320 0.000 0.000 0.217 284 A C 2.099 179.675 177.584 -0.015 0.000 1.191 284 A CA 1.079 53.106 52.037 -0.016 0.000 0.623 284 A CB -0.670 18.319 19.000 -0.019 0.000 0.826 284 A HN 0.125 nan 8.150 nan 0.000 0.444 285 I N 0.038 120.596 120.570 -0.020 0.000 2.151 285 I HA -0.206 3.964 4.170 0.000 0.000 0.243 285 I C 2.555 178.663 176.117 -0.015 0.000 1.080 285 I CA 1.358 62.648 61.300 -0.017 0.000 1.339 285 I CB -1.591 36.395 38.000 -0.024 0.000 1.039 285 I HN 0.149 nan 8.210 nan 0.000 0.409 286 V N 1.330 121.231 119.914 -0.021 0.000 2.270 286 V HA -0.213 3.907 4.120 0.000 0.000 0.245 286 V C 2.135 178.223 176.094 -0.011 0.000 1.043 286 V CA 1.731 64.019 62.300 -0.021 0.000 1.014 286 V CB -0.789 31.017 31.823 -0.029 0.000 0.645 286 V HN 0.408 nan 8.190 nan 0.000 0.447 287 N N 0.798 119.492 118.700 -0.010 0.000 2.520 287 N HA -0.076 4.664 4.740 0.000 0.000 0.185 287 N C 1.132 176.645 175.510 0.004 0.000 1.068 287 N CA 0.800 53.848 53.050 -0.003 0.000 0.911 287 N CB -0.247 38.237 38.487 -0.004 0.000 0.961 287 N HN 0.531 nan 8.380 nan 0.000 0.446 288 N N -0.161 118.541 118.700 0.003 0.000 2.187 288 N HA 0.032 4.772 4.740 0.000 0.000 0.212 288 N C -0.412 175.106 175.510 0.013 0.000 1.152 288 N CA 0.096 53.150 53.050 0.008 0.000 0.872 288 N CB 0.682 39.172 38.487 0.003 0.000 1.025 288 N HN -0.053 nan 8.380 nan 0.000 0.514 289 T N 2.656 117.219 114.554 0.015 0.000 2.817 289 T HA 0.244 4.594 4.350 0.000 0.000 0.295 289 T C 0.501 175.220 174.700 0.032 0.000 0.958 289 T CA 0.295 62.408 62.100 0.021 0.000 1.157 289 T CB 0.309 69.189 68.868 0.019 0.000 0.898 289 T HN 0.405 nan 8.240 nan 0.000 0.536 290 R N 1.626 122.145 120.500 0.031 0.000 2.835 290 R HA 0.428 4.768 4.340 0.000 0.000 0.271 290 R C -1.213 175.105 176.300 0.030 0.000 1.013 290 R CA -1.078 55.042 56.100 0.033 0.000 0.876 290 R CB 0.610 30.927 30.300 0.029 0.000 1.348 290 R HN 0.427 nan 8.270 nan 0.000 0.453 291 E N 0.962 121.179 120.200 0.027 0.000 2.166 291 E HA 0.094 4.444 4.350 0.000 0.000 0.279 291 E C 0.262 176.874 176.600 0.020 0.000 1.095 291 E CA -0.368 56.047 56.400 0.025 0.000 0.888 291 E CB 0.462 30.173 29.700 0.019 0.000 1.041 291 E HN 0.499 nan 8.360 nan 0.000 0.414 292 I N 4.266 124.849 120.570 0.021 0.000 2.406 292 I HA -0.030 4.140 4.170 0.000 0.000 0.249 292 I C 0.643 176.769 176.117 0.015 0.000 1.122 292 I CA 0.761 62.071 61.300 0.017 0.000 1.431 292 I CB -0.201 37.809 38.000 0.016 0.000 1.087 292 I HN 0.306 nan 8.210 nan 0.000 0.424 293 V N -0.076 119.848 119.914 0.016 0.000 3.087 293 V HA 0.318 4.438 4.120 0.000 0.000 0.306 293 V C -2.576 173.526 176.094 0.014 0.000 1.187 293 V CA -1.824 60.485 62.300 0.016 0.000 0.999 293 V CB 1.716 33.548 31.823 0.015 0.000 1.049 293 V HN -0.113 nan 8.190 nan 0.000 0.431 294 P HA 0.142 nan 4.420 nan 0.000 0.255 294 P C 0.971 178.271 177.300 0.001 0.000 1.161 294 P CA 2.095 65.193 63.100 -0.003 0.000 0.768 294 P CB 0.081 31.774 31.700 -0.013 0.000 0.746 295 G N 2.370 111.170 108.800 0.001 0.000 2.217 295 G HA2 -0.257 3.703 3.960 0.000 0.000 0.246 295 G HA3 -0.257 3.703 3.960 0.000 0.000 0.246 295 G C -0.277 174.641 174.900 0.029 0.000 0.990 295 G CA -0.053 45.052 45.100 0.009 0.000 0.627 295 G HN 0.597 nan 8.290 nan 0.000 0.522 296 L N 1.846 123.087 121.223 0.031 0.000 2.318 296 L HA 0.773 5.113 4.340 0.000 0.000 0.277 296 L C -0.118 176.777 176.870 0.040 0.000 1.008 296 L CA -1.144 53.721 54.840 0.041 0.000 0.846 296 L CB 0.839 42.922 42.059 0.040 0.000 1.220 296 L HN 0.164 nan 8.230 nan 0.000 0.423 297 I N 5.449 126.047 120.570 0.047 0.000 2.359 297 I HA 0.453 4.623 4.170 0.000 0.000 0.294 297 I C -0.637 175.508 176.117 0.047 0.000 0.987 297 I CA -0.743 60.584 61.300 0.045 0.000 1.225 297 I CB 1.742 39.771 38.000 0.049 0.000 1.366 297 I HN 0.269 nan 8.210 nan 0.000 0.466 298 V N 5.355 125.294 119.914 0.041 0.000 2.540 298 V HA 0.822 4.942 4.120 0.000 0.000 0.302 298 V C 0.340 176.455 176.094 0.035 0.000 1.035 298 V CA -0.322 62.002 62.300 0.041 0.000 0.873 298 V CB 1.574 33.420 31.823 0.038 0.000 0.992 298 V HN 0.952 nan 8.190 nan 0.000 0.428 299 G N 1.632 110.453 108.800 0.035 0.000 2.921 299 G HA2 0.809 4.769 3.960 0.000 0.000 0.291 299 G HA3 0.809 4.769 3.960 0.000 0.000 0.291 299 G C 0.017 174.932 174.900 0.025 0.000 1.370 299 G CA 0.067 45.183 45.100 0.025 0.000 0.847 299 G HN 1.529 nan 8.290 nan 0.000 0.532 300 G N -1.038 107.771 108.800 0.014 0.000 2.697 300 G HA2 -0.091 3.869 3.960 0.000 0.000 0.240 300 G HA3 -0.091 3.869 3.960 0.000 0.000 0.240 300 G C 0.877 175.789 174.900 0.020 0.000 1.346 300 G CA 0.306 45.415 45.100 0.014 0.000 0.887 300 G HN 0.810 nan 8.290 nan 0.000 0.569 301 M N 0.708 120.326 119.600 0.030 0.000 2.722 301 M HA 0.066 4.546 4.480 0.000 0.000 0.238 301 M C 2.008 178.359 176.300 0.084 0.000 1.098 301 M CA 1.253 56.589 55.300 0.060 0.000 1.062 301 M CB -0.818 31.847 32.600 0.109 0.000 1.573 301 M HN 0.751 nan 8.290 nan 0.000 0.531 302 E N -0.008 120.228 120.200 0.060 0.000 2.170 302 E HA -0.121 4.229 4.350 0.000 0.000 0.191 302 E C 1.761 178.389 176.600 0.047 0.000 0.981 302 E CA 0.298 56.736 56.400 0.064 0.000 0.830 302 E CB 0.233 29.969 29.700 0.060 0.000 0.775 302 E HN 0.297 nan 8.360 nan 0.000 0.470 303 L N 1.095 122.339 121.223 0.035 0.000 2.265 303 L HA -0.128 4.212 4.340 0.000 0.000 0.215 303 L C 2.240 179.119 176.870 0.016 0.000 1.117 303 L CA 1.775 56.629 54.840 0.023 0.000 0.782 303 L CB -0.386 41.682 42.059 0.017 0.000 0.914 303 L HN 0.150 nan 8.230 nan 0.000 0.441 304 S N -1.965 113.748 115.700 0.020 0.000 2.406 304 S HA -0.111 4.359 4.470 0.000 0.000 0.228 304 S C 1.776 176.378 174.600 0.003 0.000 1.020 304 S CA 0.724 58.927 58.200 0.006 0.000 0.965 304 S CB -0.403 62.797 63.200 0.000 0.000 0.798 304 S HN 0.478 nan 8.310 nan 0.000 0.488 305 E N 1.150 121.362 120.200 0.020 0.000 2.107 305 E HA 0.069 4.419 4.350 0.000 0.000 0.191 305 E C 1.953 178.554 176.600 0.002 0.000 0.982 305 E CA 0.879 57.288 56.400 0.014 0.000 0.809 305 E CB -0.316 29.402 29.700 0.031 0.000 0.756 305 E HN 0.677 nan 8.360 nan 0.000 0.459 306 I N 0.681 121.253 120.570 0.004 0.000 2.585 306 I HA -0.152 4.018 4.170 0.000 0.000 0.254 306 I C 0.925 177.040 176.117 -0.003 0.000 1.129 306 I CA 0.956 62.255 61.300 -0.002 0.000 1.455 306 I CB 0.312 38.313 38.000 0.001 0.000 1.111 306 I HN -0.181 nan 8.210 nan 0.000 0.433 307 D N 1.094 121.493 120.400 -0.002 0.000 2.348 307 D HA 0.130 4.770 4.640 0.000 0.000 0.211 307 D C 1.372 177.666 176.300 -0.010 0.000 0.998 307 D CA 1.024 55.021 54.000 -0.005 0.000 0.873 307 D CB 0.224 41.022 40.800 -0.003 0.000 0.925 307 D HN 0.477 nan 8.370 nan 0.000 0.524 308 G N 0.491 109.284 108.800 -0.012 0.000 2.221 308 G HA2 -0.179 3.781 3.960 0.000 0.000 0.265 308 G HA3 -0.179 3.781 3.960 0.000 0.000 0.265 308 G C 0.511 175.398 174.900 -0.022 0.000 1.041 308 G CA 0.353 45.442 45.100 -0.018 0.000 0.807 308 G HN 0.573 nan 8.290 nan 0.000 0.502 309 A N -0.490 122.317 122.820 -0.022 0.000 2.272 309 A HA 0.694 5.014 4.320 0.000 0.000 0.275 309 A C 0.720 178.282 177.584 -0.038 0.000 1.096 309 A CA -0.401 51.620 52.037 -0.026 0.000 0.822 309 A CB 0.421 19.407 19.000 -0.022 0.000 1.088 309 A HN 0.396 nan 8.150 nan 0.000 0.495 310 N N 0.208 118.883 118.700 -0.041 0.000 2.424 310 N HA 0.258 4.998 4.740 0.000 0.000 0.257 310 N C -0.013 175.459 175.510 -0.063 0.000 1.250 310 N CA -0.075 52.944 53.050 -0.052 0.000 0.946 310 N CB 0.764 39.223 38.487 -0.047 0.000 1.175 310 N HN 0.715 nan 8.380 nan 0.000 0.477 311 R N 0.092 120.544 120.500 -0.080 0.000 2.643 311 R HA 0.399 4.739 4.340 0.000 0.000 0.272 311 R C 0.888 177.136 176.300 -0.087 0.000 0.995 311 R CA -0.620 55.424 56.100 -0.093 0.000 1.032 311 R CB 0.739 30.960 30.300 -0.133 0.000 1.126 311 R HN 0.485 nan 8.270 nan 0.000 0.505 312 M N -0.241 119.299 119.600 -0.099 0.000 2.313 312 M HA 0.265 4.745 4.480 0.000 0.000 0.273 312 M C 0.548 176.771 176.300 -0.127 0.000 1.049 312 M CA 0.687 55.922 55.300 -0.109 0.000 1.004 312 M CB -0.462 32.066 32.600 -0.119 0.000 1.461 312 M HN 0.966 nan 8.290 nan 0.000 0.514 313 G N 2.935 111.658 108.800 -0.128 0.000 2.547 313 G HA2 -0.254 3.706 3.960 0.000 0.000 0.271 313 G HA3 -0.254 3.706 3.960 0.000 0.000 0.271 313 G C -2.219 172.561 174.900 -0.200 0.000 1.209 313 G CA 0.077 45.102 45.100 -0.124 0.000 0.959 313 G HN 0.455 nan 8.290 nan 0.000 0.563 314 P HA 0.248 nan 4.420 nan 0.000 0.251 314 P C -0.068 177.145 177.300 -0.144 0.000 1.624 314 P CA 1.373 64.397 63.100 -0.127 0.000 0.907 314 P CB -0.279 31.427 31.700 0.010 0.000 1.867 315 T N -0.140 114.199 114.554 -0.359 0.000 2.993 315 T HA 0.478 4.828 4.350 0.000 0.000 0.312 315 T C -0.430 174.028 174.700 -0.403 0.000 1.115 315 T CA -0.386 61.594 62.100 -0.201 0.000 1.027 315 T CB 0.583 69.381 68.868 -0.117 0.000 1.116 315 T HN -0.194 nan 8.240 nan 0.000 0.464 316 F N 2.316 122.199 119.950 -0.112 0.000 2.639 316 F HA 0.342 4.869 4.527 0.000 0.000 0.302 316 F C 2.047 177.748 175.800 -0.165 0.000 1.097 316 F CA -0.427 57.481 58.000 -0.153 0.000 1.294 316 F CB 0.041 38.894 39.000 -0.244 0.000 1.027 316 F HN 0.708 nan 8.300 nan 0.000 0.550 317 G N 0.704 109.507 108.800 0.004 0.000 2.459 317 G HA2 -0.248 3.712 3.960 0.000 0.000 0.217 317 G HA3 -0.248 3.712 3.960 0.000 0.000 0.217 317 G C 1.958 176.828 174.900 -0.050 0.000 1.183 317 G CA 1.032 46.115 45.100 -0.028 0.000 0.776 317 G HN 0.395 nan 8.290 nan 0.000 0.552 318 A N 0.506 123.292 122.820 -0.057 0.000 1.908 318 A HA -0.062 4.258 4.320 0.000 0.000 0.218 318 A C 2.473 180.020 177.584 -0.063 0.000 1.181 318 A CA 2.327 54.328 52.037 -0.060 0.000 0.627 318 A CB -0.373 18.590 19.000 -0.062 0.000 0.818 318 A HN 0.304 nan 8.150 nan 0.000 0.445 319 M N -0.255 119.314 119.600 -0.052 0.000 2.080 319 M HA -0.131 4.349 4.480 0.000 0.000 0.260 319 M C 2.514 178.774 176.300 -0.067 0.000 1.068 319 M CA 1.650 56.934 55.300 -0.027 0.000 1.109 319 M CB -1.837 30.786 32.600 0.037 0.000 1.342 319 M HN 0.479 nan 8.290 nan 0.000 0.405 320 A N 0.587 123.340 122.820 -0.113 0.000 1.851 320 A HA -0.130 4.190 4.320 0.000 0.000 0.216 320 A C 2.339 179.666 177.584 -0.428 0.000 1.195 320 A CA 1.504 53.351 52.037 -0.317 0.000 0.622 320 A CB -0.999 17.845 19.000 -0.260 0.000 0.831 320 A HN 0.486 nan 8.150 nan 0.000 0.444 321 L N -0.676 120.399 121.223 -0.247 0.000 2.141 321 L HA -0.115 4.225 4.340 0.000 0.000 0.209 321 L C 2.871 179.668 176.870 -0.122 0.000 1.094 321 L CA 1.375 56.108 54.840 -0.179 0.000 0.763 321 L CB -0.558 41.445 42.059 -0.093 0.000 0.908 321 L HN 0.530 nan 8.230 nan 0.000 0.437 322 S N 0.398 116.043 115.700 -0.093 0.000 2.368 322 S HA -0.136 4.334 4.470 0.000 0.000 0.225 322 S C 2.037 176.610 174.600 -0.046 0.000 1.030 322 S CA 1.462 59.632 58.200 -0.050 0.000 0.999 322 S CB -0.369 62.812 63.200 -0.033 0.000 0.844 322 S HN 0.511 nan 8.310 nan 0.000 0.459 323 G N 0.819 109.574 108.800 -0.076 0.000 2.440 323 G HA2 -0.148 3.812 3.960 0.000 0.000 0.218 323 G HA3 -0.148 3.812 3.960 0.000 0.000 0.218 323 G C 1.486 176.359 174.900 -0.046 0.000 1.154 323 G CA 1.136 46.205 45.100 -0.052 0.000 0.767 323 G HN 0.477 nan 8.290 nan 0.000 0.552 324 V N 1.009 120.854 119.914 -0.116 0.000 2.343 324 V HA -0.158 3.962 4.120 0.000 0.000 0.247 324 V C 2.681 178.784 176.094 0.016 0.000 1.051 324 V CA 2.291 64.562 62.300 -0.048 0.000 1.036 324 V CB -0.361 31.408 31.823 -0.090 0.000 0.654 324 V HN 0.404 nan 8.190 nan 0.000 0.451 325 K N 1.133 121.533 120.400 -0.000 0.000 2.097 325 K HA -0.043 4.277 4.320 0.000 0.000 0.205 325 K C 2.024 178.677 176.600 0.088 0.000 1.050 325 K CA 1.664 57.977 56.287 0.043 0.000 0.938 325 K CB -0.656 31.853 32.500 0.015 0.000 0.718 325 K HN 0.371 nan 8.250 nan 0.000 0.442 326 A N 0.691 123.544 122.820 0.054 0.000 1.877 326 A HA -0.033 4.287 4.320 0.000 0.000 0.216 326 A C 2.407 180.035 177.584 0.072 0.000 1.186 326 A CA 1.979 54.051 52.037 0.058 0.000 0.620 326 A CB -1.157 17.868 19.000 0.042 0.000 0.822 326 A HN 0.422 nan 8.150 nan 0.000 0.443 327 A N -0.972 121.893 122.820 0.075 0.000 1.908 327 A HA -0.231 4.089 4.320 0.000 0.000 0.218 327 A C 2.043 179.686 177.584 0.098 0.000 1.181 327 A CA 2.303 54.384 52.037 0.075 0.000 0.627 327 A CB -0.897 18.149 19.000 0.078 0.000 0.818 327 A HN 0.744 nan 8.150 nan 0.000 0.445 328 H N -0.290 118.792 119.070 0.019 0.000 2.293 328 H HA -0.078 4.478 4.556 0.000 0.000 0.300 328 H C 2.053 177.397 175.328 0.027 0.000 1.082 328 H CA 1.876 57.936 56.048 0.020 0.000 1.308 328 H CB -0.012 29.762 29.762 0.020 0.000 1.375 328 H HN 0.379 nan 8.280 nan 0.000 0.495 329 E N 0.259 120.498 120.200 0.065 0.000 2.130 329 E HA -0.197 4.153 4.350 0.000 0.000 0.196 329 E C 2.315 178.914 176.600 -0.003 0.000 0.998 329 E CA 0.965 57.369 56.400 0.006 0.000 0.806 329 E CB -0.522 29.206 29.700 0.048 0.000 0.738 329 E HN 0.597 nan 8.360 nan 0.000 0.459 330 A N 1.319 124.155 122.820 0.026 0.000 1.845 330 A HA -0.181 4.139 4.320 0.000 0.000 0.215 330 A C 2.368 179.990 177.584 0.063 0.000 1.195 330 A CA 1.517 53.588 52.037 0.057 0.000 0.616 330 A CB -0.844 18.186 19.000 0.050 0.000 0.832 330 A HN 0.206 nan 8.150 nan 0.000 0.443 331 I N -0.839 119.725 120.570 -0.010 0.000 2.194 331 I HA -0.306 3.864 4.170 0.000 0.000 0.246 331 I C 2.742 178.851 176.117 -0.013 0.000 1.093 331 I CA 1.903 63.187 61.300 -0.027 0.000 1.355 331 I CB -0.380 37.574 38.000 -0.077 0.000 1.046 331 I HN 0.420 nan 8.210 nan 0.000 0.413 332 R N 0.821 121.260 120.500 -0.103 0.000 2.070 332 R HA -0.145 4.195 4.340 0.000 0.000 0.233 332 R C 2.223 178.516 176.300 -0.013 0.000 1.137 332 R CA 1.700 57.741 56.100 -0.099 0.000 0.945 332 R CB -0.176 30.026 30.300 -0.164 0.000 0.845 332 R HN 0.161 nan 8.270 nan 0.000 0.430 333 V N 0.918 120.840 119.914 0.013 0.000 2.871 333 V HA -0.136 3.984 4.120 0.000 0.000 0.256 333 V C 1.813 177.934 176.094 0.045 0.000 1.082 333 V CA 1.062 63.376 62.300 0.023 0.000 1.105 333 V CB -0.591 31.244 31.823 0.020 0.000 0.713 333 V HN 0.301 nan 8.190 nan 0.000 0.473 334 F N 1.948 121.875 119.950 -0.038 0.000 2.027 334 F HA -0.304 4.223 4.527 0.000 0.000 0.297 334 F C 2.298 178.081 175.800 -0.028 0.000 1.129 334 F CA 2.428 60.410 58.000 -0.029 0.000 1.195 334 F CB -0.422 38.560 39.000 -0.029 0.000 0.960 334 F HN 0.253 nan 8.300 nan 0.000 0.485 335 D N 0.243 120.633 120.400 -0.016 0.000 2.182 335 D HA -0.196 4.444 4.640 0.000 0.000 0.201 335 D C 2.228 178.413 176.300 -0.192 0.000 0.986 335 D CA 1.559 55.481 54.000 -0.130 0.000 0.847 335 D CB -0.595 40.218 40.800 0.022 0.000 0.942 335 D HN 0.356 nan 8.370 nan 0.000 0.467 336 L N 1.285 122.427 121.223 -0.136 0.000 2.005 336 L HA -0.124 4.216 4.340 0.000 0.000 0.207 336 L C 2.075 178.846 176.870 -0.164 0.000 1.072 336 L CA 1.666 56.433 54.840 -0.121 0.000 0.744 336 L CB -0.289 41.721 42.059 -0.081 0.000 0.895 336 L HN -0.211 nan 8.230 nan 0.000 0.433 337 R N 0.254 120.638 120.500 -0.193 0.000 2.096 337 R HA -0.151 4.189 4.340 0.000 0.000 0.235 337 R C 2.225 178.363 176.300 -0.270 0.000 1.127 337 R CA 1.374 57.357 56.100 -0.194 0.000 0.968 337 R CB -0.963 29.244 30.300 -0.155 0.000 0.861 337 R HN 0.376 nan 8.270 nan 0.000 0.440 338 K N 1.320 121.441 120.400 -0.465 0.000 2.063 338 K HA -0.042 4.278 4.320 0.000 0.000 0.208 338 K C 1.843 178.291 176.600 -0.254 0.000 1.048 338 K CA 1.786 57.779 56.287 -0.489 0.000 0.928 338 K CB -0.434 31.588 32.500 -0.795 0.000 0.713 338 K HN 0.106 nan 8.250 nan 0.000 0.442 339 A N 0.336 123.031 122.820 -0.207 0.000 1.969 339 A HA -0.133 4.187 4.320 0.000 0.000 0.218 339 A C 2.004 179.525 177.584 -0.105 0.000 1.169 339 A CA 1.507 53.467 52.037 -0.128 0.000 0.635 339 A CB -0.421 18.516 19.000 -0.104 0.000 0.810 339 A HN 0.538 nan 8.150 nan 0.000 0.445 340 Q N -0.948 118.784 119.800 -0.114 0.000 2.311 340 Q HA 0.004 4.344 4.340 0.000 0.000 0.203 340 Q C 1.442 177.395 176.000 -0.079 0.000 0.954 340 Q CA 0.882 56.630 55.803 -0.091 0.000 0.885 340 Q CB -0.092 28.588 28.738 -0.096 0.000 0.963 340 Q HN 0.773 nan 8.270 nan 0.000 0.471 341 N N 0.335 118.980 118.700 -0.093 0.000 2.322 341 N HA -0.017 4.723 4.740 0.000 0.000 0.194 341 N C -0.715 174.759 175.510 -0.060 0.000 1.126 341 N CA -0.105 52.902 53.050 -0.072 0.000 0.845 341 N CB 0.545 38.984 38.487 -0.081 0.000 0.976 341 N HN 0.111 nan 8.380 nan 0.000 0.475 342 D N 0.000 120.363 120.400 -0.062 0.000 6.856 342 D HA 0.000 4.640 4.640 0.000 0.000 0.175 342 D CA 0.000 53.972 54.000 -0.047 0.000 0.868 342 D CB 0.000 40.770 40.800 -0.051 0.000 0.688 342 D HN 0.000 nan 8.370 nan 0.000 0.683