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 1ipw_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLLNVPAGKD LPEDIYVVIE IPANADPIKY EIDKESGALF VDRFMSTAMF DATA SEQUENCE YPCNYGYINH TLSLDGDPVD VLVPTPYPLQ PGSVIRCRPV GVLKMTDEAG DATA SEQUENCE EDAKLVAVPH SKLSKEYDHI KDVNDLPELL KAQIAHFFEH YKDLEKGKWV DATA SEQUENCE KVEGWENAEA AKAEIVASFE RAK 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.594 174.600 -0.010 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.209 63.200 0.015 0.000 0.593 2 L N 0.749 121.967 121.223 -0.008 0.000 2.265 2 L HA -0.025 4.316 4.340 0.001 0.000 0.215 2 L C 2.032 178.896 176.870 -0.010 0.000 1.117 2 L CA 1.067 55.894 54.840 -0.022 0.000 0.782 2 L CB -0.700 41.363 42.059 0.006 0.000 0.914 2 L HN 0.653 nan 8.230 nan 0.000 0.441 3 L N -0.471 120.764 121.223 0.020 0.000 2.275 3 L HA -0.148 4.193 4.340 0.001 0.000 0.215 3 L C 1.507 178.407 176.870 0.050 0.000 1.119 3 L CA 0.627 55.489 54.840 0.035 0.000 0.790 3 L CB -0.449 41.640 42.059 0.050 0.000 0.919 3 L HN 0.340 nan 8.230 nan 0.000 0.443 4 N N -0.881 117.842 118.700 0.040 0.000 2.280 4 N HA 0.067 4.808 4.740 0.001 0.000 0.192 4 N C 0.101 175.646 175.510 0.057 0.000 1.109 4 N CA 0.106 53.206 53.050 0.084 0.000 0.855 4 N CB 0.354 38.873 38.487 0.053 0.000 0.974 4 N HN -0.019 nan 8.380 nan 0.000 0.482 5 V N 4.094 123.979 119.914 -0.048 0.000 2.585 5 V HA 0.109 4.230 4.120 0.001 0.000 0.296 5 V C -1.763 174.309 176.094 -0.037 0.000 1.035 5 V CA -1.068 61.175 62.300 -0.096 0.000 1.084 5 V CB 0.759 32.471 31.823 -0.184 0.000 0.953 5 V HN 0.082 nan 8.190 nan 0.000 0.483 6 P HA 0.163 nan 4.420 nan 0.000 0.274 6 P C 0.430 177.899 177.300 0.281 0.000 1.246 6 P CA -0.244 63.039 63.100 0.306 0.000 0.795 6 P CB 1.083 32.962 31.700 0.297 0.000 1.006 7 A N 1.392 124.394 122.820 0.303 0.000 1.972 7 A HA 0.267 4.588 4.320 0.001 0.000 0.219 7 A C 1.125 178.711 177.584 0.003 0.000 1.169 7 A CA 1.842 53.970 52.037 0.152 0.000 0.635 7 A CB -1.104 17.990 19.000 0.157 0.000 0.810 7 A HN 0.806 nan 8.150 nan 0.000 0.446 8 G N -2.794 105.971 108.800 -0.059 0.000 2.316 8 G HA2 0.368 4.329 3.960 0.001 0.000 0.296 8 G HA3 0.368 4.329 3.960 0.001 0.000 0.296 8 G C -0.032 174.669 174.900 -0.333 0.000 1.399 8 G CA -0.051 44.818 45.100 -0.386 0.000 0.833 8 G HN -0.144 nan 8.290 nan 0.000 0.565 9 K N -0.650 119.469 120.400 -0.468 0.000 2.076 9 K HA 0.085 4.406 4.320 0.001 0.000 0.204 9 K C 0.123 176.615 176.600 -0.179 0.000 1.051 9 K CA 1.459 57.589 56.287 -0.261 0.000 0.949 9 K CB 0.184 32.513 32.500 -0.286 0.000 0.726 9 K HN 0.521 nan 8.250 nan 0.000 0.443 10 D N 0.169 120.450 120.400 -0.199 0.000 2.411 10 D HA 0.153 4.794 4.640 0.001 0.000 0.239 10 D C -0.845 175.353 176.300 -0.170 0.000 1.307 10 D CA -0.133 53.776 54.000 -0.152 0.000 0.930 10 D CB 0.208 40.948 40.800 -0.101 0.000 1.395 10 D HN -0.140 nan 8.370 nan 0.000 0.536 11 L N 3.172 124.257 121.223 -0.230 0.000 2.485 11 L HA 0.276 4.617 4.340 0.001 0.000 0.275 11 L C -1.023 175.754 176.870 -0.155 0.000 1.207 11 L CA -0.715 53.984 54.840 -0.235 0.000 0.855 11 L CB 0.586 42.409 42.059 -0.394 0.000 1.114 11 L HN 0.393 nan 8.230 nan 0.000 0.485 12 P HA 0.083 nan 4.420 nan 0.000 0.268 12 P C 0.504 177.760 177.300 -0.075 0.000 1.329 12 P CA 0.096 63.140 63.100 -0.093 0.000 0.899 12 P CB 0.670 32.337 31.700 -0.055 0.000 1.378 13 E N 0.518 120.676 120.200 -0.071 0.000 2.112 13 E HA -0.038 4.313 4.350 0.001 0.000 0.190 13 E C 0.243 176.817 176.600 -0.043 0.000 0.979 13 E CA 1.155 57.526 56.400 -0.049 0.000 0.814 13 E CB -0.052 29.626 29.700 -0.037 0.000 0.762 13 E HN 0.244 nan 8.360 nan 0.000 0.460 14 D N 0.203 120.554 120.400 -0.082 0.000 2.469 14 D HA 0.295 4.936 4.640 0.001 0.000 0.251 14 D C -0.507 175.648 176.300 -0.241 0.000 1.173 14 D CA -0.435 53.499 54.000 -0.110 0.000 0.882 14 D CB 0.490 41.223 40.800 -0.112 0.000 1.129 14 D HN -0.019 nan 8.370 nan 0.000 0.549 15 I N -0.856 119.566 120.570 -0.247 0.000 3.108 15 I HA 0.648 4.819 4.170 0.001 0.000 0.312 15 I C -1.296 174.604 176.117 -0.362 0.000 1.095 15 I CA -0.996 60.126 61.300 -0.297 0.000 1.000 15 I CB 1.953 39.864 38.000 -0.149 0.000 1.229 15 I HN 0.016 nan 8.210 nan 0.000 0.454 16 Y N 1.765 122.007 120.300 -0.097 0.000 2.429 16 Y HA 0.715 5.266 4.550 0.001 0.000 0.342 16 Y C -0.313 175.495 175.900 -0.153 0.000 1.004 16 Y CA -1.162 56.868 58.100 -0.117 0.000 1.075 16 Y CB 2.228 40.615 38.460 -0.122 0.000 1.214 16 Y HN 0.274 nan 8.280 nan 0.000 0.455 17 V N 3.789 123.709 119.914 0.010 0.000 2.487 17 V HA 0.378 4.498 4.120 0.001 0.000 0.298 17 V C -0.744 175.213 176.094 -0.228 0.000 1.028 17 V CA -1.063 61.154 62.300 -0.139 0.000 0.860 17 V CB 1.897 33.654 31.823 -0.110 0.000 0.991 17 V HN 0.506 nan 8.190 nan 0.000 0.427 18 V N 6.198 125.832 119.914 -0.467 0.000 2.408 18 V HA 0.298 4.419 4.120 0.001 0.000 0.267 18 V C 0.281 176.169 176.094 -0.344 0.000 1.047 18 V CA -0.379 61.624 62.300 -0.495 0.000 0.937 18 V CB 0.969 32.269 31.823 -0.872 0.000 0.999 18 V HN 0.539 nan 8.190 nan 0.000 0.472 19 I N 4.942 125.408 120.570 -0.174 0.000 2.496 19 I HA 0.225 4.396 4.170 0.001 0.000 0.285 19 I C 1.134 177.238 176.117 -0.021 0.000 1.080 19 I CA 0.492 61.741 61.300 -0.084 0.000 1.404 19 I CB 0.844 38.811 38.000 -0.056 0.000 1.403 19 I HN 0.751 nan 8.210 nan 0.000 0.539 20 E N 5.033 125.261 120.200 0.045 0.000 2.332 20 E HA 0.327 4.678 4.350 0.001 0.000 0.202 20 E C -0.150 176.532 176.600 0.136 0.000 0.877 20 E CA 0.329 56.800 56.400 0.119 0.000 0.979 20 E CB 0.913 30.741 29.700 0.214 0.000 0.969 20 E HN 0.465 nan 8.360 nan 0.000 0.495 21 I N 2.454 123.076 120.570 0.088 0.000 2.447 21 I HA 0.313 4.483 4.170 0.001 0.000 0.287 21 I C -2.624 173.499 176.117 0.010 0.000 1.023 21 I CA -2.589 58.732 61.300 0.036 0.000 1.083 21 I CB 2.115 39.961 38.000 -0.258 0.000 1.245 21 I HN -0.215 nan 8.210 nan 0.000 0.434 22 P HA 0.222 nan 4.420 nan 0.000 0.274 22 P C -0.589 176.755 177.300 0.073 0.000 1.256 22 P CA -0.391 62.742 63.100 0.055 0.000 0.795 22 P CB 0.668 32.404 31.700 0.060 0.000 1.038 23 A N 1.479 124.344 122.820 0.074 0.000 2.386 23 A HA 0.265 4.586 4.320 0.001 0.000 0.248 23 A C 0.598 178.217 177.584 0.058 0.000 1.082 23 A CA -0.018 52.077 52.037 0.096 0.000 0.789 23 A CB -1.027 18.022 19.000 0.081 0.000 1.025 23 A HN 0.702 nan 8.150 nan 0.000 0.490 24 N N -1.321 117.411 118.700 0.053 0.000 2.678 24 N HA -0.116 4.625 4.740 0.001 0.000 0.268 24 N C -0.208 175.190 175.510 -0.187 0.000 1.010 24 N CA 1.047 53.917 53.050 -0.300 0.000 0.784 24 N CB -1.056 37.212 38.487 -0.365 0.000 0.905 24 N HN 1.172 nan 8.380 nan 0.000 0.552 25 A N 0.377 123.193 122.820 -0.007 0.000 2.392 25 A HA 0.640 4.961 4.320 0.001 0.000 0.283 25 A C -0.267 177.378 177.584 0.102 0.000 1.197 25 A CA -0.639 51.430 52.037 0.052 0.000 0.895 25 A CB 0.657 19.728 19.000 0.119 0.000 1.400 25 A HN 0.350 nan 8.150 nan 0.000 0.461 26 D N 1.220 121.691 120.400 0.118 0.000 2.382 26 D HA 0.266 4.907 4.640 0.001 0.000 0.240 26 D C -1.956 174.452 176.300 0.181 0.000 1.146 26 D CA -0.744 53.341 54.000 0.142 0.000 0.897 26 D CB 0.362 41.242 40.800 0.135 0.000 1.197 26 D HN 0.242 nan 8.370 nan 0.000 0.432 27 P HA 0.103 nan 4.420 nan 0.000 0.237 27 P C -0.409 176.980 177.300 0.149 0.000 1.701 27 P CA 0.282 63.508 63.100 0.209 0.000 0.955 27 P CB -0.481 31.343 31.700 0.206 0.000 1.937 28 I N 0.802 121.397 120.570 0.041 0.000 2.355 28 I HA 0.270 4.441 4.170 0.001 0.000 0.288 28 I C 0.725 176.646 176.117 -0.327 0.000 0.999 28 I CA -0.890 60.257 61.300 -0.256 0.000 1.163 28 I CB 1.965 39.692 38.000 -0.454 0.000 1.316 28 I HN -0.102 nan 8.210 nan 0.000 0.454 29 K N 6.946 127.188 120.400 -0.262 0.000 2.273 29 K HA 0.289 4.610 4.320 0.001 0.000 0.287 29 K C -1.220 175.254 176.600 -0.209 0.000 1.089 29 K CA -0.289 55.937 56.287 -0.102 0.000 0.909 29 K CB 0.391 32.934 32.500 0.070 0.000 1.123 29 K HN 0.339 nan 8.250 nan 0.000 0.473 30 Y N 2.117 122.431 120.300 0.022 0.000 2.354 30 Y HA 0.295 4.846 4.550 0.001 0.000 0.322 30 Y C 0.184 176.133 175.900 0.082 0.000 1.253 30 Y CA -0.266 57.858 58.100 0.040 0.000 1.272 30 Y CB 1.333 39.817 38.460 0.040 0.000 1.255 30 Y HN 0.524 nan 8.280 nan 0.000 0.500 31 E N 1.573 121.949 120.200 0.294 0.000 2.321 31 E HA 0.282 4.633 4.350 0.001 0.000 0.281 31 E C -1.505 175.190 176.600 0.157 0.000 0.910 31 E CA -0.739 55.771 56.400 0.183 0.000 0.770 31 E CB 2.020 31.782 29.700 0.104 0.000 1.225 31 E HN 0.344 nan 8.360 nan 0.000 0.417 32 I N 2.680 123.316 120.570 0.110 0.000 2.436 32 I HA 0.017 4.188 4.170 0.001 0.000 0.289 32 I C 0.397 176.471 176.117 -0.072 0.000 1.083 32 I CA -0.048 61.303 61.300 0.086 0.000 1.372 32 I CB -0.083 38.025 38.000 0.179 0.000 1.408 32 I HN 0.566 nan 8.210 nan 0.000 0.516 33 D N 5.434 125.744 120.400 -0.150 0.000 2.401 33 D HA -0.028 4.613 4.640 0.001 0.000 0.254 33 D C 1.099 177.267 176.300 -0.220 0.000 1.192 33 D CA 0.074 53.829 54.000 -0.408 0.000 0.885 33 D CB 0.927 41.201 40.800 -0.877 0.000 1.147 33 D HN 0.265 nan 8.370 nan 0.000 0.478 34 K N 2.138 122.409 120.400 -0.215 0.000 2.211 34 K HA -0.134 4.187 4.320 0.001 0.000 0.204 34 K C 1.253 177.799 176.600 -0.089 0.000 1.047 34 K CA 1.389 57.592 56.287 -0.140 0.000 0.935 34 K CB 0.150 32.566 32.500 -0.140 0.000 0.728 34 K HN 0.576 nan 8.250 nan 0.000 0.452 35 E N -1.531 118.606 120.200 -0.104 0.000 2.216 35 E HA -0.025 4.326 4.350 0.001 0.000 0.192 35 E C 1.611 178.200 176.600 -0.018 0.000 0.973 35 E CA 1.003 57.372 56.400 -0.053 0.000 0.851 35 E CB 0.361 30.029 29.700 -0.054 0.000 0.804 35 E HN 0.331 nan 8.360 nan 0.000 0.477 36 S N -1.054 114.637 115.700 -0.015 0.000 2.483 36 S HA 0.216 4.687 4.470 0.001 0.000 0.221 36 S C 1.781 176.412 174.600 0.053 0.000 1.030 36 S CA 0.362 58.590 58.200 0.047 0.000 0.925 36 S CB 0.713 63.992 63.200 0.132 0.000 0.795 36 S HN 0.322 nan 8.310 nan 0.000 0.511 37 G N 1.335 110.155 108.800 0.034 0.000 2.179 37 G HA2 -0.115 3.846 3.960 0.001 0.000 0.260 37 G HA3 -0.115 3.846 3.960 0.001 0.000 0.260 37 G C 0.261 175.213 174.900 0.087 0.000 0.977 37 G CA 0.057 45.187 45.100 0.051 0.000 0.641 37 G HN 1.234 nan 8.290 nan 0.000 0.533 38 A N -0.405 122.503 122.820 0.147 0.000 2.322 38 A HA 0.756 5.077 4.320 0.001 0.000 0.269 38 A C 0.281 178.044 177.584 0.298 0.000 1.094 38 A CA -0.131 52.034 52.037 0.213 0.000 0.807 38 A CB 0.883 20.057 19.000 0.290 0.000 1.047 38 A HN 1.324 nan 8.150 nan 0.000 0.487 39 L N 2.268 123.619 121.223 0.212 0.000 2.342 39 L HA 0.457 4.798 4.340 0.001 0.000 0.285 39 L C -1.184 175.889 176.870 0.339 0.000 1.095 39 L CA 0.236 55.205 54.840 0.216 0.000 0.843 39 L CB -0.638 41.425 42.059 0.007 0.000 1.201 39 L HN 0.515 nan 8.230 nan 0.000 0.445 40 F N 3.753 123.768 119.950 0.109 0.000 2.399 40 F HA 0.392 4.920 4.527 0.001 0.000 0.328 40 F C 0.286 176.181 175.800 0.158 0.000 1.084 40 F CA -0.690 57.375 58.000 0.108 0.000 1.053 40 F CB 1.439 40.473 39.000 0.057 0.000 1.209 40 F HN -0.014 nan 8.300 nan 0.000 0.502 41 V N 2.884 122.913 119.914 0.192 0.000 2.389 41 V HA 0.028 4.148 4.120 0.001 0.000 0.264 41 V C 0.562 176.632 176.094 -0.040 0.000 1.049 41 V CA -0.125 62.145 62.300 -0.050 0.000 0.932 41 V CB 0.898 32.588 31.823 -0.222 0.000 1.011 41 V HN 0.787 nan 8.190 nan 0.000 0.475 42 D N 4.406 124.774 120.400 -0.053 0.000 2.123 42 D HA -0.005 4.636 4.640 0.001 0.000 0.200 42 D C 0.900 177.150 176.300 -0.083 0.000 0.976 42 D CA 1.126 55.120 54.000 -0.010 0.000 0.831 42 D CB 0.383 41.202 40.800 0.032 0.000 0.974 42 D HN 0.748 nan 8.370 nan 0.000 0.469 43 R N -2.510 117.857 120.500 -0.223 0.000 3.033 43 R HA 0.176 4.517 4.340 0.001 0.000 0.284 43 R C -1.655 174.422 176.300 -0.372 0.000 0.997 43 R CA -0.801 55.164 56.100 -0.224 0.000 0.851 43 R CB -0.359 29.917 30.300 -0.039 0.000 1.297 43 R HN -0.127 nan 8.270 nan 0.000 0.518 44 F N 2.096 122.040 119.950 -0.010 0.000 2.391 44 F HA 0.436 4.964 4.527 0.001 0.000 0.359 44 F C 0.863 176.672 175.800 0.015 0.000 1.122 44 F CA -0.749 57.247 58.000 -0.006 0.000 1.120 44 F CB 1.477 40.473 39.000 -0.006 0.000 1.142 44 F HN 0.238 nan 8.300 nan 0.000 0.483 45 M N 2.359 122.052 119.600 0.155 0.000 2.250 45 M HA -0.004 4.477 4.480 0.001 0.000 0.337 45 M C 1.337 177.700 176.300 0.105 0.000 1.161 45 M CA 0.294 55.664 55.300 0.117 0.000 1.088 45 M CB 0.581 33.270 32.600 0.148 0.000 1.639 45 M HN 0.762 nan 8.290 nan 0.000 0.447 46 S N -0.427 115.302 115.700 0.048 0.000 2.470 46 S HA -0.001 4.470 4.470 0.001 0.000 0.225 46 S C 0.859 175.474 174.600 0.024 0.000 1.006 46 S CA 0.322 58.542 58.200 0.033 0.000 0.934 46 S CB -0.639 62.564 63.200 0.005 0.000 0.778 46 S HN 0.832 nan 8.310 nan 0.000 0.517 47 T N 0.046 114.609 114.554 0.014 0.000 2.874 47 T HA 0.707 5.058 4.350 0.001 0.000 0.281 47 T C 0.133 174.866 174.700 0.055 0.000 0.994 47 T CA -0.450 61.657 62.100 0.013 0.000 1.015 47 T CB 1.451 70.302 68.868 -0.028 0.000 1.028 47 T HN 0.237 nan 8.240 nan 0.000 0.523 48 A N 2.734 125.588 122.820 0.056 0.000 3.168 48 A HA 0.560 4.881 4.320 0.001 0.000 0.260 48 A C 0.194 177.844 177.584 0.110 0.000 1.598 48 A CA -0.674 51.419 52.037 0.093 0.000 1.285 48 A CB -1.036 18.012 19.000 0.079 0.000 1.149 48 A HN 0.824 nan 8.150 nan 0.000 0.630 49 M N 0.448 120.124 119.600 0.125 0.000 2.658 49 M HA 0.762 5.243 4.480 0.001 0.000 0.295 49 M C -1.003 175.430 176.300 0.221 0.000 1.248 49 M CA -0.714 54.641 55.300 0.093 0.000 0.843 49 M CB 2.370 35.013 32.600 0.072 0.000 1.749 49 M HN 0.533 nan 8.290 nan 0.000 0.464 50 F N -1.226 118.821 119.950 0.163 0.000 2.619 50 F HA 0.621 5.148 4.527 0.001 0.000 0.308 50 F C -1.616 173.977 175.800 -0.345 0.000 1.097 50 F CA -1.421 56.604 58.000 0.043 0.000 0.953 50 F CB 0.453 39.486 39.000 0.054 0.000 1.287 50 F HN 0.363 nan 8.300 nan 0.000 0.446 51 Y N 2.550 122.635 120.300 -0.359 0.000 2.632 51 Y HA 0.243 4.794 4.550 0.001 0.000 0.329 51 Y C -1.625 174.096 175.900 -0.300 0.000 1.174 51 Y CA -0.948 56.631 58.100 -0.868 0.000 1.469 51 Y CB 0.469 38.637 38.460 -0.486 0.000 1.242 51 Y HN 0.442 nan 8.280 nan 0.000 0.540 52 P HA -0.002 nan 4.420 nan 0.000 0.233 52 P C -0.456 176.904 177.300 0.101 0.000 1.167 52 P CA 0.884 63.995 63.100 0.018 0.000 0.770 52 P CB 0.369 32.033 31.700 -0.061 0.000 0.837 53 C N -1.916 117.441 119.300 0.094 0.000 3.236 53 C HA 0.345 4.806 4.460 0.001 0.000 0.312 53 C C -0.221 174.846 174.990 0.129 0.000 1.374 53 C CA -1.052 58.038 59.018 0.120 0.000 1.455 53 C CB 1.405 29.231 27.740 0.143 0.000 1.834 53 C HN 0.055 nan 8.230 nan 0.000 0.460 54 N N 0.757 119.516 118.700 0.098 0.000 2.518 54 N HA 0.254 4.995 4.740 0.001 0.000 0.266 54 N C -1.249 174.337 175.510 0.126 0.000 1.196 54 N CA 0.243 53.339 53.050 0.076 0.000 0.947 54 N CB 0.695 39.205 38.487 0.037 0.000 1.098 54 N HN 0.732 nan 8.380 nan 0.000 0.450 55 Y N -0.019 120.230 120.300 -0.085 0.000 2.425 55 Y HA 0.586 5.137 4.550 0.002 0.000 0.344 55 Y C 0.055 175.934 175.900 -0.035 0.000 0.969 55 Y CA -0.389 57.673 58.100 -0.063 0.000 1.052 55 Y CB 1.263 39.576 38.460 -0.245 0.000 1.215 55 Y HN 0.620 nan 8.280 nan 0.000 0.451 56 G N 3.154 111.698 108.800 -0.426 0.000 2.694 56 G HA2 0.430 4.391 3.960 0.001 0.000 0.246 56 G HA3 0.430 4.391 3.960 0.001 0.000 0.246 56 G C -2.025 172.743 174.900 -0.218 0.000 1.205 56 G CA -0.157 44.795 45.100 -0.248 0.000 0.891 56 G HN 0.855 nan 8.290 nan 0.000 0.515 57 Y N -1.555 118.621 120.300 -0.207 0.000 2.689 57 Y HA 0.814 5.365 4.550 0.001 0.000 0.333 57 Y C -1.064 174.784 175.900 -0.088 0.000 1.190 57 Y CA -1.740 56.266 58.100 -0.157 0.000 1.063 57 Y CB 0.988 39.373 38.460 -0.126 0.000 1.294 57 Y HN 0.500 nan 8.280 nan 0.000 0.466 58 I N 2.656 123.254 120.570 0.047 0.000 2.336 58 I HA 0.260 4.431 4.170 0.001 0.000 0.292 58 I C -0.287 175.916 176.117 0.142 0.000 0.991 58 I CA -0.579 60.718 61.300 -0.004 0.000 1.227 58 I CB 1.223 39.248 38.000 0.041 0.000 1.366 58 I HN 0.633 nan 8.210 nan 0.000 0.466 59 N N 3.726 122.429 118.700 0.005 0.000 2.467 59 N HA 0.134 4.874 4.740 0.001 0.000 0.262 59 N C 0.008 175.549 175.510 0.052 0.000 1.234 59 N CA 0.334 53.405 53.050 0.034 0.000 0.952 59 N CB 0.190 38.521 38.487 -0.261 0.000 1.158 59 N HN 0.614 nan 8.380 nan 0.000 0.463 60 H N -2.392 116.796 119.070 0.195 0.000 2.862 60 H HA -0.156 4.401 4.556 0.002 0.000 0.290 60 H C -0.642 174.789 175.328 0.171 0.000 1.211 60 H CA 0.870 57.012 56.048 0.157 0.000 1.140 60 H CB -2.027 27.868 29.762 0.222 0.000 1.341 60 H HN 0.636 nan 8.280 nan 0.000 0.392 61 T N -1.439 113.255 114.554 0.233 0.000 2.906 61 T HA 0.629 4.980 4.350 0.001 0.000 0.295 61 T C -0.615 174.140 174.700 0.091 0.000 1.061 61 T CA -1.139 61.069 62.100 0.181 0.000 1.000 61 T CB 2.925 71.905 68.868 0.186 0.000 1.103 61 T HN 0.178 nan 8.240 nan 0.000 0.486 62 L N 2.401 123.657 121.223 0.055 0.000 2.446 62 L HA 0.628 4.969 4.340 0.001 0.000 0.268 62 L C -0.022 176.857 176.870 0.015 0.000 0.975 62 L CA -0.174 54.676 54.840 0.017 0.000 0.848 62 L CB 1.707 43.764 42.059 -0.004 0.000 1.225 62 L HN 1.047 nan 8.230 nan 0.000 0.410 63 S N 3.789 119.494 115.700 0.009 0.000 2.681 63 S HA 0.455 4.925 4.470 0.001 0.000 0.270 63 S C 1.068 175.665 174.600 -0.006 0.000 1.209 63 S CA -0.824 57.379 58.200 0.005 0.000 0.988 63 S CB 0.850 64.052 63.200 0.004 0.000 1.006 63 S HN 0.658 nan 8.310 nan 0.000 0.558 64 L N 0.736 121.954 121.223 -0.008 0.000 2.633 64 L HA -0.005 4.336 4.340 0.001 0.000 0.235 64 L C 1.187 178.045 176.870 -0.019 0.000 1.163 64 L CA 0.774 55.606 54.840 -0.013 0.000 0.859 64 L CB -0.879 41.173 42.059 -0.012 0.000 0.973 64 L HN 0.792 nan 8.230 nan 0.000 0.451 65 D N -1.501 118.886 120.400 -0.022 0.000 2.349 65 D HA 0.107 4.748 4.640 0.001 0.000 0.214 65 D C 1.489 177.771 176.300 -0.030 0.000 1.063 65 D CA 0.572 54.555 54.000 -0.028 0.000 0.847 65 D CB 0.398 41.179 40.800 -0.031 0.000 0.933 65 D HN 0.121 nan 8.370 nan 0.000 0.513 66 G N -0.377 108.406 108.800 -0.028 0.000 2.195 66 G HA2 -0.230 3.731 3.960 0.001 0.000 0.246 66 G HA3 -0.230 3.731 3.960 0.001 0.000 0.246 66 G C -0.175 174.701 174.900 -0.041 0.000 0.984 66 G CA 0.253 45.334 45.100 -0.033 0.000 0.633 66 G HN 0.436 nan 8.290 nan 0.000 0.525 67 D N 0.904 121.279 120.400 -0.041 0.000 2.326 67 D HA 0.526 5.167 4.640 0.001 0.000 0.248 67 D C -2.417 173.856 176.300 -0.044 0.000 1.001 67 D CA -1.407 52.556 54.000 -0.061 0.000 0.961 67 D CB 1.509 42.273 40.800 -0.059 0.000 1.183 67 D HN 0.019 nan 8.370 nan 0.000 0.502 68 P HA 0.010 nan 4.420 nan 0.000 0.271 68 P C -0.273 177.046 177.300 0.032 0.000 1.244 68 P CA -0.328 62.776 63.100 0.006 0.000 0.793 68 P CB 0.592 32.291 31.700 -0.002 0.000 0.984 69 V N 2.555 122.510 119.914 0.068 0.000 2.529 69 V HA 0.000 4.121 4.120 0.001 0.000 0.292 69 V C 0.359 176.471 176.094 0.030 0.000 1.028 69 V CA 0.498 62.823 62.300 0.042 0.000 1.074 69 V CB -0.264 31.586 31.823 0.045 0.000 0.958 69 V HN 0.481 nan 8.190 nan 0.000 0.481 70 D N 3.992 124.382 120.400 -0.016 0.000 2.304 70 D HA 0.468 5.109 4.640 0.001 0.000 0.250 70 D C -0.365 175.867 176.300 -0.114 0.000 1.107 70 D CA 0.054 53.985 54.000 -0.115 0.000 0.885 70 D CB 1.973 42.742 40.800 -0.053 0.000 1.192 70 D HN 0.277 nan 8.370 nan 0.000 0.436 71 V N 2.460 122.249 119.914 -0.208 0.000 2.760 71 V HA 0.358 4.479 4.120 0.001 0.000 0.309 71 V C -0.141 175.916 176.094 -0.062 0.000 1.077 71 V CA -0.850 61.397 62.300 -0.089 0.000 0.910 71 V CB 2.068 33.849 31.823 -0.070 0.000 1.008 71 V HN 0.328 nan 8.190 nan 0.000 0.424 72 L N 4.134 125.415 121.223 0.096 0.000 2.307 72 L HA 0.763 5.104 4.340 0.001 0.000 0.284 72 L C -0.817 176.110 176.870 0.094 0.000 1.023 72 L CA -0.679 54.278 54.840 0.194 0.000 0.810 72 L CB 1.952 44.200 42.059 0.314 0.000 1.231 72 L HN 0.426 nan 8.230 nan 0.000 0.423 73 V N 3.914 123.863 119.914 0.060 0.000 2.447 73 V HA 0.359 4.480 4.120 0.001 0.000 0.292 73 V C -2.267 173.814 176.094 -0.022 0.000 1.021 73 V CA -1.438 60.853 62.300 -0.015 0.000 0.850 73 V CB 1.677 33.469 31.823 -0.050 0.000 1.005 73 V HN 0.573 nan 8.190 nan 0.000 0.426 74 P HA 0.410 nan 4.420 nan 0.000 0.275 74 P C -0.452 176.792 177.300 -0.093 0.000 1.227 74 P CA 0.151 63.243 63.100 -0.012 0.000 0.781 74 P CB 1.439 33.167 31.700 0.046 0.000 0.906 75 T N -1.086 113.479 114.554 0.019 0.000 2.894 75 T HA 0.427 4.778 4.350 0.001 0.000 0.309 75 T C -2.244 172.501 174.700 0.074 0.000 1.208 75 T CA -1.745 60.386 62.100 0.051 0.000 1.016 75 T CB 0.846 69.736 68.868 0.037 0.000 1.192 75 T HN 0.023 nan 8.240 nan 0.000 0.491 76 P HA 0.041 nan 4.420 nan 0.000 0.216 76 P C -0.594 176.355 177.300 -0.585 0.000 1.150 76 P CA 1.239 64.174 63.100 -0.275 0.000 0.837 76 P CB -0.091 31.441 31.700 -0.281 0.000 0.786 77 Y N -3.187 117.153 120.300 0.066 0.000 2.545 77 Y HA 0.449 5.000 4.550 0.001 0.000 0.348 77 Y C -2.353 173.566 175.900 0.032 0.000 1.002 77 Y CA -3.239 54.885 58.100 0.040 0.000 1.039 77 Y CB 0.356 38.833 38.460 0.028 0.000 1.271 77 Y HN -0.319 nan 8.280 nan 0.000 0.467 78 P HA 0.115 nan 4.420 nan 0.000 0.266 78 P C -0.753 176.601 177.300 0.091 0.000 1.195 78 P CA 0.204 63.364 63.100 0.100 0.000 0.768 78 P CB 0.542 32.288 31.700 0.077 0.000 0.838 79 L N 2.187 123.444 121.223 0.057 0.000 2.387 79 L HA 0.314 4.655 4.340 0.001 0.000 0.266 79 L C 0.873 177.750 176.870 0.011 0.000 1.059 79 L CA -1.064 53.795 54.840 0.033 0.000 0.801 79 L CB 0.552 42.620 42.059 0.016 0.000 1.223 79 L HN 0.252 nan 8.230 nan 0.000 0.456 80 Q N 1.308 121.103 119.800 -0.009 0.000 2.314 80 Q HA 0.254 4.595 4.340 0.001 0.000 0.258 80 Q C -2.257 173.712 176.000 -0.053 0.000 0.954 80 Q CA -1.671 54.113 55.803 -0.032 0.000 0.890 80 Q CB 0.952 29.666 28.738 -0.040 0.000 1.210 80 Q HN 0.209 nan 8.270 nan 0.000 0.410 81 P HA 0.073 nan 4.420 nan 0.000 0.268 81 P C 0.424 177.657 177.300 -0.113 0.000 1.205 81 P CA 0.638 63.668 63.100 -0.116 0.000 0.771 81 P CB 0.600 32.137 31.700 -0.272 0.000 0.858 82 G N 1.326 110.077 108.800 -0.082 0.000 2.175 82 G HA2 -0.207 3.754 3.960 0.001 0.000 0.244 82 G HA3 -0.207 3.754 3.960 0.001 0.000 0.244 82 G C 0.270 175.121 174.900 -0.080 0.000 0.982 82 G CA 0.237 45.295 45.100 -0.071 0.000 0.641 82 G HN 0.755 nan 8.290 nan 0.000 0.527 83 S N -0.928 114.723 115.700 -0.081 0.000 2.672 83 S HA 0.811 5.282 4.470 0.001 0.000 0.276 83 S C -0.092 174.442 174.600 -0.109 0.000 1.207 83 S CA -0.378 57.771 58.200 -0.085 0.000 1.002 83 S CB 2.820 65.983 63.200 -0.061 0.000 0.998 83 S HN 1.014 nan 8.310 nan 0.000 0.542 84 V N 2.010 121.850 119.914 -0.124 0.000 2.495 84 V HA 0.569 4.690 4.120 0.001 0.000 0.298 84 V C -0.302 175.742 176.094 -0.083 0.000 1.031 84 V CA -0.737 61.475 62.300 -0.147 0.000 0.871 84 V CB 1.282 32.955 31.823 -0.249 0.000 0.988 84 V HN 0.944 nan 8.190 nan 0.000 0.432 85 I N 3.965 124.519 120.570 -0.026 0.000 2.545 85 I HA 0.567 4.738 4.170 0.001 0.000 0.292 85 I C -0.002 176.184 176.117 0.116 0.000 1.040 85 I CA -0.852 60.466 61.300 0.029 0.000 1.068 85 I CB 1.627 39.623 38.000 -0.006 0.000 1.251 85 I HN 0.648 nan 8.210 nan 0.000 0.424 86 R N 6.681 127.269 120.500 0.146 0.000 2.267 86 R HA 0.548 4.889 4.340 0.001 0.000 0.319 86 R C -1.437 174.893 176.300 0.050 0.000 1.067 86 R CA -0.126 56.029 56.100 0.093 0.000 0.936 86 R CB 0.449 30.771 30.300 0.038 0.000 1.006 86 R HN 0.759 nan 8.270 nan 0.000 0.452 87 C N 2.650 121.952 119.300 0.003 0.000 3.318 87 C HA 0.643 5.104 4.460 0.001 0.000 0.329 87 C C -1.062 173.928 174.990 0.000 0.000 1.449 87 C CA -1.104 57.914 59.018 0.000 0.000 1.397 87 C CB 2.053 29.764 27.740 -0.048 0.000 1.810 87 C HN 0.934 nan 8.230 nan 0.000 0.449 88 R N 0.733 121.220 120.500 -0.022 0.000 2.575 88 R HA 0.617 4.958 4.340 0.001 0.000 0.293 88 R C -3.240 173.036 176.300 -0.041 0.000 0.983 88 R CA -1.106 54.977 56.100 -0.029 0.000 0.887 88 R CB 1.446 31.725 30.300 -0.035 0.000 1.184 88 R HN 0.469 nan 8.270 nan 0.000 0.445 89 P HA -0.040 nan 4.420 nan 0.000 0.269 89 P C 0.467 177.760 177.300 -0.013 0.000 1.209 89 P CA -0.299 62.790 63.100 -0.018 0.000 0.776 89 P CB 1.476 33.169 31.700 -0.012 0.000 0.876 90 V N -1.293 118.623 119.914 0.004 0.000 3.392 90 V HA 0.616 4.737 4.120 0.001 0.000 0.285 90 V C 0.327 176.442 176.094 0.035 0.000 1.582 90 V CA 0.597 62.898 62.300 0.002 0.000 1.034 90 V CB 0.243 32.051 31.823 -0.025 0.000 0.846 90 V HN 0.783 nan 8.190 nan 0.000 0.431 91 G N -0.694 108.155 108.800 0.082 0.000 2.451 91 G HA2 0.556 4.517 3.960 0.001 0.000 0.292 91 G HA3 0.556 4.517 3.960 0.001 0.000 0.292 91 G C -2.040 172.983 174.900 0.206 0.000 1.427 91 G CA 0.055 45.250 45.100 0.160 0.000 0.792 91 G HN 1.133 nan 8.290 nan 0.000 0.498 92 V N -0.057 120.017 119.914 0.266 0.000 2.777 92 V HA 0.715 4.836 4.120 0.001 0.000 0.306 92 V C -1.580 174.538 176.094 0.041 0.000 1.112 92 V CA -0.857 61.527 62.300 0.139 0.000 0.917 92 V CB 1.600 33.455 31.823 0.053 0.000 1.018 92 V HN 1.202 nan 8.190 nan 0.000 0.426 93 L N 7.523 128.601 121.223 -0.241 0.000 2.261 93 L HA 0.600 4.941 4.340 0.001 0.000 0.289 93 L C -0.053 176.576 176.870 -0.403 0.000 1.059 93 L CA 0.149 54.570 54.840 -0.699 0.000 0.816 93 L CB 0.680 42.172 42.059 -0.945 0.000 1.191 93 L HN 0.587 nan 8.230 nan 0.000 0.431 94 K N 7.524 127.734 120.400 -0.315 0.000 2.172 94 K HA 0.596 4.917 4.320 0.001 0.000 0.276 94 K C -0.400 176.085 176.600 -0.192 0.000 1.013 94 K CA -0.208 55.964 56.287 -0.192 0.000 0.913 94 K CB 1.564 34.001 32.500 -0.106 0.000 1.055 94 K HN 0.865 nan 8.250 nan 0.000 0.461 95 M N -1.196 118.316 119.600 -0.148 0.000 2.721 95 M HA 0.471 4.952 4.480 0.001 0.000 0.271 95 M C -1.125 175.138 176.300 -0.062 0.000 1.259 95 M CA -0.790 54.446 55.300 -0.107 0.000 0.835 95 M CB 2.328 34.843 32.600 -0.141 0.000 1.689 95 M HN 0.171 nan 8.290 nan 0.000 0.470 96 T N 1.316 115.865 114.554 -0.008 0.000 2.879 96 T HA 0.583 4.934 4.350 0.001 0.000 0.290 96 T C -1.301 173.356 174.700 -0.072 0.000 0.993 96 T CA -0.582 61.523 62.100 0.008 0.000 0.975 96 T CB 1.407 70.359 68.868 0.140 0.000 0.981 96 T HN 0.805 nan 8.240 nan 0.000 0.439 97 D N 0.839 121.039 120.400 -0.334 0.000 2.627 97 D HA 0.258 4.899 4.640 0.001 0.000 0.259 97 D C 1.294 176.747 176.300 -1.413 0.000 1.164 97 D CA -0.810 52.729 54.000 -0.769 0.000 1.087 97 D CB 0.459 40.986 40.800 -0.455 0.000 1.217 97 D HN 0.394 nan 8.370 nan 0.000 0.630 98 E N -0.354 118.874 120.200 -1.619 0.000 2.401 98 E HA -0.143 4.207 4.350 0.001 0.000 0.199 98 E C 1.235 177.563 176.600 -0.453 0.000 1.023 98 E CA 1.182 56.842 56.400 -1.234 0.000 0.859 98 E CB -0.423 28.746 29.700 -0.885 0.000 0.780 98 E HN 0.455 nan 8.360 nan 0.000 0.523 99 A N 0.522 123.118 122.820 -0.374 0.000 2.063 99 A HA 0.534 4.855 4.320 0.001 0.000 0.211 99 A C 1.350 178.858 177.584 -0.127 0.000 1.177 99 A CA 0.941 52.867 52.037 -0.185 0.000 0.759 99 A CB 0.281 19.190 19.000 -0.152 0.000 0.857 99 A HN 0.543 nan 8.150 nan 0.000 0.468 100 G N -0.763 107.940 108.800 -0.162 0.000 2.286 100 G HA2 0.125 4.086 3.960 0.001 0.000 0.118 100 G HA3 0.125 4.086 3.960 0.001 0.000 0.118 100 G C -0.826 174.028 174.900 -0.077 0.000 1.267 100 G CA -0.088 44.968 45.100 -0.072 0.000 1.171 100 G HN 0.371 nan 8.290 nan 0.000 0.465 101 E N 0.434 120.605 120.200 -0.048 0.000 2.313 101 E HA 0.531 4.882 4.350 0.001 0.000 0.272 101 E C -1.332 175.230 176.600 -0.063 0.000 1.038 101 E CA -0.369 56.004 56.400 -0.046 0.000 0.863 101 E CB 1.292 30.976 29.700 -0.027 0.000 1.060 101 E HN 0.410 nan 8.360 nan 0.000 0.402 102 D N 0.778 121.133 120.400 -0.074 0.000 2.609 102 D HA 0.607 5.248 4.640 0.001 0.000 0.239 102 D C -2.031 174.206 176.300 -0.105 0.000 1.229 102 D CA -0.308 53.642 54.000 -0.083 0.000 0.808 102 D CB 1.946 42.689 40.800 -0.094 0.000 1.448 102 D HN 0.463 nan 8.370 nan 0.000 0.433 103 A N 1.964 124.722 122.820 -0.104 0.000 2.455 103 A HA 0.712 5.033 4.320 0.001 0.000 0.300 103 A C -1.318 176.191 177.584 -0.125 0.000 1.040 103 A CA -0.800 51.164 52.037 -0.122 0.000 0.697 103 A CB 1.628 20.585 19.000 -0.072 0.000 1.265 103 A HN 0.242 nan 8.150 nan 0.000 0.407 104 K N 2.581 122.878 120.400 -0.172 0.000 2.376 104 K HA 0.541 4.862 4.320 0.001 0.000 0.257 104 K C -0.819 175.757 176.600 -0.041 0.000 0.939 104 K CA -0.351 55.863 56.287 -0.122 0.000 0.809 104 K CB 1.792 34.137 32.500 -0.258 0.000 1.121 104 K HN 0.675 nan 8.250 nan 0.000 0.425 105 L N 1.682 122.910 121.223 0.009 0.000 2.421 105 L HA 0.476 4.817 4.340 0.001 0.000 0.263 105 L C 0.063 176.994 176.870 0.101 0.000 1.122 105 L CA -1.182 53.689 54.840 0.051 0.000 0.804 105 L CB 1.148 43.223 42.059 0.027 0.000 1.150 105 L HN 0.139 nan 8.230 nan 0.000 0.457 106 V N 1.386 121.383 119.914 0.138 0.000 2.444 106 V HA 0.679 4.800 4.120 0.001 0.000 0.294 106 V C -0.014 176.117 176.094 0.061 0.000 1.022 106 V CA -0.420 61.968 62.300 0.146 0.000 0.850 106 V CB 1.513 33.481 31.823 0.242 0.000 0.992 106 V HN 0.898 nan 8.190 nan 0.000 0.426 107 A N 4.701 127.530 122.820 0.015 0.000 2.401 107 A HA 0.976 5.297 4.320 0.001 0.000 0.310 107 A C -0.624 176.905 177.584 -0.091 0.000 1.075 107 A CA -0.596 51.421 52.037 -0.033 0.000 0.746 107 A CB 2.124 21.102 19.000 -0.037 0.000 1.277 107 A HN 1.283 nan 8.150 nan 0.000 0.425 108 V N -1.481 118.351 119.914 -0.137 0.000 2.919 108 V HA 0.754 4.874 4.120 0.001 0.000 0.316 108 V C -3.001 172.929 176.094 -0.274 0.000 1.077 108 V CA -2.933 59.190 62.300 -0.295 0.000 0.977 108 V CB 1.372 33.015 31.823 -0.299 0.000 1.039 108 V HN 0.622 nan 8.190 nan 0.000 0.441 109 P HA 0.057 nan 4.420 nan 0.000 0.265 109 P C -0.194 177.083 177.300 -0.038 0.000 1.193 109 P CA 0.419 63.410 63.100 -0.182 0.000 0.765 109 P CB -0.005 31.577 31.700 -0.198 0.000 0.823 110 H N 2.385 121.425 119.070 -0.049 0.000 2.929 110 H HA 0.014 4.571 4.556 0.001 0.000 0.358 110 H C 0.921 176.263 175.328 0.022 0.000 1.111 110 H CA 0.891 56.926 56.048 -0.021 0.000 1.409 110 H CB 0.752 30.496 29.762 -0.030 0.000 1.373 110 H HN 0.342 nan 8.280 nan 0.000 0.610 111 S N 3.375 118.818 115.700 -0.428 0.000 2.419 111 S HA -0.121 4.350 4.470 0.001 0.000 0.235 111 S C 1.824 176.474 174.600 0.084 0.000 1.019 111 S CA 0.926 59.044 58.200 -0.137 0.000 0.982 111 S CB 0.120 63.187 63.200 -0.222 0.000 0.789 111 S HN 0.553 nan 8.310 nan 0.000 0.490 112 K N 1.294 121.892 120.400 0.329 0.000 2.296 112 K HA 0.200 4.521 4.320 0.001 0.000 0.200 112 K C 1.718 178.415 176.600 0.161 0.000 1.048 112 K CA 0.507 56.937 56.287 0.237 0.000 0.966 112 K CB -0.428 32.211 32.500 0.232 0.000 0.754 112 K HN 0.403 nan 8.250 nan 0.000 0.466 113 L N -0.283 121.045 121.223 0.175 0.000 2.307 113 L HA 0.085 4.426 4.340 0.001 0.000 0.211 113 L C 0.872 177.818 176.870 0.126 0.000 1.099 113 L CA 0.234 55.149 54.840 0.125 0.000 0.816 113 L CB 0.068 42.195 42.059 0.113 0.000 0.952 113 L HN -0.017 nan 8.230 nan 0.000 0.455 114 S N -1.446 114.340 115.700 0.143 0.000 2.556 114 S HA 0.314 4.785 4.470 0.001 0.000 0.280 114 S C -0.234 174.451 174.600 0.142 0.000 1.141 114 S CA -0.624 57.669 58.200 0.154 0.000 0.883 114 S CB 1.727 65.070 63.200 0.239 0.000 1.103 114 S HN -0.108 nan 8.310 nan 0.000 0.453 115 K N 1.917 122.372 120.400 0.091 0.000 2.356 115 K HA 0.312 4.633 4.320 0.001 0.000 0.195 115 K C 1.459 178.085 176.600 0.044 0.000 1.037 115 K CA 0.608 56.932 56.287 0.061 0.000 1.014 115 K CB -0.057 32.462 32.500 0.032 0.000 0.815 115 K HN 0.700 nan 8.250 nan 0.000 0.507 116 E N -0.677 119.513 120.200 -0.016 0.000 2.284 116 E HA -0.208 4.143 4.350 0.001 0.000 0.200 116 E C 0.372 176.782 176.600 -0.316 0.000 1.008 116 E CA 1.238 57.505 56.400 -0.221 0.000 0.829 116 E CB -0.092 29.341 29.700 -0.445 0.000 0.744 116 E HN 0.431 nan 8.360 nan 0.000 0.491 117 Y N -0.513 119.819 120.300 0.053 0.000 2.531 117 Y HA 0.094 4.645 4.550 0.001 0.000 0.249 117 Y C 1.126 176.954 175.900 -0.120 0.000 1.168 117 Y CA -0.368 57.695 58.100 -0.062 0.000 1.226 117 Y CB 0.475 38.886 38.460 -0.082 0.000 1.177 117 Y HN -0.096 nan 8.280 nan 0.000 0.527 118 D N -0.095 120.365 120.400 0.100 0.000 2.190 118 D HA -0.198 4.443 4.640 0.001 0.000 0.200 118 D C 1.926 178.244 176.300 0.030 0.000 0.992 118 D CA 1.611 55.639 54.000 0.047 0.000 0.854 118 D CB -0.287 40.545 40.800 0.053 0.000 0.936 118 D HN 0.583 nan 8.370 nan 0.000 0.462 119 H N -0.587 118.476 119.070 -0.011 0.000 2.547 119 H HA 0.120 4.677 4.556 0.001 0.000 0.266 119 H C 0.451 175.776 175.328 -0.005 0.000 0.988 119 H CA 0.022 56.060 56.048 -0.017 0.000 1.147 119 H CB -0.302 29.440 29.762 -0.033 0.000 1.365 119 H HN 0.131 nan 8.280 nan 0.000 0.589 120 I N 2.702 122.996 120.570 -0.460 0.000 2.313 120 I HA 0.087 4.257 4.170 0.001 0.000 0.286 120 I C 0.359 176.394 176.117 -0.137 0.000 1.091 120 I CA -0.328 60.785 61.300 -0.313 0.000 1.216 120 I CB 1.112 38.937 38.000 -0.292 0.000 1.434 120 I HN -0.041 nan 8.210 nan 0.000 0.487 121 K N 2.663 123.011 120.400 -0.088 0.000 2.348 121 K HA 0.259 4.580 4.320 0.001 0.000 0.194 121 K C 0.243 176.818 176.600 -0.043 0.000 1.052 121 K CA 0.452 56.706 56.287 -0.055 0.000 1.004 121 K CB 0.672 33.151 32.500 -0.035 0.000 0.873 121 K HN 0.506 nan 8.250 nan 0.000 0.523 122 D N -0.931 119.441 120.400 -0.048 0.000 2.583 122 D HA 0.020 4.660 4.640 0.001 0.000 0.248 122 D C 0.581 176.848 176.300 -0.055 0.000 1.209 122 D CA -0.361 53.618 54.000 -0.035 0.000 0.848 122 D CB 2.580 43.367 40.800 -0.022 0.000 1.431 122 D HN -0.289 nan 8.370 nan 0.000 0.436 123 V N 2.390 122.277 119.914 -0.045 0.000 2.439 123 V HA -0.267 3.854 4.120 0.001 0.000 0.253 123 V C 1.563 177.553 176.094 -0.173 0.000 1.074 123 V CA 2.100 64.337 62.300 -0.105 0.000 1.076 123 V CB -0.437 31.371 31.823 -0.026 0.000 0.664 123 V HN 0.444 nan 8.190 nan 0.000 0.461 124 N N 0.141 118.778 118.700 -0.105 0.000 2.396 124 N HA -0.083 4.658 4.740 0.001 0.000 0.180 124 N C 1.258 176.716 175.510 -0.088 0.000 1.028 124 N CA 1.375 54.366 53.050 -0.099 0.000 0.893 124 N CB -0.325 38.131 38.487 -0.051 0.000 0.967 124 N HN 0.595 nan 8.380 nan 0.000 0.440 125 D N 0.500 120.851 120.400 -0.080 0.000 2.347 125 D HA 0.059 4.699 4.640 0.001 0.000 0.213 125 D C 0.648 176.907 176.300 -0.070 0.000 0.985 125 D CA 0.066 54.032 54.000 -0.057 0.000 0.879 125 D CB 0.530 41.293 40.800 -0.063 0.000 0.919 125 D HN 0.222 nan 8.370 nan 0.000 0.526 126 L N 2.041 123.194 121.223 -0.116 0.000 2.426 126 L HA 0.166 4.507 4.340 0.001 0.000 0.271 126 L C -2.013 174.798 176.870 -0.098 0.000 1.169 126 L CA -1.629 53.142 54.840 -0.115 0.000 0.836 126 L CB 0.049 41.986 42.059 -0.203 0.000 1.112 126 L HN -0.308 nan 8.230 nan 0.000 0.465 127 P HA -0.044 nan 4.420 nan 0.000 0.264 127 P C 0.406 177.670 177.300 -0.061 0.000 1.193 127 P CA -0.018 63.065 63.100 -0.028 0.000 0.763 127 P CB 0.554 32.257 31.700 0.005 0.000 0.810 128 E N 2.046 122.213 120.200 -0.055 0.000 2.130 128 E HA -0.189 4.162 4.350 0.001 0.000 0.196 128 E C 1.542 178.131 176.600 -0.018 0.000 0.998 128 E CA 1.230 57.595 56.400 -0.058 0.000 0.806 128 E CB -0.256 29.425 29.700 -0.032 0.000 0.738 128 E HN 0.325 nan 8.360 nan 0.000 0.459 129 L N 0.764 121.988 121.223 0.001 0.000 2.012 129 L HA -0.181 4.160 4.340 0.001 0.000 0.210 129 L C 2.443 179.341 176.870 0.046 0.000 1.073 129 L CA 1.375 56.230 54.840 0.025 0.000 0.748 129 L CB -0.857 41.216 42.059 0.023 0.000 0.891 129 L HN 0.174 nan 8.230 nan 0.000 0.431 130 L N -0.287 120.957 121.223 0.035 0.000 2.042 130 L HA -0.236 4.105 4.340 0.001 0.000 0.210 130 L C 2.447 179.377 176.870 0.099 0.000 1.076 130 L CA 1.878 56.755 54.840 0.062 0.000 0.749 130 L CB -0.791 41.292 42.059 0.041 0.000 0.893 130 L HN 0.279 nan 8.230 nan 0.000 0.432 131 K N -0.704 119.704 120.400 0.014 0.000 2.097 131 K HA -0.078 4.243 4.320 0.001 0.000 0.205 131 K C 2.043 178.848 176.600 0.342 0.000 1.050 131 K CA 1.212 57.530 56.287 0.051 0.000 0.938 131 K CB -0.326 31.932 32.500 -0.403 0.000 0.718 131 K HN 0.487 nan 8.250 nan 0.000 0.442 132 A N 1.490 124.430 122.820 0.201 0.000 1.898 132 A HA -0.203 4.118 4.320 0.001 0.000 0.216 132 A C 2.069 179.798 177.584 0.243 0.000 1.181 132 A CA 1.246 53.415 52.037 0.220 0.000 0.620 132 A CB -0.385 18.690 19.000 0.125 0.000 0.819 132 A HN 0.283 nan 8.150 nan 0.000 0.442 133 Q N -0.492 119.422 119.800 0.191 0.000 2.079 133 Q HA -0.090 4.251 4.340 0.001 0.000 0.200 133 Q C 2.024 178.163 176.000 0.232 0.000 0.974 133 Q CA 1.516 57.422 55.803 0.173 0.000 0.840 133 Q CB -0.306 28.489 28.738 0.095 0.000 0.898 133 Q HN 0.757 nan 8.270 nan 0.000 0.430 134 I N 0.429 121.171 120.570 0.288 0.000 2.179 134 I HA -0.289 3.881 4.170 0.001 0.000 0.242 134 I C 2.437 178.802 176.117 0.414 0.000 1.088 134 I CA 1.025 62.541 61.300 0.360 0.000 1.357 134 I CB -0.495 37.815 38.000 0.518 0.000 1.051 134 I HN 0.167 nan 8.210 nan 0.000 0.409 135 A N 0.133 123.191 122.820 0.397 0.000 1.877 135 A HA -0.291 4.029 4.320 0.001 0.000 0.216 135 A C 2.380 180.110 177.584 0.244 0.000 1.186 135 A CA 1.847 54.051 52.037 0.279 0.000 0.620 135 A CB -1.169 17.997 19.000 0.277 0.000 0.822 135 A HN 0.535 nan 8.150 nan 0.000 0.443 136 H N -1.718 117.468 119.070 0.193 0.000 2.352 136 H HA -0.182 4.375 4.556 0.002 0.000 0.299 136 H C 1.958 177.383 175.328 0.162 0.000 1.097 136 H CA 2.107 58.272 56.048 0.195 0.000 1.311 136 H CB -0.319 29.548 29.762 0.175 0.000 1.377 136 H HN 0.507 nan 8.280 nan 0.000 0.504 137 F N 0.656 120.573 119.950 -0.055 0.000 2.075 137 F HA -0.193 4.335 4.527 0.001 0.000 0.297 137 F C 2.082 177.645 175.800 -0.395 0.000 1.113 137 F CA 1.443 59.253 58.000 -0.316 0.000 1.218 137 F CB -0.887 37.798 39.000 -0.525 0.000 0.984 137 F HN 0.005 nan 8.300 nan 0.000 0.472 138 F N 1.025 120.881 119.950 -0.157 0.000 2.216 138 F HA -0.134 4.394 4.527 0.002 0.000 0.300 138 F C 2.537 178.274 175.800 -0.105 0.000 1.085 138 F CA 1.738 59.618 58.000 -0.200 0.000 1.326 138 F CB -0.804 38.159 39.000 -0.062 0.000 1.027 138 F HN 0.131 nan 8.300 nan 0.000 0.497 139 E N -1.401 118.757 120.200 -0.069 0.000 2.274 139 E HA -0.140 4.211 4.350 0.001 0.000 0.194 139 E C 1.404 177.637 176.600 -0.612 0.000 0.996 139 E CA 0.775 56.994 56.400 -0.302 0.000 0.840 139 E CB 0.073 29.544 29.700 -0.382 0.000 0.772 139 E HN 0.491 nan 8.360 nan 0.000 0.491 140 H N -2.140 116.774 119.070 -0.261 0.000 3.255 140 H HA -0.020 4.537 4.556 0.002 0.000 0.256 140 H C 1.476 176.628 175.328 -0.292 0.000 1.049 140 H CA 0.334 56.208 56.048 -0.290 0.000 1.202 140 H CB 0.148 29.667 29.762 -0.404 0.000 1.497 140 H HN 0.266 nan 8.280 nan 0.000 0.503 141 Y N 2.229 122.152 120.300 -0.629 0.000 2.315 141 Y HA -0.065 4.486 4.550 0.001 0.000 0.288 141 Y C 1.222 176.897 175.900 -0.375 0.000 1.154 141 Y CA 0.754 58.439 58.100 -0.692 0.000 1.229 141 Y CB -0.374 37.238 38.460 -1.413 0.000 0.980 141 Y HN -0.127 nan 8.280 nan 0.000 0.540 142 K N 0.239 120.220 120.400 -0.699 0.000 2.397 142 K HA 0.031 4.352 4.320 0.001 0.000 0.202 142 K C 0.547 176.990 176.600 -0.262 0.000 1.022 142 K CA 0.318 56.263 56.287 -0.570 0.000 1.141 142 K CB 0.178 32.256 32.500 -0.704 0.000 0.857 142 K HN 0.204 nan 8.250 nan 0.000 0.514 143 D N 1.318 121.619 120.400 -0.164 0.000 2.221 143 D HA -0.141 4.500 4.640 0.001 0.000 0.204 143 D C 1.201 177.471 176.300 -0.051 0.000 0.982 143 D CA 1.101 55.065 54.000 -0.060 0.000 0.857 143 D CB 0.171 40.975 40.800 0.007 0.000 0.934 143 D HN 0.217 nan 8.370 nan 0.000 0.475 144 L N 0.462 121.643 121.223 -0.069 0.000 2.653 144 L HA 0.178 4.519 4.340 0.001 0.000 0.232 144 L C 0.137 176.976 176.870 -0.051 0.000 1.169 144 L CA 0.122 54.935 54.840 -0.046 0.000 0.951 144 L CB 0.039 42.078 42.059 -0.033 0.000 1.181 144 L HN -0.189 nan 8.230 nan 0.000 0.460 145 E N 1.796 121.951 120.200 -0.074 0.000 2.113 145 E HA 0.178 4.529 4.350 0.001 0.000 0.273 145 E C -0.347 176.226 176.600 -0.044 0.000 0.924 145 E CA -0.611 55.746 56.400 -0.072 0.000 0.764 145 E CB 1.298 30.924 29.700 -0.123 0.000 1.104 145 E HN 0.142 nan 8.360 nan 0.000 0.406 146 K N 1.230 121.615 120.400 -0.024 0.000 2.447 146 K HA 0.253 4.574 4.320 0.001 0.000 0.281 146 K C 0.818 177.418 176.600 -0.000 0.000 1.031 146 K CA 0.351 56.635 56.287 -0.005 0.000 1.019 146 K CB 0.413 32.911 32.500 -0.002 0.000 0.918 146 K HN 0.641 nan 8.250 nan 0.000 0.476 147 G N 1.814 110.633 108.800 0.032 0.000 2.162 147 G HA2 -0.229 3.731 3.960 0.001 0.000 0.260 147 G HA3 -0.229 3.731 3.960 0.001 0.000 0.260 147 G C -0.537 174.379 174.900 0.028 0.000 0.976 147 G CA 0.083 45.216 45.100 0.056 0.000 0.655 147 G HN 0.564 nan 8.290 nan 0.000 0.533 148 K N 0.357 120.751 120.400 -0.010 0.000 2.244 148 K HA 0.649 4.970 4.320 0.001 0.000 0.260 148 K C 0.043 176.624 176.600 -0.031 0.000 0.951 148 K CA -0.494 55.710 56.287 -0.138 0.000 0.826 148 K CB 1.806 34.193 32.500 -0.187 0.000 1.108 148 K HN 0.639 nan 8.250 nan 0.000 0.433 149 W N 0.129 121.367 121.300 -0.102 0.000 3.296 149 W HA 0.599 5.260 4.660 0.001 0.000 0.314 149 W C -1.637 174.827 176.519 -0.091 0.000 1.238 149 W CA -1.013 56.270 57.345 -0.103 0.000 1.193 149 W CB 0.438 29.851 29.460 -0.079 0.000 1.383 149 W HN 0.045 nan 8.180 nan 0.000 0.545 150 V N 2.493 122.533 119.914 0.210 0.000 2.709 150 V HA 0.482 4.603 4.120 0.001 0.000 0.308 150 V C -0.472 175.746 176.094 0.207 0.000 1.062 150 V CA -0.968 61.406 62.300 0.124 0.000 0.901 150 V CB 1.933 33.781 31.823 0.042 0.000 1.003 150 V HN 0.511 nan 8.190 nan 0.000 0.425 151 K N 3.590 124.117 120.400 0.211 0.000 2.616 151 K HA 0.552 4.873 4.320 0.001 0.000 0.241 151 K C -1.252 175.379 176.600 0.051 0.000 0.961 151 K CA -0.421 55.949 56.287 0.139 0.000 0.942 151 K CB 1.801 34.427 32.500 0.211 0.000 1.153 151 K HN 0.515 nan 8.250 nan 0.000 0.452 152 V N 4.293 124.208 119.914 0.001 0.000 2.572 152 V HA 0.021 4.142 4.120 0.001 0.000 0.291 152 V C 1.000 177.067 176.094 -0.045 0.000 1.039 152 V CA 0.472 62.740 62.300 -0.053 0.000 1.055 152 V CB 1.184 32.971 31.823 -0.061 0.000 0.969 152 V HN 0.877 nan 8.190 nan 0.000 0.482 153 E N 2.586 122.740 120.200 -0.076 0.000 2.340 153 E HA 0.411 4.762 4.350 0.001 0.000 0.198 153 E C 0.800 177.372 176.600 -0.047 0.000 0.961 153 E CA 0.608 56.982 56.400 -0.043 0.000 0.905 153 E CB 0.990 30.674 29.700 -0.026 0.000 0.884 153 E HN 0.945 nan 8.360 nan 0.000 0.491 154 G N 0.048 108.775 108.800 -0.123 0.000 2.337 154 G HA2 0.151 4.112 3.960 0.001 0.000 0.298 154 G HA3 0.151 4.112 3.960 0.001 0.000 0.298 154 G C -2.040 172.759 174.900 -0.169 0.000 1.335 154 G CA -1.142 43.916 45.100 -0.071 0.000 0.875 154 G HN 0.023 nan 8.290 nan 0.000 0.579 155 W N 0.184 121.500 121.300 0.027 0.000 2.497 155 W HA 0.749 5.409 4.660 0.001 0.000 0.359 155 W C 0.500 177.029 176.519 0.017 0.000 1.131 155 W CA -0.354 57.005 57.345 0.023 0.000 1.280 155 W CB 1.634 31.111 29.460 0.029 0.000 1.319 155 W HN 0.587 nan 8.180 nan 0.000 0.626 156 E N 0.731 121.106 120.200 0.291 0.000 2.408 156 E HA 0.156 4.507 4.350 0.001 0.000 0.275 156 E C -0.549 176.143 176.600 0.153 0.000 0.935 156 E CA -1.100 55.400 56.400 0.165 0.000 0.775 156 E CB 1.769 31.527 29.700 0.096 0.000 1.277 156 E HN 0.440 nan 8.360 nan 0.000 0.455 157 N N 0.102 118.859 118.700 0.095 0.000 2.285 157 N HA 0.101 4.842 4.740 0.001 0.000 0.262 157 N C 0.792 176.335 175.510 0.054 0.000 1.299 157 N CA 0.415 53.505 53.050 0.066 0.000 0.930 157 N CB 0.144 38.656 38.487 0.041 0.000 1.157 157 N HN 0.499 nan 8.380 nan 0.000 0.532 158 A N -0.481 122.358 122.820 0.033 0.000 1.883 158 A HA -0.200 4.121 4.320 0.001 0.000 0.217 158 A C 1.911 179.506 177.584 0.018 0.000 1.186 158 A CA 1.503 53.552 52.037 0.020 0.000 0.624 158 A CB -0.835 18.167 19.000 0.004 0.000 0.822 158 A HN 0.733 nan 8.150 nan 0.000 0.444 159 E N -0.062 120.149 120.200 0.017 0.000 2.085 159 E HA -0.171 4.180 4.350 0.001 0.000 0.194 159 E C 2.341 178.953 176.600 0.020 0.000 0.994 159 E CA 1.377 57.786 56.400 0.015 0.000 0.801 159 E CB -0.737 28.972 29.700 0.014 0.000 0.743 159 E HN 0.592 nan 8.360 nan 0.000 0.453 160 A N 1.322 124.159 122.820 0.028 0.000 1.933 160 A HA -0.059 4.262 4.320 0.001 0.000 0.218 160 A C 2.410 180.011 177.584 0.028 0.000 1.175 160 A CA 2.021 54.076 52.037 0.030 0.000 0.628 160 A CB -0.536 18.488 19.000 0.039 0.000 0.814 160 A HN 0.268 nan 8.150 nan 0.000 0.444 161 A N 0.106 122.946 122.820 0.033 0.000 1.858 161 A HA -0.164 4.157 4.320 0.001 0.000 0.216 161 A C 2.107 179.701 177.584 0.017 0.000 1.190 161 A CA 1.751 53.806 52.037 0.030 0.000 0.617 161 A CB -0.469 18.553 19.000 0.037 0.000 0.827 161 A HN 0.518 nan 8.150 nan 0.000 0.443 162 K N -0.241 120.165 120.400 0.011 0.000 2.097 162 K HA -0.080 4.241 4.320 0.001 0.000 0.206 162 K C 2.269 178.874 176.600 0.008 0.000 1.049 162 K CA 1.057 57.345 56.287 0.001 0.000 0.933 162 K CB -0.342 32.154 32.500 -0.006 0.000 0.717 162 K HN 0.454 nan 8.250 nan 0.000 0.442 163 A N 1.677 124.506 122.820 0.015 0.000 1.902 163 A HA -0.225 4.096 4.320 0.001 0.000 0.217 163 A C 2.112 179.711 177.584 0.026 0.000 1.181 163 A CA 1.795 53.844 52.037 0.020 0.000 0.623 163 A CB -0.398 18.613 19.000 0.019 0.000 0.818 163 A HN 0.263 nan 8.150 nan 0.000 0.443 164 E N 0.473 120.688 120.200 0.024 0.000 2.085 164 E HA -0.156 4.195 4.350 0.001 0.000 0.194 164 E C 1.696 178.320 176.600 0.041 0.000 0.994 164 E CA 1.561 57.977 56.400 0.027 0.000 0.801 164 E CB -0.431 29.281 29.700 0.019 0.000 0.743 164 E HN 0.651 nan 8.360 nan 0.000 0.453 165 I N -0.559 120.033 120.570 0.036 0.000 2.179 165 I HA -0.253 3.918 4.170 0.001 0.000 0.242 165 I C 2.284 178.453 176.117 0.087 0.000 1.088 165 I CA 0.909 62.238 61.300 0.047 0.000 1.357 165 I CB -0.331 37.672 38.000 0.005 0.000 1.051 165 I HN 0.033 nan 8.210 nan 0.000 0.409 166 V N 1.056 121.009 119.914 0.064 0.000 2.270 166 V HA -0.288 3.833 4.120 0.001 0.000 0.245 166 V C 2.756 178.932 176.094 0.136 0.000 1.043 166 V CA 2.002 64.363 62.300 0.102 0.000 1.014 166 V CB -0.997 30.860 31.823 0.057 0.000 0.645 166 V HN 0.492 nan 8.190 nan 0.000 0.447 167 A N -0.099 122.772 122.820 0.085 0.000 1.892 167 A HA -0.258 4.063 4.320 0.001 0.000 0.218 167 A C 2.455 180.083 177.584 0.074 0.000 1.188 167 A CA 2.627 54.704 52.037 0.066 0.000 0.631 167 A CB -0.826 18.199 19.000 0.041 0.000 0.822 167 A HN 0.543 nan 8.150 nan 0.000 0.447 168 S N -1.416 114.338 115.700 0.089 0.000 2.402 168 S HA -0.055 4.416 4.470 0.001 0.000 0.229 168 S C 1.613 176.289 174.600 0.127 0.000 1.021 168 S CA 1.203 59.456 58.200 0.087 0.000 0.974 168 S CB -0.445 62.805 63.200 0.084 0.000 0.800 168 S HN 0.605 nan 8.310 nan 0.000 0.484 169 F N 2.924 122.889 119.950 0.025 0.000 2.084 169 F HA -0.049 4.479 4.527 0.001 0.000 0.296 169 F C 2.308 178.121 175.800 0.022 0.000 1.111 169 F CA 1.354 59.375 58.000 0.035 0.000 1.224 169 F CB -0.340 38.679 39.000 0.031 0.000 0.991 169 F HN 0.001 nan 8.300 nan 0.000 0.471 170 E N 0.470 120.709 120.200 0.065 0.000 2.085 170 E HA -0.269 4.082 4.350 0.001 0.000 0.194 170 E C 2.365 178.908 176.600 -0.096 0.000 0.994 170 E CA 1.304 57.675 56.400 -0.050 0.000 0.801 170 E CB -0.669 29.059 29.700 0.048 0.000 0.743 170 E HN 0.439 nan 8.360 nan 0.000 0.453 171 R N 0.500 120.977 120.500 -0.039 0.000 2.120 171 R HA -0.074 4.267 4.340 0.001 0.000 0.234 171 R C 1.985 178.240 176.300 -0.075 0.000 1.123 171 R CA 1.239 57.314 56.100 -0.042 0.000 0.975 171 R CB -0.071 30.223 30.300 -0.010 0.000 0.866 171 R HN 0.117 nan 8.270 nan 0.000 0.446 172 A N 0.669 123.421 122.820 -0.112 0.000 2.119 172 A HA 0.038 4.359 4.320 0.001 0.000 0.216 172 A C 0.622 178.097 177.584 -0.181 0.000 1.152 172 A CA 0.322 52.288 52.037 -0.120 0.000 0.708 172 A CB -0.017 18.934 19.000 -0.081 0.000 0.805 172 A HN 0.222 nan 8.150 nan 0.000 0.460 173 K N 0.000 120.244 120.400 -0.260 0.000 2.780 173 K HA 0.000 4.321 4.320 0.001 0.000 0.191 173 K CA 0.000 56.138 56.287 -0.248 0.000 0.838 173 K CB 0.000 32.333 32.500 -0.278 0.000 1.064 173 K HN 0.000 nan 8.250 nan 0.000 0.543