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 2eip_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLNVPAGKD LPEDIYVVIE IPANADPIKY EIDKESGALF VDRFMSTAMF DATA SEQUENCE YPCNYGYINH TLSLDGDPVD VLVPTPYPLQ PGSVIRCRPV GVLKMTDXXG DATA SEQUENCE EDAKLVAVPH SKLSKEYDHI KDVNDLPELL KAQIAHFFEH YKDLEXXXWV 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 0.000 174.587 174.600 -0.021 0.000 1.055 1 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 1 S CB 0.000 63.191 63.200 -0.014 0.000 0.593 2 L N 2.350 123.563 121.223 -0.017 0.000 2.275 2 L HA 0.075 4.420 4.340 0.008 0.000 0.215 2 L C 1.672 178.525 176.870 -0.028 0.000 1.119 2 L CA 1.051 55.873 54.840 -0.030 0.000 0.790 2 L CB -0.344 41.713 42.059 -0.003 0.000 0.919 2 L HN 0.342 nan 8.230 nan 0.000 0.443 3 L N -0.778 120.441 121.223 -0.007 0.000 2.291 3 L HA -0.137 4.208 4.340 0.008 0.000 0.214 3 L C 1.753 178.616 176.870 -0.013 0.000 1.120 3 L CA 0.782 55.616 54.840 -0.010 0.000 0.799 3 L CB -0.428 41.639 42.059 0.013 0.000 0.925 3 L HN 0.363 nan 8.230 nan 0.000 0.446 4 N N -0.299 118.404 118.700 0.005 0.000 2.398 4 N HA 0.040 4.784 4.740 0.008 0.000 0.188 4 N C 0.200 175.735 175.510 0.041 0.000 1.122 4 N CA 0.068 53.148 53.050 0.050 0.000 0.866 4 N CB 0.723 39.227 38.487 0.030 0.000 0.970 4 N HN 0.083 nan 8.380 nan 0.000 0.462 5 V N 4.133 124.017 119.914 -0.050 0.000 2.637 5 V HA 0.113 4.237 4.120 0.008 0.000 0.296 5 V C -1.693 174.403 176.094 0.005 0.000 1.046 5 V CA -1.046 61.200 62.300 -0.091 0.000 1.066 5 V CB 0.940 32.657 31.823 -0.177 0.000 0.968 5 V HN 0.073 nan 8.190 nan 0.000 0.483 6 P HA 0.210 nan 4.420 nan 0.000 0.276 6 P C 0.334 177.820 177.300 0.310 0.000 1.261 6 P CA -0.349 62.948 63.100 0.329 0.000 0.800 6 P CB 1.195 33.050 31.700 0.258 0.000 1.066 7 A N 0.723 123.752 122.820 0.348 0.000 2.067 7 A HA 0.326 4.651 4.320 0.008 0.000 0.219 7 A C 1.097 178.724 177.584 0.071 0.000 1.158 7 A CA 1.662 53.808 52.037 0.182 0.000 0.661 7 A CB -1.121 17.956 19.000 0.128 0.000 0.801 7 A HN 0.835 nan 8.150 nan 0.000 0.452 8 G N -2.427 106.424 108.800 0.084 0.000 2.321 8 G HA2 0.285 4.250 3.960 0.008 0.000 0.298 8 G HA3 0.285 4.250 3.960 0.008 0.000 0.298 8 G C 0.067 174.859 174.900 -0.181 0.000 1.385 8 G CA -0.044 44.948 45.100 -0.180 0.000 0.856 8 G HN -0.057 nan 8.290 nan 0.000 0.584 9 K N -1.025 119.149 120.400 -0.377 0.000 2.103 9 K HA 0.043 4.368 4.320 0.008 0.000 0.204 9 K C -0.027 176.486 176.600 -0.145 0.000 1.052 9 K CA 1.455 57.626 56.287 -0.193 0.000 0.945 9 K CB 0.177 32.532 32.500 -0.241 0.000 0.722 9 K HN 0.373 nan 8.250 nan 0.000 0.443 10 D N 0.112 120.407 120.400 -0.176 0.000 2.584 10 D HA 0.137 4.782 4.640 0.008 0.000 0.238 10 D C -1.456 174.755 176.300 -0.149 0.000 1.302 10 D CA -0.356 53.564 54.000 -0.134 0.000 0.884 10 D CB 0.251 40.998 40.800 -0.089 0.000 1.456 10 D HN -0.210 nan 8.370 nan 0.000 0.528 11 L N 3.059 124.158 121.223 -0.206 0.000 2.514 11 L HA 0.241 4.586 4.340 0.008 0.000 0.280 11 L C -0.971 175.818 176.870 -0.135 0.000 1.223 11 L CA -0.186 54.526 54.840 -0.214 0.000 0.864 11 L CB 0.203 42.035 42.059 -0.378 0.000 1.118 11 L HN 0.359 nan 8.230 nan 0.000 0.494 12 P HA 0.108 nan 4.420 nan 0.000 0.274 12 P C 0.337 177.596 177.300 -0.069 0.000 1.352 12 P CA 0.063 63.111 63.100 -0.086 0.000 0.947 12 P CB 0.762 32.432 31.700 -0.050 0.000 1.437 13 E N 0.513 120.674 120.200 -0.065 0.000 2.051 13 E HA -0.041 4.314 4.350 0.008 0.000 0.189 13 E C 0.310 176.884 176.600 -0.043 0.000 0.979 13 E CA 1.100 57.472 56.400 -0.046 0.000 0.803 13 E CB -0.171 29.508 29.700 -0.034 0.000 0.761 13 E HN 0.233 nan 8.360 nan 0.000 0.451 14 D N 0.644 121.001 120.400 -0.071 0.000 2.441 14 D HA 0.295 4.940 4.640 0.008 0.000 0.231 14 D C -0.436 175.732 176.300 -0.220 0.000 1.073 14 D CA -0.395 53.547 54.000 -0.096 0.000 0.850 14 D CB 0.408 41.144 40.800 -0.107 0.000 1.062 14 D HN 0.022 nan 8.370 nan 0.000 0.524 15 I N -0.370 120.065 120.570 -0.224 0.000 2.892 15 I HA 0.554 4.728 4.170 0.008 0.000 0.306 15 I C -1.332 174.603 176.117 -0.302 0.000 1.078 15 I CA -1.027 60.120 61.300 -0.256 0.000 1.032 15 I CB 1.924 39.846 38.000 -0.130 0.000 1.229 15 I HN -0.000 nan 8.210 nan 0.000 0.435 16 Y N 3.258 123.507 120.300 -0.085 0.000 2.328 16 Y HA 0.600 5.158 4.550 0.014 0.000 0.337 16 Y C -0.084 175.735 175.900 -0.136 0.000 1.008 16 Y CA -0.819 57.220 58.100 -0.102 0.000 1.129 16 Y CB 1.943 40.343 38.460 -0.100 0.000 1.185 16 Y HN 0.284 nan 8.280 nan 0.000 0.476 17 V N 4.846 124.769 119.914 0.015 0.000 2.417 17 V HA 0.331 4.456 4.120 0.008 0.000 0.291 17 V C -0.495 175.481 176.094 -0.196 0.000 1.024 17 V CA -1.074 61.156 62.300 -0.117 0.000 0.861 17 V CB 1.614 33.377 31.823 -0.100 0.000 0.985 17 V HN 0.482 nan 8.190 nan 0.000 0.436 18 V N 6.260 125.927 119.914 -0.411 0.000 2.389 18 V HA 0.285 4.410 4.120 0.008 0.000 0.264 18 V C 0.297 176.183 176.094 -0.347 0.000 1.049 18 V CA -0.371 61.653 62.300 -0.460 0.000 0.932 18 V CB 0.847 32.191 31.823 -0.798 0.000 1.011 18 V HN 0.544 nan 8.190 nan 0.000 0.475 19 I N 4.948 125.414 120.570 -0.173 0.000 2.416 19 I HA 0.236 4.410 4.170 0.008 0.000 0.288 19 I C 1.150 177.249 176.117 -0.030 0.000 1.051 19 I CA 0.456 61.703 61.300 -0.088 0.000 1.375 19 I CB 0.866 38.837 38.000 -0.049 0.000 1.407 19 I HN 0.749 nan 8.210 nan 0.000 0.516 20 E N 5.294 125.511 120.200 0.029 0.000 2.290 20 E HA 0.302 4.657 4.350 0.008 0.000 0.199 20 E C -0.085 176.589 176.600 0.123 0.000 0.912 20 E CA 0.394 56.857 56.400 0.106 0.000 0.924 20 E CB 0.798 30.615 29.700 0.194 0.000 0.901 20 E HN 0.477 nan 8.360 nan 0.000 0.487 21 I N 2.528 123.153 120.570 0.092 0.000 2.436 21 I HA 0.317 4.491 4.170 0.008 0.000 0.289 21 I C -2.625 173.490 176.117 -0.004 0.000 1.010 21 I CA -2.665 58.650 61.300 0.024 0.000 1.098 21 I CB 2.024 39.876 38.000 -0.248 0.000 1.266 21 I HN -0.229 nan 8.210 nan 0.000 0.434 22 P HA 0.256 nan 4.420 nan 0.000 0.276 22 P C -0.658 176.683 177.300 0.068 0.000 1.244 22 P CA -0.418 62.713 63.100 0.051 0.000 0.801 22 P CB 0.803 32.541 31.700 0.063 0.000 1.006 23 A N 1.812 124.680 122.820 0.081 0.000 2.407 23 A HA 0.197 4.522 4.320 0.008 0.000 0.248 23 A C 0.690 178.316 177.584 0.070 0.000 1.082 23 A CA -0.223 51.882 52.037 0.114 0.000 0.785 23 A CB -0.847 18.215 19.000 0.103 0.000 1.020 23 A HN 0.755 nan 8.150 nan 0.000 0.489 24 N N -1.489 117.251 118.700 0.066 0.000 2.708 24 N HA -0.208 4.537 4.740 0.008 0.000 0.249 24 N C 0.155 175.574 175.510 -0.150 0.000 1.097 24 N CA 0.956 53.827 53.050 -0.299 0.000 0.710 24 N CB -1.276 36.991 38.487 -0.367 0.000 1.032 24 N HN 1.079 nan 8.380 nan 0.000 0.551 25 A N -0.157 122.687 122.820 0.040 0.000 2.282 25 A HA 0.517 4.842 4.320 0.008 0.000 0.324 25 A C 0.224 177.886 177.584 0.130 0.000 1.119 25 A CA -0.543 51.540 52.037 0.076 0.000 0.880 25 A CB 0.899 19.968 19.000 0.116 0.000 1.294 25 A HN 0.110 nan 8.150 nan 0.000 0.493 26 D N 1.202 121.679 120.400 0.128 0.000 2.443 26 D HA 0.145 4.789 4.640 0.008 0.000 0.234 26 D C -1.873 174.543 176.300 0.192 0.000 1.172 26 D CA -0.269 53.820 54.000 0.147 0.000 0.878 26 D CB 0.284 41.167 40.800 0.137 0.000 1.204 26 D HN 0.257 nan 8.370 nan 0.000 0.453 27 P HA 0.119 nan 4.420 nan 0.000 0.232 27 P C -0.367 177.062 177.300 0.214 0.000 1.738 27 P CA 0.240 63.482 63.100 0.237 0.000 0.948 27 P CB -0.459 31.374 31.700 0.221 0.000 1.943 28 I N 0.893 121.540 120.570 0.128 0.000 2.355 28 I HA 0.271 4.445 4.170 0.008 0.000 0.288 28 I C 0.735 176.733 176.117 -0.198 0.000 0.999 28 I CA -0.865 60.378 61.300 -0.095 0.000 1.163 28 I CB 1.910 39.757 38.000 -0.254 0.000 1.316 28 I HN -0.093 nan 8.210 nan 0.000 0.454 29 K N 7.064 127.352 120.400 -0.187 0.000 2.263 29 K HA 0.328 4.652 4.320 0.008 0.000 0.282 29 K C -1.304 175.208 176.600 -0.147 0.000 1.089 29 K CA -0.282 55.973 56.287 -0.054 0.000 0.907 29 K CB 0.464 33.016 32.500 0.087 0.000 1.148 29 K HN 0.343 nan 8.250 nan 0.000 0.470 30 Y N 1.955 122.283 120.300 0.048 0.000 2.458 30 Y HA 0.279 4.835 4.550 0.010 0.000 0.322 30 Y C 0.056 176.014 175.900 0.096 0.000 1.259 30 Y CA -0.399 57.736 58.100 0.057 0.000 1.302 30 Y CB 1.478 39.972 38.460 0.056 0.000 1.314 30 Y HN 0.657 nan 8.280 nan 0.000 0.509 31 E N 0.300 120.683 120.200 0.306 0.000 2.354 31 E HA 0.371 4.726 4.350 0.008 0.000 0.283 31 E C -2.070 174.622 176.600 0.154 0.000 0.938 31 E CA -0.751 55.762 56.400 0.188 0.000 0.777 31 E CB 0.954 30.723 29.700 0.116 0.000 1.222 31 E HN 0.378 nan 8.360 nan 0.000 0.423 32 I N 3.025 123.656 120.570 0.102 0.000 2.452 32 I HA 0.109 4.284 4.170 0.008 0.000 0.287 32 I C 0.168 176.243 176.117 -0.070 0.000 1.079 32 I CA -0.102 61.245 61.300 0.078 0.000 1.387 32 I CB 0.232 38.327 38.000 0.158 0.000 1.404 32 I HN 0.770 nan 8.210 nan 0.000 0.522 33 D N 7.025 127.342 120.400 -0.139 0.000 2.382 33 D HA -0.013 4.632 4.640 0.008 0.000 0.259 33 D C 1.031 177.205 176.300 -0.209 0.000 1.224 33 D CA 0.006 53.783 54.000 -0.372 0.000 0.894 33 D CB 0.911 41.243 40.800 -0.779 0.000 1.127 33 D HN 0.187 nan 8.370 nan 0.000 0.487 34 K N 3.108 123.385 120.400 -0.205 0.000 2.442 34 K HA -0.139 4.186 4.320 0.008 0.000 0.198 34 K C 1.325 177.866 176.600 -0.099 0.000 1.044 34 K CA 0.565 56.767 56.287 -0.141 0.000 0.948 34 K CB 0.072 32.482 32.500 -0.151 0.000 0.762 34 K HN 0.676 nan 8.250 nan 0.000 0.472 35 E N 0.321 120.448 120.200 -0.121 0.000 2.099 35 E HA -0.072 4.283 4.350 0.008 0.000 0.191 35 E C 1.567 178.143 176.600 -0.039 0.000 0.962 35 E CA 0.909 57.264 56.400 -0.076 0.000 0.826 35 E CB 0.328 29.977 29.700 -0.085 0.000 0.788 35 E HN 0.238 nan 8.360 nan 0.000 0.461 36 S N -1.443 114.236 115.700 -0.036 0.000 2.483 36 S HA 0.244 4.719 4.470 0.008 0.000 0.221 36 S C 1.596 176.218 174.600 0.037 0.000 1.030 36 S CA 0.555 58.771 58.200 0.028 0.000 0.925 36 S CB 0.816 64.077 63.200 0.102 0.000 0.795 36 S HN 0.463 nan 8.310 nan 0.000 0.511 37 G N 1.218 110.031 108.800 0.020 0.000 2.159 37 G HA2 -0.086 3.879 3.960 0.008 0.000 0.256 37 G HA3 -0.086 3.879 3.960 0.008 0.000 0.256 37 G C 0.250 175.197 174.900 0.078 0.000 0.977 37 G CA 0.062 45.185 45.100 0.038 0.000 0.652 37 G HN 1.232 nan 8.290 nan 0.000 0.531 38 A N -0.510 122.395 122.820 0.141 0.000 2.286 38 A HA 0.780 5.105 4.320 0.008 0.000 0.286 38 A C 0.269 178.028 177.584 0.292 0.000 1.097 38 A CA -0.224 51.939 52.037 0.209 0.000 0.821 38 A CB 0.914 20.093 19.000 0.299 0.000 1.076 38 A HN 1.335 nan 8.150 nan 0.000 0.490 39 L N 1.863 123.206 121.223 0.200 0.000 2.342 39 L HA 0.482 4.827 4.340 0.008 0.000 0.285 39 L C -1.276 175.778 176.870 0.307 0.000 1.095 39 L CA 0.297 55.246 54.840 0.182 0.000 0.843 39 L CB -0.713 41.321 42.059 -0.042 0.000 1.201 39 L HN 0.487 nan 8.230 nan 0.000 0.445 40 F N 3.787 123.798 119.950 0.101 0.000 2.432 40 F HA 0.435 4.963 4.527 0.002 0.000 0.329 40 F C 0.196 176.107 175.800 0.185 0.000 1.076 40 F CA -0.730 57.338 58.000 0.113 0.000 1.018 40 F CB 1.622 40.654 39.000 0.054 0.000 1.201 40 F HN -0.002 nan 8.300 nan 0.000 0.489 41 V N 3.037 123.078 119.914 0.212 0.000 2.389 41 V HA 0.037 4.161 4.120 0.008 0.000 0.264 41 V C 0.473 176.541 176.094 -0.042 0.000 1.049 41 V CA -0.098 62.178 62.300 -0.040 0.000 0.932 41 V CB 0.922 32.603 31.823 -0.237 0.000 1.011 41 V HN 0.793 nan 8.190 nan 0.000 0.475 42 D N 4.178 124.546 120.400 -0.054 0.000 2.120 42 D HA 0.028 4.673 4.640 0.008 0.000 0.202 42 D C 0.925 177.163 176.300 -0.102 0.000 0.972 42 D CA 1.095 55.085 54.000 -0.018 0.000 0.837 42 D CB 0.396 41.215 40.800 0.032 0.000 0.989 42 D HN 0.739 nan 8.370 nan 0.000 0.469 43 R N -2.334 118.035 120.500 -0.220 0.000 2.828 43 R HA 0.194 4.539 4.340 0.008 0.000 0.280 43 R C -1.622 174.481 176.300 -0.330 0.000 1.020 43 R CA -0.792 55.162 56.100 -0.243 0.000 0.855 43 R CB -0.268 29.999 30.300 -0.054 0.000 1.278 43 R HN -0.130 nan 8.270 nan 0.000 0.495 44 F N 1.903 121.849 119.950 -0.006 0.000 2.391 44 F HA 0.434 4.966 4.527 0.010 0.000 0.359 44 F C 0.960 176.775 175.800 0.025 0.000 1.122 44 F CA -0.707 57.292 58.000 -0.002 0.000 1.120 44 F CB 1.402 40.399 39.000 -0.004 0.000 1.142 44 F HN 0.258 nan 8.300 nan 0.000 0.483 45 M N 2.241 121.964 119.600 0.204 0.000 2.250 45 M HA -0.005 4.480 4.480 0.008 0.000 0.337 45 M C 1.243 177.621 176.300 0.130 0.000 1.161 45 M CA 0.397 55.790 55.300 0.156 0.000 1.088 45 M CB 0.600 33.320 32.600 0.200 0.000 1.639 45 M HN 0.768 nan 8.290 nan 0.000 0.447 46 S N -0.944 114.799 115.700 0.070 0.000 2.517 46 S HA 0.048 4.523 4.470 0.008 0.000 0.214 46 S C 0.692 175.313 174.600 0.035 0.000 0.991 46 S CA -0.007 58.222 58.200 0.048 0.000 0.906 46 S CB -0.457 62.756 63.200 0.022 0.000 0.789 46 S HN 0.814 nan 8.310 nan 0.000 0.513 47 T N 0.150 114.724 114.554 0.033 0.000 2.928 47 T HA 0.732 5.087 4.350 0.008 0.000 0.284 47 T C 0.119 174.861 174.700 0.070 0.000 1.008 47 T CA -0.491 61.626 62.100 0.029 0.000 1.057 47 T CB 1.561 70.425 68.868 -0.007 0.000 1.018 47 T HN 0.227 nan 8.240 nan 0.000 0.493 48 A N 3.718 126.578 122.820 0.067 0.000 3.063 48 A HA 0.533 4.858 4.320 0.008 0.000 0.263 48 A C 0.226 177.886 177.584 0.126 0.000 1.736 48 A CA -0.506 51.590 52.037 0.099 0.000 1.408 48 A CB -1.137 17.911 19.000 0.080 0.000 1.108 48 A HN 0.844 nan 8.150 nan 0.000 0.621 49 M N 0.573 120.268 119.600 0.158 0.000 2.658 49 M HA 0.730 5.215 4.480 0.008 0.000 0.295 49 M C -0.906 175.558 176.300 0.273 0.000 1.248 49 M CA -0.683 54.714 55.300 0.161 0.000 0.843 49 M CB 2.379 35.068 32.600 0.148 0.000 1.749 49 M HN 0.541 nan 8.290 nan 0.000 0.464 50 F N -1.071 118.971 119.950 0.154 0.000 2.599 50 F HA 0.664 5.196 4.527 0.007 0.000 0.311 50 F C -1.619 173.959 175.800 -0.370 0.000 1.076 50 F CA -1.372 56.645 58.000 0.029 0.000 0.937 50 F CB 0.580 39.608 39.000 0.047 0.000 1.282 50 F HN 0.365 nan 8.300 nan 0.000 0.460 51 Y N 2.651 122.760 120.300 -0.318 0.000 2.544 51 Y HA 0.269 4.825 4.550 0.010 0.000 0.330 51 Y C -1.644 174.111 175.900 -0.242 0.000 1.136 51 Y CA -1.251 56.376 58.100 -0.788 0.000 1.417 51 Y CB 0.559 38.755 38.460 -0.441 0.000 1.229 51 Y HN 0.437 nan 8.280 nan 0.000 0.532 52 P HA 0.005 nan 4.420 nan 0.000 0.233 52 P C -0.431 176.942 177.300 0.122 0.000 1.167 52 P CA 0.810 63.937 63.100 0.045 0.000 0.770 52 P CB 0.357 32.023 31.700 -0.057 0.000 0.837 53 C N -1.436 117.931 119.300 0.112 0.000 3.154 53 C HA 0.369 4.834 4.460 0.008 0.000 0.312 53 C C -0.048 175.034 174.990 0.153 0.000 1.349 53 C CA -0.993 58.109 59.018 0.140 0.000 1.518 53 C CB 1.480 29.318 27.740 0.164 0.000 1.934 53 C HN 0.072 nan 8.230 nan 0.000 0.462 54 N N 0.650 119.420 118.700 0.116 0.000 2.508 54 N HA 0.258 5.002 4.740 0.008 0.000 0.264 54 N C -1.219 174.383 175.510 0.154 0.000 1.216 54 N CA 0.198 53.303 53.050 0.092 0.000 0.943 54 N CB 0.667 39.185 38.487 0.051 0.000 1.113 54 N HN 0.741 nan 8.380 nan 0.000 0.447 55 Y N -0.372 119.896 120.300 -0.054 0.000 2.406 55 Y HA 0.585 5.140 4.550 0.009 0.000 0.340 55 Y C -0.013 175.888 175.900 0.002 0.000 0.975 55 Y CA -0.419 57.670 58.100 -0.019 0.000 1.056 55 Y CB 1.197 39.567 38.460 -0.150 0.000 1.210 55 Y HN 0.623 nan 8.280 nan 0.000 0.448 56 G N 3.187 111.701 108.800 -0.476 0.000 2.677 56 G HA2 0.455 4.420 3.960 0.008 0.000 0.283 56 G HA3 0.455 4.420 3.960 0.008 0.000 0.283 56 G C -2.072 172.673 174.900 -0.259 0.000 1.221 56 G CA -0.216 44.689 45.100 -0.325 0.000 0.851 56 G HN 0.840 nan 8.290 nan 0.000 0.504 57 Y N -1.638 118.525 120.300 -0.229 0.000 2.655 57 Y HA 0.805 5.357 4.550 0.003 0.000 0.336 57 Y C -1.012 174.837 175.900 -0.085 0.000 1.154 57 Y CA -1.818 56.186 58.100 -0.160 0.000 1.055 57 Y CB 1.050 39.429 38.460 -0.136 0.000 1.295 57 Y HN 0.472 nan 8.280 nan 0.000 0.465 58 I N 2.904 123.502 120.570 0.047 0.000 2.312 58 I HA 0.236 4.411 4.170 0.008 0.000 0.290 58 I C -0.125 176.067 176.117 0.125 0.000 1.008 58 I CA -0.524 60.778 61.300 0.004 0.000 1.226 58 I CB 0.843 38.871 38.000 0.047 0.000 1.371 58 I HN 0.608 nan 8.210 nan 0.000 0.468 59 N N 4.223 122.931 118.700 0.014 0.000 2.381 59 N HA -0.004 4.741 4.740 0.008 0.000 0.241 59 N C 0.290 175.847 175.510 0.079 0.000 1.279 59 N CA 0.670 53.738 53.050 0.031 0.000 0.896 59 N CB 0.104 38.456 38.487 -0.224 0.000 1.118 59 N HN 0.620 nan 8.380 nan 0.000 0.438 60 H N -2.694 116.488 119.070 0.187 0.000 2.936 60 H HA -0.160 4.397 4.556 0.002 0.000 0.276 60 H C -0.567 174.875 175.328 0.190 0.000 1.216 60 H CA 0.969 57.120 56.048 0.171 0.000 1.132 60 H CB -1.999 27.918 29.762 0.258 0.000 1.303 60 H HN 0.659 nan 8.280 nan 0.000 0.370 61 T N -1.494 113.205 114.554 0.243 0.000 2.907 61 T HA 0.623 4.978 4.350 0.008 0.000 0.292 61 T C -0.591 174.165 174.700 0.093 0.000 1.043 61 T CA -1.132 61.083 62.100 0.191 0.000 1.003 61 T CB 2.851 71.836 68.868 0.196 0.000 1.084 61 T HN 0.152 nan 8.240 nan 0.000 0.483 62 L N 2.743 123.999 121.223 0.055 0.000 2.518 62 L HA 0.575 4.920 4.340 0.008 0.000 0.262 62 L C 0.135 177.013 176.870 0.014 0.000 0.982 62 L CA -0.199 54.652 54.840 0.018 0.000 0.873 62 L CB 1.491 43.547 42.059 -0.006 0.000 1.198 62 L HN 1.071 nan 8.230 nan 0.000 0.427 63 S N 3.747 119.453 115.700 0.010 0.000 2.655 63 S HA 0.395 4.870 4.470 0.008 0.000 0.265 63 S C 1.373 175.968 174.600 -0.008 0.000 1.240 63 S CA -0.688 57.515 58.200 0.005 0.000 0.986 63 S CB 0.739 63.940 63.200 0.003 0.000 0.985 63 S HN 0.653 nan 8.310 nan 0.000 0.562 64 L N 0.512 121.729 121.223 -0.011 0.000 2.127 64 L HA -0.125 4.220 4.340 0.008 0.000 0.211 64 L C 1.787 178.644 176.870 -0.021 0.000 1.089 64 L CA 1.767 56.597 54.840 -0.016 0.000 0.757 64 L CB -1.021 41.028 42.059 -0.017 0.000 0.899 64 L HN 0.844 nan 8.230 nan 0.000 0.434 65 D N -0.558 119.828 120.400 -0.024 0.000 2.338 65 D HA 0.055 4.700 4.640 0.008 0.000 0.239 65 D C 1.473 177.756 176.300 -0.029 0.000 1.095 65 D CA 0.693 54.676 54.000 -0.028 0.000 0.888 65 D CB -0.015 40.766 40.800 -0.031 0.000 0.899 65 D HN 0.279 nan 8.370 nan 0.000 0.525 66 G N -0.576 108.207 108.800 -0.027 0.000 2.205 66 G HA2 -0.265 3.699 3.960 0.008 0.000 0.261 66 G HA3 -0.265 3.699 3.960 0.008 0.000 0.261 66 G C -0.118 174.758 174.900 -0.040 0.000 0.980 66 G CA 0.370 45.451 45.100 -0.032 0.000 0.632 66 G HN 0.461 nan 8.290 nan 0.000 0.533 67 D N 0.952 121.329 120.400 -0.039 0.000 2.326 67 D HA 0.582 5.227 4.640 0.008 0.000 0.251 67 D C -2.299 173.979 176.300 -0.036 0.000 1.023 67 D CA -1.544 52.422 54.000 -0.056 0.000 0.966 67 D CB 1.369 42.137 40.800 -0.053 0.000 1.156 67 D HN 0.069 nan 8.370 nan 0.000 0.494 68 P HA 0.090 nan 4.420 nan 0.000 0.274 68 P C -0.439 176.887 177.300 0.043 0.000 1.246 68 P CA -0.507 62.606 63.100 0.021 0.000 0.795 68 P CB 0.610 32.340 31.700 0.050 0.000 1.006 69 V N 2.178 122.136 119.914 0.074 0.000 2.493 69 V HA 0.023 4.148 4.120 0.008 0.000 0.292 69 V C 0.419 176.543 176.094 0.051 0.000 1.016 69 V CA 0.421 62.752 62.300 0.053 0.000 1.097 69 V CB -0.673 31.183 31.823 0.055 0.000 0.947 69 V HN 0.616 nan 8.190 nan 0.000 0.479 70 D N 5.093 125.503 120.400 0.016 0.000 2.175 70 D HA 0.575 5.220 4.640 0.008 0.000 0.248 70 D C -0.476 175.795 176.300 -0.048 0.000 1.047 70 D CA -0.466 53.504 54.000 -0.050 0.000 0.883 70 D CB 1.924 42.682 40.800 -0.070 0.000 1.180 70 D HN 0.214 nan 8.370 nan 0.000 0.438 71 V N 0.893 120.741 119.914 -0.111 0.000 3.007 71 V HA 0.409 4.534 4.120 0.008 0.000 0.311 71 V C -0.285 175.836 176.094 0.044 0.000 1.120 71 V CA -0.997 61.292 62.300 -0.019 0.000 0.980 71 V CB 1.928 33.731 31.823 -0.033 0.000 1.033 71 V HN 0.507 nan 8.190 nan 0.000 0.429 72 L N 2.968 124.277 121.223 0.144 0.000 2.313 72 L HA 0.695 5.039 4.340 0.008 0.000 0.283 72 L C -0.896 176.042 176.870 0.113 0.000 1.013 72 L CA -0.564 54.409 54.840 0.222 0.000 0.816 72 L CB 1.889 44.138 42.059 0.316 0.000 1.236 72 L HN 0.403 nan 8.230 nan 0.000 0.419 73 V N 4.757 124.718 119.914 0.077 0.000 2.409 73 V HA 0.391 4.515 4.120 0.008 0.000 0.290 73 V C -2.213 173.876 176.094 -0.008 0.000 1.017 73 V CA -1.523 60.777 62.300 -0.000 0.000 0.841 73 V CB 1.679 33.481 31.823 -0.034 0.000 1.003 73 V HN 0.557 nan 8.190 nan 0.000 0.426 74 P HA 0.380 nan 4.420 nan 0.000 0.281 74 P C -0.448 176.793 177.300 -0.099 0.000 1.252 74 P CA 0.107 63.195 63.100 -0.021 0.000 0.778 74 P CB 1.430 33.141 31.700 0.019 0.000 0.895 75 T N -0.137 114.429 114.554 0.020 0.000 2.883 75 T HA 0.497 4.852 4.350 0.008 0.000 0.296 75 T C -2.176 172.569 174.700 0.075 0.000 1.117 75 T CA -1.777 60.359 62.100 0.060 0.000 1.006 75 T CB 0.837 69.733 68.868 0.046 0.000 1.191 75 T HN 0.017 nan 8.240 nan 0.000 0.508 76 P HA 0.153 nan 4.420 nan 0.000 0.221 76 P C -0.770 176.139 177.300 -0.651 0.000 1.150 76 P CA 0.915 63.848 63.100 -0.279 0.000 0.800 76 P CB -0.065 31.473 31.700 -0.269 0.000 0.787 77 Y N -2.769 117.571 120.300 0.067 0.000 2.524 77 Y HA 0.420 4.975 4.550 0.008 0.000 0.347 77 Y C -2.465 173.456 175.900 0.035 0.000 1.005 77 Y CA -3.203 54.921 58.100 0.040 0.000 1.025 77 Y CB 0.541 39.020 38.460 0.031 0.000 1.275 77 Y HN -0.322 nan 8.280 nan 0.000 0.460 78 P HA 0.125 nan 4.420 nan 0.000 0.265 78 P C -0.619 176.738 177.300 0.095 0.000 1.193 78 P CA 0.211 63.374 63.100 0.106 0.000 0.765 78 P CB 0.553 32.302 31.700 0.081 0.000 0.823 79 L N 2.233 123.495 121.223 0.065 0.000 2.431 79 L HA 0.282 4.627 4.340 0.008 0.000 0.260 79 L C 0.966 177.850 176.870 0.022 0.000 1.098 79 L CA -0.919 53.946 54.840 0.042 0.000 0.800 79 L CB 0.416 42.491 42.059 0.026 0.000 1.210 79 L HN 0.263 nan 8.230 nan 0.000 0.465 80 Q N 1.172 120.973 119.800 0.003 0.000 2.286 80 Q HA 0.275 4.620 4.340 0.008 0.000 0.257 80 Q C -2.255 173.723 176.000 -0.037 0.000 0.941 80 Q CA -1.717 54.076 55.803 -0.017 0.000 0.912 80 Q CB 1.226 29.948 28.738 -0.026 0.000 1.192 80 Q HN 0.205 nan 8.270 nan 0.000 0.410 81 P HA 0.025 nan 4.420 nan 0.000 0.264 81 P C 0.466 177.708 177.300 -0.095 0.000 1.193 81 P CA 0.826 63.870 63.100 -0.092 0.000 0.763 81 P CB 0.524 32.090 31.700 -0.223 0.000 0.810 82 G N 1.650 110.409 108.800 -0.068 0.000 2.175 82 G HA2 -0.221 3.744 3.960 0.008 0.000 0.244 82 G HA3 -0.221 3.744 3.960 0.008 0.000 0.244 82 G C 0.363 175.222 174.900 -0.068 0.000 0.982 82 G CA 0.242 45.305 45.100 -0.061 0.000 0.641 82 G HN 0.755 nan 8.290 nan 0.000 0.527 83 S N -0.911 114.750 115.700 -0.065 0.000 2.669 83 S HA 0.792 5.267 4.470 0.008 0.000 0.270 83 S C -0.029 174.521 174.600 -0.084 0.000 1.225 83 S CA -0.211 57.950 58.200 -0.064 0.000 0.991 83 S CB 2.637 65.811 63.200 -0.042 0.000 0.987 83 S HN 1.063 nan 8.310 nan 0.000 0.552 84 V N 1.584 121.448 119.914 -0.084 0.000 2.540 84 V HA 0.584 4.709 4.120 0.008 0.000 0.302 84 V C -0.398 175.681 176.094 -0.025 0.000 1.035 84 V CA -0.711 61.535 62.300 -0.091 0.000 0.873 84 V CB 1.319 33.047 31.823 -0.158 0.000 0.992 84 V HN 0.936 nan 8.190 nan 0.000 0.428 85 I N 3.904 124.481 120.570 0.012 0.000 2.545 85 I HA 0.557 4.732 4.170 0.008 0.000 0.292 85 I C -0.032 176.140 176.117 0.092 0.000 1.040 85 I CA -0.822 60.506 61.300 0.047 0.000 1.068 85 I CB 1.661 39.665 38.000 0.007 0.000 1.251 85 I HN 0.657 nan 8.210 nan 0.000 0.424 86 R N 6.808 127.368 120.500 0.101 0.000 2.267 86 R HA 0.536 4.881 4.340 0.008 0.000 0.319 86 R C -1.369 174.932 176.300 0.002 0.000 1.067 86 R CA -0.116 55.980 56.100 -0.007 0.000 0.936 86 R CB 0.395 30.648 30.300 -0.078 0.000 1.006 86 R HN 0.769 nan 8.270 nan 0.000 0.452 87 C N 2.668 121.948 119.300 -0.033 0.000 3.307 87 C HA 0.672 5.137 4.460 0.008 0.000 0.350 87 C C -1.019 173.968 174.990 -0.004 0.000 1.549 87 C CA -1.115 57.898 59.018 -0.008 0.000 1.396 87 C CB 1.914 29.624 27.740 -0.051 0.000 1.970 87 C HN 0.941 nan 8.230 nan 0.000 0.441 88 R N -0.174 120.309 120.500 -0.030 0.000 2.574 88 R HA 0.583 4.927 4.340 0.008 0.000 0.288 88 R C -3.443 172.831 176.300 -0.043 0.000 1.004 88 R CA -1.230 54.848 56.100 -0.037 0.000 0.895 88 R CB 0.984 31.251 30.300 -0.054 0.000 1.191 88 R HN 0.319 nan 8.270 nan 0.000 0.444 89 P HA -0.066 nan 4.420 nan 0.000 0.265 89 P C 0.434 177.727 177.300 -0.012 0.000 1.193 89 P CA -0.291 62.799 63.100 -0.017 0.000 0.765 89 P CB 1.026 32.718 31.700 -0.013 0.000 0.823 90 V N 0.176 120.093 119.914 0.006 0.000 3.411 90 V HA 0.667 4.792 4.120 0.008 0.000 0.287 90 V C 0.402 176.522 176.094 0.044 0.000 1.543 90 V CA 0.635 62.938 62.300 0.006 0.000 1.028 90 V CB 0.163 31.975 31.823 -0.018 0.000 0.840 90 V HN 0.685 nan 8.190 nan 0.000 0.435 91 G N -0.687 108.163 108.800 0.085 0.000 2.320 91 G HA2 0.528 4.493 3.960 0.008 0.000 0.296 91 G HA3 0.528 4.493 3.960 0.008 0.000 0.296 91 G C -1.958 173.047 174.900 0.175 0.000 1.306 91 G CA 0.105 45.298 45.100 0.156 0.000 0.836 91 G HN 1.155 nan 8.290 nan 0.000 0.517 92 V N -0.195 119.845 119.914 0.210 0.000 2.752 92 V HA 0.700 4.824 4.120 0.008 0.000 0.302 92 V C -1.593 174.452 176.094 -0.082 0.000 1.133 92 V CA -0.811 61.528 62.300 0.066 0.000 0.919 92 V CB 1.511 33.340 31.823 0.012 0.000 1.026 92 V HN 1.293 nan 8.190 nan 0.000 0.429 93 L N 7.376 128.377 121.223 -0.370 0.000 2.260 93 L HA 0.634 4.978 4.340 0.008 0.000 0.289 93 L C -0.098 176.495 176.870 -0.461 0.000 1.057 93 L CA 0.277 54.629 54.840 -0.813 0.000 0.811 93 L CB 0.801 42.192 42.059 -1.114 0.000 1.184 93 L HN 0.603 nan 8.230 nan 0.000 0.429 94 K N 7.150 127.326 120.400 -0.373 0.000 2.110 94 K HA 0.699 5.024 4.320 0.008 0.000 0.263 94 K C -0.444 176.028 176.600 -0.213 0.000 0.975 94 K CA -0.314 55.837 56.287 -0.227 0.000 0.895 94 K CB 1.749 34.165 32.500 -0.141 0.000 1.060 94 K HN 0.878 nan 8.250 nan 0.000 0.448 95 M N -1.347 118.156 119.600 -0.162 0.000 3.084 95 M HA 0.452 4.937 4.480 0.008 0.000 0.273 95 M C -1.125 175.113 176.300 -0.104 0.000 1.242 95 M CA -0.921 54.302 55.300 -0.128 0.000 0.819 95 M CB 2.068 34.581 32.600 -0.146 0.000 1.625 95 M HN 0.244 nan 8.290 nan 0.000 0.493 96 T N 0.749 115.250 114.554 -0.088 0.000 2.952 96 T HA 0.708 5.062 4.350 0.008 0.000 0.305 96 T C -1.613 172.956 174.700 -0.219 0.000 1.064 96 T CA -0.619 61.416 62.100 -0.108 0.000 1.008 96 T CB 1.859 70.708 68.868 -0.031 0.000 1.078 96 T HN 0.850 nan 8.240 nan 0.000 0.459 101 E N 0.117 120.269 120.200 -0.080 0.000 2.313 101 E HA 0.504 4.859 4.350 0.008 0.000 0.272 101 E C -1.457 175.091 176.600 -0.087 0.000 1.038 101 E CA -0.411 55.942 56.400 -0.079 0.000 0.863 101 E CB 1.456 31.123 29.700 -0.055 0.000 1.060 101 E HN 0.330 nan 8.360 nan 0.000 0.402 102 D N 1.411 121.751 120.400 -0.101 0.000 2.732 102 D HA 0.621 5.266 4.640 0.008 0.000 0.229 102 D C -1.968 174.257 176.300 -0.125 0.000 1.152 102 D CA -0.408 53.530 54.000 -0.104 0.000 0.854 102 D CB 1.938 42.669 40.800 -0.115 0.000 1.590 102 D HN 0.477 nan 8.370 nan 0.000 0.468 103 A N 2.400 125.147 122.820 -0.120 0.000 2.486 103 A HA 0.731 5.055 4.320 0.008 0.000 0.300 103 A C -1.251 176.245 177.584 -0.148 0.000 1.048 103 A CA -0.801 51.150 52.037 -0.143 0.000 0.696 103 A CB 1.530 20.473 19.000 -0.095 0.000 1.278 103 A HN 0.344 nan 8.150 nan 0.000 0.405 104 K N 2.930 123.208 120.400 -0.204 0.000 2.545 104 K HA 0.466 4.791 4.320 0.008 0.000 0.252 104 K C -1.028 175.519 176.600 -0.088 0.000 0.948 104 K CA -0.383 55.806 56.287 -0.163 0.000 0.827 104 K CB 1.845 34.137 32.500 -0.347 0.000 1.128 104 K HN 0.675 nan 8.250 nan 0.000 0.429 105 L N 1.906 123.119 121.223 -0.016 0.000 2.453 105 L HA 0.420 4.765 4.340 0.008 0.000 0.261 105 L C 0.203 177.120 176.870 0.079 0.000 1.179 105 L CA -1.018 53.840 54.840 0.030 0.000 0.813 105 L CB 0.662 42.733 42.059 0.021 0.000 1.110 105 L HN 0.166 nan 8.230 nan 0.000 0.466 106 V N 0.972 120.959 119.914 0.120 0.000 2.495 106 V HA 0.792 4.917 4.120 0.008 0.000 0.298 106 V C 0.008 176.138 176.094 0.060 0.000 1.031 106 V CA -0.458 61.923 62.300 0.135 0.000 0.871 106 V CB 1.544 33.503 31.823 0.226 0.000 0.988 106 V HN 0.924 nan 8.190 nan 0.000 0.432 107 A N 3.866 126.696 122.820 0.017 0.000 2.475 107 A HA 0.957 5.282 4.320 0.008 0.000 0.301 107 A C -0.778 176.749 177.584 -0.094 0.000 1.059 107 A CA -0.578 51.440 52.037 -0.032 0.000 0.710 107 A CB 2.166 21.145 19.000 -0.034 0.000 1.288 107 A HN 1.420 nan 8.150 nan 0.000 0.408 108 V N -1.424 118.406 119.914 -0.141 0.000 2.919 108 V HA 0.776 4.901 4.120 0.008 0.000 0.316 108 V C -2.971 172.968 176.094 -0.258 0.000 1.077 108 V CA -2.923 59.195 62.300 -0.304 0.000 0.977 108 V CB 1.326 32.951 31.823 -0.330 0.000 1.039 108 V HN 0.624 nan 8.190 nan 0.000 0.441 109 P HA 0.004 nan 4.420 nan 0.000 0.263 109 P C -0.252 177.040 177.300 -0.014 0.000 1.175 109 P CA 0.538 63.553 63.100 -0.142 0.000 0.761 109 P CB -0.038 31.579 31.700 -0.138 0.000 0.794 110 H N 2.686 121.725 119.070 -0.051 0.000 2.871 110 H HA -0.007 4.555 4.556 0.009 0.000 0.355 110 H C 1.092 176.428 175.328 0.014 0.000 1.092 110 H CA 0.910 56.940 56.048 -0.031 0.000 1.420 110 H CB 0.872 30.603 29.762 -0.052 0.000 1.400 110 H HN 0.419 nan 8.280 nan 0.000 0.604 111 S N 4.173 119.753 115.700 -0.201 0.000 2.462 111 S HA -0.127 4.348 4.470 0.008 0.000 0.243 111 S C 1.673 176.354 174.600 0.135 0.000 1.003 111 S CA 0.668 58.854 58.200 -0.022 0.000 0.970 111 S CB 0.070 63.199 63.200 -0.119 0.000 0.762 111 S HN 0.541 nan 8.310 nan 0.000 0.510 112 K N 1.230 121.844 120.400 0.357 0.000 2.217 112 K HA 0.181 4.506 4.320 0.008 0.000 0.202 112 K C 1.833 178.519 176.600 0.144 0.000 1.051 112 K CA 0.721 57.147 56.287 0.232 0.000 0.952 112 K CB -0.392 32.222 32.500 0.190 0.000 0.736 112 K HN 0.506 nan 8.250 nan 0.000 0.453 113 L N -0.908 120.408 121.223 0.155 0.000 2.298 113 L HA 0.104 4.449 4.340 0.008 0.000 0.209 113 L C 1.058 178.001 176.870 0.122 0.000 1.084 113 L CA 0.087 54.997 54.840 0.117 0.000 0.816 113 L CB 0.148 42.272 42.059 0.108 0.000 0.967 113 L HN -0.073 nan 8.230 nan 0.000 0.460 114 S N -1.364 114.420 115.700 0.140 0.000 2.552 114 S HA 0.335 4.810 4.470 0.008 0.000 0.272 114 S C -0.269 174.413 174.600 0.137 0.000 1.150 114 S CA -0.660 57.628 58.200 0.147 0.000 0.849 114 S CB 1.620 64.951 63.200 0.219 0.000 1.113 114 S HN -0.081 nan 8.310 nan 0.000 0.458 115 K N 1.548 122.002 120.400 0.091 0.000 2.354 115 K HA 0.253 4.577 4.320 0.008 0.000 0.194 115 K C 1.271 177.896 176.600 0.042 0.000 1.038 115 K CA 0.180 56.504 56.287 0.063 0.000 1.052 115 K CB -0.086 32.433 32.500 0.031 0.000 0.861 115 K HN 0.713 nan 8.250 nan 0.000 0.535 116 E N -0.016 120.172 120.200 -0.021 0.000 2.333 116 E HA -0.183 4.172 4.350 0.008 0.000 0.200 116 E C 0.232 176.609 176.600 -0.371 0.000 1.010 116 E CA 1.224 57.477 56.400 -0.244 0.000 0.841 116 E CB 0.012 29.446 29.700 -0.442 0.000 0.757 116 E HN 0.356 nan 8.360 nan 0.000 0.508 117 Y N -1.358 118.996 120.300 0.090 0.000 2.557 117 Y HA 0.107 4.663 4.550 0.009 0.000 0.247 117 Y C 1.102 176.984 175.900 -0.030 0.000 1.164 117 Y CA -0.466 57.639 58.100 0.008 0.000 1.218 117 Y CB 0.548 38.978 38.460 -0.050 0.000 1.210 117 Y HN -0.094 nan 8.280 nan 0.000 0.529 118 D N 0.077 120.572 120.400 0.158 0.000 2.190 118 D HA -0.218 4.427 4.640 0.008 0.000 0.200 118 D C 1.710 178.059 176.300 0.081 0.000 0.992 118 D CA 1.998 56.048 54.000 0.084 0.000 0.854 118 D CB -0.318 40.522 40.800 0.066 0.000 0.936 118 D HN 0.709 nan 8.370 nan 0.000 0.462 119 H N -0.897 118.169 119.070 -0.007 0.000 2.524 119 H HA 0.126 4.687 4.556 0.008 0.000 0.282 119 H C 0.640 175.967 175.328 -0.001 0.000 1.016 119 H CA 0.085 56.125 56.048 -0.013 0.000 1.270 119 H CB -0.248 29.497 29.762 -0.029 0.000 1.394 119 H HN 0.071 nan 8.280 nan 0.000 0.568 120 I N 2.496 122.819 120.570 -0.412 0.000 2.278 120 I HA 0.066 4.240 4.170 0.008 0.000 0.296 120 I C 0.403 176.447 176.117 -0.121 0.000 1.121 120 I CA 0.065 61.191 61.300 -0.289 0.000 1.267 120 I CB 1.004 38.834 38.000 -0.283 0.000 1.447 120 I HN 0.316 nan 8.210 nan 0.000 0.509 121 K N 2.757 123.110 120.400 -0.079 0.000 2.308 121 K HA 0.161 4.485 4.320 0.008 0.000 0.197 121 K C 0.416 176.992 176.600 -0.040 0.000 1.049 121 K CA 0.405 56.664 56.287 -0.048 0.000 0.991 121 K CB 0.491 32.974 32.500 -0.029 0.000 0.836 121 K HN 0.538 nan 8.250 nan 0.000 0.500 122 D N -1.000 119.373 120.400 -0.045 0.000 2.592 122 D HA 0.035 4.680 4.640 0.008 0.000 0.263 122 D C 0.397 176.668 176.300 -0.049 0.000 1.132 122 D CA -0.346 53.635 54.000 -0.032 0.000 0.996 122 D CB 2.497 43.285 40.800 -0.019 0.000 1.442 122 D HN -0.253 nan 8.370 nan 0.000 0.486 123 V N 1.912 121.806 119.914 -0.032 0.000 2.380 123 V HA -0.215 3.910 4.120 0.008 0.000 0.251 123 V C 1.645 177.642 176.094 -0.161 0.000 1.063 123 V CA 1.928 64.184 62.300 -0.073 0.000 1.055 123 V CB -0.462 31.372 31.823 0.020 0.000 0.657 123 V HN 0.441 nan 8.190 nan 0.000 0.455 124 N N -0.086 118.551 118.700 -0.105 0.000 2.396 124 N HA -0.115 4.630 4.740 0.008 0.000 0.180 124 N C 1.282 176.731 175.510 -0.101 0.000 1.028 124 N CA 1.411 54.395 53.050 -0.110 0.000 0.893 124 N CB -0.271 38.181 38.487 -0.058 0.000 0.967 124 N HN 0.567 nan 8.380 nan 0.000 0.440 125 D N 1.061 121.407 120.400 -0.090 0.000 2.269 125 D HA 0.023 4.668 4.640 0.008 0.000 0.208 125 D C 0.767 177.008 176.300 -0.099 0.000 0.963 125 D CA 0.247 54.198 54.000 -0.081 0.000 0.864 125 D CB 0.199 40.941 40.800 -0.096 0.000 0.936 125 D HN 0.220 nan 8.370 nan 0.000 0.505 126 L N 1.657 122.801 121.223 -0.132 0.000 2.456 126 L HA 0.144 4.488 4.340 0.008 0.000 0.272 126 L C -2.022 174.781 176.870 -0.113 0.000 1.189 126 L CA -1.582 53.182 54.840 -0.126 0.000 0.846 126 L CB 0.096 42.041 42.059 -0.190 0.000 1.111 126 L HN -0.290 nan 8.230 nan 0.000 0.475 127 P HA -0.049 nan 4.420 nan 0.000 0.262 127 P C 0.217 177.475 177.300 -0.070 0.000 1.182 127 P CA 0.045 63.123 63.100 -0.036 0.000 0.761 127 P CB 0.469 32.169 31.700 0.001 0.000 0.795 128 E N 2.408 122.570 120.200 -0.063 0.000 2.097 128 E HA -0.201 4.154 4.350 0.008 0.000 0.196 128 E C 1.628 178.208 176.600 -0.033 0.000 1.000 128 E CA 1.234 57.593 56.400 -0.068 0.000 0.804 128 E CB -0.609 29.067 29.700 -0.040 0.000 0.740 128 E HN 0.360 nan 8.360 nan 0.000 0.454 129 L N 0.979 122.196 121.223 -0.010 0.000 1.994 129 L HA -0.156 4.189 4.340 0.008 0.000 0.208 129 L C 2.418 179.306 176.870 0.030 0.000 1.071 129 L CA 1.348 56.196 54.840 0.013 0.000 0.745 129 L CB -0.807 41.261 42.059 0.015 0.000 0.892 129 L HN 0.127 nan 8.230 nan 0.000 0.431 130 L N -0.103 121.133 121.223 0.023 0.000 2.013 130 L HA -0.259 4.086 4.340 0.008 0.000 0.212 130 L C 2.473 179.385 176.870 0.070 0.000 1.073 130 L CA 1.974 56.843 54.840 0.048 0.000 0.753 130 L CB -0.775 41.308 42.059 0.039 0.000 0.890 130 L HN 0.298 nan 8.230 nan 0.000 0.432 131 K N -0.594 119.792 120.400 -0.023 0.000 2.097 131 K HA -0.101 4.224 4.320 0.008 0.000 0.206 131 K C 2.004 178.742 176.600 0.230 0.000 1.049 131 K CA 1.288 57.541 56.287 -0.056 0.000 0.933 131 K CB -0.384 31.820 32.500 -0.493 0.000 0.717 131 K HN 0.506 nan 8.250 nan 0.000 0.442 132 A N 1.420 124.326 122.820 0.143 0.000 1.968 132 A HA -0.149 4.176 4.320 0.008 0.000 0.217 132 A C 2.001 179.708 177.584 0.204 0.000 1.169 132 A CA 0.977 53.124 52.037 0.183 0.000 0.638 132 A CB -0.211 18.850 19.000 0.102 0.000 0.812 132 A HN 0.280 nan 8.150 nan 0.000 0.446 133 Q N -0.508 119.388 119.800 0.160 0.000 2.123 133 Q HA -0.002 4.343 4.340 0.008 0.000 0.199 133 Q C 1.917 178.048 176.000 0.219 0.000 0.966 133 Q CA 1.226 57.114 55.803 0.141 0.000 0.845 133 Q CB -0.241 28.535 28.738 0.063 0.000 0.907 133 Q HN 0.719 nan 8.270 nan 0.000 0.439 134 I N 0.741 121.478 120.570 0.279 0.000 2.226 134 I HA -0.289 3.886 4.170 0.008 0.000 0.245 134 I C 2.430 178.816 176.117 0.447 0.000 1.100 134 I CA 1.006 62.535 61.300 0.381 0.000 1.374 134 I CB -0.393 37.913 38.000 0.511 0.000 1.057 134 I HN 0.164 nan 8.210 nan 0.000 0.413 135 A N 0.118 123.186 122.820 0.413 0.000 1.858 135 A HA -0.299 4.026 4.320 0.008 0.000 0.216 135 A C 2.378 180.112 177.584 0.251 0.000 1.190 135 A CA 1.895 54.111 52.037 0.298 0.000 0.617 135 A CB -1.171 18.015 19.000 0.310 0.000 0.827 135 A HN 0.528 nan 8.150 nan 0.000 0.443 136 H N -1.667 117.515 119.070 0.186 0.000 2.352 136 H HA -0.191 4.369 4.556 0.008 0.000 0.299 136 H C 1.974 177.386 175.328 0.140 0.000 1.097 136 H CA 2.184 58.342 56.048 0.183 0.000 1.311 136 H CB -0.360 29.509 29.762 0.177 0.000 1.377 136 H HN 0.489 nan 8.280 nan 0.000 0.504 137 F N 0.728 120.676 119.950 -0.004 0.000 2.051 137 F HA -0.197 4.334 4.527 0.008 0.000 0.296 137 F C 2.082 177.655 175.800 -0.379 0.000 1.122 137 F CA 1.521 59.350 58.000 -0.285 0.000 1.201 137 F CB -0.932 37.755 39.000 -0.521 0.000 0.978 137 F HN 0.016 nan 8.300 nan 0.000 0.472 138 F N 0.877 120.706 119.950 -0.201 0.000 2.333 138 F HA -0.106 4.426 4.527 0.007 0.000 0.300 138 F C 2.463 178.185 175.800 -0.130 0.000 1.083 138 F CA 1.610 59.466 58.000 -0.241 0.000 1.395 138 F CB -0.764 38.178 39.000 -0.096 0.000 1.056 138 F HN 0.142 nan 8.300 nan 0.000 0.529 139 E N -1.161 118.990 120.200 -0.082 0.000 2.112 139 E HA -0.143 4.212 4.350 0.008 0.000 0.190 139 E C 1.644 177.930 176.600 -0.524 0.000 0.979 139 E CA 1.061 57.287 56.400 -0.289 0.000 0.814 139 E CB 0.035 29.502 29.700 -0.388 0.000 0.762 139 E HN 0.411 nan 8.360 nan 0.000 0.460 140 H N -1.698 117.206 119.070 -0.277 0.000 2.874 140 H HA 0.000 4.561 4.556 0.008 0.000 0.264 140 H C 1.279 176.438 175.328 -0.282 0.000 1.007 140 H CA 0.514 56.385 56.048 -0.296 0.000 1.207 140 H CB 0.237 29.742 29.762 -0.429 0.000 1.487 140 H HN 0.340 nan 8.280 nan 0.000 0.505 141 Y N 1.923 121.869 120.300 -0.590 0.000 2.403 141 Y HA 0.010 4.564 4.550 0.007 0.000 0.291 141 Y C 1.129 176.828 175.900 -0.335 0.000 1.143 141 Y CA 0.525 58.246 58.100 -0.631 0.000 1.257 141 Y CB -0.277 37.395 38.460 -1.313 0.000 0.984 141 Y HN -0.144 nan 8.280 nan 0.000 0.550 142 K N 0.483 120.464 120.400 -0.699 0.000 2.437 142 K HA 0.040 4.365 4.320 0.008 0.000 0.205 142 K C 0.490 176.950 176.600 -0.233 0.000 1.026 142 K CA 0.194 56.151 56.287 -0.550 0.000 1.153 142 K CB 0.191 32.299 32.500 -0.653 0.000 0.863 142 K HN 0.207 nan 8.250 nan 0.000 0.502 143 D N 1.298 121.610 120.400 -0.148 0.000 2.149 143 D HA -0.138 4.507 4.640 0.008 0.000 0.198 143 D C 1.224 177.499 176.300 -0.042 0.000 0.990 143 D CA 1.164 55.134 54.000 -0.050 0.000 0.839 143 D CB 0.179 40.979 40.800 -0.000 0.000 0.948 143 D HN 0.218 nan 8.370 nan 0.000 0.460 144 L N 0.538 121.728 121.223 -0.055 0.000 2.672 144 L HA 0.170 4.515 4.340 0.008 0.000 0.236 144 L C 0.611 177.460 176.870 -0.035 0.000 1.186 144 L CA 0.128 54.947 54.840 -0.034 0.000 0.977 144 L CB -0.133 41.912 42.059 -0.023 0.000 1.203 144 L HN -0.111 nan 8.230 nan 0.000 0.448 150 V N 1.783 121.767 119.914 0.117 0.000 3.049 150 V HA 0.625 4.750 4.120 0.008 0.000 0.309 150 V C -0.638 175.518 176.094 0.103 0.000 1.148 150 V CA -1.142 61.161 62.300 0.005 0.000 0.990 150 V CB 2.235 34.045 31.823 -0.023 0.000 1.039 150 V HN 0.409 nan 8.190 nan 0.000 0.430 151 K N 1.743 122.185 120.400 0.069 0.000 2.507 151 K HA 0.553 4.878 4.320 0.008 0.000 0.252 151 K C -1.205 175.393 176.600 -0.005 0.000 0.943 151 K CA -0.583 55.740 56.287 0.060 0.000 0.808 151 K CB 2.288 34.863 32.500 0.125 0.000 1.142 151 K HN 0.440 nan 8.250 nan 0.000 0.426 152 V N 4.309 124.210 119.914 -0.022 0.000 2.427 152 V HA 0.031 4.156 4.120 0.008 0.000 0.268 152 V C 1.441 177.506 176.094 -0.048 0.000 1.046 152 V CA 0.012 62.278 62.300 -0.058 0.000 0.970 152 V CB 0.772 32.569 31.823 -0.044 0.000 1.001 152 V HN 0.619 nan 8.190 nan 0.000 0.476 153 E N 3.366 123.520 120.200 -0.077 0.000 2.033 153 E HA 0.203 4.558 4.350 0.008 0.000 0.189 153 E C 1.009 177.583 176.600 -0.044 0.000 0.979 153 E CA 1.195 57.565 56.400 -0.049 0.000 0.802 153 E CB 0.311 29.978 29.700 -0.056 0.000 0.763 153 E HN 0.905 nan 8.360 nan 0.000 0.449 154 G N -0.716 108.015 108.800 -0.115 0.000 2.327 154 G HA2 0.216 4.181 3.960 0.008 0.000 0.291 154 G HA3 0.216 4.181 3.960 0.008 0.000 0.291 154 G C -1.957 172.823 174.900 -0.201 0.000 1.290 154 G CA -0.862 44.199 45.100 -0.065 0.000 0.857 154 G HN 0.038 nan 8.290 nan 0.000 0.520 155 W N 0.814 122.124 121.300 0.016 0.000 2.551 155 W HA 0.711 5.376 4.660 0.008 0.000 0.330 155 W C 0.344 176.868 176.519 0.008 0.000 1.063 155 W CA -0.390 56.962 57.345 0.012 0.000 1.222 155 W CB 1.784 31.255 29.460 0.018 0.000 1.349 155 W HN 0.538 nan 8.180 nan 0.000 0.536 156 E N 1.485 121.824 120.200 0.231 0.000 2.320 156 E HA 0.218 4.573 4.350 0.008 0.000 0.264 156 E C -0.192 176.495 176.600 0.144 0.000 0.923 156 E CA -1.146 55.338 56.400 0.139 0.000 0.796 156 E CB 1.458 31.198 29.700 0.067 0.000 1.262 156 E HN 0.424 nan 8.360 nan 0.000 0.428 157 N N 0.041 118.796 118.700 0.092 0.000 2.327 157 N HA 0.078 4.823 4.740 0.008 0.000 0.257 157 N C 0.669 176.212 175.510 0.055 0.000 1.281 157 N CA 0.277 53.368 53.050 0.070 0.000 0.942 157 N CB 0.228 38.741 38.487 0.045 0.000 1.199 157 N HN 0.496 nan 8.380 nan 0.000 0.532 158 A N -0.450 122.392 122.820 0.037 0.000 1.940 158 A HA -0.187 4.138 4.320 0.008 0.000 0.219 158 A C 1.893 179.488 177.584 0.018 0.000 1.176 158 A CA 1.376 53.427 52.037 0.023 0.000 0.631 158 A CB -0.721 18.283 19.000 0.007 0.000 0.814 158 A HN 0.729 nan 8.150 nan 0.000 0.446 159 E N -0.158 120.052 120.200 0.017 0.000 2.072 159 E HA -0.106 4.249 4.350 0.008 0.000 0.191 159 E C 2.379 178.989 176.600 0.017 0.000 0.985 159 E CA 1.217 57.624 56.400 0.013 0.000 0.801 159 E CB -0.625 29.083 29.700 0.013 0.000 0.750 159 E HN 0.575 nan 8.360 nan 0.000 0.452 160 A N 1.469 124.304 122.820 0.024 0.000 1.902 160 A HA -0.104 4.221 4.320 0.008 0.000 0.217 160 A C 2.424 180.021 177.584 0.021 0.000 1.181 160 A CA 2.110 54.161 52.037 0.023 0.000 0.623 160 A CB -0.599 18.419 19.000 0.031 0.000 0.818 160 A HN 0.267 nan 8.150 nan 0.000 0.443 161 A N -0.033 122.803 122.820 0.027 0.000 1.883 161 A HA -0.194 4.131 4.320 0.008 0.000 0.217 161 A C 2.118 179.711 177.584 0.014 0.000 1.186 161 A CA 1.918 53.969 52.037 0.023 0.000 0.624 161 A CB -0.501 18.518 19.000 0.031 0.000 0.822 161 A HN 0.547 nan 8.150 nan 0.000 0.444 162 K N -0.319 120.087 120.400 0.009 0.000 2.063 162 K HA -0.084 4.241 4.320 0.008 0.000 0.208 162 K C 2.305 178.911 176.600 0.010 0.000 1.048 162 K CA 1.152 57.440 56.287 0.002 0.000 0.928 162 K CB -0.376 32.122 32.500 -0.003 0.000 0.713 162 K HN 0.448 nan 8.250 nan 0.000 0.442 163 A N 1.536 124.365 122.820 0.014 0.000 1.908 163 A HA -0.253 4.072 4.320 0.008 0.000 0.218 163 A C 2.106 179.705 177.584 0.025 0.000 1.181 163 A CA 1.985 54.033 52.037 0.019 0.000 0.627 163 A CB -0.440 18.570 19.000 0.016 0.000 0.818 163 A HN 0.308 nan 8.150 nan 0.000 0.445 164 E N 0.333 120.546 120.200 0.021 0.000 2.072 164 E HA -0.118 4.237 4.350 0.008 0.000 0.191 164 E C 1.711 178.335 176.600 0.040 0.000 0.985 164 E CA 1.375 57.789 56.400 0.024 0.000 0.801 164 E CB -0.393 29.315 29.700 0.014 0.000 0.750 164 E HN 0.652 nan 8.360 nan 0.000 0.452 165 I N -0.404 120.188 120.570 0.037 0.000 2.142 165 I HA -0.261 3.914 4.170 0.008 0.000 0.240 165 I C 2.258 178.432 176.117 0.094 0.000 1.078 165 I CA 0.955 62.285 61.300 0.051 0.000 1.343 165 I CB -0.425 37.581 38.000 0.011 0.000 1.046 165 I HN 0.031 nan 8.210 nan 0.000 0.405 166 V N 1.271 121.229 119.914 0.072 0.000 2.255 166 V HA -0.348 3.776 4.120 0.008 0.000 0.247 166 V C 2.776 178.954 176.094 0.140 0.000 1.051 166 V CA 2.207 64.573 62.300 0.109 0.000 1.018 166 V CB -1.152 30.709 31.823 0.062 0.000 0.641 166 V HN 0.522 nan 8.190 nan 0.000 0.445 167 A N -0.334 122.537 122.820 0.086 0.000 1.865 167 A HA -0.250 4.074 4.320 0.008 0.000 0.217 167 A C 2.465 180.093 177.584 0.072 0.000 1.191 167 A CA 2.550 54.626 52.037 0.065 0.000 0.623 167 A CB -0.886 18.137 19.000 0.039 0.000 0.826 167 A HN 0.524 nan 8.150 nan 0.000 0.444 168 S N -1.413 114.339 115.700 0.086 0.000 2.402 168 S HA -0.082 4.392 4.470 0.008 0.000 0.229 168 S C 1.604 176.274 174.600 0.117 0.000 1.021 168 S CA 1.321 59.571 58.200 0.083 0.000 0.974 168 S CB -0.446 62.803 63.200 0.082 0.000 0.800 168 S HN 0.597 nan 8.310 nan 0.000 0.484 169 F N 2.793 122.758 119.950 0.026 0.000 2.098 169 F HA -0.042 4.488 4.527 0.005 0.000 0.294 169 F C 2.303 178.116 175.800 0.022 0.000 1.107 169 F CA 1.322 59.342 58.000 0.035 0.000 1.234 169 F CB -0.358 38.662 39.000 0.032 0.000 1.002 169 F HN 0.006 nan 8.300 nan 0.000 0.472 170 E N 0.488 120.696 120.200 0.014 0.000 2.085 170 E HA -0.274 4.081 4.350 0.008 0.000 0.194 170 E C 2.345 178.870 176.600 -0.124 0.000 0.994 170 E CA 1.309 57.656 56.400 -0.087 0.000 0.801 170 E CB -0.689 29.028 29.700 0.028 0.000 0.743 170 E HN 0.438 nan 8.360 nan 0.000 0.453 171 R N 0.534 120.997 120.500 -0.061 0.000 2.152 171 R HA -0.083 4.262 4.340 0.008 0.000 0.232 171 R C 2.028 178.278 176.300 -0.084 0.000 1.117 171 R CA 1.182 57.250 56.100 -0.054 0.000 0.981 171 R CB -0.052 30.237 30.300 -0.018 0.000 0.870 171 R HN 0.129 nan 8.270 nan 0.000 0.451 172 A N 0.934 123.676 122.820 -0.131 0.000 1.970 172 A HA -0.002 4.323 4.320 0.008 0.000 0.216 172 A C 0.758 178.236 177.584 -0.177 0.000 1.170 172 A CA 0.538 52.495 52.037 -0.133 0.000 0.645 172 A CB -0.061 18.863 19.000 -0.126 0.000 0.816 172 A HN 0.248 nan 8.150 nan 0.000 0.447 173 K N 0.000 120.241 120.400 -0.265 0.000 2.780 173 K HA 0.000 4.325 4.320 0.008 0.000 0.191 173 K CA 0.000 56.148 56.287 -0.232 0.000 0.838 173 K CB 0.000 32.347 32.500 -0.254 0.000 1.064 173 K HN 0.000 nan 8.250 nan 0.000 0.543