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 1t2w_1_B DATA FIRST_RESID 65 DATA SEQUENCE IPKDKSKVAG YIEIPDADIK EPVYPGPATP EQLNRGVSFA EENESLDDQN DATA SEQUENCE ISIAGHTFID RPNYQFTNLK AAKKGSMVYF KVGNETRKYK MTSIRDVKPT DATA SEQUENCE DVXXXXXXXX XXKQLTLITA DDYNEKTGVW EKRKIFVATE VK 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 65 I HA 0.000 nan 4.170 nan 0.000 0.288 65 I C 0.000 176.092 176.117 -0.042 0.000 1.063 65 I CA 0.000 61.259 61.300 -0.068 0.000 1.566 65 I CB 0.000 37.908 38.000 -0.154 0.000 1.214 66 P HA 0.015 nan 4.420 nan 0.000 0.267 66 P C 0.698 178.000 177.300 0.003 0.000 1.195 66 P CA -0.066 63.033 63.100 -0.002 0.000 0.773 66 P CB 1.048 32.754 31.700 0.010 0.000 0.837 67 K N 1.284 121.687 120.400 0.006 0.000 2.137 67 K HA -0.035 4.288 4.320 0.005 0.000 0.202 67 K C 0.466 177.079 176.600 0.021 0.000 1.052 67 K CA 0.779 57.071 56.287 0.008 0.000 0.961 67 K CB -0.298 32.205 32.500 0.005 0.000 0.741 67 K HN 0.458 nan 8.250 nan 0.000 0.452 68 D N 1.057 121.474 120.400 0.028 0.000 2.371 68 D HA 0.001 4.645 4.640 0.005 0.000 0.256 68 D C -0.060 176.277 176.300 0.061 0.000 1.193 68 D CA 0.283 54.307 54.000 0.039 0.000 0.881 68 D CB 0.926 41.749 40.800 0.039 0.000 1.143 68 D HN 0.119 nan 8.370 nan 0.000 0.473 69 K N 1.348 121.786 120.400 0.063 0.000 2.486 69 K HA -0.046 4.277 4.320 0.005 0.000 0.194 69 K C 1.541 178.217 176.600 0.127 0.000 1.033 69 K CA 0.383 56.725 56.287 0.090 0.000 1.004 69 K CB 0.190 32.726 32.500 0.060 0.000 0.798 69 K HN 0.338 nan 8.250 nan 0.000 0.495 70 S N -0.066 115.700 115.700 0.110 0.000 2.556 70 S HA 0.117 4.590 4.470 0.005 0.000 0.216 70 S C 0.465 175.206 174.600 0.235 0.000 0.970 70 S CA -0.244 58.032 58.200 0.126 0.000 0.912 70 S CB 0.226 63.464 63.200 0.063 0.000 0.790 70 S HN -0.068 nan 8.310 nan 0.000 0.504 71 K N 1.972 122.483 120.400 0.185 0.000 2.130 71 K HA 0.461 4.784 4.320 0.005 0.000 0.268 71 K C -0.536 176.066 176.600 0.004 0.000 0.983 71 K CA -0.679 55.674 56.287 0.109 0.000 0.893 71 K CB 1.819 34.349 32.500 0.051 0.000 1.066 71 K HN 0.039 nan 8.250 nan 0.000 0.450 72 V N 2.799 122.603 119.914 -0.184 0.000 2.529 72 V HA -0.036 4.087 4.120 0.005 0.000 0.292 72 V C 1.408 177.323 176.094 -0.298 0.000 1.028 72 V CA 0.474 62.469 62.300 -0.508 0.000 1.074 72 V CB 0.726 32.227 31.823 -0.537 0.000 0.958 72 V HN 0.947 nan 8.190 nan 0.000 0.481 73 A N 3.991 126.652 122.820 -0.265 0.000 1.924 73 A HA 0.609 4.932 4.320 0.005 0.000 0.211 73 A C 1.098 178.625 177.584 -0.095 0.000 1.198 73 A CA 1.034 53.041 52.037 -0.050 0.000 0.657 73 A CB -0.028 19.106 19.000 0.223 0.000 0.852 73 A HN 1.115 nan 8.150 nan 0.000 0.454 74 G N -2.804 105.835 108.800 -0.269 0.000 2.561 74 G HA2 0.517 4.480 3.960 0.005 0.000 0.310 74 G HA3 0.517 4.480 3.960 0.005 0.000 0.310 74 G C -1.794 172.726 174.900 -0.633 0.000 1.292 74 G CA -0.552 44.353 45.100 -0.325 0.000 0.811 74 G HN 0.121 nan 8.290 nan 0.000 0.482 75 Y N -1.153 119.120 120.300 -0.046 0.000 2.492 75 Y HA 0.717 5.269 4.550 0.002 0.000 0.346 75 Y C -0.466 175.543 175.900 0.182 0.000 0.997 75 Y CA -0.789 57.326 58.100 0.025 0.000 1.025 75 Y CB 2.545 40.993 38.460 -0.019 0.000 1.263 75 Y HN 0.564 nan 8.280 nan 0.000 0.454 76 I N 2.137 122.888 120.570 0.302 0.000 2.509 76 I HA 0.511 4.684 4.170 0.005 0.000 0.293 76 I C -1.125 175.123 176.117 0.219 0.000 1.020 76 I CA -0.690 60.786 61.300 0.293 0.000 1.088 76 I CB 1.773 39.875 38.000 0.170 0.000 1.267 76 I HN 0.748 nan 8.210 nan 0.000 0.430 77 E N 7.525 127.864 120.200 0.232 0.000 2.263 77 E HA 0.545 4.898 4.350 0.005 0.000 0.268 77 E C -1.746 174.984 176.600 0.217 0.000 0.884 77 E CA -0.523 55.994 56.400 0.195 0.000 0.766 77 E CB 1.482 31.286 29.700 0.174 0.000 1.196 77 E HN 0.617 nan 8.360 nan 0.000 0.416 78 I N 6.399 127.039 120.570 0.117 0.000 2.563 78 I HA 0.233 4.406 4.170 0.005 0.000 0.276 78 I C -2.095 174.062 176.117 0.066 0.000 1.074 78 I CA -2.147 59.198 61.300 0.074 0.000 1.124 78 I CB 1.520 39.482 38.000 -0.062 0.000 1.225 78 I HN 0.379 nan 8.210 nan 0.000 0.482 79 P HA -0.196 nan 4.420 nan 0.000 0.215 79 P C 0.932 178.256 177.300 0.041 0.000 1.163 79 P CA 1.482 64.626 63.100 0.073 0.000 0.894 79 P CB 0.268 32.031 31.700 0.104 0.000 0.791 80 D N -1.414 119.008 120.400 0.037 0.000 2.265 80 D HA -0.097 4.546 4.640 0.005 0.000 0.208 80 D C 1.607 177.907 176.300 0.001 0.000 0.977 80 D CA 1.354 55.364 54.000 0.017 0.000 0.871 80 D CB -0.451 40.357 40.800 0.014 0.000 0.925 80 D HN 0.156 nan 8.370 nan 0.000 0.485 81 A N -0.156 122.655 122.820 -0.015 0.000 2.390 81 A HA 0.104 4.427 4.320 0.005 0.000 0.232 81 A C 0.112 177.689 177.584 -0.010 0.000 1.233 81 A CA -0.005 52.013 52.037 -0.032 0.000 0.907 81 A CB 0.452 19.395 19.000 -0.096 0.000 0.967 81 A HN -0.074 nan 8.150 nan 0.000 0.512 82 D N -0.818 119.585 120.400 0.006 0.000 2.870 82 D HA -0.148 4.496 4.640 0.005 0.000 0.228 82 D C -0.292 176.020 176.300 0.021 0.000 1.147 82 D CA 1.015 55.025 54.000 0.016 0.000 0.757 82 D CB -1.576 39.235 40.800 0.017 0.000 1.091 82 D HN 0.567 nan 8.370 nan 0.000 0.429 83 I N 0.197 120.779 120.570 0.020 0.000 2.359 83 I HA 0.287 4.460 4.170 0.005 0.000 0.294 83 I C 0.567 176.718 176.117 0.057 0.000 0.987 83 I CA -0.433 60.889 61.300 0.037 0.000 1.225 83 I CB 1.659 39.677 38.000 0.030 0.000 1.366 83 I HN -0.203 nan 8.210 nan 0.000 0.466 84 K N 5.892 126.329 120.400 0.061 0.000 2.716 84 K HA 0.343 4.666 4.320 0.005 0.000 0.249 84 K C -1.401 175.248 176.600 0.081 0.000 1.004 84 K CA -0.450 55.882 56.287 0.075 0.000 0.968 84 K CB 1.080 33.608 32.500 0.047 0.000 1.214 84 K HN 0.448 nan 8.250 nan 0.000 0.476 85 E N 2.788 123.049 120.200 0.101 0.000 2.343 85 E HA 0.435 4.788 4.350 0.005 0.000 0.270 85 E C -2.760 173.877 176.600 0.061 0.000 0.895 85 E CA -2.243 54.191 56.400 0.057 0.000 0.767 85 E CB 2.160 31.834 29.700 -0.043 0.000 1.248 85 E HN 0.317 nan 8.360 nan 0.000 0.440 86 P HA 0.216 nan 4.420 nan 0.000 0.282 86 P C -0.760 176.309 177.300 -0.385 0.000 1.249 86 P CA -0.422 62.487 63.100 -0.319 0.000 0.806 86 P CB 0.813 32.343 31.700 -0.284 0.000 0.984 87 V N 3.818 123.416 119.914 -0.528 0.000 2.448 87 V HA 0.336 4.459 4.120 0.005 0.000 0.295 87 V C -0.475 175.370 176.094 -0.415 0.000 1.025 87 V CA -0.467 61.603 62.300 -0.383 0.000 0.859 87 V CB 0.542 32.175 31.823 -0.316 0.000 0.988 87 V HN 0.429 nan 8.190 nan 0.000 0.431 88 Y N 4.730 124.946 120.300 -0.140 0.000 2.432 88 Y HA 0.484 5.037 4.550 0.005 0.000 0.322 88 Y C -2.045 173.934 175.900 0.131 0.000 1.246 88 Y CA -2.531 55.554 58.100 -0.025 0.000 1.268 88 Y CB 0.867 39.292 38.460 -0.059 0.000 1.276 88 Y HN 0.435 nan 8.280 nan 0.000 0.499 89 P HA 0.081 nan 4.420 nan 0.000 0.269 89 P C -0.076 177.364 177.300 0.233 0.000 1.215 89 P CA 0.085 63.351 63.100 0.277 0.000 0.780 89 P CB 0.603 32.390 31.700 0.145 0.000 0.898 90 G N 1.994 110.923 108.800 0.214 0.000 2.537 90 G HA2 0.500 4.463 3.960 0.005 0.000 0.297 90 G HA3 0.500 4.463 3.960 0.005 0.000 0.297 90 G C -2.671 172.280 174.900 0.086 0.000 1.310 90 G CA -1.596 43.593 45.100 0.150 0.000 1.027 90 G HN 0.274 nan 8.290 nan 0.000 0.505 91 P HA 0.289 nan 4.420 nan 0.000 0.272 91 P C -0.316 177.022 177.300 0.064 0.000 1.230 91 P CA -0.078 63.065 63.100 0.071 0.000 0.788 91 P CB 0.907 32.645 31.700 0.063 0.000 0.949 92 A N 1.555 124.407 122.820 0.053 0.000 3.037 92 A HA 0.325 4.648 4.320 0.005 0.000 0.272 92 A C 0.702 178.328 177.584 0.070 0.000 1.723 92 A CA 0.004 52.049 52.037 0.013 0.000 1.413 92 A CB -1.508 17.465 19.000 -0.046 0.000 1.112 92 A HN 0.566 nan 8.150 nan 0.000 0.606 93 T N -1.506 113.097 114.554 0.081 0.000 2.824 93 T HA 0.427 4.780 4.350 0.005 0.000 0.277 93 T C -1.774 173.011 174.700 0.141 0.000 0.975 93 T CA -1.606 60.574 62.100 0.134 0.000 0.966 93 T CB 0.680 69.603 68.868 0.092 0.000 1.054 93 T HN 0.107 nan 8.240 nan 0.000 0.533 94 P HA -0.082 nan 4.420 nan 0.000 0.216 94 P C 1.430 178.776 177.300 0.076 0.000 1.150 94 P CA 1.142 64.324 63.100 0.136 0.000 0.843 94 P CB 0.076 31.717 31.700 -0.097 0.000 0.787 95 E N -0.830 119.391 120.200 0.036 0.000 2.051 95 E HA -0.206 4.147 4.350 0.005 0.000 0.192 95 E C 2.173 178.751 176.600 -0.036 0.000 0.991 95 E CA 0.883 57.285 56.400 0.004 0.000 0.799 95 E CB -0.309 29.392 29.700 0.003 0.000 0.748 95 E HN 0.264 nan 8.360 nan 0.000 0.449 96 Q N 0.420 120.196 119.800 -0.039 0.000 2.084 96 Q HA -0.103 4.241 4.340 0.005 0.000 0.202 96 Q C 2.384 178.284 176.000 -0.167 0.000 0.978 96 Q CA 0.957 56.703 55.803 -0.095 0.000 0.844 96 Q CB -0.247 28.468 28.738 -0.037 0.000 0.898 96 Q HN 0.362 nan 8.270 nan 0.000 0.426 97 L N 1.108 122.237 121.223 -0.156 0.000 2.191 97 L HA -0.166 4.177 4.340 0.005 0.000 0.212 97 L C 1.777 178.552 176.870 -0.157 0.000 1.103 97 L CA 0.604 55.249 54.840 -0.324 0.000 0.769 97 L CB -0.389 41.340 42.059 -0.551 0.000 0.908 97 L HN 0.199 nan 8.230 nan 0.000 0.438 98 N N 0.166 118.867 118.700 0.002 0.000 2.396 98 N HA -0.103 4.640 4.740 0.005 0.000 0.180 98 N C 1.846 177.325 175.510 -0.052 0.000 1.028 98 N CA 0.877 53.974 53.050 0.079 0.000 0.893 98 N CB -0.006 38.517 38.487 0.061 0.000 0.967 98 N HN 0.392 nan 8.380 nan 0.000 0.440 99 R N -0.278 120.083 120.500 -0.231 0.000 2.100 99 R HA 0.180 4.523 4.340 0.005 0.000 0.220 99 R C 1.052 177.071 176.300 -0.468 0.000 1.091 99 R CA 0.776 56.586 56.100 -0.484 0.000 0.986 99 R CB 0.291 30.057 30.300 -0.890 0.000 0.888 99 R HN 0.157 nan 8.270 nan 0.000 0.444 100 G N -0.743 107.857 108.800 -0.333 0.000 2.345 100 G HA2 0.017 3.980 3.960 0.005 0.000 0.285 100 G HA3 0.017 3.980 3.960 0.005 0.000 0.285 100 G C -1.298 173.454 174.900 -0.247 0.000 1.297 100 G CA -0.989 44.005 45.100 -0.177 0.000 0.875 100 G HN -0.074 nan 8.290 nan 0.000 0.506 101 V N 0.984 120.700 119.914 -0.331 0.000 2.694 101 V HA 0.437 4.561 4.120 0.005 0.000 0.306 101 V C 0.515 176.444 176.094 -0.275 0.000 1.054 101 V CA 0.789 62.782 62.300 -0.512 0.000 1.161 101 V CB 0.766 32.199 31.823 -0.649 0.000 0.916 101 V HN 0.887 nan 8.190 nan 0.000 0.490 102 S N 3.496 119.010 115.700 -0.309 0.000 2.588 102 S HA 0.646 5.120 4.470 0.005 0.000 0.275 102 S C -0.744 173.735 174.600 -0.202 0.000 1.130 102 S CA -0.648 57.453 58.200 -0.165 0.000 0.855 102 S CB 1.431 64.601 63.200 -0.050 0.000 1.116 102 S HN 0.387 nan 8.310 nan 0.000 0.472 103 F N 1.713 121.636 119.950 -0.044 0.000 2.572 103 F HA 0.221 4.752 4.527 0.006 0.000 0.370 103 F C 1.676 177.449 175.800 -0.045 0.000 1.103 103 F CA 0.212 58.184 58.000 -0.047 0.000 1.286 103 F CB 0.497 39.490 39.000 -0.011 0.000 1.105 103 F HN 0.834 nan 8.300 nan 0.000 0.583 104 A N 2.614 125.504 122.820 0.115 0.000 1.930 104 A HA -0.072 4.251 4.320 0.005 0.000 0.217 104 A C 0.751 178.385 177.584 0.084 0.000 1.175 104 A CA 1.040 53.114 52.037 0.062 0.000 0.627 104 A CB -0.411 18.610 19.000 0.035 0.000 0.815 104 A HN 0.777 nan 8.150 nan 0.000 0.443 105 E N -1.547 118.714 120.200 0.103 0.000 2.232 105 E HA 0.310 4.663 4.350 0.005 0.000 0.265 105 E C 0.526 177.161 176.600 0.059 0.000 1.001 105 E CA -0.403 56.038 56.400 0.070 0.000 0.870 105 E CB 1.094 30.823 29.700 0.049 0.000 1.175 105 E HN 0.297 nan 8.360 nan 0.000 0.407 106 E N 1.352 121.574 120.200 0.038 0.000 2.048 106 E HA -0.201 4.152 4.350 0.005 0.000 0.202 106 E C -0.102 176.495 176.600 -0.004 0.000 1.021 106 E CA 1.595 58.009 56.400 0.024 0.000 0.825 106 E CB 0.160 29.872 29.700 0.020 0.000 0.756 106 E HN 0.323 nan 8.360 nan 0.000 0.454 107 N N 1.373 120.061 118.700 -0.021 0.000 2.790 107 N HA 0.131 4.875 4.740 0.005 0.000 0.256 107 N C -1.401 174.061 175.510 -0.080 0.000 1.409 107 N CA -0.109 52.908 53.050 -0.056 0.000 0.799 107 N CB 1.173 39.638 38.487 -0.036 0.000 1.170 107 N HN 0.183 nan 8.380 nan 0.000 0.507 108 E N 0.555 120.666 120.200 -0.148 0.000 2.227 108 E HA 0.232 4.585 4.350 0.005 0.000 0.282 108 E C -0.417 176.050 176.600 -0.221 0.000 1.015 108 E CA -0.203 56.102 56.400 -0.158 0.000 0.823 108 E CB 1.842 31.455 29.700 -0.144 0.000 1.081 108 E HN 0.151 nan 8.360 nan 0.000 0.396 109 S N 2.197 117.834 115.700 -0.105 0.000 2.608 109 S HA 0.176 4.649 4.470 0.005 0.000 0.291 109 S C 0.467 175.064 174.600 -0.005 0.000 1.146 109 S CA -0.655 57.501 58.200 -0.073 0.000 1.043 109 S CB 0.916 64.096 63.200 -0.033 0.000 1.037 109 S HN 0.493 nan 8.310 nan 0.000 0.520 110 L N 2.787 124.030 121.223 0.033 0.000 2.610 110 L HA 0.214 4.557 4.340 0.005 0.000 0.232 110 L C 1.239 178.179 176.870 0.116 0.000 1.149 110 L CA 1.287 56.208 54.840 0.135 0.000 0.872 110 L CB -0.338 41.802 42.059 0.135 0.000 0.992 110 L HN 0.824 nan 8.230 nan 0.000 0.447 111 D N -2.668 117.773 120.400 0.067 0.000 2.395 111 D HA 0.012 4.656 4.640 0.005 0.000 0.213 111 D C -0.319 176.014 176.300 0.055 0.000 1.110 111 D CA -0.285 53.750 54.000 0.058 0.000 0.835 111 D CB -0.117 40.703 40.800 0.033 0.000 0.965 111 D HN 0.244 nan 8.370 nan 0.000 0.505 112 D N 1.284 121.721 120.400 0.061 0.000 2.341 112 D HA 0.059 4.702 4.640 0.005 0.000 0.245 112 D C 1.521 177.862 176.300 0.067 0.000 1.106 112 D CA -0.272 53.759 54.000 0.051 0.000 0.905 112 D CB 1.235 42.059 40.800 0.041 0.000 1.202 112 D HN -0.176 nan 8.370 nan 0.000 0.426 113 Q N 0.967 120.798 119.800 0.052 0.000 2.170 113 Q HA -0.132 4.211 4.340 0.005 0.000 0.203 113 Q C 0.130 176.167 176.000 0.063 0.000 0.976 113 Q CA 1.125 56.962 55.803 0.056 0.000 0.858 113 Q CB -0.246 28.515 28.738 0.039 0.000 0.907 113 Q HN 0.358 nan 8.270 nan 0.000 0.433 114 N N -0.111 118.618 118.700 0.047 0.000 2.540 114 N HA 0.294 5.037 4.740 0.005 0.000 0.275 114 N C -1.551 173.972 175.510 0.022 0.000 1.053 114 N CA -0.125 52.942 53.050 0.029 0.000 0.876 114 N CB 0.839 39.336 38.487 0.016 0.000 1.284 114 N HN -0.104 nan 8.380 nan 0.000 0.518 115 I N 1.669 122.241 120.570 0.003 0.000 2.385 115 I HA 0.332 4.505 4.170 0.005 0.000 0.294 115 I C -0.008 176.074 176.117 -0.059 0.000 0.988 115 I CA -0.459 60.844 61.300 0.005 0.000 1.265 115 I CB 1.512 39.514 38.000 0.005 0.000 1.388 115 I HN 0.412 nan 8.210 nan 0.000 0.480 116 S N 6.729 122.431 115.700 0.003 0.000 2.473 116 S HA 0.680 5.154 4.470 0.005 0.000 0.307 116 S C -0.484 174.082 174.600 -0.057 0.000 1.094 116 S CA -0.510 57.667 58.200 -0.037 0.000 1.070 116 S CB 1.486 64.688 63.200 0.003 0.000 1.019 116 S HN 0.332 nan 8.310 nan 0.000 0.480 117 I N 2.179 122.661 120.570 -0.146 0.000 2.533 117 I HA 0.673 4.846 4.170 0.005 0.000 0.290 117 I C -0.251 175.826 176.117 -0.066 0.000 1.056 117 I CA -0.696 60.475 61.300 -0.215 0.000 1.057 117 I CB 1.971 39.739 38.000 -0.386 0.000 1.240 117 I HN 0.689 nan 8.210 nan 0.000 0.423 118 A N 3.928 126.661 122.820 -0.145 0.000 2.384 118 A HA 1.012 5.335 4.320 0.005 0.000 0.312 118 A C -0.390 176.900 177.584 -0.489 0.000 1.113 118 A CA -0.587 51.352 52.037 -0.163 0.000 0.779 118 A CB 1.845 20.736 19.000 -0.182 0.000 1.307 118 A HN 0.862 nan 8.150 nan 0.000 0.436 119 G N -0.161 108.295 108.800 -0.573 0.000 2.698 119 G HA2 0.540 4.503 3.960 0.005 0.000 0.293 119 G HA3 0.540 4.503 3.960 0.005 0.000 0.293 119 G C -1.283 173.200 174.900 -0.696 0.000 1.437 119 G CA -0.720 43.791 45.100 -0.982 0.000 0.852 119 G HN 0.731 nan 8.290 nan 0.000 0.499 120 H N -0.301 118.318 119.070 -0.752 0.000 2.757 120 H HA 0.496 5.055 4.556 0.005 0.000 0.370 120 H C -0.078 174.885 175.328 -0.608 0.000 1.172 120 H CA 0.636 56.179 56.048 -0.841 0.000 1.426 120 H CB 1.775 30.844 29.762 -1.155 0.000 1.438 120 H HN 0.411 nan 8.280 nan 0.000 0.612 121 T N 3.999 118.342 114.554 -0.351 0.000 3.038 121 T HA 0.399 4.753 4.350 0.005 0.000 0.344 121 T C -1.115 173.692 174.700 0.179 0.000 1.054 121 T CA -0.509 61.559 62.100 -0.053 0.000 1.092 121 T CB -0.829 68.078 68.868 0.065 0.000 1.031 121 T HN 0.375 nan 8.240 nan 0.000 0.482 122 F N 5.380 125.431 119.950 0.169 0.000 2.382 122 F HA 0.422 4.954 4.527 0.008 0.000 0.361 122 F C 1.501 177.355 175.800 0.090 0.000 1.109 122 F CA -1.255 56.810 58.000 0.108 0.000 1.031 122 F CB 1.287 40.322 39.000 0.059 0.000 1.234 122 F HN 0.424 nan 8.300 nan 0.000 0.445 123 I N 1.503 122.227 120.570 0.257 0.000 2.423 123 I HA -0.274 3.899 4.170 0.005 0.000 0.254 123 I C 1.933 178.122 176.117 0.119 0.000 1.151 123 I CA 1.148 62.543 61.300 0.157 0.000 1.421 123 I CB -0.260 37.810 38.000 0.118 0.000 1.079 123 I HN 0.594 nan 8.210 nan 0.000 0.431 124 D N 1.405 121.868 120.400 0.106 0.000 2.336 124 D HA -0.077 4.566 4.640 0.005 0.000 0.229 124 D C 0.659 176.993 176.300 0.057 0.000 1.061 124 D CA 0.203 54.235 54.000 0.055 0.000 0.875 124 D CB 0.006 40.809 40.800 0.006 0.000 0.904 124 D HN 0.349 nan 8.370 nan 0.000 0.525 125 R N 1.088 121.655 120.500 0.112 0.000 2.629 125 R HA 0.307 4.650 4.340 0.005 0.000 0.277 125 R C -2.807 173.588 176.300 0.158 0.000 1.637 125 R CA -1.542 54.618 56.100 0.100 0.000 1.663 125 R CB 1.173 31.499 30.300 0.042 0.000 1.228 125 R HN 0.036 nan 8.270 nan 0.000 0.632 126 P HA -0.056 nan 4.420 nan 0.000 0.265 126 P C -0.018 177.355 177.300 0.122 0.000 1.187 126 P CA 0.289 63.453 63.100 0.106 0.000 0.766 126 P CB 0.417 32.161 31.700 0.073 0.000 0.820 127 N N -1.266 117.498 118.700 0.105 0.000 2.778 127 N HA -0.269 4.474 4.740 0.005 0.000 0.249 127 N C -0.327 175.256 175.510 0.122 0.000 1.069 127 N CA 0.938 54.043 53.050 0.091 0.000 0.831 127 N CB -1.892 36.639 38.487 0.073 0.000 1.142 127 N HN 0.541 nan 8.380 nan 0.000 0.573 128 Y N 2.258 122.570 120.300 0.020 0.000 2.336 128 Y HA 0.241 4.795 4.550 0.007 0.000 0.335 128 Y C 1.470 177.341 175.900 -0.049 0.000 1.046 128 Y CA 0.224 58.322 58.100 -0.003 0.000 1.198 128 Y CB 0.462 38.932 38.460 0.017 0.000 1.182 128 Y HN 0.150 nan 8.280 nan 0.000 0.502 129 Q N 2.993 122.403 119.800 -0.649 0.000 2.267 129 Q HA -0.395 3.948 4.340 0.005 0.000 0.429 129 Q C 0.389 176.259 176.000 -0.216 0.000 0.637 129 Q CA 2.467 57.872 55.803 -0.664 0.000 0.942 129 Q CB -1.253 26.835 28.738 -1.084 0.000 2.719 129 Q HN 0.888 nan 8.270 nan 0.000 0.927 130 F N 0.322 120.059 119.950 -0.355 0.000 2.668 130 F HA 0.116 4.652 4.527 0.016 0.000 0.297 130 F C 1.853 177.532 175.800 -0.201 0.000 1.124 130 F CA -0.213 57.615 58.000 -0.287 0.000 1.353 130 F CB 0.424 39.225 39.000 -0.332 0.000 0.992 130 F HN 0.362 nan 8.300 nan 0.000 0.524 131 T N -0.111 114.470 114.554 0.045 0.000 2.759 131 T HA -0.264 4.089 4.350 0.005 0.000 0.269 131 T C 1.528 176.258 174.700 0.050 0.000 1.042 131 T CA 1.502 63.645 62.100 0.072 0.000 1.140 131 T CB -0.257 68.690 68.868 0.132 0.000 0.864 131 T HN 0.153 nan 8.240 nan 0.000 0.455 132 N N 0.423 119.136 118.700 0.021 0.000 2.251 132 N HA 0.136 4.880 4.740 0.005 0.000 0.217 132 N C 1.100 176.565 175.510 -0.076 0.000 1.124 132 N CA -0.141 52.907 53.050 -0.002 0.000 0.843 132 N CB -0.246 38.248 38.487 0.012 0.000 1.024 132 N HN 0.093 nan 8.380 nan 0.000 0.501 133 L N 1.174 122.288 121.223 -0.181 0.000 2.187 133 L HA -0.127 4.216 4.340 0.005 0.000 0.213 133 L C 1.881 178.574 176.870 -0.295 0.000 1.100 133 L CA 1.684 56.258 54.840 -0.444 0.000 0.765 133 L CB -0.404 41.099 42.059 -0.928 0.000 0.904 133 L HN 0.270 nan 8.230 nan 0.000 0.437 134 K N -1.015 119.370 120.400 -0.026 0.000 2.280 134 K HA -0.061 4.262 4.320 0.005 0.000 0.202 134 K C 1.779 178.439 176.600 0.100 0.000 1.047 134 K CA 1.184 57.581 56.287 0.185 0.000 0.942 134 K CB -0.633 31.968 32.500 0.168 0.000 0.739 134 K HN 0.307 nan 8.250 nan 0.000 0.457 135 A N 1.760 124.596 122.820 0.026 0.000 2.121 135 A HA 0.147 4.470 4.320 0.005 0.000 0.218 135 A C 1.348 178.942 177.584 0.017 0.000 1.154 135 A CA 0.732 52.780 52.037 0.020 0.000 0.679 135 A CB -0.414 18.589 19.000 0.004 0.000 0.795 135 A HN 0.472 nan 8.150 nan 0.000 0.458 136 A N 0.673 123.496 122.820 0.004 0.000 2.462 136 A HA 0.477 4.800 4.320 0.005 0.000 0.243 136 A C 0.479 178.095 177.584 0.053 0.000 1.076 136 A CA 0.013 52.054 52.037 0.007 0.000 0.773 136 A CB 0.089 19.064 19.000 -0.042 0.000 1.010 136 A HN 0.622 nan 8.150 nan 0.000 0.493 137 K N 1.574 121.995 120.400 0.034 0.000 2.331 137 K HA 0.549 4.872 4.320 0.005 0.000 0.238 137 K C -0.437 176.177 176.600 0.024 0.000 1.058 137 K CA -1.049 55.257 56.287 0.033 0.000 0.871 137 K CB 1.074 33.587 32.500 0.022 0.000 1.292 137 K HN 0.497 nan 8.250 nan 0.000 0.470 138 K N -0.122 120.287 120.400 0.016 0.000 2.484 138 K HA 0.040 4.363 4.320 0.005 0.000 0.280 138 K C 0.542 177.146 176.600 0.007 0.000 1.013 138 K CA 1.548 57.840 56.287 0.008 0.000 1.029 138 K CB -0.219 32.282 32.500 0.001 0.000 0.902 138 K HN 0.872 nan 8.250 nan 0.000 0.481 139 G N 2.161 110.963 108.800 0.004 0.000 2.234 139 G HA2 -0.253 3.711 3.960 0.005 0.000 0.235 139 G HA3 -0.253 3.711 3.960 0.005 0.000 0.235 139 G C -0.056 174.844 174.900 -0.001 0.000 0.997 139 G CA 0.145 45.246 45.100 0.002 0.000 0.623 139 G HN 0.639 nan 8.290 nan 0.000 0.514 140 S N 2.501 118.201 115.700 0.001 0.000 2.552 140 S HA 0.509 4.982 4.470 0.005 0.000 0.289 140 S C 0.873 175.455 174.600 -0.030 0.000 1.304 140 S CA 0.159 58.358 58.200 -0.002 0.000 1.063 140 S CB 0.519 63.717 63.200 -0.003 0.000 0.848 140 S HN 0.334 nan 8.310 nan 0.000 0.499 141 M N 2.914 122.494 119.600 -0.034 0.000 2.250 141 M HA 0.390 4.873 4.480 0.005 0.000 0.344 141 M C -0.373 175.794 176.300 -0.222 0.000 1.150 141 M CA -0.319 54.880 55.300 -0.168 0.000 1.147 141 M CB 0.756 33.238 32.600 -0.197 0.000 1.498 141 M HN 0.279 nan 8.290 nan 0.000 0.461 142 V N 3.605 123.304 119.914 -0.358 0.000 2.588 142 V HA 0.445 4.568 4.120 0.005 0.000 0.304 142 V C -1.374 174.545 176.094 -0.291 0.000 1.042 142 V CA -0.719 61.462 62.300 -0.198 0.000 0.877 142 V CB 1.861 33.624 31.823 -0.100 0.000 0.996 142 V HN 0.692 nan 8.190 nan 0.000 0.425 143 Y N 4.481 124.881 120.300 0.166 0.000 2.364 143 Y HA 0.716 5.274 4.550 0.014 0.000 0.340 143 Y C -0.586 175.501 175.900 0.311 0.000 0.975 143 Y CA -0.871 57.357 58.100 0.214 0.000 1.089 143 Y CB 1.938 40.472 38.460 0.123 0.000 1.192 143 Y HN 0.595 nan 8.280 nan 0.000 0.454 144 F N 3.730 123.852 119.950 0.286 0.000 2.540 144 F HA 0.664 5.191 4.527 0.000 0.000 0.317 144 F C -1.160 174.766 175.800 0.210 0.000 1.104 144 F CA -1.542 56.591 58.000 0.222 0.000 0.913 144 F CB 1.690 40.831 39.000 0.235 0.000 1.170 144 F HN 0.442 nan 8.300 nan 0.000 0.450 145 K N 5.074 125.292 120.400 -0.305 0.000 2.443 145 K HA 0.760 5.083 4.320 0.005 0.000 0.252 145 K C -2.279 174.044 176.600 -0.461 0.000 0.933 145 K CA -0.668 55.452 56.287 -0.279 0.000 0.792 145 K CB 2.011 34.496 32.500 -0.024 0.000 1.185 145 K HN 0.497 nan 8.250 nan 0.000 0.425 146 V N 4.060 123.760 119.914 -0.357 0.000 2.524 146 V HA 0.531 4.654 4.120 0.005 0.000 0.297 146 V C 0.673 176.710 176.094 -0.095 0.000 1.035 146 V CA 0.110 62.267 62.300 -0.238 0.000 0.867 146 V CB 0.653 32.333 31.823 -0.238 0.000 1.004 146 V HN 1.161 nan 8.190 nan 0.000 0.426 147 G N 5.197 113.974 108.800 -0.037 0.000 2.561 147 G HA2 -0.321 3.642 3.960 0.005 0.000 0.289 147 G HA3 -0.321 3.642 3.960 0.005 0.000 0.289 147 G C 0.676 175.566 174.900 -0.018 0.000 1.169 147 G CA 0.685 45.775 45.100 -0.016 0.000 0.980 147 G HN 1.097 nan 8.290 nan 0.000 0.550 148 N N 1.749 120.436 118.700 -0.021 0.000 2.236 148 N HA 0.101 4.844 4.740 0.005 0.000 0.196 148 N C 0.521 176.018 175.510 -0.022 0.000 1.114 148 N CA 1.041 54.079 53.050 -0.020 0.000 0.859 148 N CB 0.690 39.168 38.487 -0.015 0.000 0.982 148 N HN 0.849 nan 8.380 nan 0.000 0.493 149 E N 1.341 121.524 120.200 -0.029 0.000 2.175 149 E HA 0.208 4.561 4.350 0.005 0.000 0.278 149 E C -0.749 175.833 176.600 -0.031 0.000 0.969 149 E CA -0.531 55.855 56.400 -0.023 0.000 0.796 149 E CB 1.052 30.743 29.700 -0.014 0.000 1.104 149 E HN 0.263 nan 8.360 nan 0.000 0.395 150 T N 2.116 116.670 114.554 0.000 0.000 2.888 150 T HA 0.651 5.004 4.350 0.005 0.000 0.284 150 T C -0.134 174.604 174.700 0.064 0.000 1.017 150 T CA -0.934 61.186 62.100 0.033 0.000 1.022 150 T CB 1.493 70.392 68.868 0.051 0.000 1.013 150 T HN 0.452 nan 8.240 nan 0.000 0.465 151 R N 0.919 121.498 120.500 0.132 0.000 2.808 151 R HA 0.670 5.013 4.340 0.005 0.000 0.272 151 R C -1.024 175.319 176.300 0.071 0.000 0.995 151 R CA -1.191 54.955 56.100 0.077 0.000 0.917 151 R CB 2.479 32.887 30.300 0.180 0.000 1.217 151 R HN 0.892 nan 8.270 nan 0.000 0.471 152 K N 0.834 121.089 120.400 -0.242 0.000 2.498 152 K HA 0.536 4.859 4.320 0.005 0.000 0.254 152 K C -1.589 174.695 176.600 -0.527 0.000 0.933 152 K CA -0.872 55.266 56.287 -0.247 0.000 0.806 152 K CB 1.841 34.235 32.500 -0.176 0.000 1.301 152 K HN 0.397 nan 8.250 nan 0.000 0.432 153 Y N 0.009 120.196 120.300 -0.188 0.000 2.581 153 Y HA 0.443 4.987 4.550 -0.010 0.000 0.345 153 Y C -0.725 175.075 175.900 -0.167 0.000 1.036 153 Y CA -1.106 56.914 58.100 -0.133 0.000 1.042 153 Y CB 2.329 40.730 38.460 -0.098 0.000 1.289 153 Y HN 0.607 nan 8.280 nan 0.000 0.471 154 K N 2.168 122.598 120.400 0.050 0.000 2.323 154 K HA 0.537 4.860 4.320 0.005 0.000 0.259 154 K C -0.869 175.739 176.600 0.013 0.000 0.947 154 K CA -0.898 55.386 56.287 -0.004 0.000 0.819 154 K CB 1.184 33.675 32.500 -0.014 0.000 1.109 154 K HN 0.758 nan 8.250 nan 0.000 0.429 155 M N 3.573 123.171 119.600 -0.004 0.000 2.251 155 M HA -0.009 4.475 4.480 0.005 0.000 0.343 155 M C 0.131 176.436 176.300 0.008 0.000 1.245 155 M CA 0.717 56.020 55.300 0.005 0.000 1.061 155 M CB 0.736 33.343 32.600 0.012 0.000 1.723 155 M HN 0.798 nan 8.290 nan 0.000 0.449 156 T N 0.556 115.113 114.554 0.005 0.000 2.867 156 T HA 0.377 4.730 4.350 0.005 0.000 0.286 156 T C 0.983 175.675 174.700 -0.013 0.000 1.022 156 T CA -0.420 61.677 62.100 -0.004 0.000 0.933 156 T CB 0.592 69.455 68.868 -0.010 0.000 1.280 156 T HN 0.582 nan 8.240 nan 0.000 0.566 157 S N -0.410 115.276 115.700 -0.023 0.000 2.489 157 S HA 0.197 4.670 4.470 0.005 0.000 0.228 157 S C 0.936 175.497 174.600 -0.065 0.000 0.995 157 S CA 0.021 58.200 58.200 -0.034 0.000 0.934 157 S CB -0.654 62.528 63.200 -0.030 0.000 0.771 157 S HN 0.549 nan 8.310 nan 0.000 0.522 158 I N 3.477 124.005 120.570 -0.071 0.000 2.455 158 I HA 0.088 4.261 4.170 0.005 0.000 0.303 158 I C 0.174 176.173 176.117 -0.197 0.000 1.180 158 I CA 0.405 61.636 61.300 -0.114 0.000 1.469 158 I CB -0.333 37.616 38.000 -0.085 0.000 1.480 158 I HN -0.010 nan 8.210 nan 0.000 0.669 159 R N 3.899 124.217 120.500 -0.304 0.000 2.621 159 R HA 0.276 4.620 4.340 0.005 0.000 0.284 159 R C -0.516 175.287 176.300 -0.829 0.000 0.998 159 R CA -1.071 54.633 56.100 -0.660 0.000 0.895 159 R CB 1.674 31.801 30.300 -0.288 0.000 1.195 159 R HN 0.397 nan 8.270 nan 0.000 0.450 160 D N 0.846 120.300 120.400 -1.578 0.000 2.697 160 D HA -0.149 4.494 4.640 0.005 0.000 0.238 160 D C -0.902 175.171 176.300 -0.379 0.000 1.152 160 D CA 0.959 54.485 54.000 -0.789 0.000 0.666 160 D CB -0.319 40.265 40.800 -0.360 0.000 1.037 160 D HN 0.313 nan 8.370 nan 0.000 0.423 161 V N -1.874 117.833 119.914 -0.346 0.000 2.680 161 V HA 0.591 4.714 4.120 0.005 0.000 0.309 161 V C 0.422 176.450 176.094 -0.109 0.000 1.052 161 V CA -1.161 61.032 62.300 -0.179 0.000 0.908 161 V CB 2.021 33.748 31.823 -0.161 0.000 1.001 161 V HN 0.098 nan 8.190 nan 0.000 0.431 162 K N 4.129 124.494 120.400 -0.057 0.000 2.401 162 K HA 0.264 4.587 4.320 0.005 0.000 0.278 162 K C -1.860 174.730 176.600 -0.017 0.000 1.018 162 K CA -1.090 55.186 56.287 -0.019 0.000 0.981 162 K CB 1.015 33.513 32.500 -0.002 0.000 0.933 162 K HN 0.499 nan 8.250 nan 0.000 0.477 163 P HA -0.201 nan 4.420 nan 0.000 0.216 163 P C 0.982 178.284 177.300 0.005 0.000 1.150 163 P CA 1.324 64.427 63.100 0.005 0.000 0.843 163 P CB 0.055 31.770 31.700 0.025 0.000 0.787 164 T N -4.914 109.645 114.554 0.010 0.000 3.163 164 T HA -0.047 4.307 4.350 0.005 0.000 0.260 164 T C 0.798 175.498 174.700 -0.000 0.000 1.156 164 T CA 0.898 63.003 62.100 0.008 0.000 1.072 164 T CB -0.816 68.060 68.868 0.013 0.000 0.937 164 T HN 0.034 nan 8.240 nan 0.000 0.528 165 D N 0.873 121.268 120.400 -0.008 0.000 2.349 165 D HA 0.297 4.941 4.640 0.005 0.000 0.214 165 D C 0.618 176.907 176.300 -0.019 0.000 1.063 165 D CA 0.088 54.079 54.000 -0.015 0.000 0.847 165 D CB 0.808 41.594 40.800 -0.024 0.000 0.933 165 D HN 0.568 nan 8.370 nan 0.000 0.513 178 Q N 0.967 120.873 119.800 0.177 0.000 2.565 178 Q HA 0.747 5.091 4.340 0.005 0.000 0.294 178 Q C -1.785 174.216 176.000 0.000 0.000 1.005 178 Q CA -1.226 54.671 55.803 0.156 0.000 0.771 178 Q CB 2.142 30.916 28.738 0.059 0.000 1.486 178 Q HN 0.362 nan 8.270 nan 0.000 0.422 179 L N 0.671 121.757 121.223 -0.227 0.000 2.376 179 L HA 0.588 4.932 4.340 0.005 0.000 0.275 179 L C -1.432 175.274 176.870 -0.273 0.000 0.987 179 L CA 0.129 54.687 54.840 -0.470 0.000 0.828 179 L CB 2.440 43.838 42.059 -1.102 0.000 1.249 179 L HN 0.816 nan 8.230 nan 0.000 0.409 180 T N 6.131 120.567 114.554 -0.196 0.000 2.756 180 T HA 0.561 4.914 4.350 0.005 0.000 0.290 180 T C -0.615 174.011 174.700 -0.123 0.000 0.985 180 T CA -0.293 61.739 62.100 -0.114 0.000 0.955 180 T CB 0.791 69.624 68.868 -0.057 0.000 0.930 180 T HN 0.264 nan 8.240 nan 0.000 0.451 181 L N 4.361 125.520 121.223 -0.107 0.000 2.289 181 L HA 0.585 4.929 4.340 0.005 0.000 0.285 181 L C -0.463 176.419 176.870 0.020 0.000 1.049 181 L CA -0.571 54.188 54.840 -0.135 0.000 0.804 181 L CB 0.945 42.749 42.059 -0.425 0.000 1.195 181 L HN 0.550 nan 8.230 nan 0.000 0.428 182 I N 1.942 122.553 120.570 0.069 0.000 2.433 182 I HA 0.473 4.646 4.170 0.005 0.000 0.292 182 I C 0.277 176.470 176.117 0.127 0.000 1.001 182 I CA -0.354 61.004 61.300 0.097 0.000 1.119 182 I CB 2.031 40.052 38.000 0.034 0.000 1.289 182 I HN 0.645 nan 8.210 nan 0.000 0.438 183 T N 2.596 117.233 114.554 0.138 0.000 2.902 183 T HA 0.933 5.286 4.350 0.005 0.000 0.283 183 T C -0.415 174.272 174.700 -0.021 0.000 1.009 183 T CA -0.771 61.382 62.100 0.088 0.000 1.051 183 T CB 1.745 70.705 68.868 0.154 0.000 0.999 183 T HN 0.755 nan 8.240 nan 0.000 0.474 184 A N 2.005 124.714 122.820 -0.186 0.000 2.393 184 A HA 0.795 5.118 4.320 0.005 0.000 0.306 184 A C -1.045 176.478 177.584 -0.102 0.000 1.050 184 A CA -0.641 51.221 52.037 -0.292 0.000 0.724 184 A CB 1.691 20.074 19.000 -1.028 0.000 1.248 184 A HN 0.937 nan 8.150 nan 0.000 0.424 185 D N 0.541 121.152 120.400 0.352 0.000 2.622 185 D HA 0.474 5.117 4.640 0.005 0.000 0.255 185 D C -1.556 175.176 176.300 0.721 0.000 1.246 185 D CA 0.238 54.618 54.000 0.634 0.000 0.795 185 D CB 1.315 42.372 40.800 0.430 0.000 1.369 185 D HN 0.589 nan 8.370 nan 0.000 0.425 186 D N 0.656 121.396 120.400 0.567 0.000 2.990 186 D HA -0.242 4.401 4.640 0.005 0.000 0.245 186 D C -1.167 175.287 176.300 0.257 0.000 1.120 186 D CA 0.486 54.679 54.000 0.323 0.000 0.838 186 D CB -1.404 39.528 40.800 0.220 0.000 1.000 186 D HN 0.266 nan 8.370 nan 0.000 0.420 187 Y N 1.626 121.895 120.300 -0.051 0.000 2.526 187 Y HA 0.143 4.696 4.550 0.005 0.000 0.330 187 Y C 0.647 176.365 175.900 -0.304 0.000 1.156 187 Y CA -0.277 57.498 58.100 -0.543 0.000 1.419 187 Y CB 0.484 38.411 38.460 -0.888 0.000 1.250 187 Y HN 0.270 nan 8.280 nan 0.000 0.540 188 N N 5.230 123.404 118.700 -0.876 0.000 2.609 188 N HA 0.102 4.845 4.740 0.005 0.000 0.234 188 N C 0.339 175.287 175.510 -0.936 0.000 1.001 188 N CA -0.271 52.396 53.050 -0.638 0.000 0.926 188 N CB 0.504 38.770 38.487 -0.368 0.000 1.130 188 N HN 0.809 nan 8.380 nan 0.000 0.510 189 E N 1.916 121.677 120.200 -0.732 0.000 2.171 189 E HA -0.296 4.057 4.350 0.005 0.000 0.197 189 E C 1.496 177.925 176.600 -0.286 0.000 0.997 189 E CA 1.054 57.171 56.400 -0.471 0.000 0.810 189 E CB 0.169 29.789 29.700 -0.134 0.000 0.738 189 E HN 0.597 nan 8.360 nan 0.000 0.467 190 K N 0.546 120.804 120.400 -0.237 0.000 2.009 190 K HA -0.150 4.173 4.320 0.005 0.000 0.210 190 K C 2.138 178.653 176.600 -0.142 0.000 1.049 190 K CA 1.989 58.187 56.287 -0.148 0.000 0.929 190 K CB -0.011 32.418 32.500 -0.119 0.000 0.714 190 K HN 0.207 nan 8.250 nan 0.000 0.440 191 T N -4.096 110.346 114.554 -0.187 0.000 3.022 191 T HA 0.241 4.594 4.350 0.005 0.000 0.250 191 T C 1.219 175.827 174.700 -0.154 0.000 1.060 191 T CA 0.396 62.413 62.100 -0.137 0.000 1.013 191 T CB 0.646 69.447 68.868 -0.111 0.000 0.982 191 T HN 0.412 nan 8.240 nan 0.000 0.508 192 G N 1.448 110.066 108.800 -0.304 0.000 2.148 192 G HA2 -0.230 3.733 3.960 0.005 0.000 0.254 192 G HA3 -0.230 3.733 3.960 0.005 0.000 0.254 192 G C 0.171 174.949 174.900 -0.203 0.000 0.981 192 G CA 0.249 45.200 45.100 -0.247 0.000 0.670 192 G HN 1.445 nan 8.290 nan 0.000 0.528 193 V N -3.549 116.191 119.914 -0.289 0.000 2.863 193 V HA 0.841 4.965 4.120 0.005 0.000 0.307 193 V C 0.320 176.292 176.094 -0.205 0.000 1.061 193 V CA -1.810 60.422 62.300 -0.113 0.000 1.024 193 V CB 1.124 32.929 31.823 -0.029 0.000 1.049 193 V HN 0.274 nan 8.190 nan 0.000 0.471 194 W N 1.938 123.321 121.300 0.138 0.000 2.316 194 W HA 0.535 5.201 4.660 0.009 0.000 0.308 194 W C 1.318 177.902 176.519 0.107 0.000 1.106 194 W CA -0.300 57.157 57.345 0.186 0.000 1.262 194 W CB 1.080 30.674 29.460 0.223 0.000 1.233 194 W HN 0.683 nan 8.180 nan 0.000 0.447 195 E N 2.272 122.611 120.200 0.232 0.000 2.058 195 E HA -0.166 4.187 4.350 0.005 0.000 0.194 195 E C 0.086 176.799 176.600 0.189 0.000 0.997 195 E CA 1.331 57.822 56.400 0.153 0.000 0.801 195 E CB 0.023 29.781 29.700 0.097 0.000 0.746 195 E HN 0.407 nan 8.360 nan 0.000 0.450 196 K N 1.428 121.981 120.400 0.255 0.000 2.299 196 K HA 0.328 4.651 4.320 0.005 0.000 0.268 196 K C -0.151 176.581 176.600 0.220 0.000 1.075 196 K CA -0.088 56.325 56.287 0.211 0.000 0.936 196 K CB 1.198 33.821 32.500 0.205 0.000 1.228 196 K HN -0.103 nan 8.250 nan 0.000 0.454 197 R N 2.351 122.951 120.500 0.166 0.000 2.561 197 R HA 0.400 4.743 4.340 0.005 0.000 0.297 197 R C -0.561 175.795 176.300 0.093 0.000 0.969 197 R CA -1.017 55.164 56.100 0.135 0.000 0.879 197 R CB 1.623 32.006 30.300 0.138 0.000 1.178 197 R HN 0.211 nan 8.270 nan 0.000 0.445 198 K N 3.337 123.795 120.400 0.097 0.000 2.426 198 K HA 0.528 4.851 4.320 0.005 0.000 0.251 198 K C -0.419 176.229 176.600 0.080 0.000 0.941 198 K CA -0.728 55.590 56.287 0.053 0.000 0.808 198 K CB 2.479 35.018 32.500 0.066 0.000 1.265 198 K HN 0.641 nan 8.250 nan 0.000 0.432 199 I N -1.786 118.755 120.570 -0.048 0.000 2.603 199 I HA 0.655 4.828 4.170 0.005 0.000 0.300 199 I C -1.161 174.855 176.117 -0.168 0.000 1.017 199 I CA -0.929 60.377 61.300 0.011 0.000 1.098 199 I CB 1.358 39.349 38.000 -0.015 0.000 1.279 199 I HN 0.215 nan 8.210 nan 0.000 0.437 200 F N 4.140 124.020 119.950 -0.117 0.000 2.518 200 F HA 0.609 5.132 4.527 -0.005 0.000 0.323 200 F C -0.338 175.379 175.800 -0.138 0.000 1.129 200 F CA -0.854 57.066 58.000 -0.135 0.000 0.920 200 F CB 2.165 41.048 39.000 -0.195 0.000 1.160 200 F HN 0.158 nan 8.300 nan 0.000 0.440 201 V N 3.047 122.972 119.914 0.018 0.000 2.459 201 V HA 0.865 4.989 4.120 0.005 0.000 0.295 201 V C -0.240 175.846 176.094 -0.014 0.000 1.029 201 V CA -0.758 61.531 62.300 -0.018 0.000 0.874 201 V CB 1.391 33.197 31.823 -0.028 0.000 0.985 201 V HN 0.880 nan 8.190 nan 0.000 0.438 202 A N 3.180 125.978 122.820 -0.036 0.000 2.371 202 A HA 0.869 5.192 4.320 0.005 0.000 0.311 202 A C -0.009 177.628 177.584 0.088 0.000 1.068 202 A CA -0.560 51.481 52.037 0.006 0.000 0.744 202 A CB 1.643 20.626 19.000 -0.029 0.000 1.239 202 A HN 0.874 nan 8.150 nan 0.000 0.435 203 T N -0.341 114.283 114.554 0.117 0.000 2.829 203 T HA 0.542 4.895 4.350 0.005 0.000 0.282 203 T C -0.028 174.760 174.700 0.148 0.000 0.990 203 T CA -0.615 61.568 62.100 0.139 0.000 1.028 203 T CB 1.246 70.149 68.868 0.058 0.000 0.951 203 T HN 0.758 nan 8.240 nan 0.000 0.460 204 E N 1.776 122.043 120.200 0.111 0.000 2.452 204 E HA 0.267 4.620 4.350 0.005 0.000 0.261 204 E C -1.002 175.507 176.600 -0.151 0.000 0.987 204 E CA -0.461 55.815 56.400 -0.206 0.000 0.926 204 E CB 0.494 30.035 29.700 -0.265 0.000 0.934 204 E HN 0.506 nan 8.360 nan 0.000 0.452 205 V N 6.139 125.927 119.914 -0.209 0.000 2.495 205 V HA 0.277 4.400 4.120 0.005 0.000 0.298 205 V C 0.125 176.148 176.094 -0.118 0.000 1.031 205 V CA -0.538 61.688 62.300 -0.122 0.000 0.871 205 V CB 1.275 33.039 31.823 -0.098 0.000 0.988 205 V HN 0.995 nan 8.190 nan 0.000 0.432 206 K N 0.000 120.356 120.400 -0.074 0.000 2.780 206 K HA 0.000 4.323 4.320 0.005 0.000 0.191 206 K CA 0.000 56.254 56.287 -0.055 0.000 0.838 206 K CB 0.000 32.477 32.500 -0.038 0.000 1.064 206 K HN 0.000 nan 8.250 nan 0.000 0.543