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 1jym_1_C DATA FIRST_RESID 64 DATA SEQUENCE EIKIVKYPDP ILRRRSEVTN FDDNLKRVVR KXFDIXYESK GIGLSAPQVN DATA SEQUENCE ISKRIIVWNA LYEKRKEENE RIFINPSIVE QSLVKLKLIE GCLSFGIEGK DATA SEQUENCE VERPSIVSIS YYDINGYKHL KILKGIHSRI FQHEFDHLNG TLFIDKXTQV DATA SEQUENCE DKKKVRPKLN ELIRDYKA 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 64 E HA 0.000 nan 4.350 nan 0.000 0.291 64 E C 0.000 176.596 176.600 -0.007 0.000 1.382 64 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 64 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 65 I N 1.397 121.966 120.570 -0.003 0.000 2.716 65 I HA 0.039 4.209 4.170 -0.000 0.000 0.222 65 I C 0.857 176.970 176.117 -0.006 0.000 1.055 65 I CA 0.527 61.827 61.300 -0.000 0.000 1.397 65 I CB -0.350 37.654 38.000 0.007 0.000 1.230 65 I HN 0.463 nan 8.210 nan 0.000 0.412 66 K N 2.086 122.484 120.400 -0.004 0.000 2.472 66 K HA 0.067 4.387 4.320 -0.000 0.000 0.280 66 K C -0.269 176.324 176.600 -0.013 0.000 1.028 66 K CA 0.025 56.309 56.287 -0.005 0.000 1.045 66 K CB 0.197 32.697 32.500 -0.001 0.000 0.902 66 K HN 0.202 nan 8.250 nan 0.000 0.478 67 I N 4.978 125.537 120.570 -0.018 0.000 2.741 67 I HA -0.105 4.065 4.170 -0.000 0.000 0.288 67 I C 0.641 176.745 176.117 -0.021 0.000 1.192 67 I CA -0.229 61.053 61.300 -0.030 0.000 1.426 67 I CB 0.157 38.137 38.000 -0.034 0.000 1.367 67 I HN 0.322 nan 8.210 nan 0.000 0.563 68 V N 4.061 123.961 119.914 -0.023 0.000 2.775 68 V HA 0.371 4.491 4.120 -0.000 0.000 0.299 68 V C 0.155 176.230 176.094 -0.031 0.000 1.062 68 V CA -0.698 61.595 62.300 -0.012 0.000 1.063 68 V CB 1.063 32.884 31.823 -0.004 0.000 0.994 68 V HN 0.569 nan 8.190 nan 0.000 0.483 69 K N 1.498 121.877 120.400 -0.035 0.000 2.177 69 K HA 0.377 4.697 4.320 -0.000 0.000 0.238 69 K C 0.602 177.104 176.600 -0.164 0.000 1.015 69 K CA -0.207 56.023 56.287 -0.095 0.000 0.922 69 K CB 0.352 32.827 32.500 -0.043 0.000 1.127 69 K HN 0.758 nan 8.250 nan 0.000 0.469 70 Y N 1.837 121.861 120.300 -0.460 0.000 2.002 70 Y HA -0.215 4.335 4.550 -0.000 0.000 0.268 70 Y C -0.946 174.767 175.900 -0.313 0.000 1.177 70 Y CA 1.817 59.599 58.100 -0.530 0.000 1.111 70 Y CB -0.641 37.359 38.460 -0.767 0.000 0.952 70 Y HN 0.494 nan 8.280 nan 0.000 0.491 71 P HA -0.001 nan 4.420 nan 0.000 0.249 71 P C -0.703 176.038 177.300 -0.932 0.000 1.241 71 P CA 0.616 63.017 63.100 -1.164 0.000 0.781 71 P CB -0.101 30.914 31.700 -1.141 0.000 1.088 72 D N 1.054 121.088 120.400 -0.610 0.000 2.371 72 D HA 0.029 4.669 4.640 -0.000 0.000 0.256 72 D C -1.392 174.796 176.300 -0.187 0.000 1.193 72 D CA -1.521 52.302 54.000 -0.294 0.000 0.881 72 D CB 1.377 42.152 40.800 -0.041 0.000 1.143 72 D HN 0.016 nan 8.370 nan 0.000 0.473 73 P HA -0.078 nan 4.420 nan 0.000 0.222 73 P C 1.601 178.877 177.300 -0.040 0.000 1.147 73 P CA 0.370 63.422 63.100 -0.080 0.000 0.790 73 P CB 0.245 31.923 31.700 -0.037 0.000 0.780 74 I N -1.171 119.387 120.570 -0.019 0.000 2.423 74 I HA -0.203 3.967 4.170 -0.000 0.000 0.254 74 I C 1.378 177.495 176.117 0.001 0.000 1.151 74 I CA 1.194 62.491 61.300 -0.006 0.000 1.421 74 I CB -0.224 37.778 38.000 0.003 0.000 1.079 74 I HN -0.176 nan 8.210 nan 0.000 0.431 75 L N 0.778 122.004 121.223 0.004 0.000 2.675 75 L HA 0.021 4.361 4.340 -0.000 0.000 0.238 75 L C 1.536 178.430 176.870 0.039 0.000 1.155 75 L CA 1.094 55.963 54.840 0.049 0.000 0.881 75 L CB -0.949 41.152 42.059 0.069 0.000 1.008 75 L HN 0.209 nan 8.230 nan 0.000 0.443 76 R N -1.148 119.354 120.500 0.003 0.000 2.531 76 R HA 0.287 4.627 4.340 -0.000 0.000 0.316 76 R C 0.126 176.416 176.300 -0.018 0.000 0.955 76 R CA -0.041 56.054 56.100 -0.008 0.000 1.120 76 R CB 0.522 30.810 30.300 -0.020 0.000 1.361 76 R HN 0.250 nan 8.270 nan 0.000 0.534 77 R N 0.829 121.321 120.500 -0.015 0.000 2.486 77 R HA 0.364 4.704 4.340 -0.000 0.000 0.286 77 R C 0.191 176.476 176.300 -0.026 0.000 0.999 77 R CA -0.763 55.325 56.100 -0.019 0.000 0.993 77 R CB 1.617 31.909 30.300 -0.014 0.000 1.084 77 R HN -0.250 nan 8.270 nan 0.000 0.487 78 R N 1.426 121.907 120.500 -0.032 0.000 2.316 78 R HA 0.107 4.447 4.340 -0.000 0.000 0.314 78 R C -0.481 175.797 176.300 -0.036 0.000 1.069 78 R CA 0.118 56.191 56.100 -0.044 0.000 0.959 78 R CB 0.825 31.099 30.300 -0.043 0.000 0.987 78 R HN 0.593 nan 8.270 nan 0.000 0.446 79 S N 2.627 118.301 115.700 -0.043 0.000 2.579 79 S HA 0.067 4.537 4.470 -0.000 0.000 0.275 79 S C -0.094 174.490 174.600 -0.026 0.000 1.345 79 S CA -0.265 57.916 58.200 -0.030 0.000 1.031 79 S CB 0.880 64.062 63.200 -0.030 0.000 0.892 79 S HN 0.467 nan 8.310 nan 0.000 0.529 80 E N 1.101 121.288 120.200 -0.021 0.000 2.204 80 E HA 0.298 4.648 4.350 -0.000 0.000 0.276 80 E C -0.579 176.003 176.600 -0.029 0.000 0.974 80 E CA -0.648 55.737 56.400 -0.024 0.000 0.815 80 E CB 1.450 31.135 29.700 -0.025 0.000 1.119 80 E HN 0.317 nan 8.360 nan 0.000 0.393 81 V N 2.651 122.543 119.914 -0.036 0.000 2.814 81 V HA -0.081 4.039 4.120 -0.000 0.000 0.307 81 V C 0.576 176.610 176.094 -0.099 0.000 1.089 81 V CA 0.638 62.907 62.300 -0.053 0.000 1.212 81 V CB 0.521 32.307 31.823 -0.062 0.000 0.912 81 V HN 0.702 nan 8.190 nan 0.000 0.497 82 T N 5.112 119.600 114.554 -0.110 0.000 2.897 82 T HA 0.175 4.525 4.350 -0.000 0.000 0.294 82 T C 0.893 175.431 174.700 -0.270 0.000 1.004 82 T CA -0.368 61.643 62.100 -0.148 0.000 1.106 82 T CB 0.813 69.627 68.868 -0.091 0.000 0.949 82 T HN 0.727 nan 8.240 nan 0.000 0.520 83 N N 1.068 119.513 118.700 -0.425 0.000 2.413 83 N HA 0.126 4.866 4.740 -0.000 0.000 0.193 83 N C -0.111 175.016 175.510 -0.639 0.000 1.043 83 N CA 0.606 53.225 53.050 -0.718 0.000 0.910 83 N CB -0.012 37.618 38.487 -1.428 0.000 1.111 83 N HN 0.479 nan 8.380 nan 0.000 0.452 84 F N 2.197 122.116 119.950 -0.052 0.000 2.377 84 F HA 0.268 4.795 4.527 -0.000 0.000 0.360 84 F C -0.232 175.539 175.800 -0.048 0.000 1.147 84 F CA -1.164 56.808 58.000 -0.047 0.000 1.170 84 F CB -0.194 38.786 39.000 -0.033 0.000 1.339 84 F HN -0.188 nan 8.300 nan 0.000 0.552 85 D N 2.449 122.876 120.400 0.045 0.000 2.498 85 D HA 0.103 4.742 4.640 -0.000 0.000 0.229 85 D C 0.006 176.323 176.300 0.029 0.000 1.188 85 D CA 0.276 54.279 54.000 0.005 0.000 1.028 85 D CB 0.188 40.952 40.800 -0.060 0.000 1.087 85 D HN 0.435 nan 8.370 nan 0.000 0.510 86 D N -0.418 120.017 120.400 0.059 0.000 2.541 86 D HA 0.185 4.825 4.640 -0.000 0.000 0.276 86 D C 0.904 177.224 176.300 0.033 0.000 1.190 86 D CA -0.563 53.470 54.000 0.054 0.000 1.095 86 D CB 0.653 41.497 40.800 0.073 0.000 1.173 86 D HN -0.047 nan 8.370 nan 0.000 0.604 87 N N 0.144 118.860 118.700 0.027 0.000 2.314 87 N HA 0.082 4.822 4.740 -0.000 0.000 0.200 87 N C -0.592 174.934 175.510 0.026 0.000 1.135 87 N CA 0.060 53.124 53.050 0.023 0.000 0.835 87 N CB 0.064 38.560 38.487 0.015 0.000 0.989 87 N HN 0.287 nan 8.380 nan 0.000 0.478 88 L N 1.643 122.885 121.223 0.032 0.000 2.466 88 L HA 0.199 4.539 4.340 -0.000 0.000 0.248 88 L C 0.851 177.742 176.870 0.035 0.000 1.240 88 L CA 0.037 54.897 54.840 0.033 0.000 1.180 88 L CB 0.128 42.210 42.059 0.038 0.000 1.413 88 L HN -0.130 nan 8.230 nan 0.000 0.406 89 K N 0.134 120.557 120.400 0.039 0.000 2.358 89 K HA 0.151 4.471 4.320 -0.000 0.000 0.197 89 K C 1.580 178.215 176.600 0.058 0.000 1.025 89 K CA -0.165 56.152 56.287 0.050 0.000 1.104 89 K CB 0.502 33.035 32.500 0.055 0.000 0.855 89 K HN 0.373 nan 8.250 nan 0.000 0.531 90 R N 0.783 121.311 120.500 0.046 0.000 2.075 90 R HA -0.034 4.306 4.340 -0.000 0.000 0.232 90 R C 2.110 178.433 176.300 0.038 0.000 1.126 90 R CA 0.935 57.063 56.100 0.046 0.000 0.963 90 R CB -0.598 29.722 30.300 0.034 0.000 0.858 90 R HN -0.074 nan 8.270 nan 0.000 0.435 91 V N 0.923 120.852 119.914 0.025 0.000 2.287 91 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 91 V C 2.329 178.414 176.094 -0.015 0.000 1.053 91 V CA 1.719 64.023 62.300 0.006 0.000 1.027 91 V CB -0.308 31.518 31.823 0.005 0.000 0.646 91 V HN 0.139 nan 8.190 nan 0.000 0.447 92 V N -0.564 119.347 119.914 -0.006 0.000 2.515 92 V HA -0.215 3.905 4.120 -0.000 0.000 0.250 92 V C 2.583 178.687 176.094 0.018 0.000 1.058 92 V CA 1.942 64.214 62.300 -0.046 0.000 1.064 92 V CB -0.711 31.114 31.823 0.002 0.000 0.675 92 V HN 0.406 nan 8.190 nan 0.000 0.461 93 R N 0.430 121.000 120.500 0.116 0.000 2.066 93 R HA -0.014 4.326 4.340 -0.000 0.000 0.232 93 R C 1.443 177.832 176.300 0.148 0.000 1.131 93 R CA 1.041 57.261 56.100 0.200 0.000 0.955 93 R CB -0.332 30.058 30.300 0.150 0.000 0.851 93 R HN 0.250 nan 8.270 nan 0.000 0.432 97 D N 1.701 122.215 120.400 0.189 0.000 2.103 97 D HA -0.108 4.532 4.640 -0.000 0.000 0.190 97 D C 1.410 177.793 176.300 0.139 0.000 0.997 97 D CA 1.356 55.492 54.000 0.226 0.000 0.833 97 D CB -0.254 40.641 40.800 0.159 0.000 0.961 97 D HN -0.046 nan 8.370 nan 0.000 0.447 101 E N 0.102 120.443 120.200 0.236 0.000 2.526 101 E HA 0.086 4.436 4.350 -0.000 0.000 0.198 101 E C 0.286 176.948 176.600 0.103 0.000 1.091 101 E CA 1.278 57.767 56.400 0.148 0.000 0.880 101 E CB -0.101 29.666 29.700 0.111 0.000 0.873 101 E HN 0.184 nan 8.360 nan 0.000 0.527 102 S N 0.516 116.270 115.700 0.089 0.000 2.749 102 S HA 0.132 4.602 4.470 -0.000 0.000 0.246 102 S C -0.588 174.048 174.600 0.059 0.000 1.023 102 S CA -0.578 57.653 58.200 0.052 0.000 1.012 102 S CB 0.211 63.416 63.200 0.009 0.000 0.942 102 S HN 0.255 nan 8.310 nan 0.000 0.531 103 K N 1.488 121.970 120.400 0.137 0.000 3.490 103 K HA -0.163 4.157 4.320 -0.000 0.000 0.273 103 K C 0.295 176.869 176.600 -0.044 0.000 0.916 103 K CA 0.624 57.060 56.287 0.249 0.000 0.718 103 K CB -1.956 30.717 32.500 0.288 0.000 1.477 103 K HN 0.437 nan 8.250 nan 0.000 0.452 104 G N 0.011 108.630 108.800 -0.302 0.000 2.420 104 G HA2 0.549 4.509 3.960 -0.000 0.000 0.331 104 G HA3 0.549 4.509 3.960 -0.000 0.000 0.331 104 G C 0.538 174.887 174.900 -0.918 0.000 1.168 104 G CA -0.916 43.864 45.100 -0.532 0.000 0.936 104 G HN 0.252 nan 8.290 nan 0.000 0.479 105 I N 0.804 120.869 120.570 -0.841 0.000 2.439 105 I HA 0.201 4.371 4.170 -0.000 0.000 0.251 105 I C 1.252 177.275 176.117 -0.157 0.000 1.139 105 I CA 1.038 62.036 61.300 -0.503 0.000 1.438 105 I CB 0.172 38.024 38.000 -0.246 0.000 1.085 105 I HN 0.504 nan 8.210 nan 0.000 0.427 106 G N 0.066 108.745 108.800 -0.202 0.000 2.574 106 G HA2 0.603 4.563 3.960 -0.000 0.000 0.299 106 G HA3 0.603 4.563 3.960 -0.000 0.000 0.299 106 G C -2.015 172.800 174.900 -0.142 0.000 1.298 106 G CA -0.339 44.707 45.100 -0.091 0.000 0.952 106 G HN 0.013 nan 8.290 nan 0.000 0.477 107 L N 0.588 121.748 121.223 -0.106 0.000 2.506 107 L HA 0.772 5.112 4.340 -0.000 0.000 0.257 107 L C -0.191 176.590 176.870 -0.149 0.000 0.964 107 L CA -0.474 54.265 54.840 -0.169 0.000 0.836 107 L CB 2.491 44.432 42.059 -0.198 0.000 1.384 107 L HN 0.861 nan 8.230 nan 0.000 0.410 108 S N 1.999 117.586 115.700 -0.187 0.000 2.526 108 S HA 0.771 5.241 4.470 -0.000 0.000 0.293 108 S C 0.829 175.352 174.600 -0.129 0.000 1.092 108 S CA -0.126 57.993 58.200 -0.135 0.000 0.980 108 S CB 1.731 64.863 63.200 -0.113 0.000 1.048 108 S HN 1.059 nan 8.310 nan 0.000 0.483 109 A N 2.938 125.704 122.820 -0.089 0.000 1.903 109 A HA 0.001 4.321 4.320 -0.000 0.000 0.219 109 A C -0.425 177.124 177.584 -0.059 0.000 1.191 109 A CA 2.143 54.137 52.037 -0.071 0.000 0.638 109 A CB -2.316 16.656 19.000 -0.048 0.000 0.823 109 A HN 0.731 nan 8.150 nan 0.000 0.451 110 P HA -0.249 nan 4.420 nan 0.000 0.219 110 P C 1.249 178.523 177.300 -0.043 0.000 1.158 110 P CA 1.968 65.050 63.100 -0.029 0.000 0.895 110 P CB -0.323 31.377 31.700 -0.002 0.000 0.792 111 Q N -0.911 118.833 119.800 -0.093 0.000 2.364 111 Q HA -0.050 4.290 4.340 -0.000 0.000 0.209 111 Q C 1.262 177.220 176.000 -0.069 0.000 0.977 111 Q CA 1.181 56.925 55.803 -0.099 0.000 0.885 111 Q CB -0.341 28.288 28.738 -0.182 0.000 0.941 111 Q HN 0.293 nan 8.270 nan 0.000 0.464 112 V N -2.400 117.475 119.914 -0.064 0.000 2.982 112 V HA 0.237 4.357 4.120 -0.000 0.000 0.368 112 V C 0.329 176.406 176.094 -0.030 0.000 1.350 112 V CA -0.492 61.781 62.300 -0.046 0.000 1.251 112 V CB -0.290 31.502 31.823 -0.053 0.000 1.284 112 V HN 0.353 nan 8.190 nan 0.000 0.533 113 N N 1.344 120.030 118.700 -0.024 0.000 2.740 113 N HA -0.177 4.563 4.740 -0.000 0.000 0.248 113 N C -0.363 175.139 175.510 -0.013 0.000 1.062 113 N CA 0.945 53.987 53.050 -0.013 0.000 0.704 113 N CB -0.586 37.897 38.487 -0.007 0.000 0.968 113 N HN 0.753 nan 8.380 nan 0.000 0.547 114 I N 1.099 121.658 120.570 -0.018 0.000 2.464 114 I HA 0.037 4.207 4.170 -0.000 0.000 0.277 114 I C 0.572 176.680 176.117 -0.015 0.000 1.040 114 I CA -0.410 60.881 61.300 -0.014 0.000 1.153 114 I CB 1.550 39.538 38.000 -0.019 0.000 1.274 114 I HN -0.019 nan 8.210 nan 0.000 0.469 115 S N 5.984 121.678 115.700 -0.010 0.000 3.455 115 S HA 0.197 4.667 4.470 -0.000 0.000 0.288 115 S C -0.197 174.396 174.600 -0.012 0.000 1.231 115 S CA 0.129 58.322 58.200 -0.011 0.000 1.031 115 S CB -0.599 62.596 63.200 -0.009 0.000 1.570 115 S HN 0.471 nan 8.310 nan 0.000 0.519 116 K N 1.862 122.253 120.400 -0.014 0.000 2.508 116 K HA 0.388 4.708 4.320 -0.000 0.000 0.260 116 K C -0.712 175.884 176.600 -0.006 0.000 0.949 116 K CA -0.650 55.630 56.287 -0.012 0.000 0.834 116 K CB 1.143 33.638 32.500 -0.009 0.000 1.365 116 K HN 0.303 nan 8.250 nan 0.000 0.437 117 R N 3.274 123.777 120.500 0.006 0.000 3.701 117 R HA 0.334 4.674 4.340 -0.000 0.000 0.210 117 R C -0.382 175.954 176.300 0.060 0.000 1.598 117 R CA 0.016 56.135 56.100 0.032 0.000 1.427 117 R CB -0.703 29.630 30.300 0.056 0.000 1.339 117 R HN 0.368 nan 8.270 nan 0.000 0.720 118 I N 1.904 122.493 120.570 0.032 0.000 2.465 118 I HA 0.460 4.630 4.170 -0.000 0.000 0.291 118 I C -0.101 176.029 176.117 0.021 0.000 1.014 118 I CA -0.894 60.428 61.300 0.035 0.000 1.093 118 I CB 1.980 39.976 38.000 -0.007 0.000 1.267 118 I HN 0.170 nan 8.210 nan 0.000 0.431 119 I N 6.639 127.251 120.570 0.070 0.000 2.466 119 I HA 0.534 4.704 4.170 -0.000 0.000 0.289 119 I C -0.589 175.615 176.117 0.145 0.000 1.026 119 I CA -0.936 60.420 61.300 0.093 0.000 1.078 119 I CB 2.264 40.318 38.000 0.089 0.000 1.249 119 I HN 0.389 nan 8.210 nan 0.000 0.429 120 V N 3.547 123.506 119.914 0.075 0.000 2.925 120 V HA 0.823 4.943 4.120 -0.000 0.000 0.311 120 V C -1.372 174.871 176.094 0.250 0.000 1.104 120 V CA -0.436 61.857 62.300 -0.011 0.000 0.954 120 V CB 1.801 33.248 31.823 -0.626 0.000 1.022 120 V HN 1.007 nan 8.190 nan 0.000 0.427 121 W N 1.844 123.244 121.300 0.167 0.000 2.940 121 W HA 0.829 5.489 4.660 -0.000 0.000 0.394 121 W C -1.565 175.151 176.519 0.329 0.000 1.155 121 W CA -0.646 56.812 57.345 0.188 0.000 1.165 121 W CB 1.437 30.969 29.460 0.119 0.000 1.492 121 W HN 0.760 nan 8.180 nan 0.000 0.593 122 N N 0.089 119.145 118.700 0.593 0.000 2.812 122 N HA 0.270 5.010 4.740 -0.000 0.000 0.262 122 N C 0.109 175.923 175.510 0.506 0.000 1.241 122 N CA 0.296 53.619 53.050 0.455 0.000 0.854 122 N CB 1.773 40.506 38.487 0.409 0.000 1.506 122 N HN 0.879 nan 8.380 nan 0.000 0.576 123 A N 3.113 126.230 122.820 0.496 0.000 2.070 123 A HA 0.067 4.387 4.320 -0.000 0.000 0.220 123 A C 0.867 178.623 177.584 0.288 0.000 1.159 123 A CA 0.954 53.191 52.037 0.335 0.000 0.656 123 A CB -0.047 19.082 19.000 0.215 0.000 0.800 123 A HN 0.577 nan 8.150 nan 0.000 0.453 124 L N 0.524 121.909 121.223 0.270 0.000 2.679 124 L HA 0.218 4.558 4.340 -0.000 0.000 0.238 124 L C 0.634 177.613 176.870 0.181 0.000 1.330 124 L CA -0.586 54.344 54.840 0.150 0.000 0.935 124 L CB 0.443 42.556 42.059 0.089 0.000 1.243 124 L HN 0.633 nan 8.230 nan 0.000 0.484 125 Y N -1.131 119.276 120.300 0.180 0.000 2.516 125 Y HA -0.016 4.534 4.550 0.000 0.000 0.291 125 Y C 1.736 177.721 175.900 0.142 0.000 1.131 125 Y CA 0.069 58.330 58.100 0.269 0.000 1.281 125 Y CB -0.536 38.122 38.460 0.329 0.000 1.013 125 Y HN 0.391 nan 8.280 nan 0.000 0.554 126 E N 2.554 122.429 120.200 -0.542 0.000 2.065 126 E HA -0.200 4.150 4.350 -0.000 0.000 0.201 126 E C 0.160 176.647 176.600 -0.188 0.000 1.016 126 E CA 1.764 57.905 56.400 -0.432 0.000 0.818 126 E CB -0.359 29.121 29.700 -0.366 0.000 0.749 126 E HN 0.620 nan 8.360 nan 0.000 0.453 127 K N 1.694 122.017 120.400 -0.128 0.000 2.404 127 K HA 0.407 4.727 4.320 -0.000 0.000 0.257 127 K C -0.823 175.719 176.600 -0.097 0.000 1.026 127 K CA -0.460 55.767 56.287 -0.101 0.000 0.951 127 K CB 1.251 33.708 32.500 -0.071 0.000 1.203 127 K HN -0.095 nan 8.250 nan 0.000 0.446 128 R N 2.635 123.023 120.500 -0.187 0.000 2.484 128 R HA 0.098 4.438 4.340 -0.000 0.000 0.293 128 R C -0.384 175.820 176.300 -0.159 0.000 1.023 128 R CA 0.239 56.171 56.100 -0.280 0.000 1.037 128 R CB 0.260 30.153 30.300 -0.677 0.000 0.951 128 R HN 0.497 nan 8.270 nan 0.000 0.418 129 K N 2.366 122.715 120.400 -0.085 0.000 2.601 129 K HA 0.033 4.353 4.320 -0.000 0.000 0.249 129 K C 0.111 176.669 176.600 -0.070 0.000 0.966 129 K CA -0.417 55.831 56.287 -0.065 0.000 0.827 129 K CB 2.184 34.665 32.500 -0.032 0.000 1.178 129 K HN 0.591 nan 8.250 nan 0.000 0.437 130 E N 2.315 122.464 120.200 -0.085 0.000 2.058 130 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 130 E C 0.760 177.301 176.600 -0.097 0.000 0.997 130 E CA 1.537 57.872 56.400 -0.108 0.000 0.801 130 E CB 0.426 30.077 29.700 -0.081 0.000 0.746 130 E HN 0.446 nan 8.360 nan 0.000 0.450 131 E N 0.429 120.592 120.200 -0.061 0.000 2.204 131 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 131 E C 1.576 178.147 176.600 -0.048 0.000 0.989 131 E CA 0.496 56.866 56.400 -0.050 0.000 0.824 131 E CB -0.325 29.356 29.700 -0.031 0.000 0.756 131 E HN 0.201 nan 8.360 nan 0.000 0.477 132 N N 1.239 119.918 118.700 -0.034 0.000 2.571 132 N HA -0.063 4.677 4.740 -0.000 0.000 0.189 132 N C -0.144 175.361 175.510 -0.009 0.000 1.154 132 N CA 0.281 53.331 53.050 -0.000 0.000 0.907 132 N CB 0.182 38.689 38.487 0.033 0.000 0.977 132 N HN 0.253 nan 8.380 nan 0.000 0.449 133 E N 0.488 120.639 120.200 -0.081 0.000 2.331 133 E HA 0.193 4.543 4.350 -0.000 0.000 0.272 133 E C -0.205 176.332 176.600 -0.104 0.000 1.036 133 E CA -0.339 55.994 56.400 -0.111 0.000 0.864 133 E CB 0.834 30.293 29.700 -0.400 0.000 1.035 133 E HN 0.055 nan 8.360 nan 0.000 0.408 134 R N 3.192 123.609 120.500 -0.138 0.000 2.337 134 R HA 0.432 4.772 4.340 -0.000 0.000 0.319 134 R C -0.534 175.552 176.300 -0.357 0.000 0.954 134 R CA -0.478 55.374 56.100 -0.414 0.000 0.840 134 R CB 0.373 30.170 30.300 -0.838 0.000 1.164 134 R HN 0.464 nan 8.270 nan 0.000 0.472 135 I N 3.128 123.448 120.570 -0.417 0.000 2.392 135 I HA 0.421 4.591 4.170 -0.000 0.000 0.295 135 I C -0.549 175.187 176.117 -0.635 0.000 0.985 135 I CA -0.693 60.422 61.300 -0.310 0.000 1.221 135 I CB 0.866 38.794 38.000 -0.120 0.000 1.366 135 I HN 0.302 nan 8.210 nan 0.000 0.467 136 F N 6.447 126.310 119.950 -0.145 0.000 2.577 136 F HA 0.520 5.047 4.527 -0.000 0.000 0.344 136 F C -0.314 175.537 175.800 0.086 0.000 1.145 136 F CA -0.465 57.487 58.000 -0.080 0.000 0.996 136 F CB 1.068 39.994 39.000 -0.125 0.000 1.248 136 F HN 0.146 nan 8.300 nan 0.000 0.447 137 I N 3.601 124.367 120.570 0.327 0.000 2.437 137 I HA 0.329 4.499 4.170 -0.000 0.000 0.298 137 I C -0.077 176.283 176.117 0.405 0.000 0.984 137 I CA -0.654 60.809 61.300 0.272 0.000 1.214 137 I CB 0.915 39.024 38.000 0.181 0.000 1.365 137 I HN 0.494 nan 8.210 nan 0.000 0.469 138 N N 3.172 122.053 118.700 0.300 0.000 2.688 138 N HA -0.134 4.606 4.740 -0.000 0.000 0.258 138 N C -2.443 173.366 175.510 0.500 0.000 1.016 138 N CA 0.262 53.520 53.050 0.346 0.000 0.747 138 N CB -1.413 37.207 38.487 0.222 0.000 0.895 138 N HN 0.372 nan 8.380 nan 0.000 0.543 139 P HA 0.391 nan 4.420 nan 0.000 0.276 139 P C -0.279 177.285 177.300 0.441 0.000 1.261 139 P CA -0.177 63.219 63.100 0.494 0.000 0.800 139 P CB 1.271 33.227 31.700 0.427 0.000 1.066 140 S N -0.257 115.616 115.700 0.288 0.000 2.570 140 S HA 0.388 4.858 4.470 -0.000 0.000 0.286 140 S C -0.677 173.915 174.600 -0.013 0.000 1.143 140 S CA -0.578 57.725 58.200 0.171 0.000 0.921 140 S CB 0.251 63.574 63.200 0.206 0.000 1.108 140 S HN 0.242 nan 8.310 nan 0.000 0.456 141 I N 4.179 124.649 120.570 -0.167 0.000 2.441 141 I HA 0.197 4.367 4.170 -0.000 0.000 0.287 141 I C 1.373 177.464 176.117 -0.043 0.000 1.049 141 I CA -0.176 61.032 61.300 -0.154 0.000 1.381 141 I CB 1.485 39.379 38.000 -0.176 0.000 1.409 141 I HN 0.600 nan 8.210 nan 0.000 0.523 142 V N 1.661 121.548 119.914 -0.045 0.000 3.523 142 V HA 0.412 4.532 4.120 -0.000 0.000 0.255 142 V C 0.510 176.594 176.094 -0.017 0.000 1.226 142 V CA 0.589 62.881 62.300 -0.013 0.000 1.092 142 V CB 0.255 32.074 31.823 -0.006 0.000 0.817 142 V HN 0.738 nan 8.190 nan 0.000 0.458 143 E N 0.479 120.657 120.200 -0.036 0.000 2.401 143 E HA 0.480 4.830 4.350 -0.000 0.000 0.280 143 E C -1.757 174.817 176.600 -0.043 0.000 1.039 143 E CA -0.353 56.029 56.400 -0.029 0.000 0.814 143 E CB 2.528 32.213 29.700 -0.025 0.000 1.275 143 E HN 0.720 nan 8.360 nan 0.000 0.448 144 Q N -0.670 119.113 119.800 -0.029 0.000 2.416 144 Q HA 0.594 4.934 4.340 -0.000 0.000 0.281 144 Q C -0.443 175.544 176.000 -0.021 0.000 1.067 144 Q CA -0.987 54.797 55.803 -0.031 0.000 0.809 144 Q CB 1.905 30.630 28.738 -0.022 0.000 1.418 144 Q HN 0.362 nan 8.270 nan 0.000 0.411 145 S N 0.909 116.596 115.700 -0.022 0.000 2.572 145 S HA 0.054 4.524 4.470 -0.000 0.000 0.279 145 S C 0.538 175.132 174.600 -0.009 0.000 1.341 145 S CA -0.488 57.704 58.200 -0.014 0.000 1.043 145 S CB 0.471 63.663 63.200 -0.014 0.000 0.887 145 S HN 0.643 nan 8.310 nan 0.000 0.516 146 L N 4.878 126.097 121.223 -0.007 0.000 2.131 146 L HA 0.305 4.645 4.340 -0.000 0.000 0.206 146 L C 0.826 177.694 176.870 -0.004 0.000 1.087 146 L CA 1.034 55.871 54.840 -0.004 0.000 0.767 146 L CB -0.703 41.354 42.059 -0.004 0.000 0.917 146 L HN 0.650 nan 8.230 nan 0.000 0.441 147 V N 1.497 121.409 119.914 -0.004 0.000 2.540 147 V HA -0.026 4.094 4.120 -0.000 0.000 0.297 147 V C 0.662 176.753 176.094 -0.004 0.000 1.024 147 V CA 0.188 62.486 62.300 -0.004 0.000 1.105 147 V CB 0.250 32.071 31.823 -0.003 0.000 0.938 147 V HN 0.277 nan 8.190 nan 0.000 0.482 148 K N 4.461 124.858 120.400 -0.004 0.000 2.245 148 K HA 0.763 5.083 4.320 -0.000 0.000 0.234 148 K C -1.366 175.232 176.600 -0.004 0.000 1.021 148 K CA -0.982 55.303 56.287 -0.004 0.000 0.898 148 K CB 1.309 33.806 32.500 -0.004 0.000 1.163 148 K HN 0.237 nan 8.250 nan 0.000 0.459 149 L N 1.510 122.731 121.223 -0.004 0.000 2.493 149 L HA 0.320 4.660 4.340 -0.000 0.000 0.265 149 L C -1.356 175.512 176.870 -0.003 0.000 0.954 149 L CA -0.407 54.431 54.840 -0.004 0.000 0.844 149 L CB 1.902 43.959 42.059 -0.004 0.000 1.302 149 L HN 0.521 nan 8.230 nan 0.000 0.405 150 K N 4.719 125.117 120.400 -0.004 0.000 2.264 150 K HA 0.742 5.062 4.320 -0.000 0.000 0.277 150 K C -1.092 175.507 176.600 -0.001 0.000 1.067 150 K CA -0.144 56.141 56.287 -0.004 0.000 0.900 150 K CB 0.921 33.417 32.500 -0.007 0.000 1.124 150 K HN 0.435 nan 8.250 nan 0.000 0.469 151 L N 4.164 125.390 121.223 0.004 0.000 2.371 151 L HA 0.533 4.873 4.340 -0.000 0.000 0.262 151 L C -0.219 176.661 176.870 0.017 0.000 1.006 151 L CA -1.250 53.593 54.840 0.005 0.000 0.818 151 L CB 1.947 44.004 42.059 -0.003 0.000 1.354 151 L HN 0.456 nan 8.230 nan 0.000 0.415 152 I N 1.374 121.952 120.570 0.014 0.000 2.517 152 I HA 0.120 4.290 4.170 -0.000 0.000 0.285 152 I C 0.225 176.361 176.117 0.031 0.000 1.106 152 I CA 0.241 61.558 61.300 0.028 0.000 1.402 152 I CB 0.214 38.225 38.000 0.018 0.000 1.399 152 I HN 0.567 nan 8.210 nan 0.000 0.535 153 E N 3.938 124.193 120.200 0.092 0.000 2.212 153 E HA 0.734 5.084 4.350 -0.000 0.000 0.270 153 E C -0.150 176.434 176.600 -0.026 0.000 0.956 153 E CA -0.710 55.724 56.400 0.056 0.000 0.825 153 E CB 2.303 32.141 29.700 0.229 0.000 1.167 153 E HN 0.778 nan 8.360 nan 0.000 0.400 154 G N 0.071 108.676 108.800 -0.325 0.000 2.672 154 G HA2 0.549 4.509 3.960 -0.000 0.000 0.292 154 G HA3 0.549 4.509 3.960 -0.000 0.000 0.292 154 G C -1.673 172.825 174.900 -0.671 0.000 1.375 154 G CA -0.394 44.453 45.100 -0.420 0.000 0.890 154 G HN 0.607 nan 8.290 nan 0.000 0.476 155 C N 1.208 120.220 119.300 -0.479 0.000 2.985 155 C HA 0.532 4.992 4.460 -0.000 0.000 0.332 155 C C 0.643 175.638 174.990 0.008 0.000 1.164 155 C CA -0.576 58.281 59.018 -0.268 0.000 1.347 155 C CB 0.931 28.587 27.740 -0.141 0.000 1.764 155 C HN 0.652 nan 8.230 nan 0.000 0.489 156 L N 3.470 124.687 121.223 -0.010 0.000 2.610 156 L HA 0.197 4.537 4.340 -0.000 0.000 0.232 156 L C 1.997 178.895 176.870 0.047 0.000 1.149 156 L CA 1.369 56.204 54.840 -0.008 0.000 0.872 156 L CB -0.280 41.730 42.059 -0.081 0.000 0.992 156 L HN 0.809 nan 8.230 nan 0.000 0.447 157 S N -0.760 115.029 115.700 0.149 0.000 2.582 157 S HA 0.340 4.810 4.470 -0.000 0.000 0.234 157 S C -0.566 173.885 174.600 -0.248 0.000 0.961 157 S CA -0.149 58.043 58.200 -0.014 0.000 0.953 157 S CB -0.218 62.982 63.200 0.001 0.000 0.800 157 S HN 0.130 nan 8.310 nan 0.000 0.471 158 F N -0.966 119.035 119.950 0.085 0.000 2.639 158 F HA 0.376 4.903 4.527 -0.000 0.000 0.326 158 F C 0.799 176.635 175.800 0.060 0.000 1.150 158 F CA -1.136 56.922 58.000 0.097 0.000 1.057 158 F CB 0.642 39.740 39.000 0.164 0.000 1.300 158 F HN -0.064 nan 8.300 nan 0.000 0.486 159 G N 1.877 110.808 108.800 0.218 0.000 2.848 159 G HA2 0.142 4.102 3.960 -0.000 0.000 0.208 159 G HA3 0.142 4.102 3.960 -0.000 0.000 0.208 159 G C 0.462 175.447 174.900 0.141 0.000 1.152 159 G CA 0.416 45.601 45.100 0.142 0.000 0.789 159 G HN 0.355 nan 8.290 nan 0.000 0.531 160 I N -0.320 120.372 120.570 0.205 0.000 3.156 160 I HA 0.446 4.616 4.170 -0.000 0.000 0.306 160 I C 0.282 176.498 176.117 0.165 0.000 1.048 160 I CA -0.445 60.953 61.300 0.163 0.000 1.207 160 I CB 1.454 39.557 38.000 0.170 0.000 1.456 160 I HN 0.234 nan 8.210 nan 0.000 0.616 161 E N 1.018 121.300 120.200 0.137 0.000 2.378 161 E HA 0.669 5.019 4.350 -0.000 0.000 0.283 161 E C -1.268 175.398 176.600 0.109 0.000 0.979 161 E CA -0.729 55.757 56.400 0.145 0.000 0.795 161 E CB 1.761 31.504 29.700 0.071 0.000 1.221 161 E HN 0.799 nan 8.360 nan 0.000 0.428 162 G N 2.234 111.124 108.800 0.149 0.000 2.451 162 G HA2 0.289 4.249 3.960 -0.000 0.000 0.292 162 G HA3 0.289 4.249 3.960 -0.000 0.000 0.292 162 G C -1.507 173.431 174.900 0.064 0.000 1.427 162 G CA -0.994 44.139 45.100 0.056 0.000 0.792 162 G HN 0.407 nan 8.290 nan 0.000 0.498 163 K N -0.438 119.968 120.400 0.009 0.000 2.218 163 K HA 0.632 4.952 4.320 -0.000 0.000 0.276 163 K C -0.518 176.077 176.600 -0.009 0.000 1.022 163 K CA -0.397 55.895 56.287 0.008 0.000 0.946 163 K CB 1.790 34.285 32.500 -0.007 0.000 1.000 163 K HN 0.270 nan 8.250 nan 0.000 0.468 164 V N 1.400 121.322 119.914 0.012 0.000 3.007 164 V HA 0.240 4.360 4.120 -0.000 0.000 0.311 164 V C -0.892 175.202 176.094 -0.000 0.000 1.120 164 V CA -0.929 61.370 62.300 -0.002 0.000 0.980 164 V CB 2.060 33.907 31.823 0.040 0.000 1.033 164 V HN 0.771 nan 8.190 nan 0.000 0.429 165 E N 3.179 123.372 120.200 -0.012 0.000 2.114 165 E HA 0.564 4.914 4.350 -0.000 0.000 0.266 165 E C -0.884 175.714 176.600 -0.004 0.000 0.896 165 E CA -0.543 55.852 56.400 -0.008 0.000 0.750 165 E CB 0.998 30.689 29.700 -0.014 0.000 1.121 165 E HN 0.623 nan 8.360 nan 0.000 0.413 166 R N 3.387 123.888 120.500 0.002 0.000 2.912 166 R HA 0.536 4.876 4.340 -0.000 0.000 0.262 166 R C -2.636 173.665 176.300 0.002 0.000 1.057 166 R CA -2.378 53.726 56.100 0.007 0.000 0.981 166 R CB 0.973 31.282 30.300 0.016 0.000 1.201 166 R HN 0.318 nan 8.270 nan 0.000 0.484 167 P HA -0.007 nan 4.420 nan 0.000 0.271 167 P C 0.334 177.630 177.300 -0.008 0.000 1.218 167 P CA 0.011 63.108 63.100 -0.004 0.000 0.780 167 P CB 1.009 32.705 31.700 -0.007 0.000 0.901 168 S N 2.422 118.117 115.700 -0.008 0.000 2.383 168 S HA 0.003 4.473 4.470 -0.000 0.000 0.227 168 S C 0.673 175.266 174.600 -0.012 0.000 1.026 168 S CA 0.816 59.012 58.200 -0.008 0.000 0.981 168 S CB -0.512 62.686 63.200 -0.004 0.000 0.818 168 S HN 0.338 nan 8.310 nan 0.000 0.472 169 I N 1.774 122.332 120.570 -0.019 0.000 2.689 169 I HA 0.481 4.651 4.170 -0.000 0.000 0.299 169 I C -1.255 174.827 176.117 -0.058 0.000 1.059 169 I CA -1.228 60.054 61.300 -0.030 0.000 1.055 169 I CB 2.411 40.400 38.000 -0.019 0.000 1.243 169 I HN 0.041 nan 8.210 nan 0.000 0.425 170 V N 0.945 120.800 119.914 -0.099 0.000 2.638 170 V HA 0.520 4.640 4.120 -0.000 0.000 0.306 170 V C -0.203 175.794 176.094 -0.162 0.000 1.052 170 V CA -0.575 61.634 62.300 -0.152 0.000 0.885 170 V CB 1.440 33.108 31.823 -0.257 0.000 0.999 170 V HN 0.684 nan 8.190 nan 0.000 0.424 171 S N 5.481 121.108 115.700 -0.121 0.000 2.474 171 S HA 0.666 5.136 4.470 -0.000 0.000 0.276 171 S C -0.240 174.281 174.600 -0.132 0.000 1.227 171 S CA -0.253 57.889 58.200 -0.096 0.000 1.050 171 S CB 0.104 63.271 63.200 -0.055 0.000 0.939 171 S HN 0.558 nan 8.310 nan 0.000 0.490 172 I N 2.843 123.340 120.570 -0.122 0.000 2.797 172 I HA 0.580 4.750 4.170 -0.000 0.000 0.307 172 I C 0.207 176.358 176.117 0.056 0.000 1.033 172 I CA -0.819 60.407 61.300 -0.123 0.000 1.071 172 I CB 2.051 39.850 38.000 -0.335 0.000 1.255 172 I HN 0.662 nan 8.210 nan 0.000 0.445 173 S N 4.646 120.428 115.700 0.135 0.000 2.548 173 S HA 0.862 5.332 4.470 -0.000 0.000 0.276 173 S C -1.156 173.610 174.600 0.277 0.000 1.129 173 S CA -0.531 57.742 58.200 0.123 0.000 0.931 173 S CB 2.073 65.286 63.200 0.023 0.000 1.068 173 S HN 0.662 nan 8.310 nan 0.000 0.480 174 Y N -0.492 119.831 120.300 0.038 0.000 2.914 174 Y HA 0.776 5.326 4.550 -0.000 0.000 0.327 174 Y C -2.399 173.433 175.900 -0.114 0.000 1.440 174 Y CA -1.784 56.397 58.100 0.135 0.000 1.086 174 Y CB 0.556 39.276 38.460 0.433 0.000 1.544 174 Y HN 0.626 nan 8.280 nan 0.000 0.442 175 Y N 1.521 122.030 120.300 0.349 0.000 2.391 175 Y HA 0.393 4.943 4.550 -0.000 0.000 0.341 175 Y C -0.278 175.776 175.900 0.256 0.000 0.965 175 Y CA -1.038 57.171 58.100 0.180 0.000 1.067 175 Y CB 1.517 40.056 38.460 0.131 0.000 1.199 175 Y HN 0.752 nan 8.280 nan 0.000 0.450 176 D N 1.018 121.594 120.400 0.294 0.000 2.414 176 D HA -0.006 4.634 4.640 -0.000 0.000 0.259 176 D C 1.018 177.405 176.300 0.146 0.000 1.269 176 D CA -0.304 53.810 54.000 0.190 0.000 1.028 176 D CB 0.666 41.538 40.800 0.120 0.000 1.093 176 D HN 0.518 nan 8.370 nan 0.000 0.545 177 I N -0.439 120.182 120.570 0.086 0.000 2.657 177 I HA -0.218 3.952 4.170 -0.000 0.000 0.261 177 I C 0.688 176.817 176.117 0.019 0.000 1.212 177 I CA 1.169 62.502 61.300 0.055 0.000 1.453 177 I CB -0.551 37.477 38.000 0.048 0.000 1.092 177 I HN 0.341 nan 8.210 nan 0.000 0.452 178 N N -0.429 118.261 118.700 -0.016 0.000 2.205 178 N HA 0.332 5.072 4.740 -0.000 0.000 0.201 178 N C 1.063 176.334 175.510 -0.397 0.000 1.128 178 N CA 0.627 53.557 53.050 -0.200 0.000 0.867 178 N CB 1.060 39.405 38.487 -0.237 0.000 0.996 178 N HN 0.245 nan 8.380 nan 0.000 0.503 179 G N -0.452 108.236 108.800 -0.186 0.000 2.201 179 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.212 179 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.212 179 G C -0.578 174.374 174.900 0.086 0.000 0.994 179 G CA -0.555 44.480 45.100 -0.107 0.000 0.644 179 G HN 0.211 nan 8.290 nan 0.000 0.508 180 Y N 1.185 121.611 120.300 0.210 0.000 2.425 180 Y HA 0.521 5.071 4.550 -0.000 0.000 0.331 180 Y C 0.912 176.890 175.900 0.130 0.000 1.157 180 Y CA -0.400 57.789 58.100 0.149 0.000 1.372 180 Y CB 0.745 39.262 38.460 0.095 0.000 1.253 180 Y HN 0.211 nan 8.280 nan 0.000 0.536 181 K N 3.662 124.122 120.400 0.101 0.000 2.249 181 K HA 0.227 4.547 4.320 -0.000 0.000 0.280 181 K C -0.996 175.395 176.600 -0.347 0.000 1.033 181 K CA -0.105 56.000 56.287 -0.303 0.000 0.946 181 K CB 0.344 32.658 32.500 -0.309 0.000 1.005 181 K HN 0.703 nan 8.250 nan 0.000 0.469 182 H N 3.047 121.746 119.070 -0.618 0.000 2.865 182 H HA 0.396 4.952 4.556 -0.000 0.000 0.372 182 H C -1.136 173.937 175.328 -0.425 0.000 1.173 182 H CA -1.062 54.655 56.048 -0.553 0.000 1.147 182 H CB 1.494 30.759 29.762 -0.829 0.000 1.805 182 H HN 0.238 nan 8.280 nan 0.000 0.553 183 L N 1.853 123.024 121.223 -0.087 0.000 2.346 183 L HA 0.451 4.791 4.340 -0.000 0.000 0.276 183 L C -0.203 176.718 176.870 0.084 0.000 1.006 183 L CA -0.371 54.463 54.840 -0.010 0.000 0.817 183 L CB 1.481 43.519 42.059 -0.035 0.000 1.272 183 L HN 0.559 nan 8.230 nan 0.000 0.421 184 K N 2.530 123.004 120.400 0.122 0.000 2.542 184 K HA 0.552 4.872 4.320 -0.000 0.000 0.259 184 K C -1.542 175.088 176.600 0.050 0.000 0.932 184 K CA -0.657 55.714 56.287 0.140 0.000 0.820 184 K CB 2.022 34.713 32.500 0.318 0.000 1.345 184 K HN 0.294 nan 8.250 nan 0.000 0.432 185 I N 5.299 125.889 120.570 0.032 0.000 2.291 185 I HA 0.248 4.418 4.170 -0.000 0.000 0.290 185 I C -0.355 175.763 176.117 0.001 0.000 1.050 185 I CA -0.411 60.886 61.300 -0.004 0.000 1.245 185 I CB 0.518 38.519 38.000 0.001 0.000 1.405 185 I HN 0.484 nan 8.210 nan 0.000 0.478 186 L N 8.018 129.217 121.223 -0.039 0.000 2.275 186 L HA 0.483 4.823 4.340 -0.000 0.000 0.288 186 L C 0.345 177.225 176.870 0.017 0.000 1.046 186 L CA -0.607 54.236 54.840 0.005 0.000 0.805 186 L CB 0.946 42.975 42.059 -0.050 0.000 1.193 186 L HN 0.524 nan 8.230 nan 0.000 0.426 187 K N 2.339 122.788 120.400 0.081 0.000 2.469 187 K HA 0.833 5.153 4.320 -0.000 0.000 0.254 187 K C 0.011 176.683 176.600 0.120 0.000 0.939 187 K CA 0.019 56.346 56.287 0.068 0.000 0.812 187 K CB 2.747 35.273 32.500 0.045 0.000 1.301 187 K HN 0.656 nan 8.250 nan 0.000 0.433 188 G N 2.381 111.221 108.800 0.066 0.000 2.848 188 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.246 188 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.246 188 G C 0.396 175.291 174.900 -0.007 0.000 1.374 188 G CA 0.058 45.188 45.100 0.050 0.000 0.982 188 G HN 0.710 nan 8.290 nan 0.000 0.563 189 I N 1.043 121.571 120.570 -0.069 0.000 3.228 189 I HA 0.168 4.338 4.170 -0.000 0.000 0.279 189 I C 2.223 178.158 176.117 -0.304 0.000 1.221 189 I CA 0.928 62.105 61.300 -0.205 0.000 1.458 189 I CB -0.178 37.671 38.000 -0.251 0.000 1.105 189 I HN 0.573 nan 8.210 nan 0.000 0.445 190 H N -0.651 118.433 119.070 0.024 0.000 2.436 190 H HA -0.009 4.547 4.556 -0.000 0.000 0.294 190 H C 2.348 177.627 175.328 -0.083 0.000 1.048 190 H CA 1.234 57.337 56.048 0.091 0.000 1.353 190 H CB 0.006 30.050 29.762 0.471 0.000 1.414 190 H HN 0.279 nan 8.280 nan 0.000 0.536 191 S N 0.322 116.060 115.700 0.064 0.000 2.406 191 S HA -0.111 4.359 4.470 -0.000 0.000 0.228 191 S C 2.261 176.828 174.600 -0.054 0.000 1.020 191 S CA 0.712 58.902 58.200 -0.016 0.000 0.965 191 S CB 0.138 63.334 63.200 -0.007 0.000 0.798 191 S HN 0.135 nan 8.310 nan 0.000 0.488 192 R N 1.421 121.860 120.500 -0.102 0.000 2.056 192 R HA 0.203 4.543 4.340 -0.000 0.000 0.227 192 R C 2.078 178.273 176.300 -0.174 0.000 1.149 192 R CA 1.738 57.772 56.100 -0.109 0.000 0.937 192 R CB -1.259 28.971 30.300 -0.117 0.000 0.835 192 R HN 0.502 nan 8.270 nan 0.000 0.430 193 I N 0.070 120.407 120.570 -0.390 0.000 2.208 193 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 193 I C 2.126 177.928 176.117 -0.526 0.000 1.097 193 I CA 1.328 62.286 61.300 -0.570 0.000 1.363 193 I CB -0.343 37.068 38.000 -0.982 0.000 1.051 193 I HN 0.120 nan 8.210 nan 0.000 0.413 194 F N 1.508 120.978 119.950 -0.801 0.000 2.091 194 F HA -0.337 4.190 4.527 -0.000 0.000 0.299 194 F C 2.642 178.363 175.800 -0.133 0.000 1.103 194 F CA 1.891 59.631 58.000 -0.433 0.000 1.228 194 F CB -0.253 38.566 39.000 -0.302 0.000 0.984 194 F HN 0.052 nan 8.300 nan 0.000 0.477 195 Q N -1.403 118.522 119.800 0.209 0.000 2.226 195 Q HA -0.261 4.079 4.340 -0.000 0.000 0.204 195 Q C 1.930 178.003 176.000 0.122 0.000 0.975 195 Q CA 1.693 57.615 55.803 0.198 0.000 0.866 195 Q CB -0.385 28.434 28.738 0.135 0.000 0.915 195 Q HN 0.654 nan 8.270 nan 0.000 0.440 196 H N 0.806 119.856 119.070 -0.033 0.000 2.276 196 H HA -0.081 4.475 4.556 -0.000 0.000 0.301 196 H C 1.789 177.140 175.328 0.039 0.000 1.073 196 H CA 1.566 57.595 56.048 -0.032 0.000 1.311 196 H CB 0.412 30.121 29.762 -0.089 0.000 1.379 196 H HN 0.111 nan 8.280 nan 0.000 0.494 197 E N 0.096 120.434 120.200 0.230 0.000 2.268 197 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 197 E C 2.075 178.728 176.600 0.088 0.000 0.995 197 E CA 0.521 57.054 56.400 0.221 0.000 0.836 197 E CB -0.477 29.268 29.700 0.076 0.000 0.763 197 E HN 0.553 nan 8.360 nan 0.000 0.491 198 F N 2.471 122.303 119.950 -0.196 0.000 2.146 198 F HA -0.171 4.356 4.527 0.000 0.000 0.298 198 F C 1.583 177.334 175.800 -0.081 0.000 1.096 198 F CA 1.259 59.133 58.000 -0.209 0.000 1.275 198 F CB 0.247 39.096 39.000 -0.252 0.000 1.008 198 F HN -0.140 nan 8.300 nan 0.000 0.480 199 D N -0.710 119.623 120.400 -0.113 0.000 2.178 199 D HA -0.195 4.445 4.640 -0.000 0.000 0.201 199 D C 2.114 178.268 176.300 -0.243 0.000 0.980 199 D CA 1.227 55.090 54.000 -0.229 0.000 0.842 199 D CB -0.548 40.120 40.800 -0.220 0.000 0.948 199 D HN 0.427 nan 8.370 nan 0.000 0.472 200 H N -0.043 118.941 119.070 -0.143 0.000 2.421 200 H HA 0.016 4.571 4.556 -0.000 0.000 0.298 200 H C 2.146 177.399 175.328 -0.125 0.000 1.087 200 H CA 0.622 56.615 56.048 -0.091 0.000 1.330 200 H CB 0.071 29.814 29.762 -0.033 0.000 1.388 200 H HN 0.217 nan 8.280 nan 0.000 0.526 201 L N -0.103 121.066 121.223 -0.089 0.000 2.291 201 L HA -0.089 4.251 4.340 -0.000 0.000 0.214 201 L C 0.948 177.702 176.870 -0.194 0.000 1.120 201 L CA 0.941 55.693 54.840 -0.146 0.000 0.799 201 L CB -0.197 41.733 42.059 -0.215 0.000 0.925 201 L HN 0.221 nan 8.230 nan 0.000 0.446 202 N N -0.647 117.896 118.700 -0.261 0.000 2.203 202 N HA 0.142 4.882 4.740 -0.000 0.000 0.207 202 N C 1.008 176.436 175.510 -0.136 0.000 1.130 202 N CA 0.429 53.344 53.050 -0.224 0.000 0.861 202 N CB 0.922 39.214 38.487 -0.324 0.000 1.005 202 N HN 0.286 nan 8.380 nan 0.000 0.507 203 G N 0.854 109.593 108.800 -0.102 0.000 2.153 203 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.252 203 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.252 203 G C 0.088 174.943 174.900 -0.075 0.000 0.994 203 G CA 0.399 45.464 45.100 -0.060 0.000 0.698 203 G HN 0.285 nan 8.290 nan 0.000 0.521 204 T N 1.007 115.484 114.554 -0.128 0.000 2.845 204 T HA 0.655 5.005 4.350 -0.000 0.000 0.288 204 T C -0.022 174.559 174.700 -0.198 0.000 0.980 204 T CA -0.361 61.658 62.100 -0.134 0.000 1.071 204 T CB 1.982 70.767 68.868 -0.138 0.000 0.941 204 T HN 0.138 nan 8.240 nan 0.000 0.487 205 L N 2.452 123.589 121.223 -0.144 0.000 2.322 205 L HA 0.500 4.840 4.340 -0.000 0.000 0.269 205 L C 1.026 177.793 176.870 -0.173 0.000 1.012 205 L CA -1.115 53.636 54.840 -0.148 0.000 0.815 205 L CB 0.939 43.051 42.059 0.087 0.000 1.295 205 L HN 0.804 nan 8.230 nan 0.000 0.438 206 F N 0.754 120.432 119.950 -0.453 0.000 2.502 206 F HA -0.008 4.519 4.527 -0.000 0.000 0.298 206 F C 1.642 177.247 175.800 -0.326 0.000 1.111 206 F CA 0.759 58.508 58.000 -0.418 0.000 1.445 206 F CB -0.354 38.385 39.000 -0.435 0.000 1.081 206 F HN 0.428 nan 8.300 nan 0.000 0.558 207 I N -1.218 118.829 120.570 -0.871 0.000 2.928 207 I HA -0.074 4.096 4.170 -0.000 0.000 0.266 207 I C 1.099 176.973 176.117 -0.405 0.000 1.234 207 I CA 0.894 61.710 61.300 -0.806 0.000 1.483 207 I CB -0.681 36.888 38.000 -0.719 0.000 1.097 207 I HN -0.091 nan 8.210 nan 0.000 0.455 208 D N 1.962 122.199 120.400 -0.272 0.000 2.224 208 D HA -0.013 4.627 4.640 -0.000 0.000 0.205 208 D C 0.887 177.095 176.300 -0.153 0.000 0.965 208 D CA 1.061 54.961 54.000 -0.166 0.000 0.852 208 D CB 0.001 40.732 40.800 -0.114 0.000 0.947 208 D HN 0.528 nan 8.370 nan 0.000 0.494 212 Q N 0.586 120.346 119.800 -0.066 0.000 2.152 212 Q HA -0.139 4.201 4.340 -0.000 0.000 0.206 212 Q C 1.908 177.875 176.000 -0.055 0.000 0.985 212 Q CA 2.473 58.241 55.803 -0.058 0.000 0.863 212 Q CB -0.437 28.275 28.738 -0.044 0.000 0.904 212 Q HN 0.679 nan 8.270 nan 0.000 0.422 213 V N 0.804 120.687 119.914 -0.051 0.000 2.216 213 V HA -0.266 3.854 4.120 -0.000 0.000 0.243 213 V C 1.633 177.694 176.094 -0.055 0.000 1.044 213 V CA 2.236 64.510 62.300 -0.045 0.000 0.995 213 V CB -0.683 31.117 31.823 -0.038 0.000 0.633 213 V HN 0.376 nan 8.190 nan 0.000 0.446 214 D N -0.642 119.718 120.400 -0.068 0.000 2.219 214 D HA -0.097 4.543 4.640 -0.000 0.000 0.205 214 D C 2.179 178.412 176.300 -0.112 0.000 0.970 214 D CA 0.651 54.602 54.000 -0.082 0.000 0.851 214 D CB -0.227 40.521 40.800 -0.087 0.000 0.943 214 D HN 0.179 nan 8.370 nan 0.000 0.488 215 K N 0.794 121.120 120.400 -0.123 0.000 2.025 215 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 215 K C 1.923 178.465 176.600 -0.097 0.000 1.049 215 K CA 0.816 57.020 56.287 -0.139 0.000 0.933 215 K CB -0.256 32.164 32.500 -0.133 0.000 0.714 215 K HN 0.137 nan 8.250 nan 0.000 0.438 216 K N 0.960 121.317 120.400 -0.071 0.000 2.057 216 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 216 K C 1.981 178.555 176.600 -0.043 0.000 1.050 216 K CA 1.155 57.412 56.287 -0.050 0.000 0.935 216 K CB 0.007 32.483 32.500 -0.039 0.000 0.715 216 K HN -0.123 nan 8.250 nan 0.000 0.439 217 K N 0.722 121.094 120.400 -0.047 0.000 2.360 217 K HA -0.086 4.234 4.320 -0.000 0.000 0.201 217 K C 1.341 177.920 176.600 -0.035 0.000 1.046 217 K CA 0.901 57.166 56.287 -0.036 0.000 0.945 217 K CB 0.238 32.717 32.500 -0.037 0.000 0.750 217 K HN 0.106 nan 8.250 nan 0.000 0.464 218 V N 0.408 120.290 119.914 -0.052 0.000 3.502 218 V HA 0.024 4.144 4.120 -0.000 0.000 0.288 218 V C 1.985 178.055 176.094 -0.039 0.000 1.461 218 V CA 0.208 62.480 62.300 -0.046 0.000 1.029 218 V CB -0.011 31.771 31.823 -0.068 0.000 0.843 218 V HN 0.298 nan 8.190 nan 0.000 0.438 219 R N 1.730 122.205 120.500 -0.043 0.000 2.153 219 R HA -0.209 4.131 4.340 -0.000 0.000 0.252 219 R C -0.565 175.737 176.300 0.004 0.000 1.158 219 R CA 2.530 58.615 56.100 -0.024 0.000 0.975 219 R CB -1.555 28.731 30.300 -0.023 0.000 0.871 219 R HN 0.393 nan 8.270 nan 0.000 0.450 220 P HA -0.214 nan 4.420 nan 0.000 0.216 220 P C 0.499 177.820 177.300 0.034 0.000 1.157 220 P CA 1.782 64.894 63.100 0.020 0.000 0.880 220 P CB -0.135 31.574 31.700 0.015 0.000 0.791 221 K N -1.432 118.988 120.400 0.034 0.000 2.217 221 K HA -0.025 4.295 4.320 -0.000 0.000 0.202 221 K C 1.916 178.563 176.600 0.079 0.000 1.051 221 K CA 0.875 57.195 56.287 0.055 0.000 0.952 221 K CB -0.769 31.764 32.500 0.055 0.000 0.736 221 K HN 0.133 nan 8.250 nan 0.000 0.453 222 L N 2.153 123.413 121.223 0.061 0.000 2.141 222 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 222 L C 1.805 178.774 176.870 0.164 0.000 1.094 222 L CA 1.413 56.305 54.840 0.087 0.000 0.763 222 L CB -0.783 41.273 42.059 -0.005 0.000 0.908 222 L HN 0.183 nan 8.230 nan 0.000 0.437 223 N N -0.327 118.438 118.700 0.108 0.000 2.166 223 N HA -0.174 4.566 4.740 -0.000 0.000 0.186 223 N C 1.678 177.243 175.510 0.092 0.000 1.019 223 N CA 1.079 54.187 53.050 0.097 0.000 0.856 223 N CB 0.010 38.535 38.487 0.063 0.000 0.993 223 N HN 0.509 nan 8.380 nan 0.000 0.426 224 E N 0.355 120.606 120.200 0.086 0.000 2.077 224 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 224 E C 1.750 178.406 176.600 0.093 0.000 0.989 224 E CA 0.542 56.989 56.400 0.077 0.000 0.800 224 E CB 0.005 29.746 29.700 0.068 0.000 0.746 224 E HN 0.087 nan 8.360 nan 0.000 0.452 225 L N 0.922 122.219 121.223 0.124 0.000 1.994 225 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 225 L C 2.266 179.212 176.870 0.128 0.000 1.071 225 L CA 1.499 56.422 54.840 0.138 0.000 0.745 225 L CB -0.699 41.490 42.059 0.218 0.000 0.892 225 L HN 0.171 nan 8.230 nan 0.000 0.431 226 I N -0.372 120.284 120.570 0.144 0.000 2.248 226 I HA -0.365 3.805 4.170 -0.000 0.000 0.248 226 I C 2.738 178.912 176.117 0.094 0.000 1.107 226 I CA 1.602 62.944 61.300 0.070 0.000 1.373 226 I CB -0.366 37.682 38.000 0.080 0.000 1.055 226 I HN 0.385 nan 8.210 nan 0.000 0.418 227 R N 0.729 121.283 120.500 0.090 0.000 2.073 227 R HA -0.166 4.174 4.340 -0.000 0.000 0.229 227 R C 1.516 177.866 176.300 0.083 0.000 1.120 227 R CA 1.938 58.085 56.100 0.078 0.000 0.967 227 R CB -0.699 29.636 30.300 0.058 0.000 0.862 227 R HN 0.203 nan 8.270 nan 0.000 0.436 228 D N 0.441 120.893 120.400 0.088 0.000 2.182 228 D HA -0.186 4.453 4.640 -0.000 0.000 0.201 228 D C 1.531 177.886 176.300 0.092 0.000 0.986 228 D CA 1.058 55.103 54.000 0.075 0.000 0.847 228 D CB -0.391 40.451 40.800 0.070 0.000 0.942 228 D HN 0.360 nan 8.370 nan 0.000 0.467 229 Y N 1.266 121.551 120.300 -0.025 0.000 2.446 229 Y HA -0.217 4.333 4.550 -0.000 0.000 0.287 229 Y C 1.088 176.968 175.900 -0.033 0.000 1.159 229 Y CA 0.651 58.726 58.100 -0.042 0.000 1.297 229 Y CB 0.077 38.495 38.460 -0.070 0.000 0.974 229 Y HN -0.081 nan 8.280 nan 0.000 0.557 230 K N 0.594 120.989 120.400 -0.008 0.000 2.155 230 K HA 0.609 4.929 4.320 -0.000 0.000 0.237 230 K C -0.441 176.114 176.600 -0.074 0.000 1.040 230 K CA -0.280 55.971 56.287 -0.060 0.000 0.912 230 K CB 0.943 33.441 32.500 -0.003 0.000 1.137 230 K HN -0.008 nan 8.250 nan 0.000 0.498 231 A N 0.000 122.781 122.820 -0.064 0.000 2.254 231 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 231 A CA 0.000 52.007 52.037 -0.051 0.000 0.836 231 A CB 0.000 18.965 19.000 -0.059 0.000 0.831 231 A HN 0.000 nan 8.150 nan 0.000 0.486