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 2ql3_1_D DATA FIRST_RESID 99 DATA SEQUENCE VAGPIAVGCY PALGPTILPS XLYAFTAEYP RASVEFREDT QNRLRTQLEG DATA SEQUENCE GELDVAIVYD LDLSPEWQTV PLXTREPXVV LGAEHPLAGV DGPVRLADLA DATA SEQUENCE EHPXVLLDAP PSTNHAXDVC REAGFAPRVA YRTANFETAR AFVGRGLGWT DATA SEQUENCE LLLQRPRVDV TYEGLPVVVK PIAEPKPASV AVVVAWHQEA TLSRVARAFI DATA SEQUENCE RFVTA 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 99 V HA 0.000 nan 4.120 nan 0.000 0.244 99 V C 0.000 176.038 176.094 -0.094 0.000 1.182 99 V CA 0.000 62.225 62.300 -0.124 0.000 1.235 99 V CB 0.000 31.796 31.823 -0.045 0.000 1.184 100 A N -1.157 121.610 122.820 -0.089 0.000 2.612 100 A HA 0.890 5.210 4.320 -0.001 0.000 0.293 100 A C -0.051 177.506 177.584 -0.046 0.000 1.075 100 A CA 0.407 52.410 52.037 -0.058 0.000 0.680 100 A CB 1.440 20.416 19.000 -0.040 0.000 1.279 100 A HN 2.188 nan 8.150 nan 0.000 0.411 101 G N -0.020 108.760 108.800 -0.033 0.000 2.592 101 G HA2 0.224 4.183 3.960 -0.001 0.000 0.684 101 G HA3 0.224 4.183 3.960 -0.001 0.000 0.684 101 G C -3.337 171.552 174.900 -0.018 0.000 1.291 101 G CA -0.325 44.759 45.100 -0.027 0.000 0.891 101 G HN 0.948 nan 8.290 nan 0.000 0.544 102 P HA 0.546 nan 4.420 nan 0.000 0.271 102 P C -0.306 176.967 177.300 -0.046 0.000 1.216 102 P CA -0.060 63.023 63.100 -0.027 0.000 0.776 102 P CB 1.268 32.948 31.700 -0.033 0.000 0.881 103 I N 1.061 121.596 120.570 -0.057 0.000 2.656 103 I HA 0.584 4.753 4.170 -0.001 0.000 0.292 103 I C -1.369 174.660 176.117 -0.146 0.000 1.144 103 I CA -1.198 60.023 61.300 -0.132 0.000 1.038 103 I CB 2.117 39.998 38.000 -0.200 0.000 1.244 103 I HN 0.324 nan 8.210 nan 0.000 0.420 104 A N 7.461 130.183 122.820 -0.165 0.000 2.256 104 A HA 0.585 4.905 4.320 -0.001 0.000 0.317 104 A C -1.015 176.450 177.584 -0.198 0.000 1.318 104 A CA -0.496 51.458 52.037 -0.138 0.000 0.894 104 A CB 1.095 20.030 19.000 -0.108 0.000 1.165 104 A HN 0.684 nan 8.150 nan 0.000 0.525 105 V N 3.150 122.955 119.914 -0.182 0.000 2.370 105 V HA 0.847 4.967 4.120 -0.001 0.000 0.283 105 V C 0.342 176.376 176.094 -0.101 0.000 1.023 105 V CA 0.422 62.602 62.300 -0.200 0.000 0.857 105 V CB 1.003 32.591 31.823 -0.391 0.000 0.985 105 V HN 1.087 nan 8.190 nan 0.000 0.443 106 G N 4.548 113.266 108.800 -0.137 0.000 2.471 106 G HA2 0.757 4.717 3.960 -0.001 0.000 0.332 106 G HA3 0.757 4.717 3.960 -0.001 0.000 0.332 106 G C -0.493 174.336 174.900 -0.119 0.000 1.176 106 G CA -0.137 44.864 45.100 -0.164 0.000 0.949 106 G HN 1.819 nan 8.290 nan 0.000 0.488 107 C N -1.231 117.992 119.300 -0.129 0.000 3.311 107 C HA 0.719 5.179 4.460 -0.001 0.000 0.325 107 C C -1.207 173.757 174.990 -0.044 0.000 1.352 107 C CA -1.679 57.266 59.018 -0.121 0.000 1.308 107 C CB 0.211 27.965 27.740 0.023 0.000 1.619 107 C HN 0.629 nan 8.230 nan 0.000 0.469 108 Y N 1.764 122.044 120.300 -0.034 0.000 2.397 108 Y HA 0.318 4.867 4.550 -0.001 0.000 0.335 108 Y C -1.258 174.640 175.900 -0.003 0.000 1.213 108 Y CA -1.566 56.526 58.100 -0.014 0.000 1.391 108 Y CB -0.123 38.331 38.460 -0.010 0.000 1.293 108 Y HN 0.519 nan 8.280 nan 0.000 0.557 109 P HA -0.240 nan 4.420 nan 0.000 0.217 109 P C 1.148 178.501 177.300 0.089 0.000 1.148 109 P CA 2.408 65.581 63.100 0.122 0.000 0.828 109 P CB 0.008 31.769 31.700 0.101 0.000 0.783 110 A N -0.796 122.087 122.820 0.106 0.000 2.024 110 A HA -0.129 4.191 4.320 -0.001 0.000 0.220 110 A C 2.196 179.696 177.584 -0.139 0.000 1.164 110 A CA 1.318 53.329 52.037 -0.044 0.000 0.643 110 A CB -1.470 17.631 19.000 0.168 0.000 0.806 110 A HN 0.192 nan 8.150 nan 0.000 0.451 111 L N -1.499 119.697 121.223 -0.046 0.000 2.477 111 L HA 0.100 4.440 4.340 -0.001 0.000 0.220 111 L C 2.616 179.486 176.870 0.000 0.000 1.106 111 L CA 0.432 55.226 54.840 -0.077 0.000 0.851 111 L CB -0.303 41.669 42.059 -0.144 0.000 0.994 111 L HN 0.452 nan 8.230 nan 0.000 0.462 112 G N 1.627 110.472 108.800 0.075 0.000 2.446 112 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.217 112 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.217 112 G C -0.790 174.144 174.900 0.057 0.000 1.168 112 G CA 0.798 46.002 45.100 0.175 0.000 0.771 112 G HN 0.313 nan 8.290 nan 0.000 0.551 113 P HA 0.078 nan 4.420 nan 0.000 0.252 113 P C 1.759 179.039 177.300 -0.033 0.000 1.218 113 P CA 1.562 64.657 63.100 -0.007 0.000 0.807 113 P CB 0.400 32.104 31.700 0.007 0.000 1.072 114 T N -1.864 112.652 114.554 -0.063 0.000 2.939 114 T HA 0.051 4.401 4.350 -0.001 0.000 0.254 114 T C 1.726 176.409 174.700 -0.029 0.000 1.041 114 T CA 0.966 63.030 62.100 -0.060 0.000 1.142 114 T CB -0.791 68.014 68.868 -0.105 0.000 0.874 114 T HN 0.238 nan 8.240 nan 0.000 0.452 115 I N -2.832 117.723 120.570 -0.025 0.000 4.730 115 I HA 0.402 4.572 4.170 -0.001 0.000 0.332 115 I C 1.727 177.845 176.117 0.003 0.000 1.299 115 I CA -0.350 60.944 61.300 -0.009 0.000 1.294 115 I CB 0.097 38.092 38.000 -0.009 0.000 1.317 115 I HN -0.038 nan 8.210 nan 0.000 0.457 116 L N 1.990 123.210 121.223 -0.005 0.000 2.156 116 L HA 0.100 4.439 4.340 -0.001 0.000 0.208 116 L C -0.076 176.761 176.870 -0.056 0.000 1.095 116 L CA 1.971 56.800 54.840 -0.019 0.000 0.770 116 L CB -2.244 39.782 42.059 -0.055 0.000 0.914 116 L HN 0.251 nan 8.230 nan 0.000 0.439 117 P HA -0.068 nan 4.420 nan 0.000 0.214 117 P C 1.174 178.499 177.300 0.042 0.000 1.162 117 P CA 0.791 63.862 63.100 -0.048 0.000 0.879 117 P CB 0.117 31.786 31.700 -0.051 0.000 0.786 121 Y N 1.293 121.643 120.300 0.084 0.000 2.145 121 Y HA -0.061 4.488 4.550 -0.001 0.000 0.286 121 Y C 2.293 178.236 175.900 0.072 0.000 1.145 121 Y CA 2.585 60.718 58.100 0.056 0.000 1.148 121 Y CB 0.017 38.494 38.460 0.028 0.000 0.981 121 Y HN 0.160 nan 8.280 nan 0.000 0.507 122 A N -0.295 122.704 122.820 0.298 0.000 1.898 122 A HA -0.198 4.121 4.320 -0.001 0.000 0.216 122 A C 2.133 179.738 177.584 0.035 0.000 1.181 122 A CA 1.493 53.691 52.037 0.268 0.000 0.620 122 A CB -1.469 17.799 19.000 0.447 0.000 0.819 122 A HN 0.637 nan 8.150 nan 0.000 0.442 123 F N 0.739 120.604 119.950 -0.142 0.000 2.134 123 F HA -0.119 4.408 4.527 -0.000 0.000 0.299 123 F C 2.465 178.075 175.800 -0.316 0.000 1.097 123 F CA 2.220 59.897 58.000 -0.539 0.000 1.264 123 F CB -0.668 38.256 39.000 -0.126 0.000 1.001 123 F HN 0.182 nan 8.300 nan 0.000 0.479 124 T N -0.192 114.227 114.554 -0.224 0.000 2.985 124 T HA 0.049 4.399 4.350 -0.001 0.000 0.266 124 T C 2.029 176.503 174.700 -0.377 0.000 1.076 124 T CA 0.959 62.889 62.100 -0.284 0.000 1.135 124 T CB -0.426 68.385 68.868 -0.094 0.000 0.890 124 T HN 0.349 nan 8.240 nan 0.000 0.480 125 A N 0.785 123.351 122.820 -0.423 0.000 1.930 125 A HA 0.032 4.352 4.320 -0.001 0.000 0.215 125 A C 2.093 179.448 177.584 -0.382 0.000 1.176 125 A CA 1.678 53.480 52.037 -0.392 0.000 0.632 125 A CB -0.412 18.360 19.000 -0.380 0.000 0.819 125 A HN 0.464 nan 8.150 nan 0.000 0.445 126 E N -0.997 118.890 120.200 -0.521 0.000 2.107 126 E HA -0.080 4.270 4.350 -0.001 0.000 0.191 126 E C -0.522 175.486 176.600 -0.987 0.000 0.982 126 E CA 0.851 56.802 56.400 -0.748 0.000 0.809 126 E CB -0.188 28.927 29.700 -0.975 0.000 0.756 126 E HN 0.605 nan 8.360 nan 0.000 0.459 127 Y N -0.332 119.594 120.300 -0.623 0.000 2.863 127 Y HA 0.330 4.880 4.550 -0.001 0.000 0.348 127 Y C -1.955 173.694 175.900 -0.418 0.000 1.028 127 Y CA -2.751 55.027 58.100 -0.537 0.000 1.213 127 Y CB 1.465 39.474 38.460 -0.752 0.000 1.120 127 Y HN 0.073 nan 8.280 nan 0.000 0.598 128 P HA -0.080 nan 4.420 nan 0.000 0.225 128 P C 1.084 178.322 177.300 -0.102 0.000 1.148 128 P CA 1.235 64.243 63.100 -0.153 0.000 0.779 128 P CB 0.339 31.960 31.700 -0.130 0.000 0.780 129 R N -1.004 119.449 120.500 -0.079 0.000 2.317 129 R HA 0.309 4.649 4.340 -0.001 0.000 0.208 129 R C 0.736 177.004 176.300 -0.053 0.000 0.914 129 R CA -0.187 55.879 56.100 -0.056 0.000 1.060 129 R CB 0.059 30.335 30.300 -0.041 0.000 1.015 129 R HN 0.106 nan 8.270 nan 0.000 0.498 130 A N 0.483 123.258 122.820 -0.075 0.000 2.340 130 A HA 0.379 4.698 4.320 -0.001 0.000 0.268 130 A C -0.262 177.324 177.584 0.004 0.000 1.100 130 A CA -0.135 51.882 52.037 -0.034 0.000 0.803 130 A CB 1.093 20.059 19.000 -0.056 0.000 1.043 130 A HN 0.081 nan 8.150 nan 0.000 0.488 131 S N 1.554 117.274 115.700 0.033 0.000 2.774 131 S HA 0.468 4.938 4.470 -0.001 0.000 0.297 131 S C -0.929 173.695 174.600 0.040 0.000 1.143 131 S CA -0.522 57.694 58.200 0.027 0.000 1.090 131 S CB 0.302 63.504 63.200 0.004 0.000 1.019 131 S HN 0.699 nan 8.310 nan 0.000 0.482 132 V N 5.202 125.155 119.914 0.065 0.000 2.432 132 V HA 0.367 4.486 4.120 -0.001 0.000 0.271 132 V C 0.576 176.703 176.094 0.054 0.000 1.046 132 V CA -0.529 61.805 62.300 0.056 0.000 0.945 132 V CB 1.093 32.976 31.823 0.100 0.000 0.992 132 V HN 0.864 nan 8.190 nan 0.000 0.471 133 E N 4.835 125.049 120.200 0.024 0.000 2.130 133 E HA 0.303 4.653 4.350 -0.001 0.000 0.284 133 E C -1.293 175.357 176.600 0.084 0.000 1.018 133 E CA -0.517 55.906 56.400 0.039 0.000 0.817 133 E CB 0.782 30.477 29.700 -0.009 0.000 1.078 133 E HN 0.599 nan 8.360 nan 0.000 0.396 134 F N 5.013 124.942 119.950 -0.035 0.000 2.436 134 F HA 0.486 5.013 4.527 -0.001 0.000 0.340 134 F C -0.644 175.141 175.800 -0.025 0.000 1.113 134 F CA -0.698 57.281 58.000 -0.035 0.000 1.022 134 F CB 0.821 39.817 39.000 -0.006 0.000 1.128 134 F HN 0.367 nan 8.300 nan 0.000 0.466 135 R N 4.939 124.975 120.500 -0.774 0.000 2.575 135 R HA 0.325 4.664 4.340 -0.001 0.000 0.293 135 R C -1.335 174.489 176.300 -0.794 0.000 0.983 135 R CA -0.977 54.727 56.100 -0.661 0.000 0.887 135 R CB 2.405 32.525 30.300 -0.300 0.000 1.184 135 R HN 0.685 nan 8.270 nan 0.000 0.445 136 E N 1.286 121.127 120.200 -0.598 0.000 2.204 136 E HA 0.305 4.654 4.350 -0.001 0.000 0.276 136 E C -0.962 175.561 176.600 -0.127 0.000 0.974 136 E CA -0.564 55.656 56.400 -0.301 0.000 0.815 136 E CB 1.546 31.154 29.700 -0.154 0.000 1.119 136 E HN 0.307 nan 8.360 nan 0.000 0.393 137 D N 0.363 120.754 120.400 -0.015 0.000 2.622 137 D HA 0.125 4.765 4.640 -0.001 0.000 0.255 137 D C -0.956 175.424 176.300 0.134 0.000 1.246 137 D CA -0.404 53.619 54.000 0.039 0.000 0.795 137 D CB 1.808 42.619 40.800 0.019 0.000 1.369 137 D HN 0.454 nan 8.370 nan 0.000 0.425 138 T N -1.181 113.425 114.554 0.087 0.000 2.856 138 T HA 0.070 4.420 4.350 -0.001 0.000 0.306 138 T C 1.352 176.115 174.700 0.104 0.000 1.062 138 T CA 0.021 62.154 62.100 0.057 0.000 1.083 138 T CB 1.126 70.002 68.868 0.014 0.000 0.984 138 T HN 0.494 nan 8.240 nan 0.000 0.542 139 Q N 1.299 121.089 119.800 -0.016 0.000 2.065 139 Q HA -0.323 4.017 4.340 -0.001 0.000 0.213 139 Q C 1.844 177.939 176.000 0.159 0.000 1.012 139 Q CA 2.479 58.321 55.803 0.066 0.000 0.876 139 Q CB -0.229 28.438 28.738 -0.118 0.000 0.954 139 Q HN 0.772 nan 8.270 nan 0.000 0.413 140 N N -0.410 118.335 118.700 0.075 0.000 2.300 140 N HA -0.049 4.691 4.740 -0.001 0.000 0.179 140 N C 1.720 177.285 175.510 0.091 0.000 1.016 140 N CA 0.841 53.937 53.050 0.076 0.000 0.876 140 N CB -0.122 38.384 38.487 0.031 0.000 0.979 140 N HN 0.256 nan 8.380 nan 0.000 0.432 141 R N 0.768 121.316 120.500 0.080 0.000 2.075 141 R HA 0.028 4.367 4.340 -0.001 0.000 0.232 141 R C 2.282 178.636 176.300 0.090 0.000 1.126 141 R CA 0.596 56.736 56.100 0.066 0.000 0.963 141 R CB -0.393 29.932 30.300 0.042 0.000 0.858 141 R HN 0.152 nan 8.270 nan 0.000 0.435 142 L N 0.972 122.278 121.223 0.137 0.000 2.046 142 L HA -0.200 4.140 4.340 -0.001 0.000 0.208 142 L C 2.646 179.637 176.870 0.201 0.000 1.077 142 L CA 1.470 56.401 54.840 0.150 0.000 0.747 142 L CB -0.183 42.010 42.059 0.223 0.000 0.896 142 L HN 0.082 nan 8.230 nan 0.000 0.432 143 R N -0.992 119.696 120.500 0.314 0.000 2.081 143 R HA -0.170 4.170 4.340 -0.001 0.000 0.235 143 R C 1.991 178.446 176.300 0.257 0.000 1.131 143 R CA 2.107 58.471 56.100 0.441 0.000 0.960 143 R CB -0.408 30.100 30.300 0.347 0.000 0.856 143 R HN 0.327 nan 8.270 nan 0.000 0.436 144 T N 0.756 115.397 114.554 0.145 0.000 2.777 144 T HA -0.125 4.224 4.350 -0.001 0.000 0.266 144 T C 1.710 176.436 174.700 0.043 0.000 1.040 144 T CA 1.495 63.643 62.100 0.079 0.000 1.141 144 T CB -0.096 68.802 68.868 0.050 0.000 0.868 144 T HN 0.421 nan 8.240 nan 0.000 0.444 145 Q N 0.141 119.961 119.800 0.033 0.000 2.046 145 Q HA -0.006 4.334 4.340 -0.001 0.000 0.200 145 Q C 2.307 178.287 176.000 -0.033 0.000 0.975 145 Q CA 1.018 56.816 55.803 -0.008 0.000 0.836 145 Q CB -0.302 28.425 28.738 -0.019 0.000 0.896 145 Q HN 0.289 nan 8.270 nan 0.000 0.428 146 L N 1.209 122.408 121.223 -0.041 0.000 2.027 146 L HA -0.171 4.169 4.340 -0.001 0.000 0.206 146 L C 1.756 178.570 176.870 -0.093 0.000 1.074 146 L CA 1.857 56.625 54.840 -0.121 0.000 0.745 146 L CB -0.206 41.682 42.059 -0.285 0.000 0.898 146 L HN 0.152 nan 8.230 nan 0.000 0.433 147 E N -0.987 119.194 120.200 -0.031 0.000 2.208 147 E HA -0.089 4.261 4.350 -0.001 0.000 0.193 147 E C 2.019 178.557 176.600 -0.104 0.000 0.988 147 E CA 0.745 57.087 56.400 -0.096 0.000 0.828 147 E CB -0.400 29.270 29.700 -0.050 0.000 0.763 147 E HN 0.653 nan 8.360 nan 0.000 0.478 148 G N 0.377 109.146 108.800 -0.052 0.000 2.471 148 G HA2 -0.052 3.908 3.960 -0.001 0.000 0.219 148 G HA3 -0.052 3.908 3.960 -0.001 0.000 0.219 148 G C 1.184 176.058 174.900 -0.044 0.000 1.125 148 G CA 0.556 45.629 45.100 -0.044 0.000 0.775 148 G HN 0.432 nan 8.290 nan 0.000 0.548 149 G N -0.307 108.463 108.800 -0.049 0.000 2.157 149 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.239 149 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.239 149 G C 0.816 175.686 174.900 -0.050 0.000 0.982 149 G CA 0.630 45.703 45.100 -0.045 0.000 0.650 149 G HN 0.531 nan 8.290 nan 0.000 0.527 150 E N -0.662 119.507 120.200 -0.052 0.000 2.230 150 E HA 0.268 4.618 4.350 -0.001 0.000 0.192 150 E C 0.977 177.535 176.600 -0.071 0.000 0.987 150 E CA 0.379 56.747 56.400 -0.054 0.000 0.841 150 E CB 0.327 29.999 29.700 -0.045 0.000 0.783 150 E HN 0.522 nan 8.360 nan 0.000 0.481 151 L N 0.686 121.858 121.223 -0.085 0.000 2.346 151 L HA 0.206 4.546 4.340 -0.001 0.000 0.276 151 L C 0.007 176.804 176.870 -0.122 0.000 1.006 151 L CA -0.539 54.233 54.840 -0.113 0.000 0.817 151 L CB 1.890 43.874 42.059 -0.125 0.000 1.272 151 L HN -0.127 nan 8.230 nan 0.000 0.421 152 D N 0.741 121.050 120.400 -0.151 0.000 2.103 152 D HA -0.029 4.611 4.640 -0.001 0.000 0.199 152 D C 0.252 176.459 176.300 -0.155 0.000 0.978 152 D CA 1.257 55.158 54.000 -0.165 0.000 0.829 152 D CB 0.353 41.026 40.800 -0.213 0.000 0.981 152 D HN 0.289 nan 8.370 nan 0.000 0.464 153 V N -3.497 116.308 119.914 -0.182 0.000 3.159 153 V HA 0.902 5.022 4.120 -0.001 0.000 0.308 153 V C -1.421 174.587 176.094 -0.144 0.000 1.190 153 V CA -1.305 60.929 62.300 -0.110 0.000 1.037 153 V CB 1.903 33.683 31.823 -0.072 0.000 1.060 153 V HN 0.014 nan 8.190 nan 0.000 0.437 154 A N 2.492 125.238 122.820 -0.124 0.000 2.469 154 A HA 0.941 5.260 4.320 -0.001 0.000 0.299 154 A C -1.173 176.354 177.584 -0.095 0.000 1.098 154 A CA -0.748 51.202 52.037 -0.145 0.000 0.737 154 A CB 1.751 20.619 19.000 -0.219 0.000 1.312 154 A HN 0.901 nan 8.150 nan 0.000 0.414 155 I N 2.351 122.851 120.570 -0.116 0.000 2.330 155 I HA 0.540 4.709 4.170 -0.001 0.000 0.289 155 I C -0.157 175.765 176.117 -0.324 0.000 1.001 155 I CA -0.455 60.777 61.300 -0.113 0.000 1.193 155 I CB 0.494 38.481 38.000 -0.022 0.000 1.345 155 I HN 0.610 nan 8.210 nan 0.000 0.461 156 V N 3.804 123.518 119.914 -0.333 0.000 3.147 156 V HA 0.561 4.681 4.120 -0.001 0.000 0.306 156 V C -1.037 174.923 176.094 -0.223 0.000 1.209 156 V CA -1.071 60.904 62.300 -0.542 0.000 1.023 156 V CB 1.800 33.364 31.823 -0.432 0.000 1.059 156 V HN 0.433 nan 8.190 nan 0.000 0.435 157 Y N 0.361 120.742 120.300 0.136 0.000 2.397 157 Y HA 0.395 4.944 4.550 -0.001 0.000 0.335 157 Y C 0.925 176.894 175.900 0.116 0.000 1.213 157 Y CA 0.125 58.304 58.100 0.131 0.000 1.391 157 Y CB 0.374 38.923 38.460 0.149 0.000 1.293 157 Y HN 0.836 nan 8.280 nan 0.000 0.557 158 D N 3.550 124.085 120.400 0.226 0.000 2.608 158 D HA 0.228 4.867 4.640 -0.001 0.000 0.224 158 D C -1.262 175.109 176.300 0.118 0.000 1.123 158 D CA 0.348 54.432 54.000 0.140 0.000 1.030 158 D CB -0.847 40.006 40.800 0.089 0.000 1.093 158 D HN 0.421 nan 8.370 nan 0.000 0.497 159 L N 1.404 122.714 121.223 0.145 0.000 2.431 159 L HA 0.271 4.610 4.340 -0.001 0.000 0.266 159 L C 0.103 177.007 176.870 0.058 0.000 0.978 159 L CA -1.018 53.873 54.840 0.084 0.000 0.822 159 L CB 2.131 44.230 42.059 0.067 0.000 1.310 159 L HN -0.040 nan 8.230 nan 0.000 0.409 160 D N 2.168 122.572 120.400 0.008 0.000 2.702 160 D HA -0.193 4.447 4.640 -0.001 0.000 0.233 160 D C -0.405 175.831 176.300 -0.106 0.000 1.164 160 D CA 1.069 55.045 54.000 -0.040 0.000 0.638 160 D CB -0.759 40.021 40.800 -0.033 0.000 1.041 160 D HN 0.258 nan 8.370 nan 0.000 0.422 161 L N -0.069 121.077 121.223 -0.129 0.000 2.379 161 L HA 0.233 4.573 4.340 -0.001 0.000 0.269 161 L C 1.237 177.873 176.870 -0.391 0.000 1.084 161 L CA -0.547 54.108 54.840 -0.308 0.000 0.802 161 L CB 1.492 43.449 42.059 -0.171 0.000 1.175 161 L HN -0.026 nan 8.230 nan 0.000 0.448 162 S N 2.623 117.884 115.700 -0.730 0.000 2.552 162 S HA 0.088 4.558 4.470 -0.001 0.000 0.289 162 S C -1.269 173.168 174.600 -0.272 0.000 1.304 162 S CA -1.015 56.873 58.200 -0.519 0.000 1.063 162 S CB 0.642 63.446 63.200 -0.660 0.000 0.848 162 S HN 0.448 nan 8.310 nan 0.000 0.499 163 P HA -0.088 nan 4.420 nan 0.000 0.225 163 P C 0.271 177.542 177.300 -0.048 0.000 1.148 163 P CA 0.974 64.029 63.100 -0.075 0.000 0.779 163 P CB -0.203 31.464 31.700 -0.055 0.000 0.780 164 E N -2.385 117.801 120.200 -0.024 0.000 2.445 164 E HA 0.009 4.359 4.350 -0.001 0.000 0.189 164 E C -0.128 176.488 176.600 0.027 0.000 1.069 164 E CA -0.237 56.148 56.400 -0.026 0.000 0.871 164 E CB -0.393 29.323 29.700 0.027 0.000 0.991 164 E HN 0.161 nan 8.360 nan 0.000 0.481 165 W N 2.355 123.533 121.300 -0.205 0.000 2.417 165 W HA 0.348 5.008 4.660 -0.001 0.000 0.317 165 W C 0.268 176.550 176.519 -0.396 0.000 1.121 165 W CA -1.306 55.873 57.345 -0.277 0.000 1.208 165 W CB 0.782 30.143 29.460 -0.165 0.000 1.253 165 W HN -0.020 nan 8.180 nan 0.000 0.533 166 Q N 1.580 121.077 119.800 -0.505 0.000 2.259 166 Q HA 0.507 4.847 4.340 -0.001 0.000 0.249 166 Q C 0.242 175.681 176.000 -0.935 0.000 0.914 166 Q CA -0.074 55.275 55.803 -0.757 0.000 0.904 166 Q CB 1.647 29.685 28.738 -1.166 0.000 1.213 166 Q HN 0.494 nan 8.270 nan 0.000 0.428 167 T N -2.004 112.214 114.554 -0.561 0.000 2.916 167 T HA 0.595 4.944 4.350 -0.001 0.000 0.305 167 T C -1.060 173.561 174.700 -0.133 0.000 1.119 167 T CA -0.864 61.046 62.100 -0.316 0.000 1.008 167 T CB 1.652 70.460 68.868 -0.100 0.000 1.129 167 T HN 0.403 nan 8.240 nan 0.000 0.480 168 V N 2.292 122.221 119.914 0.026 0.000 2.531 168 V HA 0.762 4.881 4.120 -0.001 0.000 0.301 168 V C -2.817 173.317 176.094 0.067 0.000 1.034 168 V CA -2.546 59.804 62.300 0.085 0.000 0.865 168 V CB 1.841 33.767 31.823 0.173 0.000 0.995 168 V HN 0.914 nan 8.190 nan 0.000 0.424 169 P HA 0.234 nan 4.420 nan 0.000 0.267 169 P C -0.582 176.736 177.300 0.030 0.000 1.200 169 P CA 0.153 63.276 63.100 0.037 0.000 0.772 169 P CB 1.057 32.775 31.700 0.031 0.000 0.855 173 R N 2.307 122.844 120.500 0.062 0.000 2.680 173 R HA 0.595 4.934 4.340 -0.001 0.000 0.269 173 R C -1.087 175.247 176.300 0.056 0.000 1.026 173 R CA -1.130 55.005 56.100 0.058 0.000 0.889 173 R CB 1.451 31.792 30.300 0.068 0.000 1.241 173 R HN 0.533 nan 8.270 nan 0.000 0.463 174 E N 2.733 122.967 120.200 0.057 0.000 2.384 174 E HA 0.120 4.470 4.350 -0.001 0.000 0.266 174 E C -1.798 174.849 176.600 0.078 0.000 1.012 174 E CA -1.440 54.999 56.400 0.066 0.000 0.901 174 E CB 0.606 30.341 29.700 0.058 0.000 0.967 174 E HN 0.324 nan 8.360 nan 0.000 0.435 178 V N 5.526 125.496 119.914 0.093 0.000 2.577 178 V HA 0.831 4.950 4.120 -0.001 0.000 0.303 178 V C -1.432 174.693 176.094 0.051 0.000 1.042 178 V CA -0.219 62.111 62.300 0.051 0.000 0.872 178 V CB 1.683 33.523 31.823 0.029 0.000 0.998 178 V HN 0.739 nan 8.190 nan 0.000 0.423 179 L N 5.650 126.878 121.223 0.008 0.000 2.323 179 L HA 0.885 5.225 4.340 -0.001 0.000 0.265 179 L C 0.861 177.755 176.870 0.040 0.000 1.012 179 L CA -0.470 54.363 54.840 -0.012 0.000 0.820 179 L CB 1.966 43.950 42.059 -0.124 0.000 1.334 179 L HN 0.752 nan 8.230 nan 0.000 0.427 180 G N -0.381 108.466 108.800 0.079 0.000 2.507 180 G HA2 0.421 4.381 3.960 -0.001 0.000 0.271 180 G HA3 0.421 4.381 3.960 -0.001 0.000 0.271 180 G C 0.800 175.745 174.900 0.076 0.000 1.189 180 G CA 0.086 45.230 45.100 0.073 0.000 0.859 180 G HN 0.849 nan 8.290 nan 0.000 0.542 181 A N 0.299 123.151 122.820 0.053 0.000 2.125 181 A HA -0.028 4.291 4.320 -0.001 0.000 0.219 181 A C 2.003 179.614 177.584 0.045 0.000 1.156 181 A CA 2.016 54.080 52.037 0.044 0.000 0.671 181 A CB -0.265 18.753 19.000 0.031 0.000 0.794 181 A HN 0.727 nan 8.150 nan 0.000 0.459 182 E N -0.827 119.403 120.200 0.050 0.000 2.385 182 E HA 0.023 4.373 4.350 -0.001 0.000 0.194 182 E C 0.768 177.383 176.600 0.025 0.000 1.013 182 E CA 0.431 56.848 56.400 0.028 0.000 0.866 182 E CB -0.792 28.919 29.700 0.018 0.000 0.832 182 E HN 0.736 nan 8.360 nan 0.000 0.500 183 H N 1.882 120.938 119.070 -0.024 0.000 2.848 183 H HA 0.063 4.619 4.556 -0.001 0.000 0.341 183 H C -1.440 173.844 175.328 -0.073 0.000 1.060 183 H CA -1.387 54.626 56.048 -0.058 0.000 1.444 183 H CB 1.008 30.732 29.762 -0.062 0.000 1.446 183 H HN -0.151 nan 8.280 nan 0.000 0.583 184 P HA -0.228 nan 4.420 nan 0.000 0.217 184 P C 0.973 178.288 177.300 0.025 0.000 1.148 184 P CA 1.353 64.369 63.100 -0.139 0.000 0.834 184 P CB 0.247 31.819 31.700 -0.214 0.000 0.783 185 L N -2.114 119.236 121.223 0.212 0.000 2.592 185 L HA 0.192 4.532 4.340 -0.001 0.000 0.227 185 L C 2.267 179.173 176.870 0.060 0.000 1.127 185 L CA 0.282 55.188 54.840 0.111 0.000 0.884 185 L CB -0.588 41.507 42.059 0.061 0.000 1.065 185 L HN -0.069 nan 8.230 nan 0.000 0.457 186 A N 0.523 123.393 122.820 0.083 0.000 1.898 186 A HA -0.068 4.251 4.320 -0.001 0.000 0.216 186 A C 2.054 179.653 177.584 0.025 0.000 1.181 186 A CA 1.661 53.726 52.037 0.046 0.000 0.620 186 A CB -0.650 18.387 19.000 0.061 0.000 0.819 186 A HN 0.398 nan 8.150 nan 0.000 0.442 187 G N -1.178 107.636 108.800 0.023 0.000 3.314 187 G HA2 0.404 4.364 3.960 -0.001 0.000 0.238 187 G HA3 0.404 4.364 3.960 -0.001 0.000 0.238 187 G C 0.015 174.920 174.900 0.009 0.000 1.184 187 G CA 0.179 45.287 45.100 0.013 0.000 0.806 187 G HN 0.267 nan 8.290 nan 0.000 0.536 188 V N 0.131 120.050 119.914 0.008 0.000 2.612 188 V HA 0.233 4.353 4.120 -0.001 0.000 0.301 188 V C 0.898 176.992 176.094 -0.000 0.000 1.046 188 V CA -0.531 61.771 62.300 0.003 0.000 0.946 188 V CB 1.784 33.609 31.823 0.004 0.000 1.003 188 V HN 0.166 nan 8.190 nan 0.000 0.459 189 D N 2.967 123.366 120.400 -0.001 0.000 2.120 189 D HA -0.038 4.602 4.640 -0.001 0.000 0.191 189 D C 0.949 177.249 176.300 -0.002 0.000 0.994 189 D CA 1.962 55.961 54.000 -0.001 0.000 0.838 189 D CB -0.288 40.512 40.800 -0.001 0.000 0.976 189 D HN 0.703 nan 8.370 nan 0.000 0.447 190 G N -0.266 108.532 108.800 -0.004 0.000 2.940 190 G HA2 0.449 4.408 3.960 -0.001 0.000 0.164 190 G HA3 0.449 4.408 3.960 -0.001 0.000 0.164 190 G C -2.415 172.481 174.900 -0.007 0.000 1.326 190 G CA -0.599 44.499 45.100 -0.003 0.000 1.020 190 G HN 0.049 nan 8.290 nan 0.000 0.586 191 P HA 0.223 nan 4.420 nan 0.000 0.270 191 P C 0.033 177.321 177.300 -0.020 0.000 1.223 191 P CA -0.074 63.021 63.100 -0.008 0.000 0.785 191 P CB 1.027 32.726 31.700 -0.002 0.000 0.923 192 V N -0.294 119.602 119.914 -0.030 0.000 2.465 192 V HA 0.390 4.509 4.120 -0.001 0.000 0.279 192 V C 0.449 176.515 176.094 -0.047 0.000 1.045 192 V CA -0.921 61.347 62.300 -0.053 0.000 0.938 192 V CB 0.789 32.554 31.823 -0.096 0.000 0.986 192 V HN 0.466 nan 8.190 nan 0.000 0.467 193 R N 3.329 123.799 120.500 -0.049 0.000 2.288 193 R HA 0.237 4.576 4.340 -0.001 0.000 0.330 193 R C 0.773 177.032 176.300 -0.069 0.000 1.069 193 R CA -0.518 55.558 56.100 -0.041 0.000 0.941 193 R CB 0.882 31.161 30.300 -0.035 0.000 0.998 193 R HN 0.924 nan 8.270 nan 0.000 0.452 194 L N 5.341 126.542 121.223 -0.037 0.000 2.141 194 L HA -0.017 4.322 4.340 -0.001 0.000 0.209 194 L C 1.987 178.819 176.870 -0.063 0.000 1.094 194 L CA 2.116 56.930 54.840 -0.043 0.000 0.763 194 L CB -0.420 41.689 42.059 0.083 0.000 0.908 194 L HN 0.835 nan 8.230 nan 0.000 0.437 195 A N -0.974 121.840 122.820 -0.010 0.000 2.019 195 A HA -0.204 4.116 4.320 -0.001 0.000 0.219 195 A C 1.804 179.203 177.584 -0.308 0.000 1.164 195 A CA 1.664 53.608 52.037 -0.155 0.000 0.644 195 A CB -0.710 18.280 19.000 -0.017 0.000 0.805 195 A HN 0.498 nan 8.150 nan 0.000 0.449 196 D N -0.393 119.887 120.400 -0.201 0.000 2.351 196 D HA -0.047 4.593 4.640 -0.001 0.000 0.216 196 D C 1.450 177.652 176.300 -0.162 0.000 0.968 196 D CA 0.726 54.635 54.000 -0.153 0.000 0.899 196 D CB -0.073 40.676 40.800 -0.084 0.000 0.907 196 D HN 0.494 nan 8.370 nan 0.000 0.514 197 L N -0.123 120.881 121.223 -0.365 0.000 2.590 197 L HA 0.255 4.595 4.340 -0.001 0.000 0.227 197 L C 1.032 177.639 176.870 -0.438 0.000 1.099 197 L CA -0.275 54.312 54.840 -0.423 0.000 0.872 197 L CB 0.046 41.416 42.059 -1.149 0.000 1.088 197 L HN -0.138 nan 8.230 nan 0.000 0.479 198 A N 0.403 122.718 122.820 -0.841 0.000 2.555 198 A HA 0.050 4.369 4.320 -0.001 0.000 0.233 198 A C 1.019 178.385 177.584 -0.363 0.000 1.060 198 A CA 0.337 51.863 52.037 -0.851 0.000 0.759 198 A CB 0.203 18.589 19.000 -1.023 0.000 0.995 198 A HN 0.481 nan 8.150 nan 0.000 0.506 199 E N -1.132 118.969 120.200 -0.164 0.000 4.520 199 E HA -0.151 4.199 4.350 -0.001 0.000 0.303 199 E C -0.033 176.499 176.600 -0.113 0.000 0.697 199 E CA 2.005 58.306 56.400 -0.165 0.000 1.710 199 E CB -1.721 27.797 29.700 -0.303 0.000 1.812 199 E HN 0.896 nan 8.360 nan 0.000 0.436 200 H N 1.762 120.921 119.070 0.148 0.000 2.548 200 H HA 0.299 4.855 4.556 -0.001 0.000 0.331 200 H C -1.717 173.859 175.328 0.412 0.000 1.093 200 H CA -1.315 54.901 56.048 0.280 0.000 1.367 200 H CB 0.579 30.558 29.762 0.362 0.000 1.455 200 H HN 0.056 nan 8.280 nan 0.000 0.519 204 L N 4.802 125.918 121.223 -0.177 0.000 2.265 204 L HA 0.543 4.882 4.340 -0.001 0.000 0.288 204 L C -0.231 176.543 176.870 -0.160 0.000 1.058 204 L CA -0.781 53.947 54.840 -0.186 0.000 0.809 204 L CB 1.368 43.342 42.059 -0.142 0.000 1.179 204 L HN 0.715 nan 8.230 nan 0.000 0.429 205 L N 5.284 126.405 121.223 -0.169 0.000 2.433 205 L HA 0.123 4.462 4.340 -0.001 0.000 0.284 205 L C -0.028 176.788 176.870 -0.089 0.000 1.120 205 L CA 0.283 55.041 54.840 -0.138 0.000 0.879 205 L CB 0.140 42.102 42.059 -0.161 0.000 1.232 205 L HN 0.459 nan 8.230 nan 0.000 0.454 206 D N 5.013 125.365 120.400 -0.079 0.000 2.563 206 D HA 0.413 5.053 4.640 -0.001 0.000 0.222 206 D C -0.629 175.644 176.300 -0.046 0.000 1.145 206 D CA 0.043 54.006 54.000 -0.061 0.000 1.001 206 D CB 0.379 41.143 40.800 -0.060 0.000 1.049 206 D HN 0.553 nan 8.370 nan 0.000 0.515 207 A N 3.798 126.596 122.820 -0.037 0.000 2.815 207 A HA 0.484 4.803 4.320 -0.001 0.000 0.318 207 A C -2.590 174.950 177.584 -0.075 0.000 1.186 207 A CA -1.394 50.622 52.037 -0.035 0.000 0.754 207 A CB 0.835 19.849 19.000 0.024 0.000 1.151 207 A HN 0.231 nan 8.150 nan 0.000 0.452 208 P HA 0.009 nan 4.420 nan 0.000 0.261 208 P C -1.867 175.268 177.300 -0.275 0.000 1.173 208 P CA -0.286 62.734 63.100 -0.134 0.000 0.760 208 P CB 0.608 32.241 31.700 -0.112 0.000 0.783 209 P HA -0.024 nan 4.420 nan 0.000 0.257 209 P C 0.988 178.255 177.300 -0.054 0.000 1.281 209 P CA 0.351 63.408 63.100 -0.072 0.000 0.826 209 P CB 0.046 31.752 31.700 0.011 0.000 1.237 210 S N -0.382 115.274 115.700 -0.072 0.000 2.382 210 S HA -0.156 4.313 4.470 -0.001 0.000 0.228 210 S C 1.756 176.353 174.600 -0.006 0.000 1.027 210 S CA 1.913 60.073 58.200 -0.067 0.000 0.991 210 S CB -1.907 61.267 63.200 -0.042 0.000 0.823 210 S HN 0.148 nan 8.310 nan 0.000 0.469 211 T N 3.180 117.717 114.554 -0.029 0.000 2.622 211 T HA -0.105 4.244 4.350 -0.001 0.000 0.266 211 T C 1.758 176.441 174.700 -0.028 0.000 1.047 211 T CA 1.651 63.730 62.100 -0.035 0.000 1.159 211 T CB -0.742 68.098 68.868 -0.047 0.000 0.863 211 T HN 0.435 nan 8.240 nan 0.000 0.422 212 N N 0.629 119.318 118.700 -0.019 0.000 2.166 212 N HA -0.125 4.614 4.740 -0.001 0.000 0.186 212 N C 1.724 177.226 175.510 -0.013 0.000 1.019 212 N CA 0.972 54.008 53.050 -0.023 0.000 0.856 212 N CB -0.683 37.794 38.487 -0.016 0.000 0.993 212 N HN 0.580 nan 8.380 nan 0.000 0.426 213 H N 0.829 119.855 119.070 -0.073 0.000 2.353 213 H HA 0.080 4.635 4.556 -0.001 0.000 0.300 213 H C 0.715 176.000 175.328 -0.071 0.000 1.090 213 H CA 1.079 57.083 56.048 -0.074 0.000 1.327 213 H CB -0.048 29.659 29.762 -0.092 0.000 1.383 213 H HN 0.117 nan 8.280 nan 0.000 0.508 217 V N 0.934 120.666 119.914 -0.304 0.000 2.407 217 V HA -0.199 3.920 4.120 -0.001 0.000 0.248 217 V C 2.482 178.431 176.094 -0.241 0.000 1.055 217 V CA 1.996 64.142 62.300 -0.257 0.000 1.049 217 V CB -0.591 31.058 31.823 -0.290 0.000 0.662 217 V HN 0.529 nan 8.190 nan 0.000 0.455 218 C N -0.796 118.303 119.300 -0.335 0.000 2.453 218 C HA -0.085 4.374 4.460 -0.001 0.000 0.277 218 C C 2.906 177.509 174.990 -0.645 0.000 1.262 218 C CA 0.480 59.072 59.018 -0.708 0.000 1.718 218 C CB -1.100 26.139 27.740 -0.835 0.000 2.031 218 C HN 0.459 nan 8.230 nan 0.000 0.480 219 R N 1.004 121.281 120.500 -0.372 0.000 2.115 219 R HA -0.139 4.201 4.340 -0.001 0.000 0.239 219 R C 2.088 178.302 176.300 -0.143 0.000 1.133 219 R CA 1.474 57.446 56.100 -0.214 0.000 0.935 219 R CB -0.870 29.343 30.300 -0.145 0.000 0.853 219 R HN 0.556 nan 8.270 nan 0.000 0.433 220 E N 0.140 120.262 120.200 -0.130 0.000 2.147 220 E HA -0.175 4.175 4.350 -0.001 0.000 0.199 220 E C 1.467 178.044 176.600 -0.038 0.000 1.005 220 E CA 1.481 57.837 56.400 -0.074 0.000 0.810 220 E CB -0.152 29.505 29.700 -0.071 0.000 0.736 220 E HN 0.339 nan 8.360 nan 0.000 0.460 221 A N -0.455 122.335 122.820 -0.049 0.000 2.259 221 A HA 0.288 4.607 4.320 -0.001 0.000 0.208 221 A C 1.452 179.148 177.584 0.186 0.000 1.201 221 A CA 0.921 53.009 52.037 0.085 0.000 0.824 221 A CB -0.298 18.828 19.000 0.210 0.000 0.838 221 A HN 0.241 nan 8.150 nan 0.000 0.485 222 G N -0.888 107.951 108.800 0.065 0.000 2.221 222 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.265 222 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.265 222 G C -0.081 174.951 174.900 0.220 0.000 1.041 222 G CA 0.739 45.900 45.100 0.102 0.000 0.807 222 G HN 1.524 nan 8.290 nan 0.000 0.502 223 F N -2.542 117.415 119.950 0.012 0.000 2.692 223 F HA 0.896 5.422 4.527 -0.001 0.000 0.320 223 F C -0.272 175.549 175.800 0.035 0.000 1.123 223 F CA -1.949 56.066 58.000 0.024 0.000 0.961 223 F CB 1.018 40.040 39.000 0.036 0.000 1.383 223 F HN 0.656 nan 8.300 nan 0.000 0.483 224 A N 2.348 125.289 122.820 0.200 0.000 2.288 224 A HA 0.761 5.081 4.320 -0.001 0.000 0.320 224 A C -2.680 175.097 177.584 0.321 0.000 1.217 224 A CA -1.758 50.340 52.037 0.102 0.000 0.840 224 A CB -0.030 19.010 19.000 0.067 0.000 1.179 224 A HN 0.597 nan 8.150 nan 0.000 0.504 225 P HA 0.148 nan 4.420 nan 0.000 0.269 225 P C -0.683 176.746 177.300 0.215 0.000 1.209 225 P CA -0.123 63.226 63.100 0.416 0.000 0.776 225 P CB 0.572 32.420 31.700 0.246 0.000 0.876 226 R N 1.209 121.836 120.500 0.213 0.000 2.608 226 R HA 0.246 4.585 4.340 -0.001 0.000 0.277 226 R C 0.038 176.362 176.300 0.040 0.000 1.341 226 R CA -0.553 55.610 56.100 0.105 0.000 1.199 226 R CB -0.009 30.355 30.300 0.107 0.000 1.156 226 R HN 0.316 nan 8.270 nan 0.000 0.558 227 V N 2.858 122.763 119.914 -0.015 0.000 2.415 227 V HA 0.205 4.325 4.120 -0.001 0.000 0.267 227 V C 1.031 177.068 176.094 -0.096 0.000 1.042 227 V CA 0.379 62.635 62.300 -0.074 0.000 1.000 227 V CB 0.738 32.505 31.823 -0.094 0.000 1.015 227 V HN 0.827 nan 8.190 nan 0.000 0.478 228 A N 6.011 128.765 122.820 -0.111 0.000 1.898 228 A HA 0.271 4.591 4.320 -0.001 0.000 0.214 228 A C 0.537 177.778 177.584 -0.573 0.000 1.183 228 A CA 0.913 52.789 52.037 -0.268 0.000 0.622 228 A CB -0.073 18.862 19.000 -0.108 0.000 0.824 228 A HN 0.895 nan 8.150 nan 0.000 0.444 229 Y N -2.030 118.280 120.300 0.016 0.000 2.534 229 Y HA 0.646 5.195 4.550 -0.001 0.000 0.345 229 Y C 0.033 175.899 175.900 -0.057 0.000 1.031 229 Y CA -0.844 57.279 58.100 0.038 0.000 1.022 229 Y CB 1.582 40.161 38.460 0.198 0.000 1.292 229 Y HN 0.124 nan 8.280 nan 0.000 0.459 230 R N 0.716 121.255 120.500 0.064 0.000 2.670 230 R HA 0.807 5.147 4.340 -0.001 0.000 0.289 230 R C -1.267 174.980 176.300 -0.088 0.000 0.965 230 R CA -0.579 55.499 56.100 -0.036 0.000 0.899 230 R CB 2.114 32.392 30.300 -0.038 0.000 1.173 230 R HN 0.783 nan 8.270 nan 0.000 0.456 231 T N 0.475 114.952 114.554 -0.129 0.000 2.942 231 T HA 0.435 4.785 4.350 -0.001 0.000 0.327 231 T C -0.420 174.214 174.700 -0.109 0.000 1.360 231 T CA -0.073 61.933 62.100 -0.157 0.000 1.055 231 T CB 1.664 70.359 68.868 -0.288 0.000 1.261 231 T HN 0.606 nan 8.240 nan 0.000 0.485 232 A N 3.063 125.838 122.820 -0.074 0.000 2.238 232 A HA 0.348 4.667 4.320 -0.001 0.000 0.210 232 A C 0.756 178.340 177.584 -0.001 0.000 1.179 232 A CA 0.110 52.127 52.037 -0.033 0.000 0.827 232 A CB -0.361 18.627 19.000 -0.020 0.000 0.856 232 A HN 0.639 nan 8.150 nan 0.000 0.488 233 N N -0.946 117.734 118.700 -0.033 0.000 2.425 233 N HA 0.360 5.100 4.740 -0.001 0.000 0.268 233 N C 0.126 175.648 175.510 0.020 0.000 0.991 233 N CA -0.746 52.309 53.050 0.008 0.000 0.931 233 N CB 0.347 38.815 38.487 -0.032 0.000 1.130 233 N HN 0.092 nan 8.380 nan 0.000 0.493 234 F N 2.467 122.380 119.950 -0.061 0.000 2.126 234 F HA -0.132 4.395 4.527 -0.001 0.000 0.299 234 F C 2.071 177.803 175.800 -0.115 0.000 1.096 234 F CA 1.596 59.559 58.000 -0.061 0.000 1.255 234 F CB 0.260 39.251 39.000 -0.015 0.000 0.997 234 F HN 0.644 nan 8.300 nan 0.000 0.479 235 E N -0.635 119.584 120.200 0.032 0.000 2.158 235 E HA -0.096 4.254 4.350 -0.001 0.000 0.191 235 E C 2.017 178.490 176.600 -0.211 0.000 0.982 235 E CA 1.593 57.881 56.400 -0.187 0.000 0.823 235 E CB -0.439 28.950 29.700 -0.517 0.000 0.766 235 E HN 0.291 nan 8.360 nan 0.000 0.468 236 T N 0.351 114.795 114.554 -0.183 0.000 2.684 236 T HA -0.206 4.144 4.350 -0.001 0.000 0.267 236 T C 1.843 176.351 174.700 -0.319 0.000 1.036 236 T CA 1.717 63.662 62.100 -0.258 0.000 1.148 236 T CB -0.616 68.040 68.868 -0.353 0.000 0.863 236 T HN 0.347 nan 8.240 nan 0.000 0.436 237 A N 2.017 124.656 122.820 -0.302 0.000 1.865 237 A HA -0.198 4.122 4.320 -0.001 0.000 0.217 237 A C 2.397 179.889 177.584 -0.154 0.000 1.191 237 A CA 1.825 53.702 52.037 -0.266 0.000 0.623 237 A CB -0.587 18.220 19.000 -0.322 0.000 0.826 237 A HN 0.483 nan 8.150 nan 0.000 0.444 238 R N -0.553 119.846 120.500 -0.169 0.000 2.081 238 R HA -0.037 4.302 4.340 -0.001 0.000 0.235 238 R C 2.505 178.800 176.300 -0.009 0.000 1.131 238 R CA 1.211 57.257 56.100 -0.090 0.000 0.960 238 R CB -0.529 29.723 30.300 -0.080 0.000 0.856 238 R HN 0.511 nan 8.270 nan 0.000 0.436 239 A N 1.071 123.894 122.820 0.005 0.000 1.877 239 A HA -0.160 4.160 4.320 -0.001 0.000 0.216 239 A C 1.884 179.571 177.584 0.170 0.000 1.186 239 A CA 1.204 53.290 52.037 0.082 0.000 0.620 239 A CB -0.610 18.448 19.000 0.097 0.000 0.822 239 A HN 0.160 nan 8.150 nan 0.000 0.443 240 F N 0.071 119.953 119.950 -0.113 0.000 2.095 240 F HA -0.181 4.345 4.527 -0.001 0.000 0.298 240 F C 2.583 178.327 175.800 -0.094 0.000 1.104 240 F CA 1.234 59.148 58.000 -0.143 0.000 1.232 240 F CB -1.087 37.795 39.000 -0.196 0.000 0.987 240 F HN 0.026 nan 8.300 nan 0.000 0.475 241 V N -0.005 119.984 119.914 0.125 0.000 2.255 241 V HA -0.298 3.822 4.120 -0.001 0.000 0.247 241 V C 2.718 178.846 176.094 0.057 0.000 1.051 241 V CA 2.147 64.492 62.300 0.075 0.000 1.018 241 V CB -1.570 30.280 31.823 0.045 0.000 0.641 241 V HN 0.481 nan 8.190 nan 0.000 0.445 242 G N -0.389 108.437 108.800 0.044 0.000 2.450 242 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.220 242 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.220 242 G C 1.626 176.537 174.900 0.019 0.000 1.130 242 G CA 0.931 46.053 45.100 0.035 0.000 0.760 242 G HN 0.417 nan 8.290 nan 0.000 0.557 243 R N 0.488 120.984 120.500 -0.007 0.000 2.299 243 R HA 0.188 4.528 4.340 -0.001 0.000 0.197 243 R C 1.676 177.950 176.300 -0.043 0.000 0.971 243 R CA 0.559 56.629 56.100 -0.049 0.000 1.030 243 R CB -0.612 29.611 30.300 -0.128 0.000 0.932 243 R HN 0.483 nan 8.270 nan 0.000 0.477 244 G N 0.199 108.999 108.800 0.000 0.000 2.147 244 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.244 244 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.244 244 G C 0.456 175.373 174.900 0.029 0.000 1.005 244 G CA 0.464 45.584 45.100 0.033 0.000 0.713 244 G HN 0.372 nan 8.290 nan 0.000 0.515 245 L N -0.371 120.842 121.223 -0.017 0.000 2.492 245 L HA 0.484 4.823 4.340 -0.001 0.000 0.223 245 L C 1.630 178.600 176.870 0.167 0.000 1.132 245 L CA 1.038 55.881 54.840 0.005 0.000 0.850 245 L CB -0.083 41.794 42.059 -0.304 0.000 0.966 245 L HN 0.727 nan 8.230 nan 0.000 0.454 246 G N -1.637 107.260 108.800 0.162 0.000 2.321 246 G HA2 0.181 4.140 3.960 -0.001 0.000 0.296 246 G HA3 0.181 4.140 3.960 -0.001 0.000 0.296 246 G C -2.158 172.868 174.900 0.210 0.000 1.287 246 G CA -0.595 44.620 45.100 0.191 0.000 0.846 246 G HN 0.028 nan 8.290 nan 0.000 0.508 247 W N -0.454 120.892 121.300 0.078 0.000 2.578 247 W HA 0.848 5.508 4.660 -0.001 0.000 0.364 247 W C -0.664 175.859 176.519 0.006 0.000 1.144 247 W CA -0.436 56.895 57.345 -0.023 0.000 1.242 247 W CB 1.112 30.494 29.460 -0.129 0.000 1.382 247 W HN 0.900 nan 8.180 nan 0.000 0.625 248 T N 0.609 115.254 114.554 0.152 0.000 2.754 248 T HA 0.564 4.913 4.350 -0.001 0.000 0.296 248 T C -2.030 172.791 174.700 0.202 0.000 1.205 248 T CA -0.611 61.440 62.100 -0.082 0.000 1.009 248 T CB 1.706 70.474 68.868 -0.166 0.000 1.368 248 T HN 0.500 nan 8.240 nan 0.000 0.509 249 L N 2.637 123.902 121.223 0.069 0.000 2.406 249 L HA 0.777 5.117 4.340 -0.001 0.000 0.272 249 L C -1.931 174.955 176.870 0.027 0.000 0.980 249 L CA -0.454 54.471 54.840 0.142 0.000 0.831 249 L CB 0.934 43.123 42.059 0.217 0.000 1.253 249 L HN 0.625 nan 8.230 nan 0.000 0.406 250 L N 5.289 126.532 121.223 0.034 0.000 2.354 250 L HA 0.459 4.798 4.340 -0.001 0.000 0.269 250 L C 0.719 177.655 176.870 0.109 0.000 1.005 250 L CA -0.701 54.149 54.840 0.017 0.000 0.819 250 L CB 2.195 44.198 42.059 -0.093 0.000 1.311 250 L HN 0.662 nan 8.230 nan 0.000 0.423 251 L N 0.614 121.913 121.223 0.126 0.000 2.270 251 L HA 0.094 4.434 4.340 -0.001 0.000 0.210 251 L C 0.385 177.355 176.870 0.167 0.000 1.104 251 L CA 0.944 55.811 54.840 0.045 0.000 0.804 251 L CB 0.069 41.981 42.059 -0.245 0.000 0.937 251 L HN 0.666 nan 8.230 nan 0.000 0.450 252 Q N -0.964 119.026 119.800 0.316 0.000 2.484 252 Q HA 0.447 4.786 4.340 -0.001 0.000 0.285 252 Q C -0.728 175.453 176.000 0.303 0.000 1.097 252 Q CA -0.763 55.195 55.803 0.258 0.000 0.802 252 Q CB 2.502 31.343 28.738 0.171 0.000 1.444 252 Q HN -0.053 nan 8.270 nan 0.000 0.429 253 R N 1.760 122.374 120.500 0.189 0.000 2.352 253 R HA 0.385 4.725 4.340 -0.001 0.000 0.304 253 R C -2.509 173.869 176.300 0.130 0.000 1.104 253 R CA -1.678 54.521 56.100 0.166 0.000 0.991 253 R CB 0.705 31.073 30.300 0.114 0.000 1.140 253 R HN 0.421 nan 8.270 nan 0.000 0.540 254 P HA -0.031 nan 4.420 nan 0.000 0.266 254 P C -0.577 176.772 177.300 0.083 0.000 1.186 254 P CA 0.137 63.299 63.100 0.103 0.000 0.767 254 P CB 0.550 32.333 31.700 0.138 0.000 0.820 255 R N 1.369 121.905 120.500 0.060 0.000 4.680 255 R HA 0.350 4.689 4.340 -0.001 0.000 0.222 255 R C -0.549 175.783 176.300 0.053 0.000 1.803 255 R CA -0.072 56.058 56.100 0.049 0.000 1.560 255 R CB -0.198 30.122 30.300 0.034 0.000 1.412 255 R HN 0.191 nan 8.270 nan 0.000 0.815 256 V N 1.162 121.115 119.914 0.065 0.000 2.934 256 V HA 0.037 4.157 4.120 -0.001 0.000 0.254 256 V C -1.336 174.802 176.094 0.074 0.000 0.984 256 V CA -0.727 61.614 62.300 0.068 0.000 0.938 256 V CB 1.417 33.289 31.823 0.082 0.000 1.046 256 V HN 0.299 nan 8.190 nan 0.000 0.505 257 D N 4.501 124.939 120.400 0.062 0.000 2.856 257 D HA 0.297 4.937 4.640 -0.001 0.000 0.242 257 D C -0.047 176.289 176.300 0.059 0.000 1.226 257 D CA 0.693 54.728 54.000 0.060 0.000 0.855 257 D CB 0.558 41.387 40.800 0.049 0.000 1.065 257 D HN 0.362 nan 8.370 nan 0.000 0.462 258 V N 0.065 120.022 119.914 0.071 0.000 2.888 258 V HA 0.327 4.447 4.120 -0.001 0.000 0.309 258 V C 0.583 176.735 176.094 0.097 0.000 1.114 258 V CA -1.090 61.255 62.300 0.075 0.000 0.940 258 V CB 2.280 34.148 31.823 0.075 0.000 1.021 258 V HN 0.213 nan 8.190 nan 0.000 0.426 259 T N 0.310 114.920 114.554 0.093 0.000 2.788 259 T HA 0.309 4.659 4.350 -0.001 0.000 0.280 259 T C 1.057 175.896 174.700 0.232 0.000 0.984 259 T CA -0.003 62.161 62.100 0.106 0.000 0.972 259 T CB 0.452 69.361 68.868 0.068 0.000 1.039 259 T HN 0.533 nan 8.240 nan 0.000 0.530 260 Y N 0.118 120.451 120.300 0.056 0.000 2.298 260 Y HA -0.174 4.375 4.550 -0.001 0.000 0.287 260 Y C 2.712 178.635 175.900 0.038 0.000 1.164 260 Y CA 1.127 59.256 58.100 0.048 0.000 1.229 260 Y CB -0.095 38.398 38.460 0.054 0.000 0.977 260 Y HN 0.744 nan 8.280 nan 0.000 0.538 261 E N -0.881 119.439 120.200 0.201 0.000 2.358 261 E HA -0.017 4.333 4.350 -0.001 0.000 0.195 261 E C 1.607 178.256 176.600 0.081 0.000 1.010 261 E CA 0.517 56.984 56.400 0.111 0.000 0.856 261 E CB 0.050 29.796 29.700 0.076 0.000 0.795 261 E HN 0.604 nan 8.360 nan 0.000 0.504 262 G N 0.978 109.833 108.800 0.093 0.000 2.144 262 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.218 262 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.218 262 G C 0.096 175.029 174.900 0.055 0.000 0.988 262 G CA -0.231 44.909 45.100 0.068 0.000 0.659 262 G HN 0.100 nan 8.290 nan 0.000 0.522 263 L N 2.023 123.280 121.223 0.057 0.000 2.357 263 L HA 0.472 4.811 4.340 -0.001 0.000 0.273 263 L C -1.361 175.537 176.870 0.046 0.000 1.080 263 L CA -2.218 52.649 54.840 0.043 0.000 0.803 263 L CB 1.098 43.178 42.059 0.035 0.000 1.174 263 L HN -0.031 nan 8.230 nan 0.000 0.443 264 P HA 0.076 nan 4.420 nan 0.000 0.272 264 P C -0.891 176.432 177.300 0.039 0.000 1.223 264 P CA -0.161 62.962 63.100 0.039 0.000 0.784 264 P CB 1.841 33.561 31.700 0.033 0.000 0.923 265 V N 3.112 123.050 119.914 0.040 0.000 2.540 265 V HA 0.198 4.317 4.120 -0.001 0.000 0.302 265 V C -0.245 175.870 176.094 0.035 0.000 1.035 265 V CA -0.850 61.473 62.300 0.038 0.000 0.873 265 V CB 2.340 34.186 31.823 0.038 0.000 0.992 265 V HN 0.218 nan 8.190 nan 0.000 0.428 266 V N 7.094 127.026 119.914 0.030 0.000 2.318 266 V HA 0.356 4.476 4.120 -0.001 0.000 0.271 266 V C -0.073 176.032 176.094 0.018 0.000 1.030 266 V CA -0.453 61.861 62.300 0.023 0.000 0.844 266 V CB 1.384 33.218 31.823 0.018 0.000 1.015 266 V HN 0.586 nan 8.190 nan 0.000 0.460 267 V N 5.726 125.655 119.914 0.026 0.000 2.407 267 V HA 0.469 4.588 4.120 -0.001 0.000 0.278 267 V C 0.137 176.245 176.094 0.023 0.000 1.037 267 V CA -0.651 61.668 62.300 0.031 0.000 0.900 267 V CB 1.349 33.200 31.823 0.046 0.000 0.983 267 V HN 0.769 nan 8.190 nan 0.000 0.459 268 K N 5.595 126.005 120.400 0.018 0.000 2.378 268 K HA 0.541 4.860 4.320 -0.001 0.000 0.252 268 K C -2.750 173.859 176.600 0.016 0.000 0.931 268 K CA -1.780 54.512 56.287 0.008 0.000 0.794 268 K CB 2.769 35.260 32.500 -0.016 0.000 1.181 268 K HN 0.394 nan 8.250 nan 0.000 0.425 269 P HA 0.182 nan 4.420 nan 0.000 0.274 269 P C -0.603 176.705 177.300 0.012 0.000 1.237 269 P CA -0.185 62.928 63.100 0.021 0.000 0.793 269 P CB 0.618 32.330 31.700 0.021 0.000 0.977 270 I N 1.057 121.639 120.570 0.019 0.000 2.315 270 I HA 0.271 4.441 4.170 -0.001 0.000 0.291 270 I C 1.343 177.465 176.117 0.009 0.000 1.006 270 I CA -0.382 60.924 61.300 0.011 0.000 1.265 270 I CB 1.380 39.393 38.000 0.021 0.000 1.387 270 I HN 0.354 nan 8.210 nan 0.000 0.475 271 A N 5.150 127.970 122.820 0.001 0.000 1.924 271 A HA 0.200 4.520 4.320 -0.001 0.000 0.211 271 A C 0.625 178.211 177.584 0.004 0.000 1.198 271 A CA 0.754 52.792 52.037 0.002 0.000 0.657 271 A CB 0.113 19.111 19.000 -0.003 0.000 0.852 271 A HN 0.726 nan 8.150 nan 0.000 0.454 272 E N 0.213 120.415 120.200 0.003 0.000 2.263 272 E HA 0.372 4.722 4.350 -0.001 0.000 0.268 272 E C -2.850 173.759 176.600 0.015 0.000 0.884 272 E CA -2.246 54.159 56.400 0.007 0.000 0.766 272 E CB 2.406 32.109 29.700 0.004 0.000 1.196 272 E HN 0.197 nan 8.360 nan 0.000 0.416 273 P HA 0.002 nan 4.420 nan 0.000 0.270 273 P C -0.719 176.587 177.300 0.009 0.000 1.223 273 P CA -0.288 62.817 63.100 0.008 0.000 0.785 273 P CB 0.724 32.426 31.700 0.003 0.000 0.923 274 K N 2.551 122.957 120.400 0.011 0.000 2.349 274 K HA 0.183 4.502 4.320 -0.001 0.000 0.289 274 K C -1.711 174.901 176.600 0.019 0.000 1.064 274 K CA -1.455 54.841 56.287 0.016 0.000 0.947 274 K CB -0.165 32.344 32.500 0.016 0.000 1.007 274 K HN 0.395 nan 8.250 nan 0.000 0.478 275 P HA -0.004 nan 4.420 nan 0.000 0.269 275 P C -0.880 176.450 177.300 0.050 0.000 1.215 275 P CA -0.381 62.740 63.100 0.035 0.000 0.780 275 P CB 0.752 32.484 31.700 0.054 0.000 0.898 276 A N 2.230 125.085 122.820 0.058 0.000 2.511 276 A HA 0.164 4.484 4.320 -0.001 0.000 0.242 276 A C 0.869 178.501 177.584 0.080 0.000 1.069 276 A CA 0.047 52.122 52.037 0.063 0.000 0.763 276 A CB -0.503 18.534 19.000 0.062 0.000 1.001 276 A HN 0.539 nan 8.150 nan 0.000 0.498 277 S N 0.939 116.674 115.700 0.058 0.000 2.560 277 S HA 0.351 4.820 4.470 -0.001 0.000 0.284 277 S C -0.004 174.624 174.600 0.048 0.000 1.327 277 S CA -0.349 57.883 58.200 0.053 0.000 1.055 277 S CB 0.024 63.250 63.200 0.044 0.000 0.868 277 S HN 0.678 nan 8.310 nan 0.000 0.506 278 V N 4.073 124.005 119.914 0.031 0.000 2.435 278 V HA 0.664 4.784 4.120 -0.001 0.000 0.290 278 V C 0.455 176.590 176.094 0.068 0.000 1.030 278 V CA -0.895 61.413 62.300 0.013 0.000 0.881 278 V CB 1.110 32.866 31.823 -0.110 0.000 0.983 278 V HN 1.014 nan 8.190 nan 0.000 0.445 279 A N 4.622 127.491 122.820 0.083 0.000 2.331 279 A HA 0.723 5.043 4.320 -0.001 0.000 0.283 279 A C -0.340 177.330 177.584 0.143 0.000 1.142 279 A CA -0.356 51.736 52.037 0.091 0.000 0.812 279 A CB 0.801 19.842 19.000 0.067 0.000 1.074 279 A HN 0.672 nan 8.150 nan 0.000 0.497 280 V N 2.745 122.728 119.914 0.115 0.000 2.472 280 V HA 0.554 4.673 4.120 -0.001 0.000 0.290 280 V C -0.064 176.052 176.094 0.038 0.000 1.037 280 V CA -0.327 62.014 62.300 0.070 0.000 0.908 280 V CB 1.368 33.208 31.823 0.029 0.000 0.985 280 V HN 0.701 nan 8.190 nan 0.000 0.454 281 V N 4.393 124.319 119.914 0.019 0.000 2.925 281 V HA 0.516 4.636 4.120 -0.001 0.000 0.311 281 V C -0.670 175.449 176.094 0.041 0.000 1.104 281 V CA -0.565 61.758 62.300 0.038 0.000 0.954 281 V CB 2.918 34.771 31.823 0.050 0.000 1.022 281 V HN 0.662 nan 8.190 nan 0.000 0.427 282 V N 2.996 122.968 119.914 0.096 0.000 2.509 282 V HA 0.918 5.038 4.120 -0.001 0.000 0.284 282 V C 0.293 176.489 176.094 0.171 0.000 1.047 282 V CA -0.184 62.218 62.300 0.170 0.000 0.952 282 V CB 0.965 32.963 31.823 0.290 0.000 0.988 282 V HN 1.078 nan 8.190 nan 0.000 0.469 283 A N 4.351 127.244 122.820 0.122 0.000 2.515 283 A HA 1.028 5.348 4.320 -0.001 0.000 0.296 283 A C -1.357 176.219 177.584 -0.012 0.000 1.094 283 A CA -0.710 51.272 52.037 -0.092 0.000 0.718 283 A CB 1.801 20.750 19.000 -0.085 0.000 1.307 283 A HN 1.407 nan 8.150 nan 0.000 0.408 284 W N -0.820 120.281 121.300 -0.332 0.000 3.066 284 W HA 0.653 5.313 4.660 -0.000 0.000 0.330 284 W C -0.913 175.385 176.519 -0.370 0.000 1.253 284 W CA -0.783 56.334 57.345 -0.379 0.000 1.187 284 W CB 0.358 29.697 29.460 -0.201 0.000 1.434 284 W HN 0.907 nan 8.180 nan 0.000 0.572 285 H N 2.261 121.201 119.070 -0.218 0.000 2.764 285 H HA 0.085 4.641 4.556 -0.001 0.000 0.341 285 H C 1.832 177.181 175.328 0.036 0.000 1.072 285 H CA 1.201 57.162 56.048 -0.144 0.000 1.444 285 H CB 1.776 31.516 29.762 -0.036 0.000 1.458 285 H HN 0.602 nan 8.280 nan 0.000 0.572 286 Q N 2.842 122.342 119.800 -0.499 0.000 2.368 286 Q HA -0.147 4.192 4.340 -0.001 0.000 0.210 286 Q C 0.411 176.390 176.000 -0.036 0.000 0.982 286 Q CA 1.500 57.164 55.803 -0.232 0.000 0.884 286 Q CB 0.184 28.768 28.738 -0.256 0.000 0.933 286 Q HN 0.652 nan 8.270 nan 0.000 0.460 287 E N 0.732 120.957 120.200 0.043 0.000 2.478 287 E HA 0.179 4.529 4.350 -0.001 0.000 0.194 287 E C 0.249 176.972 176.600 0.204 0.000 1.045 287 E CA 0.473 56.999 56.400 0.210 0.000 0.868 287 E CB 0.326 30.233 29.700 0.345 0.000 0.885 287 E HN 0.459 nan 8.360 nan 0.000 0.505 288 A N 1.859 124.825 122.820 0.243 0.000 2.425 288 A HA 0.245 4.565 4.320 -0.001 0.000 0.249 288 A C 0.596 178.233 177.584 0.088 0.000 1.084 288 A CA -0.048 52.085 52.037 0.160 0.000 0.781 288 A CB 0.121 19.225 19.000 0.172 0.000 1.019 288 A HN 0.073 nan 8.150 nan 0.000 0.490 289 T N 1.730 116.296 114.554 0.020 0.000 2.795 289 T HA 0.585 4.934 4.350 -0.001 0.000 0.282 289 T C -0.290 174.352 174.700 -0.097 0.000 0.980 289 T CA -0.579 61.504 62.100 -0.028 0.000 1.012 289 T CB 0.070 68.928 68.868 -0.018 0.000 0.936 289 T HN 0.434 nan 8.240 nan 0.000 0.457 290 L N 3.956 125.076 121.223 -0.171 0.000 2.350 290 L HA 0.441 4.780 4.340 -0.001 0.000 0.275 290 L C 1.270 178.042 176.870 -0.163 0.000 1.099 290 L CA -0.941 53.757 54.840 -0.237 0.000 0.808 290 L CB 1.340 43.157 42.059 -0.404 0.000 1.149 290 L HN 0.943 nan 8.230 nan 0.000 0.442 291 S N 1.937 117.547 115.700 -0.149 0.000 2.608 291 S HA 0.162 4.632 4.470 -0.001 0.000 0.261 291 S C 1.049 175.581 174.600 -0.112 0.000 1.314 291 S CA -0.528 57.606 58.200 -0.111 0.000 0.992 291 S CB 1.084 64.224 63.200 -0.099 0.000 0.935 291 S HN 0.731 nan 8.310 nan 0.000 0.564 292 R N -0.107 120.339 120.500 -0.089 0.000 2.096 292 R HA -0.117 4.223 4.340 -0.001 0.000 0.240 292 R C 1.822 178.064 176.300 -0.096 0.000 1.139 292 R CA 2.025 58.074 56.100 -0.086 0.000 0.952 292 R CB -0.964 29.292 30.300 -0.074 0.000 0.854 292 R HN 0.649 nan 8.270 nan 0.000 0.436 293 V N 0.936 120.798 119.914 -0.086 0.000 2.295 293 V HA -0.201 3.919 4.120 -0.001 0.000 0.246 293 V C 2.583 178.660 176.094 -0.028 0.000 1.049 293 V CA 1.861 64.134 62.300 -0.046 0.000 1.024 293 V CB -1.066 30.748 31.823 -0.014 0.000 0.648 293 V HN 0.544 nan 8.190 nan 0.000 0.447 294 A N 0.423 123.176 122.820 -0.111 0.000 1.883 294 A HA -0.246 4.074 4.320 -0.001 0.000 0.217 294 A C 2.416 179.922 177.584 -0.130 0.000 1.186 294 A CA 2.077 54.012 52.037 -0.171 0.000 0.624 294 A CB -0.556 18.296 19.000 -0.246 0.000 0.822 294 A HN 0.520 nan 8.150 nan 0.000 0.444 295 R N -0.597 119.813 120.500 -0.150 0.000 2.091 295 R HA -0.110 4.230 4.340 -0.001 0.000 0.238 295 R C 2.438 178.716 176.300 -0.037 0.000 1.136 295 R CA 1.250 57.270 56.100 -0.133 0.000 0.959 295 R CB -0.528 29.697 30.300 -0.125 0.000 0.856 295 R HN 0.524 nan 8.270 nan 0.000 0.437 296 A N 0.748 123.558 122.820 -0.017 0.000 1.972 296 A HA -0.174 4.145 4.320 -0.001 0.000 0.219 296 A C 1.934 179.646 177.584 0.214 0.000 1.169 296 A CA 0.963 53.017 52.037 0.029 0.000 0.635 296 A CB -0.536 18.339 19.000 -0.209 0.000 0.810 296 A HN 0.366 nan 8.150 nan 0.000 0.446 297 F N 0.474 120.383 119.950 -0.068 0.000 2.113 297 F HA -0.106 4.420 4.527 -0.001 0.000 0.297 297 F C 1.920 177.665 175.800 -0.092 0.000 1.103 297 F CA 1.728 59.523 58.000 -0.342 0.000 1.248 297 F CB -0.180 38.358 39.000 -0.770 0.000 0.999 297 F HN 0.167 nan 8.300 nan 0.000 0.475 298 I N 0.229 120.852 120.570 0.087 0.000 2.142 298 I HA -0.306 3.864 4.170 -0.001 0.000 0.240 298 I C 2.704 178.827 176.117 0.009 0.000 1.078 298 I CA 1.560 62.879 61.300 0.032 0.000 1.343 298 I CB -0.612 37.372 38.000 -0.026 0.000 1.046 298 I HN 0.077 nan 8.210 nan 0.000 0.405 299 R N 0.585 121.114 120.500 0.049 0.000 2.094 299 R HA -0.265 4.075 4.340 -0.001 0.000 0.239 299 R C 2.465 178.821 176.300 0.094 0.000 1.137 299 R CA 2.241 58.386 56.100 0.075 0.000 0.943 299 R CB -0.502 29.858 30.300 0.101 0.000 0.850 299 R HN 0.289 nan 8.270 nan 0.000 0.433 300 F N 0.271 120.229 119.950 0.014 0.000 2.146 300 F HA -0.132 4.395 4.527 -0.001 0.000 0.298 300 F C 1.933 177.690 175.800 -0.072 0.000 1.096 300 F CA 1.247 59.279 58.000 0.053 0.000 1.275 300 F CB -0.082 39.071 39.000 0.254 0.000 1.008 300 F HN -0.162 nan 8.300 nan 0.000 0.480 301 V N -0.306 119.530 119.914 -0.130 0.000 3.052 301 V HA -0.119 4.001 4.120 -0.001 0.000 0.254 301 V C 1.931 177.909 176.094 -0.193 0.000 1.100 301 V CA 1.866 64.009 62.300 -0.261 0.000 1.112 301 V CB -0.415 31.071 31.823 -0.563 0.000 0.738 301 V HN 0.603 nan 8.190 nan 0.000 0.469 302 T N -2.491 111.985 114.554 -0.130 0.000 3.105 302 T HA 0.507 4.856 4.350 -0.001 0.000 0.253 302 T C 0.586 175.233 174.700 -0.089 0.000 1.047 302 T CA 0.511 62.563 62.100 -0.079 0.000 0.944 302 T CB 0.318 69.176 68.868 -0.017 0.000 1.016 302 T HN 0.315 nan 8.240 nan 0.000 0.544 303 A N 0.000 122.732 122.820 -0.147 0.000 2.254 303 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 303 A CA 0.000 51.954 52.037 -0.138 0.000 0.836 303 A CB 0.000 18.908 19.000 -0.154 0.000 0.831 303 A HN 0.000 nan 8.150 nan 0.000 0.486