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 2hrp_1_H DATA FIRST_RESID 1 DATA SEQUENCE DVQLVESGGG LVQPGGSRKL ScAASGFTFM RFGMHWVRQA PEKGLEWVAY DATA SEQUENCE ISGSSTIYYA DTVKGRFTIS RDNPKNTLFL QLRSEDTALY YcARSGGIEM DATA SEQUENCE DYWGQGTSVT VSSAKTTPPS VYPLAPGSAA QTNSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSPRPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPRD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.243 176.300 -0.095 0.000 2.045 1 D CA 0.000 53.971 54.000 -0.049 0.000 0.868 1 D CB 0.000 40.769 40.800 -0.052 0.000 0.688 2 V N 1.017 120.788 119.914 -0.239 0.000 2.539 2 V HA 0.129 4.248 4.120 -0.001 0.000 0.294 2 V C 0.252 176.181 176.094 -0.276 0.000 0.994 2 V CA 0.956 63.024 62.300 -0.387 0.000 1.169 2 V CB -0.740 30.373 31.823 -1.184 0.000 0.898 2 V HN 0.483 nan 8.190 nan 0.000 0.471 3 Q N 4.993 124.756 119.800 -0.063 0.000 2.337 3 Q HA 0.608 4.947 4.340 -0.001 0.000 0.270 3 Q C -1.851 174.173 176.000 0.039 0.000 1.043 3 Q CA -0.946 54.848 55.803 -0.015 0.000 0.794 3 Q CB 1.801 30.537 28.738 -0.003 0.000 1.281 3 Q HN 0.545 nan 8.270 nan 0.000 0.446 4 L N 4.127 125.372 121.223 0.037 0.000 2.376 4 L HA 0.517 4.857 4.340 -0.001 0.000 0.275 4 L C -1.161 175.735 176.870 0.043 0.000 0.987 4 L CA -0.606 54.258 54.840 0.040 0.000 0.828 4 L CB 1.994 44.078 42.059 0.042 0.000 1.249 4 L HN 0.507 nan 8.230 nan 0.000 0.409 5 V N 3.263 123.188 119.914 0.017 0.000 2.380 5 V HA 0.426 4.546 4.120 -0.001 0.000 0.286 5 V C -0.052 176.069 176.094 0.045 0.000 1.015 5 V CA -0.852 61.469 62.300 0.036 0.000 0.834 5 V CB 1.560 33.396 31.823 0.021 0.000 1.009 5 V HN 0.661 nan 8.190 nan 0.000 0.428 6 E N 2.650 122.905 120.200 0.091 0.000 2.349 6 E HA 0.747 5.097 4.350 -0.001 0.000 0.262 6 E C 0.119 176.796 176.600 0.128 0.000 1.088 6 E CA -0.159 56.334 56.400 0.156 0.000 0.899 6 E CB 1.304 31.156 29.700 0.255 0.000 1.044 6 E HN 0.864 nan 8.360 nan 0.000 0.420 7 S N -0.940 114.847 115.700 0.147 0.000 2.611 7 S HA 0.669 5.138 4.470 -0.001 0.000 0.268 7 S C 0.470 175.112 174.600 0.070 0.000 1.156 7 S CA -0.510 57.742 58.200 0.086 0.000 0.817 7 S CB 1.374 64.611 63.200 0.061 0.000 1.122 7 S HN 1.022 nan 8.310 nan 0.000 0.466 8 G N -0.410 108.405 108.800 0.024 0.000 2.195 8 G HA2 0.069 4.028 3.960 -0.001 0.000 0.224 8 G HA3 0.069 4.028 3.960 -0.001 0.000 0.224 8 G C 0.742 175.609 174.900 -0.053 0.000 0.990 8 G CA 0.199 45.291 45.100 -0.014 0.000 0.639 8 G HN 1.613 nan 8.290 nan 0.000 0.514 9 G N -0.360 108.416 108.800 -0.039 0.000 2.683 9 G HA2 0.735 4.694 3.960 -0.001 0.000 0.260 9 G HA3 0.735 4.694 3.960 -0.001 0.000 0.260 9 G C 0.684 175.558 174.900 -0.043 0.000 1.238 9 G CA 1.055 46.121 45.100 -0.056 0.000 0.934 9 G HN 1.841 nan 8.290 nan 0.000 0.534 10 G N -1.875 106.904 108.800 -0.034 0.000 2.356 10 G HA2 0.290 4.249 3.960 -0.001 0.000 0.288 10 G HA3 0.290 4.249 3.960 -0.001 0.000 0.288 10 G C -1.281 173.619 174.900 -0.001 0.000 1.302 10 G CA -0.778 44.310 45.100 -0.021 0.000 0.887 10 G HN 0.844 nan 8.290 nan 0.000 0.521 11 L N 0.697 121.933 121.223 0.021 0.000 2.331 11 L HA 0.653 4.993 4.340 -0.001 0.000 0.278 11 L C -0.302 176.602 176.870 0.056 0.000 1.106 11 L CA -0.512 54.370 54.840 0.069 0.000 0.824 11 L CB 0.901 43.037 42.059 0.128 0.000 1.142 11 L HN 0.453 nan 8.230 nan 0.000 0.443 12 V N 4.062 124.013 119.914 0.062 0.000 2.638 12 V HA 0.295 4.414 4.120 -0.001 0.000 0.306 12 V C -0.218 175.909 176.094 0.056 0.000 1.052 12 V CA -0.861 61.461 62.300 0.037 0.000 0.885 12 V CB 1.722 33.544 31.823 -0.001 0.000 0.999 12 V HN 0.742 nan 8.190 nan 0.000 0.424 13 Q N 3.740 123.566 119.800 0.043 0.000 2.392 13 Q HA 0.252 4.591 4.340 -0.001 0.000 0.262 13 Q C -2.414 173.607 176.000 0.035 0.000 1.003 13 Q CA -1.250 54.577 55.803 0.040 0.000 0.888 13 Q CB 1.001 29.753 28.738 0.025 0.000 1.260 13 Q HN 0.475 nan 8.270 nan 0.000 0.435 14 P HA -0.034 nan 4.420 nan 0.000 0.264 14 P C 0.018 177.333 177.300 0.025 0.000 1.183 14 P CA 1.328 64.449 63.100 0.036 0.000 0.763 14 P CB 0.542 32.260 31.700 0.030 0.000 0.807 15 G N 1.786 110.602 108.800 0.028 0.000 2.176 15 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.253 15 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.253 15 G C 0.652 175.560 174.900 0.014 0.000 0.979 15 G CA -0.171 44.941 45.100 0.019 0.000 0.641 15 G HN 0.875 nan 8.290 nan 0.000 0.530 16 G N -0.457 108.351 108.800 0.014 0.000 2.621 16 G HA2 0.586 4.545 3.960 -0.001 0.000 0.271 16 G HA3 0.586 4.545 3.960 -0.001 0.000 0.271 16 G C 0.010 174.902 174.900 -0.014 0.000 1.236 16 G CA 0.726 45.825 45.100 -0.001 0.000 0.958 16 G HN 0.898 nan 8.290 nan 0.000 0.512 17 S N -1.232 114.445 115.700 -0.038 0.000 2.568 17 S HA 0.806 5.275 4.470 -0.001 0.000 0.293 17 S C -0.397 174.140 174.600 -0.106 0.000 1.089 17 S CA -0.608 57.549 58.200 -0.071 0.000 0.945 17 S CB 2.216 65.378 63.200 -0.064 0.000 1.077 17 S HN 0.712 nan 8.310 nan 0.000 0.485 18 R N 1.391 121.790 120.500 -0.168 0.000 2.579 18 R HA 0.387 4.726 4.340 -0.001 0.000 0.260 18 R C -1.996 174.150 176.300 -0.255 0.000 1.103 18 R CA -0.478 55.507 56.100 -0.191 0.000 0.942 18 R CB 1.056 31.232 30.300 -0.208 0.000 1.251 18 R HN 0.585 nan 8.270 nan 0.000 0.450 19 K N 4.774 125.055 120.400 -0.199 0.000 2.274 19 K HA 0.546 4.865 4.320 -0.001 0.000 0.262 19 K C -1.067 175.440 176.600 -0.156 0.000 0.961 19 K CA -0.552 55.618 56.287 -0.195 0.000 0.833 19 K CB 0.897 33.312 32.500 -0.142 0.000 1.102 19 K HN 0.523 nan 8.250 nan 0.000 0.436 20 L N 2.325 123.422 121.223 -0.210 0.000 2.331 20 L HA 0.513 4.853 4.340 -0.001 0.000 0.275 20 L C -0.257 176.703 176.870 0.151 0.000 1.022 20 L CA -0.944 53.821 54.840 -0.124 0.000 0.812 20 L CB 2.040 43.858 42.059 -0.402 0.000 1.257 20 L HN 0.633 nan 8.230 nan 0.000 0.435 21 S N 0.208 116.075 115.700 0.279 0.000 2.600 21 S HA 0.563 5.032 4.470 -0.001 0.000 0.300 21 S C -1.132 173.655 174.600 0.312 0.000 1.087 21 S CA -0.591 57.812 58.200 0.338 0.000 0.965 21 S CB 2.165 65.526 63.200 0.269 0.000 1.089 21 S HN 0.734 nan 8.310 nan 0.000 0.496 22 c N 2.541 121.199 118.600 0.098 0.000 2.571 22 c HA 0.776 5.345 4.570 -0.001 0.000 0.343 22 c C -0.042 173.942 174.090 -0.177 0.000 1.082 22 c CA -0.554 55.749 56.329 -0.042 0.000 1.339 22 c CB -1.100 41.258 42.510 -0.253 0.000 1.893 22 c HN 0.961 nan 8.230 nan 0.000 0.445 23 A N 4.678 127.417 122.820 -0.134 0.000 2.354 23 A HA 0.742 5.061 4.320 -0.001 0.000 0.281 23 A C 0.443 177.911 177.584 -0.193 0.000 1.174 23 A CA 0.346 52.264 52.037 -0.198 0.000 0.828 23 A CB 0.367 19.296 19.000 -0.117 0.000 1.099 23 A HN 1.873 nan 8.150 nan 0.000 0.516 24 A N 2.703 125.317 122.820 -0.344 0.000 2.312 24 A HA 0.859 5.179 4.320 -0.001 0.000 0.328 24 A C 0.241 177.674 177.584 -0.253 0.000 1.158 24 A CA 0.148 52.044 52.037 -0.235 0.000 0.821 24 A CB 0.757 19.516 19.000 -0.401 0.000 1.170 24 A HN 2.106 nan 8.150 nan 0.000 0.490 25 S N -0.330 115.322 115.700 -0.080 0.000 2.567 25 S HA 0.677 5.147 4.470 -0.001 0.000 0.270 25 S C 0.309 174.945 174.600 0.060 0.000 1.152 25 S CA 0.150 58.297 58.200 -0.089 0.000 0.835 25 S CB 0.985 64.146 63.200 -0.066 0.000 1.115 25 S HN 2.635 nan 8.310 nan 0.000 0.459 26 G N 0.242 109.054 108.800 0.020 0.000 2.176 26 G HA2 -0.050 3.910 3.960 -0.001 0.000 0.253 26 G HA3 -0.050 3.910 3.960 -0.001 0.000 0.253 26 G C -0.218 174.790 174.900 0.179 0.000 0.979 26 G CA 0.722 45.865 45.100 0.073 0.000 0.641 26 G HN 2.047 nan 8.290 nan 0.000 0.530 27 F N -2.318 117.565 119.950 -0.111 0.000 2.779 27 F HA 0.735 5.261 4.527 -0.001 0.000 0.316 27 F C -0.193 175.623 175.800 0.027 0.000 1.164 27 F CA -1.102 56.842 58.000 -0.093 0.000 0.924 27 F CB 0.490 39.310 39.000 -0.300 0.000 1.348 27 F HN -0.008 nan 8.300 nan 0.000 0.467 28 T N 3.149 117.795 114.554 0.155 0.000 3.176 28 T HA 0.112 4.461 4.350 -0.001 0.000 0.301 28 T C 0.781 175.560 174.700 0.132 0.000 1.115 28 T CA -0.047 62.118 62.100 0.109 0.000 1.027 28 T CB -0.663 68.332 68.868 0.212 0.000 1.063 28 T HN 0.576 nan 8.240 nan 0.000 0.669 29 F N 4.050 123.718 119.950 -0.469 0.000 2.085 29 F HA -0.298 4.229 4.527 -0.001 0.000 0.299 29 F C 2.139 177.943 175.800 0.006 0.000 1.096 29 F CA 2.085 59.836 58.000 -0.416 0.000 1.227 29 F CB -0.340 38.355 39.000 -0.508 0.000 0.983 29 F HN 0.595 nan 8.300 nan 0.000 0.482 30 M N -0.413 119.154 119.600 -0.055 0.000 2.539 30 M HA -0.105 4.375 4.480 -0.001 0.000 0.261 30 M C 1.619 177.845 176.300 -0.125 0.000 1.069 30 M CA 1.652 56.870 55.300 -0.137 0.000 1.081 30 M CB -0.531 32.051 32.600 -0.030 0.000 1.412 30 M HN 0.073 nan 8.290 nan 0.000 0.482 31 R N -0.406 120.081 120.500 -0.022 0.000 2.300 31 R HA 0.240 4.579 4.340 -0.001 0.000 0.199 31 R C -0.698 175.364 176.300 -0.396 0.000 0.920 31 R CA 0.109 56.099 56.100 -0.185 0.000 1.046 31 R CB 0.264 30.425 30.300 -0.232 0.000 0.984 31 R HN 0.297 nan 8.270 nan 0.000 0.493 32 F N -0.283 119.610 119.950 -0.094 0.000 2.495 32 F HA 0.436 4.962 4.527 -0.001 0.000 0.327 32 F C 1.028 176.725 175.800 -0.172 0.000 1.103 32 F CA -1.315 56.651 58.000 -0.055 0.000 0.949 32 F CB 1.230 40.283 39.000 0.089 0.000 1.142 32 F HN -0.141 nan 8.300 nan 0.000 0.457 33 G N 2.864 111.690 108.800 0.043 0.000 2.569 33 G HA2 0.509 4.469 3.960 -0.001 0.000 0.249 33 G HA3 0.509 4.469 3.960 -0.001 0.000 0.249 33 G C -0.569 174.269 174.900 -0.103 0.000 1.216 33 G CA -0.534 44.493 45.100 -0.122 0.000 0.845 33 G HN 0.401 nan 8.290 nan 0.000 0.568 34 M N 0.526 119.932 119.600 -0.324 0.000 2.572 34 M HA 0.421 4.901 4.480 -0.001 0.000 0.299 34 M C -0.791 175.342 176.300 -0.279 0.000 1.205 34 M CA -0.624 54.554 55.300 -0.203 0.000 0.876 34 M CB 2.331 34.833 32.600 -0.164 0.000 1.728 34 M HN 0.571 nan 8.290 nan 0.000 0.458 35 H N -0.705 118.336 119.070 -0.048 0.000 2.834 35 H HA 0.468 5.023 4.556 -0.001 0.000 0.369 35 H C -1.575 173.671 175.328 -0.136 0.000 1.174 35 H CA -0.311 55.784 56.048 0.079 0.000 1.165 35 H CB 2.086 31.963 29.762 0.191 0.000 1.820 35 H HN 0.672 nan 8.280 nan 0.000 0.558 36 W N 1.102 122.550 121.300 0.247 0.000 2.600 36 W HA 0.487 5.146 4.660 -0.002 0.000 0.325 36 W C -0.907 175.697 176.519 0.141 0.000 1.034 36 W CA -0.483 56.970 57.345 0.180 0.000 1.226 36 W CB 1.754 31.323 29.460 0.183 0.000 1.379 36 W HN 0.126 nan 8.180 nan 0.000 0.466 37 V N 4.433 124.596 119.914 0.415 0.000 2.735 37 V HA 0.605 4.724 4.120 -0.001 0.000 0.310 37 V C -0.238 176.070 176.094 0.356 0.000 1.061 37 V CA -1.289 61.215 62.300 0.339 0.000 0.913 37 V CB 1.889 33.885 31.823 0.289 0.000 1.005 37 V HN 0.578 nan 8.190 nan 0.000 0.428 38 R N 2.989 123.576 120.500 0.145 0.000 2.832 38 R HA 0.819 5.159 4.340 -0.001 0.000 0.271 38 R C -0.976 175.354 176.300 0.050 0.000 0.996 38 R CA -0.926 55.087 56.100 -0.145 0.000 0.977 38 R CB 2.241 32.103 30.300 -0.730 0.000 1.168 38 R HN 0.654 nan 8.270 nan 0.000 0.482 39 Q N 1.831 121.643 119.800 0.020 0.000 2.337 39 Q HA 0.438 4.777 4.340 -0.001 0.000 0.260 39 Q C -1.341 174.683 176.000 0.040 0.000 0.982 39 Q CA -0.508 55.357 55.803 0.104 0.000 0.734 39 Q CB 2.033 30.919 28.738 0.247 0.000 1.272 39 Q HN 0.850 nan 8.270 nan 0.000 0.461 40 A N 4.655 127.499 122.820 0.039 0.000 2.386 40 A HA 0.494 4.813 4.320 -0.001 0.000 0.248 40 A C -2.301 175.320 177.584 0.061 0.000 1.082 40 A CA -1.130 50.935 52.037 0.047 0.000 0.789 40 A CB -0.142 18.890 19.000 0.054 0.000 1.025 40 A HN 0.599 nan 8.150 nan 0.000 0.490 41 P HA 0.114 nan 4.420 nan 0.000 0.260 41 P C -0.331 177.010 177.300 0.068 0.000 1.185 41 P CA 0.747 63.890 63.100 0.072 0.000 0.763 41 P CB 0.040 31.794 31.700 0.089 0.000 0.776 42 E N 0.556 120.793 120.200 0.063 0.000 2.252 42 E HA -0.239 4.111 4.350 -0.001 0.000 0.199 42 E C 0.021 176.652 176.600 0.053 0.000 1.352 42 E CA 0.918 57.351 56.400 0.056 0.000 0.682 42 E CB -0.564 29.170 29.700 0.056 0.000 1.142 42 E HN 0.304 nan 8.360 nan 0.000 0.367 43 K N -0.833 119.599 120.400 0.054 0.000 2.533 43 K HA 0.591 4.910 4.320 -0.001 0.000 0.284 43 K C 0.101 176.734 176.600 0.056 0.000 1.025 43 K CA 0.001 56.321 56.287 0.054 0.000 0.900 43 K CB 1.642 34.176 32.500 0.057 0.000 1.519 43 K HN 0.124 nan 8.250 nan 0.000 0.432 44 G N 0.495 109.329 108.800 0.057 0.000 2.535 44 G HA2 0.401 4.360 3.960 -0.001 0.000 0.282 44 G HA3 0.401 4.360 3.960 -0.001 0.000 0.282 44 G C -0.828 174.125 174.900 0.088 0.000 1.350 44 G CA -0.492 44.644 45.100 0.060 0.000 1.039 44 G HN 0.224 nan 8.290 nan 0.000 0.509 45 L N 0.222 121.507 121.223 0.102 0.000 2.326 45 L HA 0.417 4.756 4.340 -0.001 0.000 0.278 45 L C 0.348 177.324 176.870 0.177 0.000 1.092 45 L CA -0.289 54.651 54.840 0.166 0.000 0.810 45 L CB 1.257 43.423 42.059 0.178 0.000 1.153 45 L HN 0.657 nan 8.230 nan 0.000 0.439 46 E N 2.981 123.298 120.200 0.195 0.000 2.218 46 E HA 0.119 4.468 4.350 -0.001 0.000 0.263 46 E C -1.449 175.303 176.600 0.254 0.000 0.879 46 E CA -0.809 55.709 56.400 0.197 0.000 0.762 46 E CB 0.918 30.695 29.700 0.127 0.000 1.166 46 E HN 0.515 nan 8.360 nan 0.000 0.415 47 W N 5.833 127.213 121.300 0.134 0.000 2.223 47 W HA 0.130 4.789 4.660 -0.001 0.000 0.334 47 W C -0.372 176.276 176.519 0.214 0.000 1.334 47 W CA 0.054 57.495 57.345 0.158 0.000 1.246 47 W CB 0.845 30.371 29.460 0.109 0.000 1.184 47 W HN 0.384 nan 8.180 nan 0.000 0.563 48 V N 4.744 124.321 119.914 -0.560 0.000 2.721 48 V HA 0.478 4.597 4.120 -0.001 0.000 0.236 48 V C 0.784 176.367 176.094 -0.851 0.000 1.116 48 V CA 0.971 63.003 62.300 -0.447 0.000 1.148 48 V CB -0.649 31.242 31.823 0.114 0.000 0.886 48 V HN 0.741 nan 8.190 nan 0.000 0.490 49 A N -1.227 121.188 122.820 -0.674 0.000 2.610 49 A HA 0.747 5.066 4.320 -0.001 0.000 0.291 49 A C -2.128 175.665 177.584 0.348 0.000 1.086 49 A CA -0.353 51.517 52.037 -0.279 0.000 0.677 49 A CB 1.501 20.514 19.000 0.022 0.000 1.278 49 A HN 0.270 nan 8.150 nan 0.000 0.414 50 Y N 0.565 121.053 120.300 0.312 0.000 2.545 50 Y HA 0.832 5.381 4.550 -0.001 0.000 0.348 50 Y C -0.688 175.172 175.900 -0.066 0.000 1.002 50 Y CA -0.687 57.506 58.100 0.155 0.000 1.039 50 Y CB 1.514 40.176 38.460 0.336 0.000 1.271 50 Y HN 1.000 nan 8.280 nan 0.000 0.467 51 I N 1.217 121.124 120.570 -1.104 0.000 3.560 51 I HA 0.294 4.463 4.170 -0.001 0.000 0.308 51 I C 0.260 175.686 176.117 -1.151 0.000 1.202 51 I CA -0.211 60.560 61.300 -0.882 0.000 1.023 51 I CB 1.743 39.528 38.000 -0.358 0.000 1.347 51 I HN 0.738 nan 8.210 nan 0.000 0.467 52 S N -0.178 115.385 115.700 -0.228 0.000 2.406 52 S HA 0.105 4.574 4.470 -0.001 0.000 0.224 52 S C 1.285 175.765 174.600 -0.200 0.000 1.030 52 S CA 0.670 58.732 58.200 -0.230 0.000 0.958 52 S CB -0.197 62.893 63.200 -0.183 0.000 0.811 52 S HN 0.838 nan 8.310 nan 0.000 0.489 53 G N -0.525 108.186 108.800 -0.148 0.000 3.393 53 G HA2 0.460 4.419 3.960 -0.001 0.000 0.255 53 G HA3 0.460 4.419 3.960 -0.001 0.000 0.255 53 G C 0.319 175.164 174.900 -0.090 0.000 1.097 53 G CA 0.131 45.169 45.100 -0.103 0.000 0.780 53 G HN 0.473 nan 8.290 nan 0.000 0.540 54 S N -0.649 114.975 115.700 -0.127 0.000 3.261 54 S HA -0.251 4.218 4.470 -0.001 0.000 0.287 54 S C 2.034 176.579 174.600 -0.092 0.000 1.281 54 S CA 0.951 59.086 58.200 -0.110 0.000 1.053 54 S CB -1.558 61.613 63.200 -0.048 0.000 1.251 54 S HN 0.474 nan 8.310 nan 0.000 0.659 55 S N 0.211 115.856 115.700 -0.091 0.000 2.383 55 S HA 0.010 4.479 4.470 -0.001 0.000 0.227 55 S C 0.960 175.507 174.600 -0.088 0.000 1.026 55 S CA 1.121 59.281 58.200 -0.067 0.000 0.981 55 S CB 0.082 63.251 63.200 -0.052 0.000 0.818 55 S HN 0.678 nan 8.310 nan 0.000 0.472 56 T N 2.276 116.746 114.554 -0.140 0.000 2.770 56 T HA 0.617 4.966 4.350 -0.001 0.000 0.283 56 T C -0.517 173.996 174.700 -0.312 0.000 0.988 56 T CA -0.216 61.749 62.100 -0.224 0.000 0.957 56 T CB 0.973 69.715 68.868 -0.210 0.000 0.930 56 T HN 0.075 nan 8.240 nan 0.000 0.443 57 I N 3.514 123.906 120.570 -0.297 0.000 2.498 57 I HA 0.480 4.649 4.170 -0.001 0.000 0.290 57 I C -1.302 174.726 176.117 -0.148 0.000 1.032 57 I CA -1.013 60.142 61.300 -0.243 0.000 1.073 57 I CB 1.767 39.680 38.000 -0.145 0.000 1.251 57 I HN 0.517 nan 8.210 nan 0.000 0.426 58 Y N 5.056 125.397 120.300 0.069 0.000 2.462 58 Y HA 0.602 5.152 4.550 -0.001 0.000 0.346 58 Y C -0.812 175.127 175.900 0.064 0.000 0.976 58 Y CA -1.190 57.052 58.100 0.237 0.000 1.044 58 Y CB 1.686 40.429 38.460 0.473 0.000 1.230 58 Y HN 0.302 nan 8.280 nan 0.000 0.455 59 Y N 0.008 120.630 120.300 0.536 0.000 2.576 59 Y HA 0.751 5.300 4.550 -0.001 0.000 0.346 59 Y C -0.012 175.941 175.900 0.088 0.000 1.018 59 Y CA -1.669 56.513 58.100 0.135 0.000 1.050 59 Y CB 1.621 40.140 38.460 0.098 0.000 1.280 59 Y HN 0.683 nan 8.280 nan 0.000 0.474 60 A N 0.926 123.718 122.820 -0.047 0.000 2.388 60 A HA 0.197 4.517 4.320 -0.001 0.000 0.257 60 A C 0.776 178.423 177.584 0.104 0.000 1.095 60 A CA -0.319 51.762 52.037 0.074 0.000 0.791 60 A CB 0.126 19.086 19.000 -0.067 0.000 1.029 60 A HN 0.898 nan 8.150 nan 0.000 0.489 61 D N 1.312 121.788 120.400 0.127 0.000 2.133 61 D HA -0.157 4.482 4.640 -0.001 0.000 0.195 61 D C 2.038 178.334 176.300 -0.006 0.000 0.997 61 D CA 2.366 56.408 54.000 0.071 0.000 0.840 61 D CB -0.243 40.600 40.800 0.073 0.000 0.947 61 D HN 0.762 nan 8.370 nan 0.000 0.452 62 T N -2.260 112.274 114.554 -0.033 0.000 3.160 62 T HA 0.055 4.404 4.350 -0.001 0.000 0.257 62 T C 1.698 176.263 174.700 -0.225 0.000 1.147 62 T CA 0.197 62.240 62.100 -0.095 0.000 1.064 62 T CB 0.324 69.150 68.868 -0.070 0.000 0.949 62 T HN -0.050 nan 8.240 nan 0.000 0.526 63 V N -0.090 119.670 119.914 -0.257 0.000 3.473 63 V HA 0.267 4.386 4.120 -0.001 0.000 0.253 63 V C 2.323 178.199 176.094 -0.363 0.000 1.340 63 V CA 0.095 62.094 62.300 -0.501 0.000 1.103 63 V CB 0.384 31.929 31.823 -0.463 0.000 0.881 63 V HN 0.355 nan 8.190 nan 0.000 0.451 64 K N 0.962 121.237 120.400 -0.207 0.000 2.184 64 K HA -0.273 4.046 4.320 -0.001 0.000 0.210 64 K C 1.753 178.174 176.600 -0.298 0.000 1.048 64 K CA 2.335 58.480 56.287 -0.236 0.000 0.931 64 K CB -0.415 32.065 32.500 -0.032 0.000 0.718 64 K HN 0.535 nan 8.250 nan 0.000 0.465 65 G N -0.526 108.155 108.800 -0.198 0.000 2.545 65 G HA2 -0.069 3.890 3.960 -0.001 0.000 0.212 65 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.212 65 G C 1.182 176.014 174.900 -0.114 0.000 1.144 65 G CA 0.007 45.022 45.100 -0.142 0.000 0.813 65 G HN 0.270 nan 8.290 nan 0.000 0.531 66 R N -1.037 119.402 120.500 -0.102 0.000 2.210 66 R HA 0.245 4.584 4.340 -0.001 0.000 0.203 66 R C -0.184 176.280 176.300 0.273 0.000 1.010 66 R CA 0.098 56.225 56.100 0.045 0.000 1.008 66 R CB 0.128 30.452 30.300 0.040 0.000 0.923 66 R HN 0.194 nan 8.270 nan 0.000 0.469 67 F N 0.823 120.653 119.950 -0.201 0.000 2.443 67 F HA 0.393 4.919 4.527 -0.001 0.000 0.335 67 F C 0.175 175.845 175.800 -0.217 0.000 1.104 67 F CA -1.392 56.502 58.000 -0.177 0.000 1.013 67 F CB 1.966 40.899 39.000 -0.112 0.000 1.136 67 F HN -0.297 nan 8.300 nan 0.000 0.470 68 T N 4.751 119.353 114.554 0.081 0.000 2.840 68 T HA 0.488 4.838 4.350 -0.001 0.000 0.287 68 T C -0.497 174.342 174.700 0.233 0.000 0.991 68 T CA -0.395 61.801 62.100 0.160 0.000 0.964 68 T CB 1.457 70.370 68.868 0.075 0.000 0.954 68 T HN 0.490 nan 8.240 nan 0.000 0.438 69 I N 3.693 124.506 120.570 0.404 0.000 2.385 69 I HA 0.684 4.853 4.170 -0.001 0.000 0.294 69 I C -0.068 176.202 176.117 0.255 0.000 0.988 69 I CA 0.089 61.571 61.300 0.305 0.000 1.265 69 I CB 0.767 38.928 38.000 0.269 0.000 1.388 69 I HN 0.822 nan 8.210 nan 0.000 0.480 70 S N 7.029 122.909 115.700 0.300 0.000 2.615 70 S HA 0.729 5.198 4.470 -0.001 0.000 0.269 70 S C -1.078 173.716 174.600 0.323 0.000 1.161 70 S CA -1.063 57.304 58.200 0.278 0.000 0.817 70 S CB 2.095 65.468 63.200 0.287 0.000 1.131 70 S HN 0.882 nan 8.310 nan 0.000 0.467 71 R N -0.025 120.633 120.500 0.262 0.000 2.739 71 R HA 0.688 5.027 4.340 -0.001 0.000 0.271 71 R C -2.235 174.225 176.300 0.267 0.000 1.010 71 R CA -0.709 55.515 56.100 0.206 0.000 0.897 71 R CB 1.560 31.946 30.300 0.144 0.000 1.236 71 R HN 0.591 nan 8.270 nan 0.000 0.466 72 D N 1.204 121.757 120.400 0.255 0.000 2.408 72 D HA 0.205 4.844 4.640 -0.001 0.000 0.261 72 D C -0.205 176.227 176.300 0.219 0.000 1.190 72 D CA -0.504 53.641 54.000 0.241 0.000 0.910 72 D CB 1.036 42.017 40.800 0.302 0.000 1.097 72 D HN 0.514 nan 8.370 nan 0.000 0.522 73 N N 2.805 121.648 118.700 0.240 0.000 2.061 73 N HA -0.121 4.618 4.740 -0.001 0.000 0.193 73 N C -1.156 174.454 175.510 0.167 0.000 1.030 73 N CA 1.216 54.437 53.050 0.286 0.000 0.856 73 N CB -0.930 37.633 38.487 0.127 0.000 1.023 73 N HN 0.456 nan 8.380 nan 0.000 0.424 74 P HA -0.078 nan 4.420 nan 0.000 0.218 74 P C 0.838 178.138 177.300 0.001 0.000 1.148 74 P CA 1.519 64.642 63.100 0.039 0.000 0.822 74 P CB 0.069 31.791 31.700 0.036 0.000 0.784 75 K N -1.290 119.107 120.400 -0.004 0.000 2.404 75 K HA 0.115 4.434 4.320 -0.001 0.000 0.194 75 K C 0.010 176.488 176.600 -0.204 0.000 1.023 75 K CA -0.083 56.169 56.287 -0.058 0.000 1.094 75 K CB -0.259 32.246 32.500 0.009 0.000 0.841 75 K HN 0.040 nan 8.250 nan 0.000 0.523 76 N N 1.910 120.430 118.700 -0.300 0.000 2.727 76 N HA -0.136 4.603 4.740 -0.001 0.000 0.249 76 N C -1.125 173.705 175.510 -1.134 0.000 1.048 76 N CA 1.166 53.720 53.050 -0.827 0.000 0.714 76 N CB -0.953 37.194 38.487 -0.566 0.000 0.959 76 N HN 0.148 nan 8.380 nan 0.000 0.544 77 T N 0.674 114.706 114.554 -0.870 0.000 2.886 77 T HA 0.545 4.894 4.350 -0.001 0.000 0.292 77 T C -0.168 174.117 174.700 -0.692 0.000 1.012 77 T CA -0.620 61.036 62.100 -0.740 0.000 0.982 77 T CB 2.604 71.149 68.868 -0.539 0.000 1.018 77 T HN 0.191 nan 8.240 nan 0.000 0.451 78 L N 3.304 124.201 121.223 -0.544 0.000 2.325 78 L HA 0.853 5.192 4.340 -0.001 0.000 0.278 78 L C -1.711 174.935 176.870 -0.373 0.000 1.023 78 L CA -0.345 54.338 54.840 -0.262 0.000 0.811 78 L CB 0.540 42.578 42.059 -0.035 0.000 1.249 78 L HN 0.557 nan 8.230 nan 0.000 0.431 79 F N 4.415 124.608 119.950 0.405 0.000 2.611 79 F HA 0.715 5.241 4.527 -0.002 0.000 0.324 79 F C -0.836 175.108 175.800 0.239 0.000 1.061 79 F CA -0.869 57.322 58.000 0.318 0.000 0.954 79 F CB 1.732 40.804 39.000 0.120 0.000 1.301 79 F HN 0.292 nan 8.300 nan 0.000 0.482 80 L N 2.186 123.418 121.223 0.014 0.000 2.491 80 L HA 0.498 4.838 4.340 -0.001 0.000 0.267 80 L C -0.978 175.667 176.870 -0.375 0.000 0.971 80 L CA -0.382 54.178 54.840 -0.466 0.000 0.857 80 L CB 1.344 42.562 42.059 -1.401 0.000 1.226 80 L HN 0.649 nan 8.230 nan 0.000 0.408 81 Q N 4.172 123.829 119.800 -0.239 0.000 2.222 81 Q HA 0.817 5.156 4.340 -0.001 0.000 0.252 81 Q C -1.864 173.910 176.000 -0.377 0.000 0.926 81 Q CA -0.234 55.423 55.803 -0.244 0.000 0.899 81 Q CB 1.445 30.110 28.738 -0.123 0.000 1.250 81 Q HN 0.610 nan 8.270 nan 0.000 0.441 82 L N 2.899 124.173 121.223 0.086 0.000 2.611 82 L HA 0.501 4.840 4.340 -0.001 0.000 0.260 82 L C -1.088 175.833 176.870 0.086 0.000 0.924 82 L CA -0.336 54.574 54.840 0.117 0.000 0.901 82 L CB 1.884 43.989 42.059 0.076 0.000 1.369 82 L HN 0.760 nan 8.230 nan 0.000 0.415 83 R N 0.749 121.306 120.500 0.096 0.000 2.732 83 R HA 0.515 4.854 4.340 -0.001 0.000 0.278 83 R C 0.873 177.223 176.300 0.084 0.000 0.976 83 R CA -0.530 55.610 56.100 0.067 0.000 0.963 83 R CB 1.947 32.271 30.300 0.040 0.000 1.150 83 R HN 0.647 nan 8.270 nan 0.000 0.478 84 S N 1.470 117.212 115.700 0.070 0.000 2.387 84 S HA -0.168 4.301 4.470 -0.001 0.000 0.230 84 S C 1.253 175.909 174.600 0.094 0.000 1.035 84 S CA 1.701 59.951 58.200 0.083 0.000 1.014 84 S CB -0.014 63.226 63.200 0.067 0.000 0.836 84 S HN 0.610 nan 8.310 nan 0.000 0.466 85 E N 0.981 121.228 120.200 0.078 0.000 2.515 85 E HA -0.113 4.236 4.350 -0.001 0.000 0.201 85 E C 0.003 176.670 176.600 0.112 0.000 1.071 85 E CA 0.638 57.086 56.400 0.079 0.000 0.880 85 E CB -0.242 29.488 29.700 0.050 0.000 0.828 85 E HN 0.433 nan 8.360 nan 0.000 0.540 86 D N 1.148 121.643 120.400 0.159 0.000 2.349 86 D HA 0.018 4.658 4.640 -0.001 0.000 0.214 86 D C -0.125 176.365 176.300 0.316 0.000 1.063 86 D CA 0.234 54.399 54.000 0.275 0.000 0.847 86 D CB 0.289 41.297 40.800 0.345 0.000 0.933 86 D HN 0.007 nan 8.370 nan 0.000 0.513 87 T N 1.647 116.329 114.554 0.212 0.000 2.793 87 T HA 0.415 4.764 4.350 -0.001 0.000 0.289 87 T C 0.159 174.973 174.700 0.189 0.000 0.956 87 T CA 0.173 62.393 62.100 0.200 0.000 1.177 87 T CB 0.473 69.433 68.868 0.153 0.000 0.897 87 T HN 0.150 nan 8.240 nan 0.000 0.533 88 A N 3.544 126.507 122.820 0.239 0.000 2.522 88 A HA 0.605 4.924 4.320 -0.001 0.000 0.291 88 A C -1.727 175.931 177.584 0.123 0.000 1.039 88 A CA -0.936 51.157 52.037 0.093 0.000 0.643 88 A CB 0.688 19.618 19.000 -0.116 0.000 1.310 88 A HN 0.677 nan 8.150 nan 0.000 0.436 89 L N 0.768 121.976 121.223 -0.025 0.000 2.276 89 L HA 0.724 5.063 4.340 -0.001 0.000 0.286 89 L C -1.526 175.247 176.870 -0.162 0.000 1.061 89 L CA -0.065 54.739 54.840 -0.058 0.000 0.807 89 L CB 0.237 42.186 42.059 -0.184 0.000 1.177 89 L HN 0.522 nan 8.230 nan 0.000 0.429 90 Y N 5.013 125.273 120.300 -0.067 0.000 2.331 90 Y HA 0.511 5.061 4.550 -0.001 0.000 0.338 90 Y C -0.813 175.192 175.900 0.176 0.000 0.992 90 Y CA -0.155 58.021 58.100 0.127 0.000 1.121 90 Y CB 1.089 39.647 38.460 0.163 0.000 1.184 90 Y HN 0.464 nan 8.280 nan 0.000 0.469 91 Y N 1.641 122.239 120.300 0.497 0.000 2.429 91 Y HA 0.545 5.094 4.550 -0.001 0.000 0.342 91 Y C 0.024 176.015 175.900 0.152 0.000 1.004 91 Y CA -1.448 56.867 58.100 0.359 0.000 1.075 91 Y CB 1.411 40.133 38.460 0.437 0.000 1.214 91 Y HN 0.693 nan 8.280 nan 0.000 0.455 92 c N 0.912 119.489 118.600 -0.039 0.000 2.355 92 c HA 1.003 5.572 4.570 -0.001 0.000 0.332 92 c C -0.091 173.829 174.090 -0.283 0.000 1.255 92 c CA -0.781 55.218 56.329 -0.550 0.000 1.792 92 c CB -0.102 41.823 42.510 -0.976 0.000 2.300 92 c HN 0.987 nan 8.230 nan 0.000 0.515 93 A N 3.837 126.429 122.820 -0.380 0.000 2.414 93 A HA 0.816 5.135 4.320 -0.001 0.000 0.306 93 A C -0.378 177.073 177.584 -0.222 0.000 1.054 93 A CA -0.626 51.120 52.037 -0.485 0.000 0.724 93 A CB 1.125 19.384 19.000 -1.236 0.000 1.267 93 A HN 1.002 nan 8.150 nan 0.000 0.418 94 R N 1.183 121.592 120.500 -0.151 0.000 2.441 94 R HA 0.360 4.700 4.340 -0.001 0.000 0.284 94 R C -0.380 175.958 176.300 0.064 0.000 1.070 94 R CA 0.078 56.145 56.100 -0.055 0.000 1.047 94 R CB 1.112 31.267 30.300 -0.241 0.000 1.016 94 R HN 0.664 nan 8.270 nan 0.000 0.477 95 S N 2.332 118.150 115.700 0.196 0.000 2.464 95 S HA 0.337 4.806 4.470 -0.001 0.000 0.313 95 S C -0.229 174.565 174.600 0.323 0.000 1.078 95 S CA -0.518 57.848 58.200 0.277 0.000 1.096 95 S CB 0.229 63.639 63.200 0.350 0.000 1.032 95 S HN 0.704 nan 8.310 nan 0.000 0.498 96 G N 2.964 111.912 108.800 0.248 0.000 2.338 96 G HA2 0.548 4.507 3.960 -0.001 0.000 0.298 96 G HA3 0.548 4.507 3.960 -0.001 0.000 0.298 96 G C 0.279 175.305 174.900 0.210 0.000 1.140 96 G CA -0.640 44.653 45.100 0.321 0.000 0.860 96 G HN 0.812 nan 8.290 nan 0.000 0.470 97 G N 0.507 109.425 108.800 0.196 0.000 2.372 97 G HA2 0.511 4.470 3.960 -0.001 0.000 0.283 97 G HA3 0.511 4.470 3.960 -0.001 0.000 0.283 97 G C -0.363 174.586 174.900 0.082 0.000 1.177 97 G CA -0.489 44.662 45.100 0.085 0.000 0.842 97 G HN 0.636 nan 8.290 nan 0.000 0.503 98 I N 1.456 122.056 120.570 0.050 0.000 2.406 98 I HA 0.226 4.396 4.170 -0.001 0.000 0.290 98 I C 0.185 176.315 176.117 0.023 0.000 0.999 98 I CA -0.702 60.621 61.300 0.039 0.000 1.124 98 I CB 2.353 40.370 38.000 0.028 0.000 1.289 98 I HN 0.354 nan 8.210 nan 0.000 0.441 99 E N 6.151 126.364 120.200 0.022 0.000 2.321 99 E HA 0.104 4.453 4.350 -0.001 0.000 0.189 99 E C 0.016 176.621 176.600 0.008 0.000 1.125 99 E CA 0.013 56.421 56.400 0.012 0.000 1.005 99 E CB -0.182 29.526 29.700 0.014 0.000 1.140 99 E HN 0.608 nan 8.360 nan 0.000 0.457 100 M N 2.263 121.864 119.600 0.001 0.000 3.047 100 M HA -0.067 4.413 4.480 -0.001 0.000 0.296 100 M C 0.722 177.066 176.300 0.075 0.000 1.669 100 M CA 0.131 55.399 55.300 -0.053 0.000 1.574 100 M CB -0.132 32.307 32.600 -0.267 0.000 1.656 100 M HN -0.069 nan 8.290 nan 0.000 0.481 101 D N 0.731 121.139 120.400 0.013 0.000 2.289 101 D HA -0.102 4.537 4.640 -0.001 0.000 0.207 101 D C -0.390 175.729 176.300 -0.300 0.000 0.966 101 D CA 1.048 54.984 54.000 -0.106 0.000 0.868 101 D CB 0.063 40.778 40.800 -0.141 0.000 0.943 101 D HN 0.395 nan 8.370 nan 0.000 0.514 102 Y N -1.255 119.067 120.300 0.036 0.000 2.421 102 Y HA 0.446 4.996 4.550 -0.001 0.000 0.339 102 Y C -1.023 174.934 175.900 0.096 0.000 0.996 102 Y CA -1.189 56.942 58.100 0.053 0.000 1.046 102 Y CB 1.465 39.829 38.460 -0.160 0.000 1.226 102 Y HN -0.225 nan 8.280 nan 0.000 0.445 103 W N 1.073 122.396 121.300 0.040 0.000 2.781 103 W HA 0.734 5.393 4.660 -0.002 0.000 0.345 103 W C 0.298 176.858 176.519 0.068 0.000 1.085 103 W CA -1.211 56.136 57.345 0.002 0.000 1.198 103 W CB 1.541 30.916 29.460 -0.141 0.000 1.423 103 W HN 0.671 nan 8.180 nan 0.000 0.532 104 G N 0.022 109.051 108.800 0.381 0.000 2.535 104 G HA2 0.205 4.164 3.960 -0.001 0.000 0.303 104 G HA3 0.205 4.164 3.960 -0.001 0.000 0.303 104 G C 0.245 175.420 174.900 0.459 0.000 1.237 104 G CA -0.394 44.896 45.100 0.317 0.000 0.986 104 G HN 0.581 nan 8.290 nan 0.000 0.494 105 Q N -0.918 119.072 119.800 0.316 0.000 2.230 105 Q HA 0.258 4.597 4.340 -0.001 0.000 0.202 105 Q C 1.129 177.276 176.000 0.245 0.000 0.963 105 Q CA 1.023 57.007 55.803 0.302 0.000 0.866 105 Q CB -0.225 28.608 28.738 0.159 0.000 0.931 105 Q HN 1.243 nan 8.270 nan 0.000 0.452 106 G N -0.127 108.769 108.800 0.160 0.000 2.699 106 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.686 106 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.686 106 G C -0.659 174.241 174.900 -0.001 0.000 1.301 106 G CA -0.358 44.703 45.100 -0.064 0.000 0.816 106 G HN 0.242 nan 8.290 nan 0.000 0.595 107 T N -0.339 114.252 114.554 0.061 0.000 2.829 107 T HA 0.744 5.093 4.350 -0.001 0.000 0.280 107 T C 0.218 174.966 174.700 0.081 0.000 0.999 107 T CA -0.072 62.071 62.100 0.071 0.000 0.983 107 T CB 1.784 70.707 68.868 0.091 0.000 0.968 107 T HN 1.393 nan 8.240 nan 0.000 0.446 108 S N 1.574 117.301 115.700 0.045 0.000 2.499 108 S HA 0.575 5.045 4.470 -0.001 0.000 0.279 108 S C -0.198 174.442 174.600 0.066 0.000 1.219 108 S CA -0.870 57.368 58.200 0.062 0.000 1.062 108 S CB 0.935 64.146 63.200 0.017 0.000 0.978 108 S HN 0.599 nan 8.310 nan 0.000 0.489 109 V N 3.362 123.354 119.914 0.130 0.000 2.409 109 V HA 0.436 4.555 4.120 -0.001 0.000 0.291 109 V C -0.183 175.977 176.094 0.111 0.000 1.020 109 V CA -0.487 61.859 62.300 0.075 0.000 0.848 109 V CB 1.703 33.534 31.823 0.013 0.000 0.990 109 V HN 1.008 nan 8.190 nan 0.000 0.430 110 T N 4.572 119.173 114.554 0.078 0.000 2.772 110 T HA 0.406 4.755 4.350 -0.001 0.000 0.288 110 T C -0.194 174.583 174.700 0.127 0.000 0.994 110 T CA -0.346 61.820 62.100 0.110 0.000 0.951 110 T CB 1.351 70.268 68.868 0.082 0.000 0.933 110 T HN 0.306 nan 8.240 nan 0.000 0.447 111 V N 3.723 123.720 119.914 0.139 0.000 2.304 111 V HA 0.620 4.739 4.120 -0.001 0.000 0.262 111 V C 0.291 176.469 176.094 0.141 0.000 1.061 111 V CA -0.243 62.130 62.300 0.122 0.000 0.872 111 V CB 0.316 32.206 31.823 0.112 0.000 1.077 111 V HN 0.914 nan 8.190 nan 0.000 0.480 112 S N 2.845 118.641 115.700 0.159 0.000 2.570 112 S HA 0.472 4.941 4.470 -0.001 0.000 0.270 112 S C 0.555 175.211 174.600 0.094 0.000 1.149 112 S CA 0.108 58.398 58.200 0.150 0.000 0.837 112 S CB 2.272 65.650 63.200 0.298 0.000 1.124 112 S HN 0.708 nan 8.310 nan 0.000 0.465 113 S N 1.458 117.164 115.700 0.010 0.000 2.554 113 S HA 0.515 4.984 4.470 -0.001 0.000 0.226 113 S C 0.703 175.243 174.600 -0.101 0.000 0.980 113 S CA 0.090 58.278 58.200 -0.021 0.000 0.939 113 S CB 0.069 63.255 63.200 -0.023 0.000 0.832 113 S HN 1.073 nan 8.310 nan 0.000 0.486 114 A N 2.318 124.991 122.820 -0.244 0.000 2.445 114 A HA 0.413 4.733 4.320 -0.001 0.000 0.242 114 A C 0.492 177.876 177.584 -0.332 0.000 1.075 114 A CA -0.226 51.508 52.037 -0.506 0.000 0.777 114 A CB 0.276 18.547 19.000 -1.214 0.000 1.013 114 A HN 0.220 nan 8.150 nan 0.000 0.493 115 K N 1.663 121.937 120.400 -0.209 0.000 2.249 115 K HA 0.196 4.515 4.320 -0.001 0.000 0.280 115 K C -0.123 176.573 176.600 0.160 0.000 1.033 115 K CA 0.016 56.301 56.287 -0.003 0.000 0.946 115 K CB 0.474 32.972 32.500 -0.003 0.000 1.005 115 K HN 0.794 nan 8.250 nan 0.000 0.469 116 T N 1.839 116.548 114.554 0.258 0.000 2.758 116 T HA 0.075 4.424 4.350 -0.001 0.000 0.281 116 T C 0.018 174.887 174.700 0.283 0.000 0.963 116 T CA -0.103 62.204 62.100 0.344 0.000 1.201 116 T CB -0.247 68.755 68.868 0.224 0.000 0.906 116 T HN 0.406 nan 8.240 nan 0.000 0.528 117 T N 5.660 120.430 114.554 0.360 0.000 2.848 117 T HA 0.491 4.841 4.350 -0.001 0.000 0.285 117 T C -2.691 172.172 174.700 0.272 0.000 0.995 117 T CA -1.550 60.703 62.100 0.254 0.000 0.970 117 T CB 1.810 70.789 68.868 0.185 0.000 0.976 117 T HN 0.258 nan 8.240 nan 0.000 0.441 118 P HA 0.265 nan 4.420 nan 0.000 0.272 118 P C -2.471 174.870 177.300 0.069 0.000 1.223 118 P CA -1.381 61.830 63.100 0.186 0.000 0.784 118 P CB -0.113 31.662 31.700 0.125 0.000 0.923 119 P HA 0.141 nan 4.420 nan 0.000 0.282 119 P C -0.892 176.355 177.300 -0.088 0.000 1.249 119 P CA -0.172 62.906 63.100 -0.037 0.000 0.806 119 P CB 0.801 32.392 31.700 -0.181 0.000 0.984 120 S N 1.150 116.771 115.700 -0.131 0.000 2.429 120 S HA 0.346 4.815 4.470 -0.001 0.000 0.302 120 S C 0.037 174.283 174.600 -0.590 0.000 1.115 120 S CA -0.557 57.447 58.200 -0.327 0.000 1.095 120 S CB 0.476 63.524 63.200 -0.254 0.000 0.987 120 S HN 0.194 nan 8.310 nan 0.000 0.474 121 V N 4.985 124.553 119.914 -0.576 0.000 2.398 121 V HA 0.473 4.593 4.120 -0.001 0.000 0.286 121 V C -1.216 174.581 176.094 -0.494 0.000 1.026 121 V CA -0.660 61.362 62.300 -0.464 0.000 0.868 121 V CB 0.420 32.099 31.823 -0.241 0.000 0.982 121 V HN 0.754 nan 8.190 nan 0.000 0.443 122 Y N 5.614 125.929 120.300 0.026 0.000 2.409 122 Y HA 0.581 5.130 4.550 -0.001 0.000 0.343 122 Y C -2.329 173.605 175.900 0.058 0.000 0.973 122 Y CA -3.251 54.871 58.100 0.038 0.000 1.064 122 Y CB 2.074 40.560 38.460 0.043 0.000 1.207 122 Y HN 0.411 nan 8.280 nan 0.000 0.452 123 P HA 0.217 nan 4.420 nan 0.000 0.279 123 P C -1.042 176.366 177.300 0.179 0.000 1.239 123 P CA -0.331 62.883 63.100 0.190 0.000 0.789 123 P CB 1.607 33.399 31.700 0.153 0.000 0.933 124 L N 2.899 124.235 121.223 0.189 0.000 2.356 124 L HA 0.532 4.872 4.340 -0.001 0.000 0.264 124 L C 0.448 177.387 176.870 0.115 0.000 1.029 124 L CA -0.494 54.432 54.840 0.143 0.000 0.897 124 L CB 0.399 42.553 42.059 0.157 0.000 1.256 124 L HN 0.415 nan 8.230 nan 0.000 0.444 125 A N 4.174 127.045 122.820 0.085 0.000 2.324 125 A HA 0.928 5.247 4.320 -0.001 0.000 0.330 125 A C -2.376 175.233 177.584 0.041 0.000 1.165 125 A CA -1.441 50.633 52.037 0.062 0.000 0.813 125 A CB 0.382 19.418 19.000 0.060 0.000 1.197 125 A HN 0.474 nan 8.150 nan 0.000 0.484 126 P HA 0.225 nan 4.420 nan 0.000 0.266 126 P C 0.534 177.845 177.300 0.017 0.000 1.193 126 P CA 0.426 63.538 63.100 0.020 0.000 0.770 126 P CB 0.528 32.236 31.700 0.013 0.000 0.836 127 G N 0.358 109.166 108.800 0.013 0.000 2.537 127 G HA2 0.179 4.138 3.960 -0.001 0.000 0.273 127 G HA3 0.179 4.138 3.960 -0.001 0.000 0.273 127 G C 1.253 176.158 174.900 0.008 0.000 1.189 127 G CA -0.064 45.041 45.100 0.010 0.000 0.881 127 G HN 0.469 nan 8.290 nan 0.000 0.535 128 S N 0.647 116.351 115.700 0.007 0.000 2.393 128 S HA -0.254 4.215 4.470 -0.001 0.000 0.234 128 S C 2.269 176.872 174.600 0.005 0.000 1.064 128 S CA 2.116 60.319 58.200 0.006 0.000 1.088 128 S CB -0.533 62.670 63.200 0.005 0.000 0.939 128 S HN 1.175 nan 8.310 nan 0.000 0.448 129 A N 0.658 123.481 122.820 0.004 0.000 2.233 129 A HA 0.593 4.912 4.320 -0.001 0.000 0.230 129 A C 0.892 178.478 177.584 0.003 0.000 1.347 129 A CA 0.572 52.611 52.037 0.003 0.000 1.087 129 A CB -1.138 17.864 19.000 0.002 0.000 0.871 129 A HN 0.796 nan 8.150 nan 0.000 0.519 130 A N 0.514 123.337 122.820 0.004 0.000 3.227 130 A HA 0.226 4.546 4.320 -0.001 0.000 0.283 130 A C 0.694 178.280 177.584 0.003 0.000 2.055 130 A CA 0.233 52.273 52.037 0.004 0.000 1.475 130 A CB -0.692 18.312 19.000 0.006 0.000 0.905 130 A HN 0.602 nan 8.150 nan 0.000 0.593 131 Q N 0.823 120.624 119.800 0.002 0.000 2.299 131 Q HA 0.607 4.946 4.340 -0.001 0.000 0.246 131 Q C -0.185 175.816 176.000 0.001 0.000 0.935 131 Q CA 0.556 56.360 55.803 0.001 0.000 0.887 131 Q CB 0.883 29.622 28.738 0.001 0.000 1.223 131 Q HN 0.541 nan 8.270 nan 0.000 0.439 132 T N 3.579 118.133 114.554 -0.000 0.000 3.087 132 T HA 0.388 4.737 4.350 -0.001 0.000 0.351 132 T C -0.695 174.004 174.700 -0.002 0.000 1.520 132 T CA -0.710 61.389 62.100 -0.001 0.000 1.111 132 T CB 0.617 69.483 68.868 -0.003 0.000 1.353 132 T HN 0.731 nan 8.240 nan 0.000 0.481 133 N N 0.872 119.570 118.700 -0.003 0.000 2.374 133 N HA 0.098 4.837 4.740 -0.001 0.000 0.272 133 N C 1.904 177.412 175.510 -0.004 0.000 1.340 133 N CA 0.548 53.597 53.050 -0.003 0.000 0.919 133 N CB -0.283 38.202 38.487 -0.002 0.000 1.087 133 N HN 0.690 nan 8.380 nan 0.000 0.454 134 S N -0.181 115.516 115.700 -0.005 0.000 2.423 134 S HA 0.022 4.491 4.470 -0.001 0.000 0.231 134 S C 0.951 175.545 174.600 -0.011 0.000 1.014 134 S CA 0.845 59.041 58.200 -0.007 0.000 0.965 134 S CB 0.020 63.216 63.200 -0.007 0.000 0.785 134 S HN 0.291 nan 8.310 nan 0.000 0.495 135 M N 2.100 121.693 119.600 -0.012 0.000 2.644 135 M HA 0.623 5.103 4.480 -0.001 0.000 0.316 135 M C -0.521 175.768 176.300 -0.019 0.000 1.200 135 M CA -1.152 54.137 55.300 -0.019 0.000 0.944 135 M CB 1.615 34.203 32.600 -0.020 0.000 1.691 135 M HN 0.187 nan 8.290 nan 0.000 0.471 136 V N -1.053 118.844 119.914 -0.028 0.000 2.735 136 V HA 0.819 4.939 4.120 -0.001 0.000 0.310 136 V C -0.465 175.601 176.094 -0.045 0.000 1.061 136 V CA -0.423 61.860 62.300 -0.028 0.000 0.913 136 V CB 1.747 33.556 31.823 -0.024 0.000 1.005 136 V HN 0.841 nan 8.190 nan 0.000 0.428 137 T N 6.149 120.682 114.554 -0.035 0.000 2.794 137 T HA 0.780 5.130 4.350 -0.001 0.000 0.280 137 T C -0.628 174.046 174.700 -0.045 0.000 0.987 137 T CA -0.222 61.850 62.100 -0.047 0.000 0.993 137 T CB 1.179 70.041 68.868 -0.009 0.000 0.939 137 T HN 0.543 nan 8.240 nan 0.000 0.449 138 L N 1.777 122.940 121.223 -0.101 0.000 2.211 138 L HA 1.018 5.357 4.340 -0.001 0.000 0.259 138 L C 0.674 177.522 176.870 -0.037 0.000 1.031 138 L CA -0.473 54.330 54.840 -0.063 0.000 0.877 138 L CB 1.516 43.508 42.059 -0.111 0.000 1.457 138 L HN 0.889 nan 8.230 nan 0.000 0.466 139 G N -1.440 107.455 108.800 0.159 0.000 2.451 139 G HA2 0.505 4.465 3.960 -0.001 0.000 0.292 139 G HA3 0.505 4.465 3.960 -0.001 0.000 0.292 139 G C -2.281 172.949 174.900 0.550 0.000 1.427 139 G CA -0.403 44.937 45.100 0.399 0.000 0.792 139 G HN 0.602 nan 8.290 nan 0.000 0.498 140 c N -0.396 118.506 118.600 0.503 0.000 2.609 140 c HA 0.741 5.310 4.570 -0.001 0.000 0.313 140 c C -0.607 173.605 174.090 0.204 0.000 1.175 140 c CA -0.582 55.899 56.329 0.253 0.000 1.434 140 c CB 0.974 43.485 42.510 0.002 0.000 2.005 140 c HN 0.841 nan 8.230 nan 0.000 0.471 141 L N 4.793 126.123 121.223 0.179 0.000 2.287 141 L HA 0.758 5.097 4.340 -0.001 0.000 0.287 141 L C -0.222 176.713 176.870 0.107 0.000 1.022 141 L CA 0.024 54.974 54.840 0.184 0.000 0.814 141 L CB 1.451 43.664 42.059 0.257 0.000 1.217 141 L HN 0.583 nan 8.230 nan 0.000 0.420 142 V N 3.993 123.965 119.914 0.096 0.000 2.293 142 V HA 0.554 4.673 4.120 -0.001 0.000 0.275 142 V C -0.423 175.779 176.094 0.180 0.000 1.021 142 V CA -0.488 61.837 62.300 0.041 0.000 0.815 142 V CB 0.882 32.673 31.823 -0.053 0.000 1.025 142 V HN 0.852 nan 8.190 nan 0.000 0.448 143 K N 4.353 124.828 120.400 0.124 0.000 2.182 143 K HA 0.679 4.998 4.320 -0.001 0.000 0.262 143 K C 0.758 177.449 176.600 0.152 0.000 0.957 143 K CA -0.045 56.343 56.287 0.168 0.000 0.842 143 K CB 1.495 34.129 32.500 0.223 0.000 1.099 143 K HN 1.483 nan 8.250 nan 0.000 0.438 144 G N 3.357 112.224 108.800 0.112 0.000 2.333 144 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.296 144 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.296 144 G C -0.699 174.269 174.900 0.113 0.000 1.059 144 G CA 0.874 46.017 45.100 0.070 0.000 1.050 144 G HN 0.621 nan 8.290 nan 0.000 0.508 145 Y N -1.987 118.339 120.300 0.042 0.000 2.567 145 Y HA 0.890 5.440 4.550 -0.001 0.000 0.333 145 Y C -0.456 175.553 175.900 0.181 0.000 1.106 145 Y CA -3.129 54.941 58.100 -0.049 0.000 1.157 145 Y CB 1.565 39.780 38.460 -0.407 0.000 1.277 145 Y HN 0.431 nan 8.280 nan 0.000 0.490 146 F N 3.117 123.190 119.950 0.206 0.000 2.639 146 F HA 0.575 5.101 4.527 -0.002 0.000 0.320 146 F C -3.033 173.020 175.800 0.422 0.000 1.128 146 F CA -1.866 56.306 58.000 0.285 0.000 1.037 146 F CB 2.299 41.375 39.000 0.127 0.000 1.288 146 F HN 0.453 nan 8.300 nan 0.000 0.463 147 P HA 0.264 nan 4.420 nan 0.000 0.325 147 P C -0.942 176.328 177.300 -0.051 0.000 1.298 147 P CA -0.301 62.377 63.100 -0.703 0.000 0.771 147 P CB 1.244 32.506 31.700 -0.729 0.000 1.389 148 E N 0.261 120.308 120.200 -0.256 0.000 2.408 148 E HA 0.203 4.552 4.350 -0.001 0.000 0.259 148 E C -1.698 174.884 176.600 -0.029 0.000 1.110 148 E CA -0.727 55.569 56.400 -0.173 0.000 0.929 148 E CB -0.183 29.285 29.700 -0.387 0.000 0.971 148 E HN 0.421 nan 8.360 nan 0.000 0.438 149 P HA 0.464 nan 4.420 nan 0.000 0.321 149 P C -1.071 176.227 177.300 -0.004 0.000 1.277 149 P CA -0.651 62.443 63.100 -0.010 0.000 0.839 149 P CB 1.476 33.149 31.700 -0.044 0.000 1.352 150 V N -0.515 119.317 119.914 -0.136 0.000 2.808 150 V HA 0.460 4.579 4.120 -0.001 0.000 0.308 150 V C -0.465 175.536 176.094 -0.155 0.000 1.099 150 V CA -0.373 61.782 62.300 -0.241 0.000 0.920 150 V CB 2.230 33.658 31.823 -0.658 0.000 1.014 150 V HN 0.904 nan 8.190 nan 0.000 0.425 151 T N 2.364 116.841 114.554 -0.129 0.000 2.859 151 T HA 0.843 5.193 4.350 -0.001 0.000 0.281 151 T C -0.857 173.767 174.700 -0.127 0.000 1.005 151 T CA -0.682 61.358 62.100 -0.100 0.000 1.025 151 T CB 1.673 70.496 68.868 -0.076 0.000 0.977 151 T HN 0.414 nan 8.240 nan 0.000 0.458 152 V N 3.275 123.120 119.914 -0.114 0.000 2.588 152 V HA 0.795 4.914 4.120 -0.001 0.000 0.304 152 V C 0.348 176.351 176.094 -0.151 0.000 1.042 152 V CA -0.688 61.511 62.300 -0.169 0.000 0.877 152 V CB 1.810 33.542 31.823 -0.151 0.000 0.996 152 V HN 1.328 nan 8.190 nan 0.000 0.425 153 T N -0.085 114.329 114.554 -0.234 0.000 2.883 153 T HA 0.738 5.087 4.350 -0.001 0.000 0.296 153 T C -1.561 172.977 174.700 -0.270 0.000 1.117 153 T CA -0.745 61.275 62.100 -0.134 0.000 1.006 153 T CB 1.955 70.784 68.868 -0.065 0.000 1.191 153 T HN 0.472 nan 8.240 nan 0.000 0.508 154 W N 0.827 122.117 121.300 -0.016 0.000 2.683 154 W HA 0.555 5.214 4.660 -0.001 0.000 0.329 154 W C -0.171 176.342 176.519 -0.010 0.000 1.037 154 W CA -0.347 56.993 57.345 -0.009 0.000 1.232 154 W CB 1.196 30.651 29.460 -0.008 0.000 1.390 154 W HN 0.858 nan 8.180 nan 0.000 0.465 155 N N 1.961 120.791 118.700 0.216 0.000 2.725 155 N HA -0.239 4.500 4.740 -0.001 0.000 0.251 155 N C 0.318 175.872 175.510 0.074 0.000 1.031 155 N CA 1.606 54.734 53.050 0.130 0.000 0.720 155 N CB -1.603 36.965 38.487 0.136 0.000 0.930 155 N HN 0.506 nan 8.380 nan 0.000 0.543 156 S N -2.996 112.727 115.700 0.037 0.000 3.402 156 S HA -0.185 4.284 4.470 -0.001 0.000 0.329 156 S C 1.440 176.052 174.600 0.020 0.000 1.194 156 S CA 1.935 60.142 58.200 0.010 0.000 0.951 156 S CB -1.466 61.738 63.200 0.006 0.000 0.975 156 S HN 1.669 nan 8.310 nan 0.000 0.574 157 G N -1.119 107.709 108.800 0.046 0.000 2.218 157 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.216 157 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.216 157 G C 0.848 175.776 174.900 0.046 0.000 0.994 157 G CA 0.633 45.759 45.100 0.043 0.000 0.637 157 G HN 0.755 nan 8.290 nan 0.000 0.505 158 S N -0.226 115.504 115.700 0.050 0.000 2.348 158 S HA 0.071 4.540 4.470 -0.001 0.000 0.221 158 S C 0.967 175.592 174.600 0.042 0.000 1.033 158 S CA 0.928 59.151 58.200 0.039 0.000 1.010 158 S CB -0.062 63.161 63.200 0.038 0.000 0.891 158 S HN 0.332 nan 8.310 nan 0.000 0.442 159 L N 2.699 123.964 121.223 0.070 0.000 2.433 159 L HA 0.205 4.544 4.340 -0.001 0.000 0.284 159 L C 1.076 177.983 176.870 0.063 0.000 1.120 159 L CA 0.101 54.974 54.840 0.055 0.000 0.879 159 L CB 0.444 42.551 42.059 0.080 0.000 1.232 159 L HN 0.264 nan 8.230 nan 0.000 0.454 160 S N -0.642 115.068 115.700 0.016 0.000 2.593 160 S HA 0.219 4.689 4.470 -0.001 0.000 0.235 160 S C 0.865 175.442 174.600 -0.039 0.000 1.059 160 S CA -0.274 57.931 58.200 0.008 0.000 0.953 160 S CB 0.250 63.452 63.200 0.005 0.000 0.897 160 S HN 0.415 nan 8.310 nan 0.000 0.507 161 S N 0.928 116.595 115.700 -0.054 0.000 2.586 161 S HA 0.550 5.019 4.470 -0.001 0.000 0.274 161 S C 1.001 175.528 174.600 -0.122 0.000 1.281 161 S CA 0.464 58.615 58.200 -0.081 0.000 1.035 161 S CB 0.549 63.713 63.200 -0.059 0.000 0.962 161 S HN 1.384 nan 8.310 nan 0.000 0.512 162 G N 1.769 110.477 108.800 -0.155 0.000 2.273 162 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.280 162 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.280 162 G C -0.218 174.532 174.900 -0.250 0.000 1.047 162 G CA 0.301 45.291 45.100 -0.183 0.000 0.869 162 G HN 0.768 nan 8.290 nan 0.000 0.502 163 V N -0.159 119.567 119.914 -0.313 0.000 2.555 163 V HA 0.648 4.768 4.120 -0.001 0.000 0.302 163 V C -0.110 175.749 176.094 -0.392 0.000 1.038 163 V CA -0.859 61.288 62.300 -0.255 0.000 0.887 163 V CB 1.949 33.724 31.823 -0.080 0.000 0.991 163 V HN 0.436 nan 8.190 nan 0.000 0.434 164 H N 1.244 120.253 119.070 -0.103 0.000 2.970 164 H HA 0.467 5.022 4.556 -0.001 0.000 0.315 164 H C -0.477 174.613 175.328 -0.397 0.000 0.992 164 H CA -0.304 55.547 56.048 -0.329 0.000 1.363 164 H CB 1.535 31.015 29.762 -0.470 0.000 1.532 164 H HN 0.610 nan 8.280 nan 0.000 0.514 165 T N 4.968 119.400 114.554 -0.204 0.000 2.801 165 T HA 0.232 4.581 4.350 -0.001 0.000 0.306 165 T C -0.236 174.369 174.700 -0.158 0.000 1.020 165 T CA -0.618 61.448 62.100 -0.058 0.000 0.948 165 T CB -0.222 68.669 68.868 0.039 0.000 0.962 165 T HN 0.218 nan 8.240 nan 0.000 0.465 166 F N 3.610 123.639 119.950 0.132 0.000 2.418 166 F HA 0.382 4.908 4.527 -0.001 0.000 0.341 166 F C -1.708 174.147 175.800 0.092 0.000 1.120 166 F CA -2.657 55.405 58.000 0.103 0.000 1.232 166 F CB -0.347 38.708 39.000 0.091 0.000 1.175 166 F HN 0.310 nan 8.300 nan 0.000 0.569 167 P HA 0.129 nan 4.420 nan 0.000 0.267 167 P C -0.841 176.568 177.300 0.183 0.000 1.200 167 P CA -0.171 63.023 63.100 0.157 0.000 0.772 167 P CB 0.476 32.253 31.700 0.128 0.000 0.855 168 A N 2.603 125.513 122.820 0.151 0.000 2.371 168 A HA 0.404 4.724 4.320 -0.001 0.000 0.257 168 A C -0.309 177.414 177.584 0.232 0.000 1.089 168 A CA -0.160 51.993 52.037 0.193 0.000 0.794 168 A CB 0.098 19.178 19.000 0.134 0.000 1.029 168 A HN 0.368 nan 8.150 nan 0.000 0.488 169 V N 2.992 123.045 119.914 0.232 0.000 2.495 169 V HA 0.313 4.432 4.120 -0.001 0.000 0.298 169 V C -0.387 175.786 176.094 0.132 0.000 1.031 169 V CA -0.566 61.841 62.300 0.178 0.000 0.871 169 V CB 1.343 33.225 31.823 0.098 0.000 0.988 169 V HN 0.785 nan 8.190 nan 0.000 0.432 170 L N 5.515 126.757 121.223 0.031 0.000 2.295 170 L HA 0.432 4.771 4.340 -0.001 0.000 0.288 170 L C -0.049 176.722 176.870 -0.165 0.000 1.079 170 L CA 0.617 55.281 54.840 -0.295 0.000 0.830 170 L CB 0.400 42.200 42.059 -0.432 0.000 1.200 170 L HN 0.694 nan 8.230 nan 0.000 0.438 171 Q N 3.944 123.651 119.800 -0.155 0.000 2.339 171 Q HA 0.390 4.729 4.340 -0.001 0.000 0.268 171 Q C -0.342 175.593 176.000 -0.108 0.000 1.027 171 Q CA -0.557 55.189 55.803 -0.095 0.000 0.759 171 Q CB 1.512 30.219 28.738 -0.051 0.000 1.244 171 Q HN 0.748 nan 8.270 nan 0.000 0.464 172 S N 2.546 118.185 115.700 -0.102 0.000 3.625 172 S HA -0.193 4.276 4.470 -0.001 0.000 0.426 172 S C -0.050 174.461 174.600 -0.148 0.000 0.884 172 S CA 1.048 59.186 58.200 -0.104 0.000 1.322 172 S CB -1.540 61.615 63.200 -0.075 0.000 0.905 172 S HN 1.119 nan 8.310 nan 0.000 0.586 173 D N -1.047 119.238 120.400 -0.192 0.000 2.733 173 D HA -0.206 4.434 4.640 -0.001 0.000 0.228 173 D C -0.198 175.942 176.300 -0.267 0.000 1.182 173 D CA 1.411 55.233 54.000 -0.297 0.000 0.620 173 D CB -1.193 39.357 40.800 -0.417 0.000 1.027 173 D HN 0.720 nan 8.370 nan 0.000 0.415 174 L N -0.060 121.046 121.223 -0.195 0.000 2.543 174 L HA 0.393 4.732 4.340 -0.001 0.000 0.265 174 L C -0.768 175.945 176.870 -0.262 0.000 0.945 174 L CA -1.208 53.556 54.840 -0.126 0.000 0.869 174 L CB 1.268 43.283 42.059 -0.075 0.000 1.294 174 L HN -0.017 nan 8.230 nan 0.000 0.405 175 Y N 1.283 121.405 120.300 -0.296 0.000 2.307 175 Y HA 0.526 5.075 4.550 -0.001 0.000 0.324 175 Y C 0.617 176.231 175.900 -0.477 0.000 1.238 175 Y CA -0.002 57.776 58.100 -0.538 0.000 1.280 175 Y CB 1.872 39.643 38.460 -1.149 0.000 1.248 175 Y HN 0.368 nan 8.280 nan 0.000 0.508 176 T N 4.280 118.841 114.554 0.012 0.000 2.952 176 T HA 0.619 4.968 4.350 -0.001 0.000 0.305 176 T C -1.550 173.283 174.700 0.223 0.000 1.064 176 T CA -0.714 61.470 62.100 0.141 0.000 1.008 176 T CB 1.299 70.228 68.868 0.101 0.000 1.078 176 T HN 0.600 nan 8.240 nan 0.000 0.459 177 L N 1.910 123.300 121.223 0.278 0.000 2.469 177 L HA 0.915 5.254 4.340 -0.001 0.000 0.256 177 L C -1.223 175.781 176.870 0.225 0.000 1.006 177 L CA -0.518 54.477 54.840 0.257 0.000 0.832 177 L CB 2.151 44.382 42.059 0.286 0.000 1.421 177 L HN 0.818 nan 8.230 nan 0.000 0.410 178 S N 1.006 116.866 115.700 0.266 0.000 2.627 178 S HA 0.819 5.289 4.470 -0.001 0.000 0.283 178 S C -0.985 173.883 174.600 0.447 0.000 1.127 178 S CA -0.696 57.674 58.200 0.284 0.000 0.863 178 S CB 1.774 65.088 63.200 0.191 0.000 1.121 178 S HN 0.735 nan 8.310 nan 0.000 0.479 179 S N 0.599 116.566 115.700 0.446 0.000 2.548 179 S HA 0.789 5.258 4.470 -0.001 0.000 0.276 179 S C -0.866 174.087 174.600 0.589 0.000 1.129 179 S CA -0.468 58.051 58.200 0.533 0.000 0.931 179 S CB 1.319 64.813 63.200 0.490 0.000 1.068 179 S HN 1.289 nan 8.310 nan 0.000 0.480 180 S N 2.216 118.186 115.700 0.450 0.000 2.607 180 S HA 0.938 5.407 4.470 -0.001 0.000 0.303 180 S C -0.702 173.807 174.600 -0.152 0.000 1.086 180 S CA -0.685 57.634 58.200 0.198 0.000 0.995 180 S CB 1.397 64.760 63.200 0.272 0.000 1.084 180 S HN 1.078 nan 8.310 nan 0.000 0.507 181 V N -0.822 118.833 119.914 -0.433 0.000 2.888 181 V HA 0.731 4.850 4.120 -0.001 0.000 0.309 181 V C -0.677 175.222 176.094 -0.325 0.000 1.114 181 V CA -0.746 61.209 62.300 -0.575 0.000 0.940 181 V CB 1.488 32.668 31.823 -1.071 0.000 1.021 181 V HN 0.961 nan 8.190 nan 0.000 0.426 182 T N 3.286 117.709 114.554 -0.218 0.000 2.786 182 T HA 0.705 5.054 4.350 -0.001 0.000 0.283 182 T C -0.252 174.372 174.700 -0.128 0.000 0.992 182 T CA -0.468 61.553 62.100 -0.131 0.000 0.954 182 T CB 1.423 70.252 68.868 -0.064 0.000 0.934 182 T HN 1.227 nan 8.240 nan 0.000 0.440 183 V N 1.822 121.671 119.914 -0.110 0.000 2.864 183 V HA 0.807 4.926 4.120 -0.001 0.000 0.314 183 V C -3.056 173.008 176.094 -0.051 0.000 1.073 183 V CA -3.417 58.834 62.300 -0.082 0.000 0.956 183 V CB 1.671 33.443 31.823 -0.085 0.000 1.023 183 V HN 0.450 nan 8.190 nan 0.000 0.435 184 P HA 0.216 nan 4.420 nan 0.000 0.267 184 P C 0.846 178.134 177.300 -0.021 0.000 1.200 184 P CA 0.342 63.427 63.100 -0.024 0.000 0.772 184 P CB 0.779 32.468 31.700 -0.019 0.000 0.855 185 S N 1.460 117.151 115.700 -0.016 0.000 2.365 185 S HA -0.186 4.283 4.470 -0.001 0.000 0.225 185 S C 1.946 176.542 174.600 -0.007 0.000 1.039 185 S CA 2.105 60.298 58.200 -0.011 0.000 1.033 185 S CB -0.994 62.201 63.200 -0.007 0.000 0.887 185 S HN 0.693 nan 8.310 nan 0.000 0.447 186 S N 2.146 117.842 115.700 -0.006 0.000 2.387 186 S HA -0.090 4.380 4.470 -0.001 0.000 0.230 186 S C -0.947 173.652 174.600 -0.002 0.000 1.035 186 S CA 1.208 59.406 58.200 -0.003 0.000 1.014 186 S CB -1.949 61.249 63.200 -0.003 0.000 0.836 186 S HN 0.386 nan 8.310 nan 0.000 0.466 187 P HA 0.133 nan 4.420 nan 0.000 0.237 187 P C 0.482 177.783 177.300 0.002 0.000 1.178 187 P CA 0.723 63.822 63.100 -0.002 0.000 0.766 187 P CB 0.154 31.850 31.700 -0.008 0.000 0.876 188 R N 0.336 120.836 120.500 0.001 0.000 2.532 188 R HA 0.263 4.602 4.340 -0.001 0.000 0.297 188 R C -2.257 174.049 176.300 0.009 0.000 0.984 188 R CA -1.765 54.339 56.100 0.007 0.000 0.884 188 R CB 1.581 31.882 30.300 0.001 0.000 1.182 188 R HN -0.079 nan 8.270 nan 0.000 0.442 189 P HA 0.026 nan 4.420 nan 0.000 0.257 189 P C 0.777 178.088 177.300 0.018 0.000 1.325 189 P CA 0.170 63.282 63.100 0.020 0.000 0.850 189 P CB 0.446 32.159 31.700 0.023 0.000 1.324 190 S N -0.237 115.471 115.700 0.014 0.000 2.365 190 S HA -0.138 4.332 4.470 -0.001 0.000 0.225 190 S C 0.920 175.529 174.600 0.015 0.000 1.039 190 S CA 0.920 59.128 58.200 0.013 0.000 1.033 190 S CB -0.690 62.515 63.200 0.009 0.000 0.887 190 S HN 0.161 nan 8.310 nan 0.000 0.447 191 E N 1.637 121.846 120.200 0.016 0.000 2.214 191 E HA 0.476 4.825 4.350 -0.001 0.000 0.274 191 E C -0.668 175.950 176.600 0.029 0.000 0.977 191 E CA -0.461 55.951 56.400 0.020 0.000 0.827 191 E CB 1.082 30.792 29.700 0.016 0.000 1.130 191 E HN 0.222 nan 8.360 nan 0.000 0.394 192 T N 0.772 115.348 114.554 0.036 0.000 2.889 192 T HA 0.388 4.737 4.350 -0.001 0.000 0.291 192 T C 0.029 174.772 174.700 0.072 0.000 0.995 192 T CA -0.516 61.614 62.100 0.051 0.000 1.092 192 T CB 0.787 69.684 68.868 0.048 0.000 0.954 192 T HN 0.122 nan 8.240 nan 0.000 0.506 193 V N 3.091 123.065 119.914 0.101 0.000 2.483 193 V HA 0.727 4.846 4.120 -0.001 0.000 0.297 193 V C 0.169 176.406 176.094 0.238 0.000 1.027 193 V CA -0.772 61.628 62.300 0.166 0.000 0.855 193 V CB 1.734 33.630 31.823 0.123 0.000 0.995 193 V HN 1.102 nan 8.190 nan 0.000 0.424 194 T N 2.639 117.357 114.554 0.274 0.000 2.933 194 T HA 0.529 4.878 4.350 -0.001 0.000 0.305 194 T C -0.435 174.287 174.700 0.036 0.000 1.092 194 T CA -0.609 61.592 62.100 0.168 0.000 1.008 194 T CB 1.435 70.340 68.868 0.060 0.000 1.102 194 T HN 1.075 nan 8.240 nan 0.000 0.469 195 c N 3.842 122.250 118.600 -0.321 0.000 2.341 195 c HA 0.780 5.349 4.570 -0.001 0.000 0.338 195 c C -0.239 173.588 174.090 -0.440 0.000 1.257 195 c CA -0.915 54.912 56.329 -0.837 0.000 1.883 195 c CB -0.130 41.458 42.510 -1.537 0.000 2.334 195 c HN 0.868 nan 8.230 nan 0.000 0.524 196 N N 2.879 121.345 118.700 -0.390 0.000 2.446 196 N HA 0.505 5.245 4.740 -0.001 0.000 0.265 196 N C -1.191 174.170 175.510 -0.248 0.000 0.975 196 N CA -0.255 52.654 53.050 -0.235 0.000 0.928 196 N CB 2.007 40.403 38.487 -0.151 0.000 1.160 196 N HN 0.654 nan 8.380 nan 0.000 0.495 197 V N 0.992 120.780 119.914 -0.210 0.000 2.409 197 V HA 0.716 4.835 4.120 -0.001 0.000 0.291 197 V C -0.156 175.850 176.094 -0.146 0.000 1.020 197 V CA -0.849 61.332 62.300 -0.198 0.000 0.848 197 V CB 1.348 33.041 31.823 -0.218 0.000 0.990 197 V HN 0.778 nan 8.190 nan 0.000 0.430 198 A N 2.981 125.723 122.820 -0.130 0.000 2.343 198 A HA 0.755 5.074 4.320 -0.001 0.000 0.316 198 A C -1.057 176.490 177.584 -0.062 0.000 1.104 198 A CA -0.506 51.479 52.037 -0.086 0.000 0.768 198 A CB 0.983 19.936 19.000 -0.077 0.000 1.213 198 A HN 0.981 nan 8.150 nan 0.000 0.456 199 H N 3.910 122.885 119.070 -0.157 0.000 2.736 199 H HA 0.451 5.006 4.556 -0.001 0.000 0.271 199 H C -2.430 172.844 175.328 -0.090 0.000 1.184 199 H CA -2.260 53.691 56.048 -0.162 0.000 1.378 199 H CB 1.240 30.904 29.762 -0.164 0.000 1.428 199 H HN 0.313 nan 8.280 nan 0.000 0.500 200 P HA -0.244 nan 4.420 nan 0.000 0.215 200 P C 1.307 178.419 177.300 -0.313 0.000 1.163 200 P CA 2.474 65.445 63.100 -0.215 0.000 0.894 200 P CB 0.120 31.733 31.700 -0.146 0.000 0.791 201 A N -0.514 122.003 122.820 -0.506 0.000 2.139 201 A HA -0.189 4.130 4.320 -0.001 0.000 0.221 201 A C 2.001 179.388 177.584 -0.327 0.000 1.159 201 A CA 2.298 54.088 52.037 -0.412 0.000 0.662 201 A CB -1.268 17.499 19.000 -0.388 0.000 0.796 201 A HN 0.396 nan 8.150 nan 0.000 0.463 202 S N -3.388 112.073 115.700 -0.399 0.000 2.666 202 S HA 0.316 4.785 4.470 -0.001 0.000 0.239 202 S C 0.562 175.125 174.600 -0.062 0.000 1.031 202 S CA 0.803 58.939 58.200 -0.106 0.000 1.015 202 S CB -0.100 63.163 63.200 0.106 0.000 0.981 202 S HN 0.879 nan 8.310 nan 0.000 0.547 203 S N 0.597 116.236 115.700 -0.102 0.000 3.476 203 S HA -0.148 4.322 4.470 -0.001 0.000 0.309 203 S C 0.288 174.866 174.600 -0.036 0.000 1.222 203 S CA 1.075 59.238 58.200 -0.061 0.000 0.922 203 S CB -2.540 60.637 63.200 -0.039 0.000 1.023 203 S HN 0.743 nan 8.310 nan 0.000 0.591 204 T N 2.275 116.815 114.554 -0.023 0.000 2.897 204 T HA 0.511 4.860 4.350 -0.001 0.000 0.294 204 T C 0.090 174.777 174.700 -0.022 0.000 1.004 204 T CA 0.054 62.157 62.100 0.004 0.000 1.106 204 T CB 0.894 69.803 68.868 0.069 0.000 0.949 204 T HN 0.247 nan 8.240 nan 0.000 0.520 205 K N 1.828 122.207 120.400 -0.034 0.000 2.565 205 K HA 0.584 4.903 4.320 -0.001 0.000 0.251 205 K C -1.876 174.689 176.600 -0.058 0.000 0.956 205 K CA -0.609 55.646 56.287 -0.053 0.000 0.809 205 K CB 2.418 34.889 32.500 -0.047 0.000 1.267 205 K HN 0.386 nan 8.250 nan 0.000 0.438 206 V N 2.724 122.590 119.914 -0.080 0.000 2.760 206 V HA 0.489 4.609 4.120 -0.001 0.000 0.309 206 V C -1.794 174.239 176.094 -0.101 0.000 1.077 206 V CA -0.569 61.680 62.300 -0.084 0.000 0.910 206 V CB 2.079 33.844 31.823 -0.097 0.000 1.008 206 V HN 0.698 nan 8.190 nan 0.000 0.424 207 D N 4.411 124.764 120.400 -0.079 0.000 2.278 207 D HA 0.562 5.201 4.640 -0.001 0.000 0.245 207 D C -0.874 175.385 176.300 -0.068 0.000 1.052 207 D CA -0.301 53.651 54.000 -0.081 0.000 0.834 207 D CB 1.998 42.768 40.800 -0.051 0.000 1.194 207 D HN 0.482 nan 8.370 nan 0.000 0.481 208 K N 1.914 122.264 120.400 -0.083 0.000 2.616 208 K HA 0.191 4.510 4.320 -0.001 0.000 0.241 208 K C -0.676 175.927 176.600 0.005 0.000 0.961 208 K CA -0.641 55.621 56.287 -0.042 0.000 0.942 208 K CB 0.855 33.316 32.500 -0.065 0.000 1.153 208 K HN 0.143 nan 8.250 nan 0.000 0.452 209 K N 4.593 125.015 120.400 0.036 0.000 2.326 209 K HA 0.195 4.514 4.320 -0.001 0.000 0.275 209 K C -0.273 176.389 176.600 0.103 0.000 1.018 209 K CA -0.393 55.938 56.287 0.073 0.000 0.962 209 K CB 0.494 33.028 32.500 0.056 0.000 0.953 209 K HN 0.516 nan 8.250 nan 0.000 0.475 210 I N 6.292 126.947 120.570 0.142 0.000 2.306 210 I HA 0.111 4.280 4.170 -0.001 0.000 0.288 210 I C 0.145 176.319 176.117 0.096 0.000 1.036 210 I CA -0.712 60.674 61.300 0.143 0.000 1.221 210 I CB 0.310 38.423 38.000 0.190 0.000 1.385 210 I HN 0.314 nan 8.210 nan 0.000 0.472 211 V N 5.321 125.282 119.914 0.078 0.000 2.630 211 V HA 0.687 4.807 4.120 -0.001 0.000 0.305 211 V C -2.482 173.642 176.094 0.050 0.000 1.046 211 V CA -2.198 60.136 62.300 0.057 0.000 0.934 211 V CB 1.229 33.081 31.823 0.048 0.000 1.003 211 V HN 0.469 nan 8.190 nan 0.000 0.451 212 P HA 0.297 nan 4.420 nan 0.000 0.268 212 P C -0.586 176.732 177.300 0.029 0.000 1.205 212 P CA -0.096 63.023 63.100 0.032 0.000 0.771 212 P CB 0.273 31.988 31.700 0.025 0.000 0.858 213 R N 2.170 122.686 120.500 0.026 0.000 2.401 213 R HA 0.488 4.827 4.340 -0.001 0.000 0.299 213 R C 0.662 176.972 176.300 0.017 0.000 1.064 213 R CA 0.787 56.901 56.100 0.022 0.000 1.000 213 R CB -0.741 29.571 30.300 0.020 0.000 0.973 213 R HN 0.781 nan 8.270 nan 0.000 0.438 214 D N 0.000 120.410 120.400 0.016 0.000 6.856 214 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 214 D CA 0.000 54.008 54.000 0.013 0.000 0.868 214 D CB 0.000 nan 40.800 nan 0.000 0.688 214 D HN 0.000 nan 8.370 nan 0.000 0.683