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 3lsd_1_A DATA FIRST_RESID 6 DATA SEQUENCE SQAPYLSPAV PFSGTIQGGL QDGLQITVNG TVLSSSGTRF AVNFQTGFSG DATA SEQUENCE NDIAFHFNPR FEDGGYVVCN TRQNGSWGPE ERKTHMPFQK GMPFDLCFLV DATA SEQUENCE QSSDFKVMVN GILFVQYFHR VPFHRVDTIS VNGSVQLSYI SFQ 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.603 174.600 0.006 0.000 1.055 6 S CA 0.000 58.212 58.200 0.020 0.000 1.107 6 S CB 0.000 63.220 63.200 0.034 0.000 0.593 7 Q N 1.726 121.518 119.800 -0.013 0.000 2.337 7 Q HA 0.557 4.705 4.340 -0.321 0.000 0.270 7 Q C 0.464 176.469 176.000 0.008 0.000 1.002 7 Q CA 0.023 55.775 55.803 -0.085 0.000 0.888 7 Q CB 0.726 29.252 28.738 -0.354 0.000 1.222 7 Q HN 1.180 nan 8.270 nan 0.000 0.400 8 A N 5.996 128.787 122.820 -0.048 0.000 2.425 8 A HA 0.394 4.522 4.320 -0.321 0.000 0.249 8 A C -2.173 175.384 177.584 -0.045 0.000 1.084 8 A CA -1.184 50.831 52.037 -0.037 0.000 0.781 8 A CB -0.098 18.866 19.000 -0.060 0.000 1.019 8 A HN 0.634 nan 8.150 nan 0.000 0.490 9 P HA 0.182 nan 4.420 nan 0.000 0.274 9 P C -1.233 176.013 177.300 -0.092 0.000 1.231 9 P CA 0.071 63.173 63.100 0.003 0.000 0.790 9 P CB 0.219 31.908 31.700 -0.018 0.000 0.951 10 Y N 0.877 121.292 120.300 0.193 0.000 2.404 10 Y HA 0.264 4.638 4.550 -0.294 0.000 0.344 10 Y C 0.759 176.683 175.900 0.041 0.000 0.995 10 Y CA -0.055 58.107 58.100 0.104 0.000 1.201 10 Y CB 0.069 38.536 38.460 0.012 0.000 1.151 10 Y HN 0.073 nan 8.280 nan 0.000 0.517 11 L N 2.736 124.058 121.223 0.164 0.000 2.289 11 L HA 0.281 4.429 4.340 -0.321 0.000 0.285 11 L C 0.661 177.572 176.870 0.068 0.000 1.049 11 L CA -0.754 54.145 54.840 0.099 0.000 0.804 11 L CB 1.241 43.333 42.059 0.055 0.000 1.195 11 L HN 0.727 nan 8.230 nan 0.000 0.428 12 S N 1.868 117.589 115.700 0.036 0.000 3.477 12 S HA -0.107 4.170 4.470 -0.321 0.000 0.371 12 S C -2.022 172.560 174.600 -0.031 0.000 0.965 12 S CA -0.319 57.875 58.200 -0.010 0.000 1.239 12 S CB -1.613 61.587 63.200 -0.001 0.000 0.918 12 S HN 0.531 nan 8.310 nan 0.000 0.498 13 P HA 0.373 nan 4.420 nan 0.000 0.268 13 P C 0.015 177.274 177.300 -0.068 0.000 1.204 13 P CA -0.072 62.943 63.100 -0.141 0.000 0.768 13 P CB 0.535 31.852 31.700 -0.638 0.000 0.842 14 A N 3.388 126.231 122.820 0.039 0.000 2.371 14 A HA 0.310 4.437 4.320 -0.321 0.000 0.257 14 A C 0.010 177.642 177.584 0.080 0.000 1.089 14 A CA -0.412 51.651 52.037 0.042 0.000 0.794 14 A CB 0.240 19.271 19.000 0.053 0.000 1.029 14 A HN 0.401 nan 8.150 nan 0.000 0.488 15 V N 5.053 124.991 119.914 0.040 0.000 2.294 15 V HA 0.406 4.333 4.120 -0.321 0.000 0.272 15 V C -2.141 173.983 176.094 0.050 0.000 1.027 15 V CA -0.673 61.660 62.300 0.054 0.000 0.823 15 V CB 0.670 32.496 31.823 0.005 0.000 1.030 15 V HN 0.863 nan 8.190 nan 0.000 0.457 16 P HA 0.594 nan 4.420 nan 0.000 0.309 16 P C -1.375 176.000 177.300 0.126 0.000 1.438 16 P CA -0.495 62.655 63.100 0.084 0.000 1.059 16 P CB 1.538 33.270 31.700 0.054 0.000 1.231 17 F N 1.307 121.238 119.950 -0.033 0.000 2.532 17 F HA 0.717 5.111 4.527 -0.222 0.000 0.321 17 F C -0.892 174.869 175.800 -0.066 0.000 1.089 17 F CA -0.235 57.731 58.000 -0.057 0.000 0.926 17 F CB 1.865 40.811 39.000 -0.091 0.000 1.168 17 F HN 0.150 nan 8.300 nan 0.000 0.459 18 S N 2.987 118.063 115.700 -1.039 0.000 2.672 18 S HA 0.774 5.052 4.470 -0.321 0.000 0.291 18 S C -0.552 173.418 174.600 -1.049 0.000 1.145 18 S CA -0.642 57.082 58.200 -0.793 0.000 1.013 18 S CB 1.467 64.597 63.200 -0.116 0.000 1.017 18 S HN 1.091 nan 8.310 nan 0.000 0.487 19 G N 1.438 109.723 108.800 -0.858 0.000 2.682 19 G HA2 0.546 4.314 3.960 -0.321 0.000 0.300 19 G HA3 0.546 4.314 3.960 -0.321 0.000 0.300 19 G C -0.654 174.245 174.900 -0.001 0.000 1.391 19 G CA -0.482 44.379 45.100 -0.400 0.000 0.990 19 G HN 0.496 nan 8.290 nan 0.000 0.501 20 T N 1.446 116.131 114.554 0.219 0.000 2.940 20 T HA 0.182 4.339 4.350 -0.321 0.000 0.309 20 T C 0.574 175.384 174.700 0.184 0.000 1.056 20 T CA 0.663 62.878 62.100 0.191 0.000 1.137 20 T CB 0.319 69.321 68.868 0.225 0.000 0.976 20 T HN 0.268 nan 8.240 nan 0.000 0.547 21 I N 3.852 124.495 120.570 0.121 0.000 2.297 21 I HA 0.156 4.134 4.170 -0.321 0.000 0.291 21 I C 1.626 177.731 176.117 -0.020 0.000 1.033 21 I CA -0.300 61.033 61.300 0.056 0.000 1.253 21 I CB 1.198 39.351 38.000 0.254 0.000 1.396 21 I HN 0.731 nan 8.210 nan 0.000 0.476 22 Q N 4.023 123.732 119.800 -0.153 0.000 2.077 22 Q HA -0.190 3.957 4.340 -0.321 0.000 0.206 22 Q C 2.058 178.050 176.000 -0.013 0.000 0.989 22 Q CA 1.978 57.735 55.803 -0.077 0.000 0.853 22 Q CB -0.085 28.582 28.738 -0.117 0.000 0.907 22 Q HN 0.981 nan 8.270 nan 0.000 0.418 23 G N -0.635 108.166 108.800 0.002 0.000 2.712 23 G HA2 0.286 4.053 3.960 -0.321 0.000 0.212 23 G HA3 0.286 4.053 3.960 -0.321 0.000 0.212 23 G C 0.532 175.481 174.900 0.081 0.000 1.142 23 G CA 0.301 45.429 45.100 0.047 0.000 0.789 23 G HN 0.575 nan 8.290 nan 0.000 0.535 24 G N -0.553 108.304 108.800 0.096 0.000 2.860 24 G HA2 -0.203 3.564 3.960 -0.321 0.000 0.553 24 G HA3 -0.203 3.564 3.960 -0.321 0.000 0.553 24 G C -0.043 174.964 174.900 0.179 0.000 1.439 24 G CA -0.492 44.690 45.100 0.136 0.000 0.879 24 G HN 0.525 nan 8.290 nan 0.000 0.545 25 L N 0.787 122.142 121.223 0.220 0.000 2.483 25 L HA 0.330 4.477 4.340 -0.321 0.000 0.276 25 L C 0.789 177.814 176.870 0.258 0.000 1.213 25 L CA 0.201 55.180 54.840 0.232 0.000 0.843 25 L CB 0.453 42.649 42.059 0.229 0.000 1.107 25 L HN 0.616 nan 8.230 nan 0.000 0.487 26 Q N 1.313 121.214 119.800 0.170 0.000 2.345 26 Q HA 0.192 4.340 4.340 -0.321 0.000 0.275 26 Q C -1.314 174.674 176.000 -0.019 0.000 1.063 26 Q CA -0.970 54.938 55.803 0.175 0.000 0.819 26 Q CB 2.511 31.328 28.738 0.132 0.000 1.356 26 Q HN 0.478 nan 8.270 nan 0.000 0.418 27 D N 0.312 120.672 120.400 -0.067 0.000 2.570 27 D HA 0.154 4.601 4.640 -0.321 0.000 0.243 27 D C 1.054 177.299 176.300 -0.092 0.000 1.171 27 D CA 2.416 56.279 54.000 -0.228 0.000 0.879 27 D CB 0.114 40.854 40.800 -0.100 0.000 1.143 27 D HN 0.798 nan 8.370 nan 0.000 0.511 28 G N 2.861 111.596 108.800 -0.107 0.000 2.238 28 G HA2 -0.241 3.527 3.960 -0.321 0.000 0.217 28 G HA3 -0.241 3.527 3.960 -0.321 0.000 0.217 28 G C 0.239 175.141 174.900 0.004 0.000 0.996 28 G CA -0.018 45.060 45.100 -0.037 0.000 0.632 28 G HN 0.636 nan 8.290 nan 0.000 0.503 29 L N 2.153 123.385 121.223 0.016 0.000 2.499 29 L HA 0.511 4.658 4.340 -0.321 0.000 0.273 29 L C 0.410 177.344 176.870 0.108 0.000 1.195 29 L CA 0.400 55.292 54.840 0.087 0.000 0.882 29 L CB 0.551 42.684 42.059 0.123 0.000 1.133 29 L HN 0.376 nan 8.230 nan 0.000 0.483 30 Q N 5.784 125.672 119.800 0.146 0.000 2.322 30 Q HA 0.478 4.625 4.340 -0.321 0.000 0.265 30 Q C -1.215 174.908 176.000 0.205 0.000 0.985 30 Q CA -0.585 55.315 55.803 0.162 0.000 0.849 30 Q CB 2.134 30.942 28.738 0.118 0.000 1.274 30 Q HN 0.552 nan 8.270 nan 0.000 0.449 31 I N 1.968 122.691 120.570 0.255 0.000 2.354 31 I HA 0.205 4.183 4.170 -0.321 0.000 0.286 31 I C -0.225 176.030 176.117 0.230 0.000 1.007 31 I CA -0.150 61.273 61.300 0.205 0.000 1.167 31 I CB 1.835 40.057 38.000 0.370 0.000 1.320 31 I HN 0.385 nan 8.210 nan 0.000 0.458 32 T N 5.735 120.337 114.554 0.081 0.000 2.744 32 T HA 0.486 4.644 4.350 -0.321 0.000 0.291 32 T C -0.086 174.620 174.700 0.009 0.000 0.957 32 T CA -0.474 61.686 62.100 0.099 0.000 1.002 32 T CB 1.191 70.145 68.868 0.143 0.000 0.919 32 T HN 0.168 nan 8.240 nan 0.000 0.468 33 V N 5.012 124.950 119.914 0.040 0.000 2.357 33 V HA 0.414 4.341 4.120 -0.321 0.000 0.284 33 V C 0.107 176.107 176.094 -0.158 0.000 1.018 33 V CA -0.975 61.306 62.300 -0.032 0.000 0.841 33 V CB 1.216 33.163 31.823 0.207 0.000 0.991 33 V HN 0.804 nan 8.190 nan 0.000 0.437 34 N N 3.775 122.139 118.700 -0.559 0.000 2.446 34 N HA 0.687 5.235 4.740 -0.321 0.000 0.265 34 N C -0.255 174.827 175.510 -0.713 0.000 0.975 34 N CA 0.106 52.726 53.050 -0.716 0.000 0.928 34 N CB 2.259 40.059 38.487 -1.144 0.000 1.160 34 N HN 0.832 nan 8.380 nan 0.000 0.495 35 G N 0.815 108.949 108.800 -1.109 0.000 2.721 35 G HA2 0.564 4.331 3.960 -0.321 0.000 0.296 35 G HA3 0.564 4.331 3.960 -0.321 0.000 0.296 35 G C -1.668 172.394 174.900 -1.398 0.000 1.383 35 G CA -0.313 44.150 45.100 -1.061 0.000 0.788 35 G HN 0.320 nan 8.290 nan 0.000 0.500 36 T N 0.148 114.240 114.554 -0.770 0.000 2.991 36 T HA 0.449 4.607 4.350 -0.321 0.000 0.303 36 T C -0.404 174.121 174.700 -0.291 0.000 1.015 36 T CA -0.351 61.492 62.100 -0.429 0.000 1.007 36 T CB 1.734 70.430 68.868 -0.287 0.000 1.034 36 T HN 0.505 nan 8.240 nan 0.000 0.446 37 V N 4.630 124.445 119.914 -0.166 0.000 2.521 37 V HA 0.192 4.119 4.120 -0.321 0.000 0.286 37 V C 0.519 176.476 176.094 -0.229 0.000 1.034 37 V CA -0.489 61.662 62.300 -0.248 0.000 1.045 37 V CB 0.160 31.823 31.823 -0.267 0.000 0.974 37 V HN 0.702 nan 8.190 nan 0.000 0.480 38 L N 4.703 125.793 121.223 -0.221 0.000 2.410 38 L HA 0.200 4.347 4.340 -0.321 0.000 0.273 38 L C 0.833 177.586 176.870 -0.194 0.000 1.144 38 L CA 0.231 54.966 54.840 -0.176 0.000 0.863 38 L CB 0.412 42.387 42.059 -0.141 0.000 1.140 38 L HN 0.637 nan 8.230 nan 0.000 0.463 39 S N 1.341 116.946 115.700 -0.158 0.000 2.562 39 S HA 0.062 4.340 4.470 -0.321 0.000 0.281 39 S C 0.785 175.320 174.600 -0.108 0.000 1.333 39 S CA -0.138 57.977 58.200 -0.143 0.000 1.052 39 S CB 0.906 64.044 63.200 -0.103 0.000 0.884 39 S HN 0.869 nan 8.310 nan 0.000 0.506 40 S N 0.763 116.404 115.700 -0.099 0.000 3.549 40 S HA -0.177 4.101 4.470 -0.321 0.000 0.366 40 S C 0.338 174.901 174.600 -0.062 0.000 1.012 40 S CA 0.707 58.867 58.200 -0.067 0.000 1.141 40 S CB -2.163 61.009 63.200 -0.047 0.000 0.910 40 S HN 0.633 nan 8.310 nan 0.000 0.471 41 S N 0.667 116.320 115.700 -0.078 0.000 2.902 41 S HA 0.633 4.911 4.470 -0.321 0.000 0.250 41 S C 0.705 175.276 174.600 -0.048 0.000 1.046 41 S CA 0.107 58.271 58.200 -0.060 0.000 1.069 41 S CB 0.700 63.860 63.200 -0.067 0.000 0.967 41 S HN 1.992 nan 8.310 nan 0.000 0.530 42 G N 1.432 110.207 108.800 -0.042 0.000 2.592 42 G HA2 -0.118 3.650 3.960 -0.321 0.000 0.684 42 G HA3 -0.118 3.650 3.960 -0.321 0.000 0.684 42 G C 0.169 175.064 174.900 -0.009 0.000 1.291 42 G CA -0.079 45.013 45.100 -0.015 0.000 0.891 42 G HN 0.539 nan 8.290 nan 0.000 0.544 43 T N -2.729 111.853 114.554 0.048 0.000 3.043 43 T HA 0.541 4.699 4.350 -0.321 0.000 0.272 43 T C 0.652 175.483 174.700 0.218 0.000 0.990 43 T CA 0.726 62.903 62.100 0.128 0.000 0.897 43 T CB 0.247 69.176 68.868 0.101 0.000 1.111 43 T HN 0.919 nan 8.240 nan 0.000 0.529 44 R N 0.602 121.189 120.500 0.145 0.000 2.774 44 R HA 0.747 4.894 4.340 -0.321 0.000 0.272 44 R C -1.610 174.794 176.300 0.173 0.000 1.000 44 R CA -1.072 55.087 56.100 0.098 0.000 0.906 44 R CB 1.577 31.838 30.300 -0.065 0.000 1.227 44 R HN 0.295 nan 8.270 nan 0.000 0.468 45 F N -1.018 118.901 119.950 -0.052 0.000 2.643 45 F HA 0.940 5.272 4.527 -0.325 0.000 0.314 45 F C -1.691 174.040 175.800 -0.115 0.000 1.096 45 F CA -1.245 56.719 58.000 -0.061 0.000 0.953 45 F CB 1.847 40.821 39.000 -0.043 0.000 1.345 45 F HN 0.696 nan 8.300 nan 0.000 0.468 46 A N 1.308 124.101 122.820 -0.045 0.000 2.486 46 A HA 0.765 4.892 4.320 -0.321 0.000 0.300 46 A C -2.075 175.519 177.584 0.017 0.000 1.048 46 A CA -0.831 51.099 52.037 -0.178 0.000 0.696 46 A CB 1.702 20.684 19.000 -0.030 0.000 1.278 46 A HN 0.927 nan 8.150 nan 0.000 0.405 47 V N 3.118 123.009 119.914 -0.039 0.000 2.409 47 V HA 0.444 4.372 4.120 -0.321 0.000 0.291 47 V C -0.749 175.163 176.094 -0.303 0.000 1.020 47 V CA -0.850 61.385 62.300 -0.108 0.000 0.848 47 V CB 1.571 33.367 31.823 -0.045 0.000 0.990 47 V HN 0.833 nan 8.190 nan 0.000 0.430 48 N N 3.762 122.254 118.700 -0.347 0.000 2.314 48 N HA 0.557 5.105 4.740 -0.321 0.000 0.294 48 N C -1.270 173.943 175.510 -0.496 0.000 1.029 48 N CA -0.312 52.580 53.050 -0.263 0.000 0.845 48 N CB 2.164 40.609 38.487 -0.070 0.000 1.321 48 N HN 0.443 nan 8.380 nan 0.000 0.481 49 F N 1.856 121.713 119.950 -0.155 0.000 2.388 49 F HA 0.321 4.662 4.527 -0.310 0.000 0.358 49 F C 0.842 176.657 175.800 0.025 0.000 1.122 49 F CA -0.542 57.433 58.000 -0.041 0.000 1.056 49 F CB 1.111 40.139 39.000 0.046 0.000 1.155 49 F HN 0.289 nan 8.300 nan 0.000 0.461 50 Q N 0.555 120.410 119.800 0.092 0.000 2.615 50 Q HA 0.628 4.775 4.340 -0.321 0.000 0.298 50 Q C -1.461 174.535 176.000 -0.007 0.000 1.023 50 Q CA -1.210 54.606 55.803 0.022 0.000 0.768 50 Q CB 2.017 30.709 28.738 -0.077 0.000 1.500 50 Q HN 0.356 nan 8.270 nan 0.000 0.441 51 T N 1.181 115.719 114.554 -0.026 0.000 2.781 51 T HA 0.607 4.764 4.350 -0.321 0.000 0.305 51 T C 0.283 174.948 174.700 -0.059 0.000 1.001 51 T CA 0.422 62.501 62.100 -0.034 0.000 0.950 51 T CB 0.446 69.301 68.868 -0.021 0.000 0.955 51 T HN 1.015 nan 8.240 nan 0.000 0.471 52 G N 2.424 111.172 108.800 -0.087 0.000 2.642 52 G HA2 -0.201 3.567 3.960 -0.321 0.000 0.231 52 G HA3 -0.201 3.567 3.960 -0.321 0.000 0.231 52 G C -0.061 174.705 174.900 -0.223 0.000 1.338 52 G CA -0.340 44.742 45.100 -0.031 0.000 0.883 52 G HN 0.598 nan 8.290 nan 0.000 0.570 53 F N 1.228 121.148 119.950 -0.049 0.000 2.682 53 F HA 0.212 4.667 4.527 -0.120 0.000 0.308 53 F C 2.657 178.421 175.800 -0.060 0.000 1.093 53 F CA 0.909 58.868 58.000 -0.068 0.000 1.244 53 F CB 0.642 39.595 39.000 -0.078 0.000 1.052 53 F HN 0.551 nan 8.300 nan 0.000 0.573 54 S N 0.024 115.770 115.700 0.076 0.000 2.356 54 S HA 0.051 4.329 4.470 -0.321 0.000 0.223 54 S C 2.030 176.623 174.600 -0.011 0.000 1.032 54 S CA 1.215 59.431 58.200 0.027 0.000 1.005 54 S CB -0.722 62.481 63.200 0.007 0.000 0.867 54 S HN 0.541 nan 8.310 nan 0.000 0.449 55 G N 0.942 109.714 108.800 -0.047 0.000 2.163 55 G HA2 -0.186 3.582 3.960 -0.321 0.000 0.213 55 G HA3 -0.186 3.582 3.960 -0.321 0.000 0.213 55 G C 0.543 175.370 174.900 -0.122 0.000 0.991 55 G CA 0.194 45.251 45.100 -0.072 0.000 0.653 55 G HN 0.442 nan 8.290 nan 0.000 0.518 56 N N 0.486 119.115 118.700 -0.118 0.000 2.373 56 N HA 0.179 4.727 4.740 -0.321 0.000 0.181 56 N C -0.308 175.087 175.510 -0.192 0.000 1.082 56 N CA 0.613 53.565 53.050 -0.163 0.000 0.885 56 N CB 0.345 38.767 38.487 -0.107 0.000 0.977 56 N HN 0.490 nan 8.380 nan 0.000 0.462 57 D N 0.054 120.367 120.400 -0.146 0.000 2.405 57 D HA 0.323 4.770 4.640 -0.321 0.000 0.264 57 D C -0.770 175.487 176.300 -0.072 0.000 1.240 57 D CA -0.152 53.781 54.000 -0.111 0.000 0.893 57 D CB 1.119 41.880 40.800 -0.066 0.000 1.198 57 D HN 0.002 nan 8.370 nan 0.000 0.514 58 I N 1.835 122.344 120.570 -0.101 0.000 2.306 58 I HA 0.321 4.298 4.170 -0.321 0.000 0.288 58 I C 1.531 177.720 176.117 0.121 0.000 1.036 58 I CA -0.492 60.807 61.300 -0.002 0.000 1.221 58 I CB 1.643 39.617 38.000 -0.044 0.000 1.385 58 I HN 0.320 nan 8.210 nan 0.000 0.472 59 A N 6.795 129.744 122.820 0.214 0.000 1.908 59 A HA -0.141 3.987 4.320 -0.321 0.000 0.218 59 A C 0.664 178.556 177.584 0.513 0.000 1.181 59 A CA 1.708 53.954 52.037 0.347 0.000 0.627 59 A CB 0.024 19.263 19.000 0.397 0.000 0.818 59 A HN 0.582 nan 8.150 nan 0.000 0.445 60 F N -0.562 119.520 119.950 0.220 0.000 2.653 60 F HA 0.512 4.848 4.527 -0.318 0.000 0.327 60 F C -1.151 174.698 175.800 0.083 0.000 1.195 60 F CA -2.004 56.014 58.000 0.030 0.000 0.993 60 F CB 0.866 39.650 39.000 -0.360 0.000 1.259 60 F HN 0.229 nan 8.300 nan 0.000 0.478 61 H N 6.615 125.745 119.070 0.101 0.000 2.541 61 H HA 0.445 4.807 4.556 -0.324 0.000 0.316 61 H C -1.883 173.320 175.328 -0.208 0.000 1.043 61 H CA -0.697 55.336 56.048 -0.025 0.000 1.232 61 H CB 0.827 30.768 29.762 0.298 0.000 1.406 61 H HN 0.484 nan 8.280 nan 0.000 0.469 62 F N 5.734 125.218 119.950 -0.777 0.000 2.388 62 F HA 0.340 4.672 4.527 -0.324 0.000 0.358 62 F C -0.692 174.681 175.800 -0.712 0.000 1.122 62 F CA -0.499 57.102 58.000 -0.665 0.000 1.056 62 F CB 0.618 39.279 39.000 -0.565 0.000 1.155 62 F HN 0.699 nan 8.300 nan 0.000 0.461 63 N N 8.053 126.079 118.700 -1.123 0.000 2.762 63 N HA 0.352 4.899 4.740 -0.321 0.000 0.252 63 N C -3.004 171.935 175.510 -0.952 0.000 1.269 63 N CA -1.821 50.625 53.050 -1.007 0.000 0.799 63 N CB 1.275 39.237 38.487 -0.875 0.000 1.173 63 N HN 0.220 nan 8.380 nan 0.000 0.516 64 P HA 0.192 nan 4.420 nan 0.000 0.276 64 P C -1.102 175.764 177.300 -0.724 0.000 1.230 64 P CA 0.013 62.557 63.100 -0.926 0.000 0.776 64 P CB 0.709 31.854 31.700 -0.925 0.000 0.888 65 R N 2.765 122.802 120.500 -0.771 0.000 2.502 65 R HA 0.373 4.520 4.340 -0.321 0.000 0.300 65 R C -0.699 175.271 176.300 -0.550 0.000 0.984 65 R CA -0.547 55.195 56.100 -0.596 0.000 0.882 65 R CB 0.992 30.799 30.300 -0.821 0.000 1.180 65 R HN 0.370 nan 8.270 nan 0.000 0.444 66 F N 2.316 122.174 119.950 -0.154 0.000 2.669 66 F HA 0.217 4.550 4.527 -0.323 0.000 0.353 66 F C 0.269 176.054 175.800 -0.025 0.000 1.192 66 F CA 0.066 58.030 58.000 -0.060 0.000 1.317 66 F CB 0.138 39.126 39.000 -0.020 0.000 1.652 66 F HN 0.298 nan 8.300 nan 0.000 0.608 67 E N -0.484 119.756 120.200 0.066 0.000 2.340 67 E HA 0.249 4.406 4.350 -0.321 0.000 0.273 67 E C -0.637 176.083 176.600 0.200 0.000 0.891 67 E CA -0.941 55.536 56.400 0.129 0.000 0.757 67 E CB 1.569 31.345 29.700 0.128 0.000 1.231 67 E HN 0.099 nan 8.360 nan 0.000 0.439 68 D N 1.024 121.512 120.400 0.147 0.000 2.911 68 D HA -0.225 4.222 4.640 -0.321 0.000 0.227 68 D C 0.810 177.172 176.300 0.104 0.000 1.164 68 D CA 1.850 55.918 54.000 0.112 0.000 0.782 68 D CB -1.229 39.627 40.800 0.094 0.000 1.094 68 D HN 0.957 nan 8.370 nan 0.000 0.425 69 G N -1.443 107.419 108.800 0.104 0.000 2.259 69 G HA2 0.217 3.985 3.960 -0.321 0.000 0.217 69 G HA3 0.217 3.985 3.960 -0.321 0.000 0.217 69 G C 0.647 175.597 174.900 0.083 0.000 1.001 69 G CA 0.613 45.764 45.100 0.086 0.000 0.627 69 G HN 1.585 nan 8.290 nan 0.000 0.501 70 G N -0.840 108.024 108.800 0.107 0.000 3.367 70 G HA2 0.587 4.355 3.960 -0.321 0.000 0.686 70 G HA3 0.587 4.355 3.960 -0.321 0.000 0.686 70 G C -0.593 174.351 174.900 0.073 0.000 1.146 70 G CA 0.177 45.258 45.100 -0.032 0.000 0.913 70 G HN 2.185 nan 8.290 nan 0.000 0.554 71 Y N -1.248 118.937 120.300 -0.190 0.000 2.689 71 Y HA 0.826 5.185 4.550 -0.319 0.000 0.333 71 Y C -0.908 174.875 175.900 -0.196 0.000 1.208 71 Y CA -1.696 56.329 58.100 -0.126 0.000 1.055 71 Y CB 0.968 39.385 38.460 -0.072 0.000 1.304 71 Y HN 0.924 nan 8.280 nan 0.000 0.455 72 V N 1.849 121.717 119.914 -0.077 0.000 2.709 72 V HA 0.679 4.607 4.120 -0.321 0.000 0.308 72 V C -0.965 175.060 176.094 -0.114 0.000 1.062 72 V CA -0.879 61.260 62.300 -0.269 0.000 0.901 72 V CB 1.689 33.409 31.823 -0.172 0.000 1.003 72 V HN 0.763 nan 8.190 nan 0.000 0.425 73 V N 2.816 122.577 119.914 -0.255 0.000 2.513 73 V HA 0.535 4.463 4.120 -0.321 0.000 0.299 73 V C -0.361 175.638 176.094 -0.158 0.000 1.035 73 V CA -0.310 61.929 62.300 -0.102 0.000 0.889 73 V CB 1.869 33.645 31.823 -0.078 0.000 0.988 73 V HN 1.035 nan 8.190 nan 0.000 0.440 74 C N 4.465 123.792 119.300 0.045 0.000 2.455 74 C HA 0.793 5.060 4.460 -0.321 0.000 0.320 74 C C 0.035 175.185 174.990 0.268 0.000 1.226 74 C CA -0.661 58.431 59.018 0.123 0.000 1.569 74 C CB 1.306 29.178 27.740 0.220 0.000 2.200 74 C HN 0.938 nan 8.230 nan 0.000 0.491 75 N N -0.109 118.795 118.700 0.340 0.000 3.020 75 N HA 0.575 5.122 4.740 -0.321 0.000 0.248 75 N C -1.591 174.299 175.510 0.632 0.000 1.480 75 N CA -0.180 53.186 53.050 0.527 0.000 0.874 75 N CB 2.306 41.070 38.487 0.462 0.000 1.433 75 N HN 0.633 nan 8.380 nan 0.000 0.530 76 T N 0.791 115.712 114.554 0.611 0.000 2.861 76 T HA 0.496 4.653 4.350 -0.321 0.000 0.287 76 T C -0.646 174.190 174.700 0.227 0.000 1.003 76 T CA -0.533 61.828 62.100 0.435 0.000 0.977 76 T CB 1.590 70.704 68.868 0.410 0.000 0.996 76 T HN 0.391 nan 8.240 nan 0.000 0.448 77 R N 2.029 122.460 120.500 -0.114 0.000 2.494 77 R HA 0.526 4.674 4.340 -0.321 0.000 0.305 77 R C -1.152 175.004 176.300 -0.239 0.000 0.959 77 R CA -0.553 55.262 56.100 -0.475 0.000 0.864 77 R CB 0.986 30.567 30.300 -1.199 0.000 1.159 77 R HN 0.622 nan 8.270 nan 0.000 0.446 78 Q N 2.680 122.369 119.800 -0.185 0.000 2.274 78 Q HA 0.175 4.322 4.340 -0.321 0.000 0.268 78 Q C -0.889 175.049 176.000 -0.103 0.000 1.015 78 Q CA -0.844 54.901 55.803 -0.096 0.000 0.775 78 Q CB 1.957 30.680 28.738 -0.024 0.000 1.256 78 Q HN 0.725 nan 8.270 nan 0.000 0.442 79 N N 1.451 120.095 118.700 -0.093 0.000 2.716 79 N HA -0.234 4.314 4.740 -0.321 0.000 0.250 79 N C 0.435 175.881 175.510 -0.108 0.000 1.033 79 N CA 1.642 54.643 53.050 -0.082 0.000 0.727 79 N CB -0.933 37.526 38.487 -0.047 0.000 0.950 79 N HN 1.090 nan 8.380 nan 0.000 0.541 80 G N -2.119 106.573 108.800 -0.180 0.000 2.179 80 G HA2 -0.280 3.488 3.960 -0.321 0.000 0.257 80 G HA3 -0.280 3.488 3.960 -0.321 0.000 0.257 80 G C -0.107 174.666 174.900 -0.211 0.000 1.010 80 G CA 0.593 45.560 45.100 -0.222 0.000 0.736 80 G HN 0.656 nan 8.290 nan 0.000 0.513 81 S N -0.632 114.949 115.700 -0.199 0.000 2.478 81 S HA 0.597 4.874 4.470 -0.321 0.000 0.312 81 S C -0.195 174.325 174.600 -0.134 0.000 1.094 81 S CA -0.651 57.487 58.200 -0.103 0.000 1.081 81 S CB 0.925 64.115 63.200 -0.017 0.000 1.007 81 S HN 0.371 nan 8.310 nan 0.000 0.475 82 W N 1.924 123.236 121.300 0.020 0.000 2.261 82 W HA 0.536 5.002 4.660 -0.323 0.000 0.323 82 W C 1.040 177.594 176.519 0.058 0.000 1.243 82 W CA -0.283 57.083 57.345 0.035 0.000 1.210 82 W CB 0.518 29.990 29.460 0.020 0.000 1.149 82 W HN 0.830 nan 8.180 nan 0.000 0.562 83 G N 2.391 111.407 108.800 0.360 0.000 2.543 83 G HA2 0.515 4.282 3.960 -0.321 0.000 0.267 83 G HA3 0.515 4.282 3.960 -0.321 0.000 0.267 83 G C -2.528 172.512 174.900 0.232 0.000 1.406 83 G CA -1.191 44.055 45.100 0.243 0.000 1.048 83 G HN 0.204 nan 8.290 nan 0.000 0.548 84 P HA 0.206 nan 4.420 nan 0.000 0.276 84 P C -0.416 176.989 177.300 0.174 0.000 1.235 84 P CA 0.005 63.191 63.100 0.142 0.000 0.772 84 P CB 0.955 32.717 31.700 0.103 0.000 0.871 85 E N 1.881 122.165 120.200 0.139 0.000 2.383 85 E HA 0.094 4.252 4.350 -0.321 0.000 0.264 85 E C -0.069 176.622 176.600 0.152 0.000 1.050 85 E CA -0.059 56.430 56.400 0.147 0.000 0.896 85 E CB 0.579 30.328 29.700 0.083 0.000 0.982 85 E HN 0.419 nan 8.360 nan 0.000 0.424 86 E N 2.615 122.936 120.200 0.201 0.000 2.101 86 E HA 0.160 4.317 4.350 -0.321 0.000 0.260 86 E C -0.527 176.161 176.600 0.147 0.000 0.897 86 E CA -0.386 56.123 56.400 0.183 0.000 0.744 86 E CB 1.380 31.250 29.700 0.284 0.000 1.140 86 E HN 0.249 nan 8.360 nan 0.000 0.419 87 R N 2.821 123.383 120.500 0.102 0.000 2.404 87 R HA 0.266 4.414 4.340 -0.321 0.000 0.291 87 R C -0.544 175.805 176.300 0.083 0.000 1.025 87 R CA -0.347 55.816 56.100 0.105 0.000 0.991 87 R CB 0.783 31.122 30.300 0.064 0.000 1.053 87 R HN 0.212 nan 8.270 nan 0.000 0.479 88 K N 2.869 123.335 120.400 0.110 0.000 2.413 88 K HA 0.188 4.315 4.320 -0.321 0.000 0.257 88 K C -0.930 175.776 176.600 0.177 0.000 0.946 88 K CA -0.601 55.741 56.287 0.092 0.000 0.823 88 K CB 2.253 34.769 32.500 0.026 0.000 1.109 88 K HN 0.632 nan 8.250 nan 0.000 0.427 89 T N 2.967 117.601 114.554 0.133 0.000 4.508 89 T HA 0.052 4.210 4.350 -0.321 0.000 0.232 89 T C -0.191 174.647 174.700 0.229 0.000 1.027 89 T CA 0.102 62.293 62.100 0.150 0.000 0.999 89 T CB -0.825 68.079 68.868 0.060 0.000 1.402 89 T HN 0.416 nan 8.240 nan 0.000 1.003 90 H N 1.264 120.421 119.070 0.147 0.000 3.046 90 H HA 0.493 4.857 4.556 -0.321 0.000 0.363 90 H C -1.580 173.791 175.328 0.073 0.000 1.203 90 H CA -1.124 55.005 56.048 0.135 0.000 1.169 90 H CB 1.737 31.628 29.762 0.215 0.000 1.851 90 H HN 0.224 nan 8.280 nan 0.000 0.546 91 M N 6.853 126.136 119.600 -0.529 0.000 2.006 91 M HA 0.310 4.598 4.480 -0.321 0.000 0.314 91 M C -2.420 173.406 176.300 -0.789 0.000 0.926 91 M CA -2.348 52.622 55.300 -0.551 0.000 0.906 91 M CB 1.121 33.500 32.600 -0.368 0.000 1.422 91 M HN 0.355 nan 8.290 nan 0.000 0.397 92 P HA 0.150 nan 4.420 nan 0.000 0.257 92 P C -0.819 175.992 177.300 -0.814 0.000 1.281 92 P CA 0.384 62.919 63.100 -0.941 0.000 0.826 92 P CB -0.176 30.819 31.700 -1.176 0.000 1.237 93 F N 0.247 120.031 119.950 -0.276 0.000 2.492 93 F HA 0.454 4.791 4.527 -0.318 0.000 0.327 93 F C 0.885 176.752 175.800 0.112 0.000 1.079 93 F CA -0.712 57.260 58.000 -0.047 0.000 0.967 93 F CB 1.394 40.411 39.000 0.028 0.000 1.169 93 F HN -0.294 nan 8.300 nan 0.000 0.472 94 Q N 1.627 121.631 119.800 0.339 0.000 2.337 94 Q HA 0.374 4.521 4.340 -0.321 0.000 0.266 94 Q C -0.962 175.153 176.000 0.192 0.000 1.023 94 Q CA -1.230 54.723 55.803 0.250 0.000 0.829 94 Q CB 2.713 31.532 28.738 0.136 0.000 1.306 94 Q HN 0.509 nan 8.270 nan 0.000 0.449 95 K N 0.359 120.799 120.400 0.066 0.000 2.448 95 K HA 0.154 4.281 4.320 -0.321 0.000 0.278 95 K C 0.835 177.413 176.600 -0.037 0.000 1.009 95 K CA 1.019 57.252 56.287 -0.090 0.000 0.995 95 K CB 0.236 32.614 32.500 -0.203 0.000 0.917 95 K HN 0.977 nan 8.250 nan 0.000 0.481 96 G N 2.323 111.089 108.800 -0.057 0.000 2.176 96 G HA2 -0.260 3.507 3.960 -0.321 0.000 0.253 96 G HA3 -0.260 3.507 3.960 -0.321 0.000 0.253 96 G C 0.006 174.890 174.900 -0.026 0.000 0.979 96 G CA -0.260 44.810 45.100 -0.050 0.000 0.641 96 G HN 0.500 nan 8.290 nan 0.000 0.530 97 M N 1.077 120.686 119.600 0.015 0.000 2.125 97 M HA 0.321 4.608 4.480 -0.321 0.000 0.321 97 M C -2.620 173.698 176.300 0.029 0.000 0.983 97 M CA -1.670 53.651 55.300 0.035 0.000 0.934 97 M CB 1.848 34.499 32.600 0.085 0.000 1.542 97 M HN -0.136 nan 8.290 nan 0.000 0.424 98 P HA 0.086 nan 4.420 nan 0.000 0.266 98 P C -1.266 175.992 177.300 -0.071 0.000 1.195 98 P CA 0.174 63.153 63.100 -0.201 0.000 0.768 98 P CB 0.202 31.797 31.700 -0.174 0.000 0.838 99 F N -0.476 119.471 119.950 -0.005 0.000 2.561 99 F HA 0.611 4.944 4.527 -0.324 0.000 0.321 99 F C -0.438 175.356 175.800 -0.011 0.000 1.065 99 F CA -1.339 56.694 58.000 0.055 0.000 0.934 99 F CB 1.076 40.229 39.000 0.255 0.000 1.215 99 F HN 0.014 nan 8.300 nan 0.000 0.471 100 D N 2.977 123.525 120.400 0.246 0.000 2.412 100 D HA 0.299 4.747 4.640 -0.321 0.000 0.224 100 D C -1.145 175.281 176.300 0.210 0.000 1.093 100 D CA -0.029 54.061 54.000 0.149 0.000 0.850 100 D CB 1.947 42.793 40.800 0.077 0.000 1.046 100 D HN 0.556 nan 8.370 nan 0.000 0.507 101 L N 3.710 125.087 121.223 0.256 0.000 2.262 101 L HA 0.345 4.493 4.340 -0.321 0.000 0.288 101 L C -1.145 175.659 176.870 -0.110 0.000 1.035 101 L CA -0.627 54.245 54.840 0.053 0.000 0.820 101 L CB 1.009 43.168 42.059 0.166 0.000 1.204 101 L HN 0.371 nan 8.230 nan 0.000 0.424 102 C N 6.057 125.214 119.300 -0.239 0.000 2.319 102 C HA 0.595 4.863 4.460 -0.321 0.000 0.323 102 C C -0.505 174.326 174.990 -0.266 0.000 1.277 102 C CA -0.783 58.162 59.018 -0.121 0.000 1.517 102 C CB -0.502 27.231 27.740 -0.012 0.000 2.206 102 C HN 0.695 nan 8.230 nan 0.000 0.486 103 F N 6.354 126.360 119.950 0.094 0.000 2.391 103 F HA 0.498 4.836 4.527 -0.315 0.000 0.359 103 F C 0.128 175.994 175.800 0.111 0.000 1.122 103 F CA -0.627 57.448 58.000 0.125 0.000 1.120 103 F CB 0.971 40.068 39.000 0.160 0.000 1.142 103 F HN 0.374 nan 8.300 nan 0.000 0.483 104 L N 5.545 126.891 121.223 0.206 0.000 2.272 104 L HA 0.554 4.702 4.340 -0.321 0.000 0.289 104 L C -0.652 176.235 176.870 0.027 0.000 1.032 104 L CA -0.611 54.286 54.840 0.095 0.000 0.810 104 L CB 1.034 43.108 42.059 0.025 0.000 1.205 104 L HN 0.332 nan 8.230 nan 0.000 0.422 105 V N 5.898 125.767 119.914 -0.075 0.000 2.508 105 V HA 0.377 4.305 4.120 -0.321 0.000 0.281 105 V C 0.312 176.194 176.094 -0.353 0.000 1.041 105 V CA -0.422 61.678 62.300 -0.334 0.000 1.016 105 V CB 0.678 32.270 31.823 -0.384 0.000 0.984 105 V HN 0.802 nan 8.190 nan 0.000 0.478 106 Q N 2.291 121.828 119.800 -0.438 0.000 2.873 106 Q HA 0.477 4.625 4.340 -0.321 0.000 0.297 106 Q C 1.044 176.782 176.000 -0.437 0.000 1.064 106 Q CA -0.763 54.826 55.803 -0.355 0.000 0.816 106 Q CB 1.694 30.282 28.738 -0.250 0.000 1.481 106 Q HN 0.568 nan 8.270 nan 0.000 0.488 107 S N 0.495 116.066 115.700 -0.215 0.000 2.383 107 S HA -0.110 4.167 4.470 -0.321 0.000 0.227 107 S C 1.590 176.310 174.600 0.201 0.000 1.026 107 S CA 1.783 59.979 58.200 -0.007 0.000 0.981 107 S CB 0.010 63.258 63.200 0.079 0.000 0.818 107 S HN 0.677 nan 8.310 nan 0.000 0.472 108 S N 0.469 116.200 115.700 0.052 0.000 2.505 108 S HA 0.154 4.431 4.470 -0.321 0.000 0.216 108 S C 0.004 174.407 174.600 -0.328 0.000 1.018 108 S CA -0.131 58.133 58.200 0.107 0.000 0.911 108 S CB 0.109 63.429 63.200 0.201 0.000 0.818 108 S HN 0.561 nan 8.310 nan 0.000 0.497 109 D N -0.294 119.648 120.400 -0.764 0.000 2.639 109 D HA 0.365 4.813 4.640 -0.321 0.000 0.271 109 D C -1.439 174.348 176.300 -0.856 0.000 1.254 109 D CA -0.805 52.525 54.000 -1.117 0.000 0.810 109 D CB 0.058 40.124 40.800 -1.225 0.000 1.351 109 D HN 0.104 nan 8.370 nan 0.000 0.427 110 F N 0.174 119.778 119.950 -0.576 0.000 2.404 110 F HA 0.388 4.721 4.527 -0.323 0.000 0.339 110 F C 1.078 176.754 175.800 -0.205 0.000 1.105 110 F CA -0.569 57.288 58.000 -0.239 0.000 1.087 110 F CB 1.545 40.508 39.000 -0.061 0.000 1.143 110 F HN -0.163 nan 8.300 nan 0.000 0.491 111 K N 2.762 123.193 120.400 0.051 0.000 2.211 111 K HA 0.510 4.637 4.320 -0.321 0.000 0.275 111 K C -1.128 175.504 176.600 0.053 0.000 1.024 111 K CA -0.636 55.662 56.287 0.017 0.000 0.887 111 K CB 1.843 34.321 32.500 -0.036 0.000 1.084 111 K HN 0.327 nan 8.250 nan 0.000 0.463 112 V N 5.004 124.929 119.914 0.019 0.000 2.328 112 V HA 0.268 4.196 4.120 -0.321 0.000 0.278 112 V C -0.389 175.647 176.094 -0.096 0.000 1.021 112 V CA -0.777 61.433 62.300 -0.150 0.000 0.838 112 V CB 1.005 32.739 31.823 -0.147 0.000 0.999 112 V HN 0.707 nan 8.190 nan 0.000 0.447 113 M N 5.258 124.752 119.600 -0.177 0.000 2.300 113 M HA 0.524 4.811 4.480 -0.321 0.000 0.348 113 M C -0.528 175.693 176.300 -0.132 0.000 1.151 113 M CA -0.181 55.065 55.300 -0.091 0.000 1.046 113 M CB 1.817 34.380 32.600 -0.063 0.000 1.647 113 M HN 0.350 nan 8.290 nan 0.000 0.451 114 V N 4.685 124.548 119.914 -0.084 0.000 2.378 114 V HA 0.342 4.270 4.120 -0.321 0.000 0.288 114 V C -0.088 175.978 176.094 -0.046 0.000 1.016 114 V CA -0.854 61.368 62.300 -0.130 0.000 0.840 114 V CB 1.265 32.871 31.823 -0.361 0.000 0.994 114 V HN 0.938 nan 8.190 nan 0.000 0.431 115 N N 4.442 123.150 118.700 0.013 0.000 2.716 115 N HA -0.241 4.307 4.740 -0.321 0.000 0.250 115 N C 1.223 176.744 175.510 0.018 0.000 1.033 115 N CA 1.460 54.529 53.050 0.032 0.000 0.727 115 N CB -1.032 37.478 38.487 0.037 0.000 0.950 115 N HN 1.467 nan 8.380 nan 0.000 0.541 116 G N -1.341 107.465 108.800 0.010 0.000 2.225 116 G HA2 -0.327 3.440 3.960 -0.321 0.000 0.254 116 G HA3 -0.327 3.440 3.960 -0.321 0.000 0.254 116 G C 0.129 175.033 174.900 0.007 0.000 0.988 116 G CA 0.365 45.471 45.100 0.010 0.000 0.625 116 G HN 0.482 nan 8.290 nan 0.000 0.527 117 I N 1.584 122.159 120.570 0.009 0.000 2.331 117 I HA 0.442 4.419 4.170 -0.321 0.000 0.292 117 I C 0.750 176.889 176.117 0.036 0.000 0.998 117 I CA -1.070 60.243 61.300 0.021 0.000 1.267 117 I CB 1.469 39.486 38.000 0.029 0.000 1.386 117 I HN 0.154 nan 8.210 nan 0.000 0.476 118 L N 6.587 127.828 121.223 0.031 0.000 2.559 118 L HA -0.069 4.079 4.340 -0.321 0.000 0.274 118 L C 0.127 177.057 176.870 0.099 0.000 1.205 118 L CA 1.007 55.870 54.840 0.038 0.000 0.907 118 L CB 0.095 42.157 42.059 0.006 0.000 1.153 118 L HN 0.554 nan 8.230 nan 0.000 0.490 119 F N 5.475 125.408 119.950 -0.029 0.000 2.390 119 F HA 0.385 4.719 4.527 -0.322 0.000 0.281 119 F C 0.219 176.059 175.800 0.066 0.000 1.016 119 F CA 0.711 58.718 58.000 0.011 0.000 1.286 119 F CB 0.415 39.411 39.000 -0.006 0.000 1.134 119 F HN 0.257 nan 8.300 nan 0.000 0.597 120 V N 1.260 121.095 119.914 -0.132 0.000 2.971 120 V HA 0.414 4.341 4.120 -0.321 0.000 0.309 120 V C -1.422 174.674 176.094 0.003 0.000 1.130 120 V CA -0.521 61.682 62.300 -0.161 0.000 0.964 120 V CB 2.102 33.873 31.823 -0.087 0.000 1.029 120 V HN 0.215 nan 8.190 nan 0.000 0.427 121 Q N 3.388 123.177 119.800 -0.018 0.000 2.307 121 Q HA 0.449 4.596 4.340 -0.321 0.000 0.262 121 Q C -1.975 174.001 176.000 -0.040 0.000 0.961 121 Q CA -0.524 55.237 55.803 -0.069 0.000 0.882 121 Q CB 2.102 30.764 28.738 -0.128 0.000 1.264 121 Q HN 0.740 nan 8.270 nan 0.000 0.446 122 Y N 3.451 123.574 120.300 -0.296 0.000 2.326 122 Y HA 0.367 4.726 4.550 -0.319 0.000 0.331 122 Y C -1.376 174.283 175.900 -0.402 0.000 0.962 122 Y CA -0.906 57.008 58.100 -0.310 0.000 1.167 122 Y CB 0.640 38.727 38.460 -0.623 0.000 1.148 122 Y HN 0.530 nan 8.280 nan 0.000 0.463 123 F N 5.338 124.995 119.950 -0.489 0.000 2.495 123 F HA 0.132 4.467 4.527 -0.320 0.000 0.365 123 F C 0.827 176.388 175.800 -0.399 0.000 1.090 123 F CA -0.020 57.730 58.000 -0.417 0.000 1.235 123 F CB 0.301 39.137 39.000 -0.273 0.000 1.119 123 F HN 0.453 nan 8.300 nan 0.000 0.562 124 H N 4.301 123.414 119.070 0.071 0.000 3.094 124 H HA 0.056 4.419 4.556 -0.321 0.000 0.320 124 H C 0.933 176.334 175.328 0.121 0.000 1.000 124 H CA 0.618 56.758 56.048 0.154 0.000 1.413 124 H CB 0.634 30.505 29.762 0.182 0.000 1.405 124 H HN 0.652 nan 8.280 nan 0.000 0.586 125 R N 1.748 122.419 120.500 0.284 0.000 2.250 125 R HA 0.128 4.275 4.340 -0.321 0.000 0.194 125 R C 0.252 176.662 176.300 0.183 0.000 0.927 125 R CA 0.342 56.557 56.100 0.192 0.000 1.052 125 R CB 0.825 31.245 30.300 0.201 0.000 1.055 125 R HN 0.425 nan 8.270 nan 0.000 0.537 126 V N -1.250 118.796 119.914 0.220 0.000 2.962 126 V HA 0.559 4.486 4.120 -0.321 0.000 0.313 126 V C -2.840 173.299 176.094 0.075 0.000 1.099 126 V CA -3.139 59.236 62.300 0.126 0.000 0.971 126 V CB 2.014 33.900 31.823 0.105 0.000 1.028 126 V HN -0.144 nan 8.190 nan 0.000 0.430 127 P HA 0.175 nan 4.420 nan 0.000 0.263 127 P C 0.535 177.668 177.300 -0.278 0.000 1.195 127 P CA 0.076 63.069 63.100 -0.178 0.000 0.762 127 P CB 0.081 31.668 31.700 -0.189 0.000 0.799 128 F N 3.147 122.884 119.950 -0.356 0.000 2.134 128 F HA -0.242 4.090 4.527 -0.324 0.000 0.299 128 F C 2.309 178.012 175.800 -0.160 0.000 1.097 128 F CA 1.287 59.050 58.000 -0.394 0.000 1.264 128 F CB -1.596 36.934 39.000 -0.783 0.000 1.001 128 F HN 0.473 nan 8.300 nan 0.000 0.479 129 H N 1.469 120.222 119.070 -0.529 0.000 2.460 129 H HA -0.084 4.280 4.556 -0.320 0.000 0.297 129 H C 1.517 176.798 175.328 -0.078 0.000 1.103 129 H CA 1.735 57.641 56.048 -0.238 0.000 1.292 129 H CB -0.754 28.797 29.762 -0.352 0.000 1.376 129 H HN 0.402 nan 8.280 nan 0.000 0.531 130 R N 0.883 121.005 120.500 -0.630 0.000 2.307 130 R HA 0.147 4.294 4.340 -0.321 0.000 0.199 130 R C 0.332 176.577 176.300 -0.092 0.000 1.000 130 R CA 0.152 56.022 56.100 -0.383 0.000 1.023 130 R CB 0.412 30.466 30.300 -0.409 0.000 0.908 130 R HN 0.057 nan 8.270 nan 0.000 0.473 131 V N 3.343 123.265 119.914 0.013 0.000 2.470 131 V HA -0.016 3.911 4.120 -0.321 0.000 0.276 131 V C 0.307 176.480 176.094 0.131 0.000 1.040 131 V CA 0.260 62.638 62.300 0.130 0.000 1.008 131 V CB 1.206 33.200 31.823 0.285 0.000 0.990 131 V HN 0.330 nan 8.190 nan 0.000 0.477 132 D N 1.442 121.896 120.400 0.089 0.000 2.540 132 D HA 0.150 4.598 4.640 -0.321 0.000 0.229 132 D C 0.154 176.479 176.300 0.042 0.000 1.250 132 D CA -0.122 53.926 54.000 0.080 0.000 0.817 132 D CB 0.712 41.545 40.800 0.055 0.000 1.060 132 D HN 0.450 nan 8.370 nan 0.000 0.508 133 T N 0.692 115.253 114.554 0.012 0.000 2.993 133 T HA 0.449 4.606 4.350 -0.321 0.000 0.312 133 T C -1.107 173.517 174.700 -0.126 0.000 1.115 133 T CA -0.608 61.392 62.100 -0.165 0.000 1.027 133 T CB 2.089 70.669 68.868 -0.480 0.000 1.116 133 T HN 0.153 nan 8.240 nan 0.000 0.464 134 I N 1.955 122.436 120.570 -0.147 0.000 2.493 134 I HA 0.764 4.742 4.170 -0.321 0.000 0.298 134 I C -0.646 175.310 176.117 -0.269 0.000 0.998 134 I CA -0.272 60.844 61.300 -0.306 0.000 1.137 134 I CB 1.501 39.375 38.000 -0.210 0.000 1.310 134 I HN 0.592 nan 8.210 nan 0.000 0.445 135 S N 5.476 120.997 115.700 -0.298 0.000 2.547 135 S HA 0.724 5.001 4.470 -0.321 0.000 0.281 135 S C -1.325 173.239 174.600 -0.060 0.000 1.118 135 S CA -0.480 57.620 58.200 -0.166 0.000 0.947 135 S CB 1.622 64.706 63.200 -0.194 0.000 1.053 135 S HN 0.398 nan 8.310 nan 0.000 0.482 136 V N 4.931 124.900 119.914 0.091 0.000 2.604 136 V HA 0.662 4.589 4.120 -0.321 0.000 0.305 136 V C -0.479 175.681 176.094 0.111 0.000 1.043 136 V CA -0.848 61.515 62.300 0.105 0.000 0.888 136 V CB 1.745 33.642 31.823 0.122 0.000 0.995 136 V HN 1.000 nan 8.190 nan 0.000 0.429 137 N N 2.160 120.932 118.700 0.121 0.000 2.774 137 N HA 0.895 5.442 4.740 -0.321 0.000 0.264 137 N C -0.089 175.502 175.510 0.136 0.000 1.415 137 N CA 0.088 53.202 53.050 0.107 0.000 0.815 137 N CB 1.857 40.393 38.487 0.082 0.000 1.514 137 N HN 1.204 nan 8.380 nan 0.000 0.523 138 G N -0.679 108.179 108.800 0.098 0.000 2.568 138 G HA2 -0.169 3.598 3.960 -0.321 0.000 0.222 138 G HA3 -0.169 3.598 3.960 -0.321 0.000 0.222 138 G C -0.779 174.172 174.900 0.084 0.000 1.321 138 G CA -0.208 44.954 45.100 0.103 0.000 0.893 138 G HN 0.962 nan 8.290 nan 0.000 0.569 139 S N 0.177 115.935 115.700 0.096 0.000 4.175 139 S HA 0.466 4.744 4.470 -0.321 0.000 0.193 139 S C 0.004 174.555 174.600 -0.081 0.000 1.373 139 S CA 0.569 58.777 58.200 0.012 0.000 0.908 139 S CB 0.044 63.250 63.200 0.010 0.000 1.547 139 S HN 1.601 nan 8.310 nan 0.000 0.440 140 V N 2.091 121.927 119.914 -0.131 0.000 2.969 140 V HA 0.458 4.385 4.120 -0.321 0.000 0.304 140 V C -1.409 174.562 176.094 -0.205 0.000 1.192 140 V CA -0.745 61.384 62.300 -0.285 0.000 0.962 140 V CB 2.399 33.904 31.823 -0.530 0.000 1.045 140 V HN 0.566 nan 8.190 nan 0.000 0.428 141 Q N 4.386 124.045 119.800 -0.236 0.000 2.312 141 Q HA 0.703 4.851 4.340 -0.321 0.000 0.263 141 Q C -1.693 174.161 176.000 -0.244 0.000 0.995 141 Q CA -0.646 55.041 55.803 -0.192 0.000 0.853 141 Q CB 1.922 30.562 28.738 -0.164 0.000 1.300 141 Q HN 0.795 nan 8.270 nan 0.000 0.448 142 L N 2.148 123.248 121.223 -0.205 0.000 2.343 142 L HA 0.384 4.531 4.340 -0.321 0.000 0.275 142 L C 0.507 177.250 176.870 -0.212 0.000 1.056 142 L CA -0.309 54.381 54.840 -0.251 0.000 0.804 142 L CB 1.821 43.732 42.059 -0.247 0.000 1.203 142 L HN 0.770 nan 8.230 nan 0.000 0.440 143 S N 0.162 115.719 115.700 -0.239 0.000 2.545 143 S HA 0.193 4.470 4.470 -0.321 0.000 0.232 143 S C -0.657 173.948 174.600 0.008 0.000 1.070 143 S CA 0.074 58.204 58.200 -0.117 0.000 0.923 143 S CB 0.502 63.629 63.200 -0.122 0.000 0.806 143 S HN 0.627 nan 8.310 nan 0.000 0.506 144 Y N -0.959 119.256 120.300 -0.141 0.000 2.641 144 Y HA 0.696 5.051 4.550 -0.325 0.000 0.333 144 Y C -2.047 173.785 175.900 -0.113 0.000 1.174 144 Y CA -1.501 56.537 58.100 -0.104 0.000 1.057 144 Y CB 0.688 39.108 38.460 -0.066 0.000 1.322 144 Y HN -0.105 nan 8.280 nan 0.000 0.457 145 I N 3.409 124.080 120.570 0.168 0.000 2.478 145 I HA 0.589 4.567 4.170 -0.321 0.000 0.287 145 I C -0.769 175.390 176.117 0.071 0.000 1.042 145 I CA -0.715 60.619 61.300 0.055 0.000 1.067 145 I CB 2.239 40.252 38.000 0.022 0.000 1.233 145 I HN 0.814 nan 8.210 nan 0.000 0.431 146 S N 5.033 120.689 115.700 -0.074 0.000 2.634 146 S HA 0.814 5.092 4.470 -0.321 0.000 0.296 146 S C -1.047 173.287 174.600 -0.443 0.000 1.104 146 S CA -0.670 57.450 58.200 -0.135 0.000 0.920 146 S CB 1.999 65.254 63.200 0.092 0.000 1.111 146 S HN 0.317 nan 8.310 nan 0.000 0.493 147 F N 0.361 120.389 119.950 0.131 0.000 2.565 147 F HA 0.720 5.049 4.527 -0.330 0.000 0.313 147 F C 0.268 176.124 175.800 0.092 0.000 1.091 147 F CA -0.507 57.571 58.000 0.130 0.000 0.915 147 F CB 2.309 41.377 39.000 0.113 0.000 1.208 147 F HN 0.796 nan 8.300 nan 0.000 0.453 148 Q N 0.000 119.953 119.800 0.256 0.000 2.315 148 Q HA 0.000 4.147 4.340 -0.321 0.000 0.214 148 Q CA 0.000 55.900 55.803 0.162 0.000 1.022 148 Q CB 0.000 28.805 28.738 0.112 0.000 1.108 148 Q HN 0.000 nan 8.270 nan 0.000 0.481