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 1yqw_1_C DATA FIRST_RESID 5 DATA SEQUENCE HRPSVVWLHN AECTGCTEAA IRTIKPYIDA LILDTISLDY QETIMAAAGE DATA SEQUENCE AAEAALHQAL EGKDGYYLVV EGGLPTIDGG QWGMVAGHPM IETTKKAAAK DATA SEQUENCE AKGIICIGTC SAYGGVQKAK PNPSQAKGVS EALGVKTINI PGCPPNPINF DATA SEQUENCE VGAVVHVLTK GIPDLDENGR PKLFYGELVH DNCPRLPHFE ASEFAPSFDS DATA SEQUENCE EEAKKGFCLY ELGCKGPVTY NNCPKVLFNQ VNWPVQAGHP CLGCSEPDFW DATA SEQUENCE DTMTPFYEQG 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 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.359 175.328 0.052 0.000 0.993 5 H CA 0.000 56.075 56.048 0.045 0.000 1.023 5 H CB 0.000 29.790 29.762 0.046 0.000 1.292 6 R N 4.173 124.532 120.500 -0.235 0.000 2.582 6 R HA 0.297 4.638 4.340 0.001 0.000 0.271 6 R C -2.306 173.842 176.300 -0.254 0.000 1.078 6 R CA -1.556 54.458 56.100 -0.143 0.000 1.127 6 R CB 0.344 30.591 30.300 -0.089 0.000 1.038 6 R HN 0.344 nan 8.270 nan 0.000 0.500 7 P HA -0.048 nan 4.420 nan 0.000 0.268 7 P C -0.573 176.816 177.300 0.148 0.000 1.204 7 P CA 0.103 63.308 63.100 0.175 0.000 0.768 7 P CB 0.890 32.709 31.700 0.199 0.000 0.842 8 S N 2.622 118.470 115.700 0.248 0.000 2.528 8 S HA 0.273 4.743 4.470 0.001 0.000 0.277 8 S C -0.333 174.465 174.600 0.330 0.000 1.297 8 S CA -0.391 57.957 58.200 0.246 0.000 1.052 8 S CB -0.258 63.116 63.200 0.291 0.000 0.917 8 S HN 0.161 nan 8.310 nan 0.000 0.492 9 V N 6.227 126.308 119.914 0.280 0.000 2.487 9 V HA 0.467 4.588 4.120 0.001 0.000 0.298 9 V C -0.396 175.888 176.094 0.317 0.000 1.028 9 V CA -0.722 61.772 62.300 0.323 0.000 0.860 9 V CB 1.844 33.841 31.823 0.290 0.000 0.991 9 V HN 0.742 nan 8.190 nan 0.000 0.427 10 V N 4.383 124.491 119.914 0.322 0.000 2.435 10 V HA 0.470 4.590 4.120 0.001 0.000 0.290 10 V C -0.845 175.472 176.094 0.372 0.000 1.030 10 V CA -0.557 61.918 62.300 0.292 0.000 0.881 10 V CB 1.933 33.803 31.823 0.079 0.000 0.983 10 V HN 0.880 nan 8.190 nan 0.000 0.445 11 W N 7.021 128.468 121.300 0.244 0.000 2.424 11 W HA 0.615 5.276 4.660 0.001 0.000 0.318 11 W C -1.582 175.059 176.519 0.203 0.000 1.016 11 W CA -1.193 56.252 57.345 0.166 0.000 1.268 11 W CB 1.441 30.972 29.460 0.118 0.000 1.297 11 W HN 0.398 nan 8.180 nan 0.000 0.428 12 L N 5.796 127.253 121.223 0.389 0.000 2.322 12 L HA 0.296 4.636 4.340 0.001 0.000 0.279 12 L C -0.429 176.576 176.870 0.225 0.000 1.036 12 L CA -0.955 54.095 54.840 0.350 0.000 0.807 12 L CB 1.428 43.610 42.059 0.206 0.000 1.226 12 L HN 0.277 nan 8.230 nan 0.000 0.433 13 H N 1.541 120.801 119.070 0.316 0.000 2.504 13 H HA 0.363 4.919 4.556 0.001 0.000 0.322 13 H C -0.465 174.962 175.328 0.164 0.000 1.055 13 H CA -0.306 55.880 56.048 0.229 0.000 1.231 13 H CB 1.130 30.993 29.762 0.168 0.000 1.417 13 H HN 0.575 nan 8.280 nan 0.000 0.472 14 N N 1.218 120.048 118.700 0.217 0.000 2.104 14 N HA 0.434 5.175 4.740 0.001 0.000 0.225 14 N C -0.224 175.372 175.510 0.143 0.000 1.309 14 N CA -0.588 52.558 53.050 0.160 0.000 0.944 14 N CB 0.405 38.961 38.487 0.115 0.000 1.225 14 N HN 0.511 nan 8.380 nan 0.000 0.350 15 A N 0.911 123.799 122.820 0.113 0.000 2.671 15 A HA 0.364 4.685 4.320 0.001 0.000 0.306 15 A C -0.895 176.749 177.584 0.099 0.000 1.473 15 A CA 0.110 52.206 52.037 0.098 0.000 1.155 15 A CB -0.920 18.130 19.000 0.084 0.000 1.123 15 A HN 0.542 nan 8.150 nan 0.000 0.545 16 E N 0.066 120.333 120.200 0.111 0.000 2.449 16 E HA 0.470 4.821 4.350 0.001 0.000 0.278 16 E C 0.099 176.762 176.600 0.104 0.000 0.992 16 E CA -0.225 56.250 56.400 0.125 0.000 0.807 16 E CB 0.392 30.201 29.700 0.181 0.000 1.350 16 E HN 0.549 nan 8.360 nan 0.000 0.462 17 C N -1.164 118.199 119.300 0.105 0.000 3.070 17 C HA 0.437 4.897 4.460 0.001 0.000 0.280 17 C C 0.626 175.664 174.990 0.079 0.000 1.264 17 C CA 0.600 59.664 59.018 0.077 0.000 1.690 17 C CB -1.127 26.657 27.740 0.073 0.000 2.049 17 C HN 0.836 nan 8.230 nan 0.000 0.636 18 T N -0.066 114.563 114.554 0.124 0.000 5.975 18 T HA -0.163 4.187 4.350 0.001 0.000 0.273 18 T C 1.147 175.906 174.700 0.099 0.000 2.189 18 T CA 1.273 63.450 62.100 0.129 0.000 3.660 18 T CB -2.099 66.792 68.868 0.039 0.000 1.044 18 T HN 0.905 nan 8.240 nan 0.000 1.166 19 G N -0.314 108.544 108.800 0.096 0.000 2.443 19 G HA2 -0.118 3.843 3.960 0.001 0.000 0.219 19 G HA3 -0.118 3.843 3.960 0.001 0.000 0.219 19 G C 1.700 176.652 174.900 0.086 0.000 1.131 19 G CA 1.292 46.441 45.100 0.081 0.000 0.775 19 G HN 0.699 nan 8.290 nan 0.000 0.547 20 C N 0.292 119.655 119.300 0.104 0.000 2.466 20 C HA 0.015 4.476 4.460 0.001 0.000 0.278 20 C C 3.198 178.254 174.990 0.110 0.000 1.288 20 C CA 1.406 60.472 59.018 0.080 0.000 1.722 20 C CB -0.914 26.855 27.740 0.049 0.000 2.017 20 C HN 0.425 nan 8.230 nan 0.000 0.488 21 T N 0.840 115.497 114.554 0.173 0.000 2.635 21 T HA -0.183 4.167 4.350 0.001 0.000 0.267 21 T C 1.756 176.469 174.700 0.023 0.000 1.040 21 T CA 1.532 63.675 62.100 0.071 0.000 1.156 21 T CB -0.304 68.574 68.868 0.018 0.000 0.863 21 T HN 0.558 nan 8.240 nan 0.000 0.430 22 E N 0.983 121.205 120.200 0.037 0.000 2.058 22 E HA -0.098 4.253 4.350 0.001 0.000 0.194 22 E C 2.595 179.229 176.600 0.056 0.000 0.997 22 E CA 1.224 57.643 56.400 0.031 0.000 0.801 22 E CB -0.536 29.183 29.700 0.031 0.000 0.746 22 E HN 0.515 nan 8.360 nan 0.000 0.450 23 A N 1.659 124.523 122.820 0.072 0.000 1.883 23 A HA -0.159 4.161 4.320 0.001 0.000 0.217 23 A C 2.468 180.117 177.584 0.109 0.000 1.186 23 A CA 2.377 54.472 52.037 0.096 0.000 0.624 23 A CB -0.715 18.347 19.000 0.104 0.000 0.822 23 A HN 0.286 nan 8.150 nan 0.000 0.444 24 A N 0.553 123.442 122.820 0.116 0.000 1.940 24 A HA -0.123 4.197 4.320 0.001 0.000 0.219 24 A C 2.031 179.719 177.584 0.172 0.000 1.176 24 A CA 1.571 53.735 52.037 0.211 0.000 0.631 24 A CB -0.852 18.340 19.000 0.320 0.000 0.814 24 A HN 1.110 nan 8.150 nan 0.000 0.446 25 I N -4.185 116.447 120.570 0.104 0.000 3.444 25 I HA 0.045 4.215 4.170 0.001 0.000 0.287 25 I C 1.233 177.399 176.117 0.081 0.000 1.302 25 I CA 0.367 61.717 61.300 0.083 0.000 1.368 25 I CB -0.076 37.948 38.000 0.040 0.000 1.048 25 I HN -0.013 nan 8.210 nan 0.000 0.487 26 R N 1.115 121.660 120.500 0.076 0.000 2.310 26 R HA 0.159 4.499 4.340 0.001 0.000 0.202 26 R C 0.837 177.133 176.300 -0.006 0.000 0.933 26 R CA 0.091 56.224 56.100 0.056 0.000 1.054 26 R CB -0.870 29.474 30.300 0.074 0.000 0.985 26 R HN 0.342 nan 8.270 nan 0.000 0.489 27 T N 1.468 116.017 114.554 -0.009 0.000 2.934 27 T HA 0.130 4.481 4.350 0.001 0.000 0.306 27 T C 1.321 175.832 174.700 -0.314 0.000 1.042 27 T CA 0.017 62.061 62.100 -0.093 0.000 1.145 27 T CB 0.335 69.193 68.868 -0.017 0.000 0.982 27 T HN 0.391 nan 8.240 nan 0.000 0.544 28 I N 1.460 121.771 120.570 -0.432 0.000 4.147 28 I HA 0.551 4.722 4.170 0.001 0.000 0.329 28 I C 0.455 176.265 176.117 -0.512 0.000 1.424 28 I CA -0.297 60.464 61.300 -0.899 0.000 1.127 28 I CB 0.290 37.872 38.000 -0.697 0.000 1.128 28 I HN 0.375 nan 8.210 nan 0.000 0.417 29 K N 3.588 123.834 120.400 -0.258 0.000 3.050 29 K HA 0.439 4.759 4.320 0.001 0.000 0.185 29 K C -2.722 173.836 176.600 -0.069 0.000 1.147 29 K CA -1.198 55.017 56.287 -0.121 0.000 0.916 29 K CB 1.300 33.746 32.500 -0.091 0.000 1.119 29 K HN 0.130 nan 8.250 nan 0.000 0.605 30 P HA 0.224 nan 4.420 nan 0.000 0.284 30 P C -0.412 176.860 177.300 -0.046 0.000 1.292 30 P CA -0.478 62.616 63.100 -0.009 0.000 0.800 30 P CB 0.732 32.462 31.700 0.050 0.000 1.188 31 Y N -0.575 119.738 120.300 0.021 0.000 2.426 31 Y HA -0.025 4.526 4.550 0.001 0.000 0.344 31 Y C 2.102 178.022 175.900 0.034 0.000 1.256 31 Y CA 0.108 58.224 58.100 0.027 0.000 1.451 31 Y CB 0.063 38.536 38.460 0.020 0.000 1.342 31 Y HN 0.182 nan 8.280 nan 0.000 0.600 32 I N 1.595 122.289 120.570 0.206 0.000 2.286 32 I HA -0.266 3.904 4.170 0.001 0.000 0.248 32 I C 2.023 178.207 176.117 0.112 0.000 1.115 32 I CA 1.637 63.019 61.300 0.136 0.000 1.392 32 I CB -0.579 37.490 38.000 0.115 0.000 1.065 32 I HN 0.832 nan 8.210 nan 0.000 0.418 33 D N 0.881 121.349 120.400 0.113 0.000 2.117 33 D HA -0.204 4.436 4.640 0.001 0.000 0.197 33 D C 1.997 178.337 176.300 0.067 0.000 0.987 33 D CA 1.571 55.613 54.000 0.069 0.000 0.829 33 D CB -0.872 39.953 40.800 0.041 0.000 0.961 33 D HN 0.380 nan 8.370 nan 0.000 0.460 34 A N 0.243 123.118 122.820 0.091 0.000 1.969 34 A HA 0.003 4.324 4.320 0.001 0.000 0.218 34 A C 2.284 179.904 177.584 0.061 0.000 1.169 34 A CA 1.157 53.238 52.037 0.073 0.000 0.635 34 A CB -0.764 18.292 19.000 0.094 0.000 0.810 34 A HN 0.283 nan 8.150 nan 0.000 0.445 35 L N 0.375 121.640 121.223 0.071 0.000 2.056 35 L HA -0.055 4.285 4.340 0.001 0.000 0.207 35 L C 2.228 179.131 176.870 0.056 0.000 1.078 35 L CA 2.087 56.962 54.840 0.058 0.000 0.749 35 L CB -0.328 41.773 42.059 0.070 0.000 0.901 35 L HN 0.589 nan 8.230 nan 0.000 0.433 36 I N -4.256 116.352 120.570 0.062 0.000 3.226 36 I HA -0.054 4.116 4.170 0.001 0.000 0.277 36 I C 1.800 177.939 176.117 0.036 0.000 1.243 36 I CA 0.793 62.126 61.300 0.056 0.000 1.459 36 I CB -0.209 37.826 38.000 0.058 0.000 1.093 36 I HN 0.155 nan 8.210 nan 0.000 0.453 37 L N 0.770 122.013 121.223 0.033 0.000 2.202 37 L HA 0.066 4.407 4.340 0.001 0.000 0.205 37 L C 1.657 178.538 176.870 0.018 0.000 1.083 37 L CA 0.922 55.776 54.840 0.023 0.000 0.790 37 L CB -0.288 41.785 42.059 0.022 0.000 0.942 37 L HN 0.222 nan 8.230 nan 0.000 0.452 38 D N -2.072 118.341 120.400 0.022 0.000 2.514 38 D HA 0.002 4.642 4.640 0.001 0.000 0.249 38 D C 1.981 178.288 176.300 0.013 0.000 1.036 38 D CA 0.822 54.833 54.000 0.017 0.000 0.911 38 D CB 0.221 41.034 40.800 0.021 0.000 1.145 38 D HN 0.019 nan 8.370 nan 0.000 0.495 39 T N 1.058 115.620 114.554 0.015 0.000 2.925 39 T HA 0.225 4.575 4.350 0.001 0.000 0.245 39 T C 1.242 175.944 174.700 0.004 0.000 1.025 39 T CA 0.283 62.386 62.100 0.006 0.000 1.149 39 T CB 0.453 69.321 68.868 0.001 0.000 0.866 39 T HN 0.161 nan 8.240 nan 0.000 0.437 40 I N -1.672 118.908 120.570 0.016 0.000 3.067 40 I HA 0.754 4.924 4.170 0.001 0.000 0.312 40 I C -0.562 175.569 176.117 0.023 0.000 1.073 40 I CA -1.117 60.198 61.300 0.025 0.000 1.016 40 I CB 2.284 40.317 38.000 0.054 0.000 1.227 40 I HN -0.171 nan 8.210 nan 0.000 0.456 41 S N 3.087 118.801 115.700 0.023 0.000 2.532 41 S HA 0.429 4.900 4.470 0.001 0.000 0.318 41 S C -0.681 173.975 174.600 0.093 0.000 1.083 41 S CA -0.575 57.638 58.200 0.023 0.000 1.131 41 S CB 0.312 63.481 63.200 -0.052 0.000 0.973 41 S HN 0.523 nan 8.310 nan 0.000 0.468 42 L N 5.368 126.655 121.223 0.108 0.000 2.433 42 L HA 0.420 4.761 4.340 0.001 0.000 0.284 42 L C 0.258 177.209 176.870 0.135 0.000 1.120 42 L CA 0.582 55.516 54.840 0.157 0.000 0.879 42 L CB 0.325 42.472 42.059 0.146 0.000 1.232 42 L HN 0.570 nan 8.230 nan 0.000 0.454 43 D N 3.782 124.287 120.400 0.174 0.000 2.360 43 D HA 0.056 4.697 4.640 0.001 0.000 0.210 43 D C -0.842 175.600 176.300 0.236 0.000 1.047 43 D CA 0.714 54.811 54.000 0.162 0.000 0.854 43 D CB 0.246 41.132 40.800 0.143 0.000 0.936 43 D HN 0.460 nan 8.370 nan 0.000 0.514 44 Y N 0.581 120.944 120.300 0.104 0.000 2.376 44 Y HA 0.319 4.870 4.550 0.001 0.000 0.321 44 Y C -1.719 174.268 175.900 0.145 0.000 1.189 44 Y CA -0.600 57.561 58.100 0.102 0.000 1.069 44 Y CB 1.416 39.933 38.460 0.095 0.000 1.292 44 Y HN -0.360 nan 8.280 nan 0.000 0.430 45 Q N 5.276 124.841 119.800 -0.391 0.000 2.821 45 Q HA 0.145 4.485 4.340 0.001 0.000 0.217 45 Q C -0.402 175.361 176.000 -0.395 0.000 0.775 45 Q CA -0.101 55.542 55.803 -0.267 0.000 0.930 45 Q CB 1.562 30.163 28.738 -0.228 0.000 1.511 45 Q HN 1.078 nan 8.270 nan 0.000 0.457 46 E N 0.105 120.081 120.200 -0.373 0.000 2.160 46 E HA -0.143 4.207 4.350 0.001 0.000 0.195 46 E C 1.043 177.440 176.600 -0.338 0.000 0.991 46 E CA 2.071 58.244 56.400 -0.379 0.000 0.810 46 E CB 0.461 30.005 29.700 -0.260 0.000 0.742 46 E HN 0.575 nan 8.360 nan 0.000 0.466 47 T N 0.833 115.155 114.554 -0.387 0.000 2.821 47 T HA -0.107 4.244 4.350 0.001 0.000 0.267 47 T C 1.929 176.496 174.700 -0.222 0.000 1.046 47 T CA 1.440 63.349 62.100 -0.319 0.000 1.139 47 T CB -0.107 68.569 68.868 -0.320 0.000 0.871 47 T HN 0.368 nan 8.240 nan 0.000 0.454 48 I N -1.661 118.779 120.570 -0.217 0.000 4.439 48 I HA 0.409 4.579 4.170 0.001 0.000 0.331 48 I C 0.566 176.602 176.117 -0.135 0.000 1.345 48 I CA -0.706 60.499 61.300 -0.157 0.000 1.193 48 I CB -0.118 37.795 38.000 -0.144 0.000 1.221 48 I HN 0.085 nan 8.210 nan 0.000 0.429 49 M N 1.073 120.573 119.600 -0.166 0.000 2.248 49 M HA 0.542 5.023 4.480 0.001 0.000 0.337 49 M C 1.158 177.398 176.300 -0.099 0.000 1.121 49 M CA 0.638 55.858 55.300 -0.135 0.000 1.155 49 M CB 1.299 33.786 32.600 -0.188 0.000 1.514 49 M HN 0.072 nan 8.290 nan 0.000 0.452 50 A N 3.164 125.946 122.820 -0.064 0.000 1.897 50 A HA 0.311 4.632 4.320 0.001 0.000 0.215 50 A C 1.326 178.886 177.584 -0.040 0.000 1.181 50 A CA 1.151 53.161 52.037 -0.045 0.000 0.620 50 A CB -0.805 18.178 19.000 -0.028 0.000 0.821 50 A HN 1.021 nan 8.150 nan 0.000 0.443 51 A N -0.748 122.053 122.820 -0.032 0.000 2.386 51 A HA 0.618 4.939 4.320 0.001 0.000 0.248 51 A C 0.302 177.872 177.584 -0.024 0.000 1.082 51 A CA 0.325 52.353 52.037 -0.015 0.000 0.789 51 A CB 0.056 19.062 19.000 0.010 0.000 1.025 51 A HN 1.513 nan 8.150 nan 0.000 0.490 52 A N 0.194 123.007 122.820 -0.012 0.000 2.532 52 A HA 0.880 5.201 4.320 0.001 0.000 0.290 52 A C 0.802 178.389 177.584 0.005 0.000 1.143 52 A CA 0.255 52.285 52.037 -0.012 0.000 0.728 52 A CB 0.502 19.488 19.000 -0.023 0.000 1.317 52 A HN 2.840 nan 8.150 nan 0.000 0.414 53 G N 0.295 109.100 108.800 0.009 0.000 2.596 53 G HA2 -0.306 3.655 3.960 0.001 0.000 0.295 53 G HA3 -0.306 3.655 3.960 0.001 0.000 0.295 53 G C 0.750 175.659 174.900 0.015 0.000 1.240 53 G CA 0.896 46.001 45.100 0.009 0.000 0.985 53 G HN 0.948 nan 8.290 nan 0.000 0.555 54 E N 0.280 120.482 120.200 0.003 0.000 2.130 54 E HA -0.133 4.217 4.350 0.001 0.000 0.196 54 E C 2.992 179.595 176.600 0.004 0.000 0.998 54 E CA 1.544 57.943 56.400 -0.002 0.000 0.806 54 E CB -0.310 29.387 29.700 -0.004 0.000 0.738 54 E HN 0.731 nan 8.360 nan 0.000 0.459 55 A N 1.269 124.097 122.820 0.013 0.000 1.930 55 A HA -0.070 4.251 4.320 0.001 0.000 0.217 55 A C 2.346 179.958 177.584 0.046 0.000 1.175 55 A CA 1.557 53.608 52.037 0.022 0.000 0.627 55 A CB -0.421 18.589 19.000 0.017 0.000 0.815 55 A HN 0.296 nan 8.150 nan 0.000 0.443 56 A N -0.386 122.472 122.820 0.063 0.000 1.897 56 A HA -0.130 4.191 4.320 0.001 0.000 0.215 56 A C 2.015 179.719 177.584 0.200 0.000 1.181 56 A CA 1.649 53.771 52.037 0.142 0.000 0.620 56 A CB -0.510 18.566 19.000 0.127 0.000 0.821 56 A HN 0.633 nan 8.150 nan 0.000 0.443 57 E N -0.082 120.165 120.200 0.079 0.000 2.110 57 E HA -0.119 4.232 4.350 0.001 0.000 0.193 57 E C 2.057 178.559 176.600 -0.163 0.000 0.988 57 E CA 0.957 57.316 56.400 -0.069 0.000 0.804 57 E CB -0.225 29.409 29.700 -0.111 0.000 0.745 57 E HN 0.541 nan 8.360 nan 0.000 0.458 58 A N 1.050 123.833 122.820 -0.061 0.000 1.930 58 A HA -0.073 4.248 4.320 0.001 0.000 0.217 58 A C 2.363 179.972 177.584 0.041 0.000 1.175 58 A CA 1.601 53.628 52.037 -0.017 0.000 0.627 58 A CB -0.653 18.354 19.000 0.010 0.000 0.815 58 A HN 0.405 nan 8.150 nan 0.000 0.443 59 A N -0.407 122.459 122.820 0.077 0.000 1.902 59 A HA -0.016 4.304 4.320 0.001 0.000 0.217 59 A C 2.121 179.776 177.584 0.117 0.000 1.181 59 A CA 1.710 53.821 52.037 0.124 0.000 0.623 59 A CB -0.591 18.518 19.000 0.181 0.000 0.818 59 A HN 0.708 nan 8.150 nan 0.000 0.443 60 L N -0.509 120.741 121.223 0.046 0.000 2.017 60 L HA -0.167 4.173 4.340 0.001 0.000 0.208 60 L C 2.249 179.097 176.870 -0.037 0.000 1.073 60 L CA 2.372 57.091 54.840 -0.201 0.000 0.745 60 L CB -0.988 40.682 42.059 -0.647 0.000 0.894 60 L HN 0.575 nan 8.230 nan 0.000 0.432 61 H N -1.332 117.661 119.070 -0.129 0.000 2.389 61 H HA -0.174 4.382 4.556 0.001 0.000 0.299 61 H C 2.091 177.377 175.328 -0.070 0.000 1.081 61 H CA 1.120 57.107 56.048 -0.102 0.000 1.345 61 H CB 0.264 29.988 29.762 -0.063 0.000 1.393 61 H HN 0.553 nan 8.280 nan 0.000 0.520 62 Q N 0.915 120.768 119.800 0.089 0.000 2.084 62 Q HA -0.154 4.187 4.340 0.001 0.000 0.202 62 Q C 2.399 178.413 176.000 0.024 0.000 0.978 62 Q CA 1.343 57.178 55.803 0.053 0.000 0.844 62 Q CB -0.021 28.754 28.738 0.062 0.000 0.898 62 Q HN 0.427 nan 8.270 nan 0.000 0.426 63 A N 0.777 123.595 122.820 -0.004 0.000 1.872 63 A HA -0.091 4.230 4.320 0.001 0.000 0.214 63 A C 2.040 179.511 177.584 -0.187 0.000 1.187 63 A CA 1.026 53.035 52.037 -0.047 0.000 0.614 63 A CB -0.646 18.327 19.000 -0.044 0.000 0.826 63 A HN 0.452 nan 8.150 nan 0.000 0.442 64 L N -0.404 120.639 121.223 -0.300 0.000 2.265 64 L HA -0.114 4.227 4.340 0.001 0.000 0.215 64 L C 1.806 178.627 176.870 -0.082 0.000 1.117 64 L CA 0.872 55.467 54.840 -0.410 0.000 0.782 64 L CB -0.332 41.529 42.059 -0.330 0.000 0.914 64 L HN 0.347 nan 8.230 nan 0.000 0.441 65 E N 0.248 120.421 120.200 -0.044 0.000 2.474 65 E HA 0.113 4.464 4.350 0.001 0.000 0.195 65 E C 1.028 177.656 176.600 0.047 0.000 1.039 65 E CA 0.069 56.473 56.400 0.006 0.000 0.881 65 E CB 0.243 29.936 29.700 -0.011 0.000 0.970 65 E HN 0.294 nan 8.360 nan 0.000 0.486 66 G N 1.832 110.676 108.800 0.074 0.000 2.272 66 G HA2 -0.077 3.883 3.960 0.001 0.000 0.247 66 G HA3 -0.077 3.883 3.960 0.001 0.000 0.247 66 G C 0.845 175.799 174.900 0.090 0.000 1.272 66 G CA -0.242 44.918 45.100 0.099 0.000 0.921 66 G HN -0.091 nan 8.290 nan 0.000 0.495 67 K N 1.245 121.675 120.400 0.050 0.000 2.089 67 K HA -0.102 4.218 4.320 0.001 0.000 0.210 67 K C 1.713 178.309 176.600 -0.006 0.000 1.048 67 K CA 1.600 57.895 56.287 0.014 0.000 0.926 67 K CB 0.088 32.583 32.500 -0.007 0.000 0.714 67 K HN 0.534 nan 8.250 nan 0.000 0.448 68 D N -0.279 120.110 120.400 -0.018 0.000 2.328 68 D HA 0.131 4.772 4.640 0.001 0.000 0.226 68 D C 0.865 177.173 176.300 0.012 0.000 1.066 68 D CA 0.828 54.793 54.000 -0.057 0.000 0.861 68 D CB 0.050 40.711 40.800 -0.232 0.000 0.912 68 D HN 0.262 nan 8.370 nan 0.000 0.521 69 G N 1.097 109.937 108.800 0.067 0.000 2.750 69 G HA2 -0.178 3.783 3.960 0.001 0.000 0.228 69 G HA3 -0.178 3.783 3.960 0.001 0.000 0.228 69 G C -0.648 174.344 174.900 0.154 0.000 1.367 69 G CA -0.163 44.964 45.100 0.046 0.000 0.871 69 G HN 0.350 nan 8.290 nan 0.000 0.560 70 Y N -3.963 116.286 120.300 -0.084 0.000 2.677 70 Y HA 0.711 5.262 4.550 0.001 0.000 0.334 70 Y C -0.979 174.809 175.900 -0.188 0.000 1.196 70 Y CA -2.098 55.987 58.100 -0.025 0.000 1.059 70 Y CB 0.489 38.980 38.460 0.052 0.000 1.315 70 Y HN 0.790 nan 8.280 nan 0.000 0.455 71 Y N 1.921 122.328 120.300 0.177 0.000 2.361 71 Y HA 0.586 5.136 4.550 0.001 0.000 0.332 71 Y C -0.502 175.541 175.900 0.239 0.000 1.101 71 Y CA -0.874 57.288 58.100 0.103 0.000 1.137 71 Y CB 1.834 40.332 38.460 0.063 0.000 1.207 71 Y HN 0.658 nan 8.280 nan 0.000 0.463 72 L N 3.676 125.074 121.223 0.293 0.000 2.296 72 L HA 0.650 4.990 4.340 0.001 0.000 0.286 72 L C -1.204 175.731 176.870 0.108 0.000 1.023 72 L CA -0.590 54.393 54.840 0.239 0.000 0.812 72 L CB 1.010 43.193 42.059 0.206 0.000 1.223 72 L HN 0.416 nan 8.230 nan 0.000 0.421 73 V N 5.952 125.876 119.914 0.016 0.000 2.435 73 V HA 0.550 4.671 4.120 0.001 0.000 0.290 73 V C -0.427 175.488 176.094 -0.298 0.000 1.030 73 V CA -0.614 61.548 62.300 -0.230 0.000 0.881 73 V CB 1.839 33.314 31.823 -0.580 0.000 0.983 73 V HN 0.540 nan 8.190 nan 0.000 0.445 74 V N 4.386 124.146 119.914 -0.257 0.000 2.448 74 V HA 0.496 4.617 4.120 0.001 0.000 0.295 74 V C -0.228 175.742 176.094 -0.205 0.000 1.025 74 V CA -0.628 61.571 62.300 -0.169 0.000 0.859 74 V CB 1.736 33.521 31.823 -0.062 0.000 0.988 74 V HN 0.949 nan 8.190 nan 0.000 0.431 75 E N 3.171 123.285 120.200 -0.144 0.000 2.176 75 E HA 0.643 4.994 4.350 0.001 0.000 0.267 75 E C -0.016 176.605 176.600 0.036 0.000 0.893 75 E CA 0.173 56.536 56.400 -0.061 0.000 0.761 75 E CB 1.729 31.434 29.700 0.009 0.000 1.133 75 E HN 1.170 nan 8.360 nan 0.000 0.409 76 G N 2.075 110.905 108.800 0.050 0.000 2.663 76 G HA2 0.034 3.994 3.960 0.001 0.000 0.686 76 G HA3 0.034 3.994 3.960 0.001 0.000 0.686 76 G C 0.080 175.018 174.900 0.063 0.000 1.246 76 G CA -0.639 44.509 45.100 0.080 0.000 0.795 76 G HN 0.765 nan 8.290 nan 0.000 0.627 77 G N -1.061 107.782 108.800 0.071 0.000 2.588 77 G HA2 0.667 4.628 3.960 0.001 0.000 0.281 77 G HA3 0.667 4.628 3.960 0.001 0.000 0.281 77 G C -0.021 174.916 174.900 0.062 0.000 1.236 77 G CA -0.866 44.272 45.100 0.063 0.000 0.969 77 G HN 1.065 nan 8.290 nan 0.000 0.504 78 L N 1.666 122.920 121.223 0.052 0.000 2.298 78 L HA 0.342 4.683 4.340 0.001 0.000 0.284 78 L C -2.107 174.787 176.870 0.041 0.000 1.013 78 L CA -1.899 52.972 54.840 0.051 0.000 0.824 78 L CB 2.555 44.639 42.059 0.041 0.000 1.221 78 L HN 0.328 nan 8.230 nan 0.000 0.418 79 P HA 0.119 nan 4.420 nan 0.000 0.282 79 P C 0.339 177.632 177.300 -0.012 0.000 1.274 79 P CA -0.304 62.817 63.100 0.035 0.000 0.770 79 P CB 1.296 33.061 31.700 0.109 0.000 0.867 80 T N 0.567 115.079 114.554 -0.070 0.000 3.023 80 T HA 0.165 4.515 4.350 0.001 0.000 0.253 80 T C 0.953 175.547 174.700 -0.177 0.000 1.038 80 T CA -0.200 61.847 62.100 -0.088 0.000 0.962 80 T CB -0.205 68.629 68.868 -0.058 0.000 1.018 80 T HN 0.260 nan 8.240 nan 0.000 0.521 81 I N 2.387 122.761 120.570 -0.328 0.000 2.892 81 I HA 0.088 4.259 4.170 0.001 0.000 0.287 81 I C -0.379 175.447 176.117 -0.484 0.000 1.205 81 I CA 0.581 61.582 61.300 -0.499 0.000 1.409 81 I CB 0.221 37.696 38.000 -0.875 0.000 1.367 81 I HN 0.224 nan 8.210 nan 0.000 0.597 82 D N 5.425 125.629 120.400 -0.326 0.000 2.699 82 D HA -0.175 4.466 4.640 0.001 0.000 0.239 82 D C 0.738 177.002 176.300 -0.061 0.000 1.136 82 D CA 1.396 55.307 54.000 -0.149 0.000 0.668 82 D CB -1.475 39.282 40.800 -0.072 0.000 1.060 82 D HN 1.108 nan 8.370 nan 0.000 0.429 83 G N -0.998 107.764 108.800 -0.063 0.000 2.258 83 G HA2 0.009 3.969 3.960 0.001 0.000 0.274 83 G HA3 0.009 3.969 3.960 0.001 0.000 0.274 83 G C 1.264 176.166 174.900 0.004 0.000 1.021 83 G CA 1.126 46.214 45.100 -0.019 0.000 0.798 83 G HN 1.681 nan 8.290 nan 0.000 0.507 84 G N -1.691 107.098 108.800 -0.018 0.000 2.157 84 G HA2 -0.312 3.648 3.960 0.001 0.000 0.248 84 G HA3 -0.312 3.648 3.960 0.001 0.000 0.248 84 G C 0.842 175.799 174.900 0.097 0.000 0.979 84 G CA 1.139 46.255 45.100 0.027 0.000 0.650 84 G HN 0.910 nan 8.290 nan 0.000 0.529 85 Q N -1.364 118.515 119.800 0.132 0.000 2.472 85 Q HA 0.055 4.395 4.340 0.001 0.000 0.208 85 Q C 1.721 177.935 176.000 0.356 0.000 0.958 85 Q CA 0.699 56.629 55.803 0.212 0.000 0.932 85 Q CB -0.046 28.814 28.738 0.203 0.000 1.007 85 Q HN 0.731 nan 8.270 nan 0.000 0.508 86 W N 0.233 121.543 121.300 0.016 0.000 3.047 86 W HA 0.211 4.872 4.660 0.001 0.000 0.250 86 W C 0.713 177.242 176.519 0.017 0.000 1.314 86 W CA 0.160 57.512 57.345 0.012 0.000 1.540 86 W CB 0.269 29.734 29.460 0.008 0.000 1.127 86 W HN -0.107 nan 8.180 nan 0.000 0.679 87 G N 0.583 109.523 108.800 0.232 0.000 2.753 87 G HA2 0.596 4.556 3.960 0.001 0.000 0.282 87 G HA3 0.596 4.556 3.960 0.001 0.000 0.282 87 G C -0.971 174.003 174.900 0.125 0.000 1.512 87 G CA -0.623 44.566 45.100 0.150 0.000 1.076 87 G HN -0.231 nan 8.290 nan 0.000 0.545 88 M N 1.979 121.639 119.600 0.099 0.000 2.518 88 M HA 0.515 4.996 4.480 0.001 0.000 0.300 88 M C -1.118 175.229 176.300 0.078 0.000 1.175 88 M CA -0.990 54.362 55.300 0.088 0.000 0.890 88 M CB 2.738 35.375 32.600 0.061 0.000 1.710 88 M HN 0.172 nan 8.290 nan 0.000 0.453 89 V N 1.560 121.531 119.914 0.095 0.000 2.531 89 V HA 0.609 4.730 4.120 0.001 0.000 0.301 89 V C 0.497 176.629 176.094 0.063 0.000 1.034 89 V CA -0.320 62.036 62.300 0.094 0.000 0.865 89 V CB 1.630 33.542 31.823 0.150 0.000 0.995 89 V HN 1.119 nan 8.190 nan 0.000 0.424 90 A N 3.743 126.567 122.820 0.007 0.000 2.783 90 A HA 0.027 4.348 4.320 0.001 0.000 0.292 90 A C 1.706 179.092 177.584 -0.331 0.000 1.495 90 A CA 1.411 53.404 52.037 -0.073 0.000 0.787 90 A CB -1.587 17.431 19.000 0.029 0.000 1.017 90 A HN 2.757 nan 8.150 nan 0.000 0.516 91 G N -2.253 106.398 108.800 -0.249 0.000 2.148 91 G HA2 -0.246 3.715 3.960 0.001 0.000 0.254 91 G HA3 -0.246 3.715 3.960 0.001 0.000 0.254 91 G C -0.109 174.558 174.900 -0.389 0.000 0.981 91 G CA 0.766 45.681 45.100 -0.308 0.000 0.670 91 G HN 1.740 nan 8.290 nan 0.000 0.528 92 H N -0.048 119.046 119.070 0.040 0.000 2.495 92 H HA 0.419 4.975 4.556 0.001 0.000 0.348 92 H C -2.568 172.793 175.328 0.055 0.000 1.113 92 H CA -2.313 53.762 56.048 0.046 0.000 1.195 92 H CB 1.706 31.496 29.762 0.046 0.000 1.521 92 H HN 0.020 nan 8.280 nan 0.000 0.509 93 P HA 0.017 nan 4.420 nan 0.000 0.264 93 P C 0.996 178.371 177.300 0.125 0.000 1.193 93 P CA 0.233 63.409 63.100 0.127 0.000 0.763 93 P CB 0.686 32.446 31.700 0.100 0.000 0.810 94 M N 3.140 122.809 119.600 0.115 0.000 2.106 94 M HA -0.205 4.275 4.480 0.001 0.000 0.259 94 M C 1.904 178.255 176.300 0.084 0.000 1.068 94 M CA 1.909 57.274 55.300 0.109 0.000 1.100 94 M CB -0.677 31.989 32.600 0.110 0.000 1.351 94 M HN 0.376 nan 8.290 nan 0.000 0.404 95 I N 0.394 121.005 120.570 0.069 0.000 2.208 95 I HA -0.301 3.870 4.170 0.001 0.000 0.245 95 I C 2.337 178.479 176.117 0.042 0.000 1.097 95 I CA 1.806 63.135 61.300 0.048 0.000 1.363 95 I CB -0.230 37.791 38.000 0.034 0.000 1.051 95 I HN 0.345 nan 8.210 nan 0.000 0.413 96 E N -0.441 119.788 120.200 0.048 0.000 2.047 96 E HA -0.219 4.132 4.350 0.001 0.000 0.191 96 E C 2.042 178.652 176.600 0.016 0.000 0.987 96 E CA 1.908 58.327 56.400 0.032 0.000 0.799 96 E CB -0.148 29.579 29.700 0.045 0.000 0.752 96 E HN 0.508 nan 8.360 nan 0.000 0.449 97 T N 0.028 114.602 114.554 0.033 0.000 2.746 97 T HA -0.108 4.243 4.350 0.001 0.000 0.267 97 T C 1.857 176.570 174.700 0.020 0.000 1.039 97 T CA 1.651 63.760 62.100 0.015 0.000 1.142 97 T CB -0.361 68.536 68.868 0.048 0.000 0.866 97 T HN 0.211 nan 8.240 nan 0.000 0.444 98 T N 1.427 116.005 114.554 0.040 0.000 2.777 98 T HA -0.038 4.312 4.350 0.001 0.000 0.266 98 T C 1.975 176.695 174.700 0.033 0.000 1.040 98 T CA 1.105 63.230 62.100 0.043 0.000 1.141 98 T CB -0.142 68.756 68.868 0.050 0.000 0.868 98 T HN 0.373 nan 8.240 nan 0.000 0.444 99 K N 1.010 121.425 120.400 0.024 0.000 2.063 99 K HA -0.129 4.192 4.320 0.001 0.000 0.208 99 K C 2.317 178.924 176.600 0.012 0.000 1.048 99 K CA 1.394 57.690 56.287 0.016 0.000 0.928 99 K CB -0.022 32.484 32.500 0.010 0.000 0.713 99 K HN 0.165 nan 8.250 nan 0.000 0.442 100 K N -0.341 120.061 120.400 0.002 0.000 2.025 100 K HA -0.096 4.225 4.320 0.001 0.000 0.207 100 K C 2.094 178.706 176.600 0.019 0.000 1.049 100 K CA 1.228 57.508 56.287 -0.010 0.000 0.933 100 K CB -0.129 32.343 32.500 -0.047 0.000 0.714 100 K HN 0.228 nan 8.250 nan 0.000 0.438 101 A N 1.058 123.899 122.820 0.034 0.000 1.930 101 A HA -0.098 4.222 4.320 0.001 0.000 0.217 101 A C 2.265 179.957 177.584 0.181 0.000 1.175 101 A CA 1.816 53.914 52.037 0.101 0.000 0.627 101 A CB -0.592 18.443 19.000 0.058 0.000 0.815 101 A HN 0.377 nan 8.150 nan 0.000 0.443 102 A N -0.104 122.773 122.820 0.094 0.000 1.930 102 A HA 0.204 4.525 4.320 0.001 0.000 0.217 102 A C 2.473 180.071 177.584 0.023 0.000 1.175 102 A CA 1.834 53.906 52.037 0.059 0.000 0.627 102 A CB -0.982 18.037 19.000 0.033 0.000 0.815 102 A HN 1.077 nan 8.150 nan 0.000 0.443 103 A N -0.288 122.547 122.820 0.025 0.000 1.927 103 A HA -0.220 4.101 4.320 0.001 0.000 0.220 103 A C 2.007 179.576 177.584 -0.025 0.000 1.185 103 A CA 2.162 54.199 52.037 -0.001 0.000 0.639 103 A CB -0.320 18.681 19.000 0.001 0.000 0.820 103 A HN 0.523 nan 8.150 nan 0.000 0.451 104 K N -1.152 119.242 120.400 -0.009 0.000 2.374 104 K HA 0.439 4.760 4.320 0.001 0.000 0.202 104 K C 0.459 176.857 176.600 -0.337 0.000 1.040 104 K CA 0.307 56.543 56.287 -0.085 0.000 1.085 104 K CB 0.578 33.092 32.500 0.023 0.000 0.873 104 K HN 0.425 nan 8.250 nan 0.000 0.539 105 A N 1.481 124.083 122.820 -0.362 0.000 2.483 105 A HA 0.012 4.332 4.320 0.001 0.000 0.238 105 A C 0.744 178.020 177.584 -0.514 0.000 1.070 105 A CA 0.200 51.845 52.037 -0.653 0.000 0.770 105 A CB 0.345 19.199 19.000 -0.244 0.000 1.008 105 A HN 0.209 nan 8.150 nan 0.000 0.497 106 K N 0.602 120.589 120.400 -0.689 0.000 2.211 106 K HA 0.070 4.391 4.320 0.001 0.000 0.203 106 K C 0.891 177.287 176.600 -0.340 0.000 1.050 106 K CA 1.176 57.102 56.287 -0.602 0.000 0.945 106 K CB 0.027 31.880 32.500 -1.078 0.000 0.732 106 K HN 0.911 nan 8.250 nan 0.000 0.451 107 G N -0.072 108.594 108.800 -0.223 0.000 2.523 107 G HA2 0.504 4.464 3.960 0.001 0.000 0.291 107 G HA3 0.504 4.464 3.960 0.001 0.000 0.291 107 G C -1.789 173.154 174.900 0.073 0.000 1.450 107 G CA -0.869 44.254 45.100 0.037 0.000 0.790 107 G HN 0.004 nan 8.290 nan 0.000 0.496 108 I N 0.871 121.480 120.570 0.065 0.000 2.468 108 I HA 0.399 4.569 4.170 0.001 0.000 0.285 108 I C -0.538 175.600 176.117 0.034 0.000 1.039 108 I CA -0.525 60.803 61.300 0.048 0.000 1.074 108 I CB 2.039 40.050 38.000 0.018 0.000 1.228 108 I HN 0.230 nan 8.210 nan 0.000 0.436 109 I N 5.282 125.869 120.570 0.029 0.000 2.330 109 I HA 0.287 4.458 4.170 0.001 0.000 0.289 109 I C -0.431 175.662 176.117 -0.040 0.000 1.001 109 I CA -0.468 60.837 61.300 0.008 0.000 1.193 109 I CB 1.391 39.409 38.000 0.029 0.000 1.345 109 I HN 0.548 nan 8.210 nan 0.000 0.461 110 C N 7.379 126.643 119.300 -0.060 0.000 2.227 110 C HA 0.339 4.800 4.460 0.001 0.000 0.333 110 C C 0.661 175.584 174.990 -0.112 0.000 1.145 110 C CA -0.621 58.330 59.018 -0.111 0.000 1.643 110 C CB -0.726 26.930 27.740 -0.141 0.000 2.185 110 C HN 0.596 nan 8.230 nan 0.000 0.497 111 I N 4.712 125.178 120.570 -0.174 0.000 2.379 111 I HA 0.527 4.697 4.170 0.001 0.000 0.290 111 I C 0.672 176.710 176.117 -0.131 0.000 1.063 111 I CA 1.455 62.634 61.300 -0.203 0.000 1.351 111 I CB -0.038 37.603 38.000 -0.598 0.000 1.410 111 I HN 0.933 nan 8.210 nan 0.000 0.505 112 G N 4.053 112.817 108.800 -0.060 0.000 2.663 112 G HA2 -0.214 3.746 3.960 0.001 0.000 0.686 112 G HA3 -0.214 3.746 3.960 0.001 0.000 0.686 112 G C 0.201 175.099 174.900 -0.002 0.000 1.246 112 G CA -0.239 44.865 45.100 0.007 0.000 0.795 112 G HN 0.623 nan 8.290 nan 0.000 0.627 113 T N 0.254 114.877 114.554 0.114 0.000 2.803 113 T HA -0.189 4.162 4.350 0.001 0.000 0.269 113 T C 2.588 177.399 174.700 0.186 0.000 1.052 113 T CA 2.304 64.526 62.100 0.203 0.000 1.136 113 T CB -0.350 68.788 68.868 0.451 0.000 0.864 113 T HN 0.728 nan 8.240 nan 0.000 0.467 114 C N 1.831 121.241 119.300 0.182 0.000 2.442 114 C HA -0.104 4.357 4.460 0.001 0.000 0.279 114 C C 3.274 178.301 174.990 0.062 0.000 1.237 114 C CA 1.304 60.411 59.018 0.148 0.000 1.722 114 C CB -1.291 26.532 27.740 0.137 0.000 2.056 114 C HN 0.754 nan 8.230 nan 0.000 0.469 115 S N 1.749 117.450 115.700 0.001 0.000 2.368 115 S HA -0.042 4.429 4.470 0.001 0.000 0.224 115 S C 1.999 176.533 174.600 -0.110 0.000 1.029 115 S CA 1.331 59.507 58.200 -0.041 0.000 0.988 115 S CB -0.663 62.497 63.200 -0.066 0.000 0.838 115 S HN 0.617 nan 8.310 nan 0.000 0.462 116 A N 0.702 123.372 122.820 -0.251 0.000 1.877 116 A HA 0.055 4.375 4.320 0.001 0.000 0.216 116 A C 1.732 179.040 177.584 -0.459 0.000 1.186 116 A CA 1.495 53.193 52.037 -0.566 0.000 0.620 116 A CB -0.680 17.639 19.000 -1.135 0.000 0.822 116 A HN 0.686 nan 8.150 nan 0.000 0.443 117 Y N -3.214 117.130 120.300 0.074 0.000 2.499 117 Y HA 0.432 4.983 4.550 0.001 0.000 0.253 117 Y C 1.733 177.689 175.900 0.094 0.000 1.105 117 Y CA -0.220 57.930 58.100 0.083 0.000 1.240 117 Y CB 0.409 38.934 38.460 0.108 0.000 1.289 117 Y HN 0.471 nan 8.280 nan 0.000 0.534 118 G N -0.575 108.347 108.800 0.203 0.000 2.376 118 G HA2 0.022 3.982 3.960 0.001 0.000 0.208 118 G HA3 0.022 3.982 3.960 0.001 0.000 0.208 118 G C 1.044 176.046 174.900 0.169 0.000 1.032 118 G CA 0.150 45.342 45.100 0.153 0.000 0.641 118 G HN 1.025 nan 8.290 nan 0.000 0.503 119 G N -0.942 108.024 108.800 0.277 0.000 2.575 119 G HA2 -0.050 3.911 3.960 0.001 0.000 0.267 119 G HA3 -0.050 3.911 3.960 0.001 0.000 0.267 119 G C 1.364 176.345 174.900 0.136 0.000 1.264 119 G CA 2.082 47.403 45.100 0.368 0.000 0.935 119 G HN 1.689 nan 8.290 nan 0.000 0.568 120 V N 1.733 121.601 119.914 -0.077 0.000 2.343 120 V HA -0.170 3.950 4.120 0.001 0.000 0.247 120 V C 3.026 178.855 176.094 -0.441 0.000 1.051 120 V CA 3.264 65.097 62.300 -0.778 0.000 1.036 120 V CB -0.540 30.767 31.823 -0.859 0.000 0.654 120 V HN 0.870 nan 8.190 nan 0.000 0.451 121 Q N 0.318 120.007 119.800 -0.186 0.000 2.364 121 Q HA -0.260 4.081 4.340 0.001 0.000 0.207 121 Q C 2.011 177.973 176.000 -0.064 0.000 0.970 121 Q CA 1.917 57.660 55.803 -0.101 0.000 0.888 121 Q CB -0.550 28.176 28.738 -0.021 0.000 0.951 121 Q HN 0.704 nan 8.270 nan 0.000 0.469 122 K N 0.915 121.287 120.400 -0.047 0.000 2.365 122 K HA 0.178 4.499 4.320 0.001 0.000 0.197 122 K C 0.469 177.060 176.600 -0.017 0.000 1.042 122 K CA 0.485 56.770 56.287 -0.003 0.000 0.987 122 K CB 0.113 32.645 32.500 0.053 0.000 0.779 122 K HN 0.208 nan 8.250 nan 0.000 0.484 123 A N 2.205 124.982 122.820 -0.072 0.000 2.520 123 A HA 0.018 4.339 4.320 0.001 0.000 0.235 123 A C -0.574 176.985 177.584 -0.042 0.000 1.065 123 A CA 0.081 52.084 52.037 -0.055 0.000 0.764 123 A CB 0.076 18.991 19.000 -0.141 0.000 1.002 123 A HN 0.343 nan 8.150 nan 0.000 0.502 124 K N 2.161 122.551 120.400 -0.018 0.000 2.524 124 K HA 0.134 4.454 4.320 0.001 0.000 0.279 124 K C -1.671 174.918 176.600 -0.019 0.000 0.993 124 K CA -0.443 55.835 56.287 -0.014 0.000 1.030 124 K CB 0.297 32.793 32.500 -0.008 0.000 0.891 124 K HN 0.567 nan 8.250 nan 0.000 0.488 125 P HA 0.028 nan 4.420 nan 0.000 0.254 125 P C -0.788 176.510 177.300 -0.004 0.000 1.494 125 P CA -0.161 62.936 63.100 -0.005 0.000 0.961 125 P CB 0.043 31.744 31.700 0.002 0.000 1.493 126 N N 1.737 120.431 118.700 -0.009 0.000 2.667 126 N HA -0.127 4.614 4.740 0.001 0.000 0.263 126 N C -1.327 174.184 175.510 0.000 0.000 1.038 126 N CA 0.484 53.529 53.050 -0.008 0.000 0.749 126 N CB -0.720 37.759 38.487 -0.013 0.000 0.892 126 N HN 0.187 nan 8.380 nan 0.000 0.546 127 P HA -0.127 nan 4.420 nan 0.000 0.218 127 P C 1.076 178.400 177.300 0.041 0.000 1.148 127 P CA 1.659 64.815 63.100 0.094 0.000 0.822 127 P CB -0.208 31.608 31.700 0.194 0.000 0.784 128 S N -1.719 114.020 115.700 0.064 0.000 2.631 128 S HA 0.028 4.499 4.470 0.001 0.000 0.217 128 S C 0.746 175.242 174.600 -0.173 0.000 0.958 128 S CA -0.319 57.853 58.200 -0.046 0.000 0.920 128 S CB -1.002 62.323 63.200 0.208 0.000 0.776 128 S HN 0.148 nan 8.310 nan 0.000 0.517 129 Q N 0.533 120.254 119.800 -0.132 0.000 2.443 129 Q HA -0.186 4.155 4.340 0.001 0.000 0.337 129 Q C 0.145 176.108 176.000 -0.062 0.000 1.401 129 Q CA 0.401 56.140 55.803 -0.106 0.000 0.943 129 Q CB -2.265 26.380 28.738 -0.156 0.000 1.177 129 Q HN 0.818 nan 8.270 nan 0.000 0.394 130 A N 1.251 124.058 122.820 -0.022 0.000 2.388 130 A HA 0.558 4.878 4.320 0.001 0.000 0.257 130 A C 0.192 177.786 177.584 0.018 0.000 1.095 130 A CA 0.126 52.167 52.037 0.007 0.000 0.791 130 A CB 0.713 19.728 19.000 0.025 0.000 1.029 130 A HN 0.315 nan 8.150 nan 0.000 0.489 131 K N 0.783 121.200 120.400 0.029 0.000 2.477 131 K HA 0.553 4.873 4.320 0.001 0.000 0.255 131 K C 0.322 176.954 176.600 0.054 0.000 0.952 131 K CA -0.510 55.802 56.287 0.040 0.000 0.826 131 K CB 2.147 34.663 32.500 0.026 0.000 1.331 131 K HN 0.848 nan 8.250 nan 0.000 0.437 132 G N 0.131 108.974 108.800 0.073 0.000 2.636 132 G HA2 0.131 4.092 3.960 0.001 0.000 0.246 132 G HA3 0.131 4.092 3.960 0.001 0.000 0.246 132 G C 0.996 175.918 174.900 0.037 0.000 1.216 132 G CA -0.584 44.554 45.100 0.064 0.000 0.854 132 G HN 0.309 nan 8.290 nan 0.000 0.572 133 V N 1.161 121.082 119.914 0.012 0.000 2.261 133 V HA -0.225 3.896 4.120 0.001 0.000 0.246 133 V C 3.273 179.375 176.094 0.014 0.000 1.047 133 V CA 2.742 65.047 62.300 0.008 0.000 1.015 133 V CB -0.761 31.056 31.823 -0.009 0.000 0.642 133 V HN 0.926 nan 8.190 nan 0.000 0.446 134 S N -0.498 115.210 115.700 0.014 0.000 2.383 134 S HA -0.299 4.171 4.470 0.001 0.000 0.229 134 S C 1.946 176.563 174.600 0.027 0.000 1.030 134 S CA 1.946 60.158 58.200 0.020 0.000 1.002 134 S CB -0.523 62.694 63.200 0.028 0.000 0.829 134 S HN 0.703 nan 8.310 nan 0.000 0.467 135 E N 1.598 121.821 120.200 0.038 0.000 2.028 135 E HA -0.102 4.249 4.350 0.001 0.000 0.191 135 E C 2.358 178.972 176.600 0.023 0.000 0.988 135 E CA 1.046 57.467 56.400 0.035 0.000 0.799 135 E CB -0.464 29.264 29.700 0.045 0.000 0.755 135 E HN 0.656 nan 8.360 nan 0.000 0.447 136 A N 0.971 123.804 122.820 0.022 0.000 1.908 136 A HA -0.147 4.173 4.320 0.001 0.000 0.218 136 A C 2.117 179.708 177.584 0.012 0.000 1.181 136 A CA 1.247 53.293 52.037 0.015 0.000 0.627 136 A CB -0.384 18.627 19.000 0.018 0.000 0.818 136 A HN 0.294 nan 8.150 nan 0.000 0.445 137 L N -2.135 119.096 121.223 0.013 0.000 2.556 137 L HA 0.237 4.578 4.340 0.001 0.000 0.226 137 L C 1.515 178.390 176.870 0.007 0.000 1.089 137 L CA 0.553 55.399 54.840 0.010 0.000 0.864 137 L CB -0.330 41.736 42.059 0.011 0.000 1.067 137 L HN 0.586 nan 8.230 nan 0.000 0.477 138 G N 1.707 110.513 108.800 0.009 0.000 2.225 138 G HA2 -0.230 3.731 3.960 0.001 0.000 0.264 138 G HA3 -0.230 3.731 3.960 0.001 0.000 0.264 138 G C -0.340 174.563 174.900 0.005 0.000 1.060 138 G CA 0.496 45.600 45.100 0.008 0.000 0.833 138 G HN 0.199 nan 8.290 nan 0.000 0.498 139 V N -0.824 119.093 119.914 0.006 0.000 2.876 139 V HA 0.765 4.886 4.120 0.001 0.000 0.312 139 V C 0.395 176.492 176.094 0.005 0.000 1.085 139 V CA -0.928 61.374 62.300 0.003 0.000 0.945 139 V CB 1.832 33.655 31.823 -0.000 0.000 1.017 139 V HN 0.471 nan 8.190 nan 0.000 0.428 140 K N 3.146 123.547 120.400 0.002 0.000 2.368 140 K HA 0.479 4.800 4.320 0.001 0.000 0.282 140 K C -0.289 176.311 176.600 0.001 0.000 1.035 140 K CA 0.160 56.449 56.287 0.004 0.000 0.973 140 K CB 0.681 33.183 32.500 0.003 0.000 0.957 140 K HN 0.956 nan 8.250 nan 0.000 0.474 141 T N 1.224 115.777 114.554 -0.001 0.000 2.907 141 T HA 0.449 4.800 4.350 0.001 0.000 0.292 141 T C 0.078 174.769 174.700 -0.014 0.000 1.043 141 T CA -0.938 61.156 62.100 -0.011 0.000 1.003 141 T CB 0.901 69.751 68.868 -0.031 0.000 1.084 141 T HN 0.440 nan 8.240 nan 0.000 0.483 142 I N 3.276 123.841 120.570 -0.009 0.000 2.322 142 I HA 0.243 4.414 4.170 0.001 0.000 0.292 142 I C -0.023 176.073 176.117 -0.034 0.000 1.060 142 I CA -0.654 60.641 61.300 -0.008 0.000 1.309 142 I CB 0.307 38.315 38.000 0.013 0.000 1.415 142 I HN 0.523 nan 8.210 nan 0.000 0.492 143 N N 7.890 126.550 118.700 -0.067 0.000 2.426 143 N HA 0.376 5.117 4.740 0.001 0.000 0.275 143 N C -0.476 174.950 175.510 -0.140 0.000 1.019 143 N CA -0.384 52.574 53.050 -0.154 0.000 0.941 143 N CB 2.165 40.500 38.487 -0.253 0.000 1.123 143 N HN 0.377 nan 8.380 nan 0.000 0.486 144 I N 3.857 124.369 120.570 -0.096 0.000 2.692 144 I HA 0.263 4.433 4.170 0.001 0.000 0.285 144 I C -2.207 173.906 176.117 -0.007 0.000 1.191 144 I CA -1.944 59.367 61.300 0.019 0.000 1.128 144 I CB 0.125 38.234 38.000 0.183 0.000 1.585 144 I HN 0.139 nan 8.210 nan 0.000 0.558 145 P HA 0.594 nan 4.420 nan 0.000 0.282 145 P C 0.105 177.497 177.300 0.153 0.000 1.287 145 P CA 0.027 63.115 63.100 -0.020 0.000 0.792 145 P CB 1.932 33.648 31.700 0.026 0.000 1.163 146 G N -2.062 106.823 108.800 0.140 0.000 2.459 146 G HA2 0.012 3.973 3.960 0.001 0.000 0.685 146 G HA3 0.012 3.973 3.960 0.001 0.000 0.685 146 G C -1.414 173.549 174.900 0.105 0.000 1.303 146 G CA -0.447 44.724 45.100 0.118 0.000 0.907 146 G HN 0.699 nan 8.290 nan 0.000 0.632 147 C N 3.532 122.865 119.300 0.054 0.000 3.495 147 C HA 0.674 5.134 4.460 0.001 0.000 0.201 147 C C -1.371 173.663 174.990 0.075 0.000 1.408 147 C CA -0.822 58.274 59.018 0.130 0.000 1.367 147 C CB -1.016 26.866 27.740 0.236 0.000 1.845 147 C HN 0.814 nan 8.230 nan 0.000 0.500 148 P HA 0.539 nan 4.420 nan 0.000 0.283 148 P C -2.891 174.501 177.300 0.154 0.000 1.278 148 P CA -1.510 61.653 63.100 0.106 0.000 0.834 148 P CB 0.501 32.259 31.700 0.095 0.000 1.150 149 P HA -0.000 nan 4.420 nan 0.000 0.269 149 P C 0.039 177.477 177.300 0.230 0.000 1.215 149 P CA -0.137 63.093 63.100 0.217 0.000 0.780 149 P CB 0.378 32.191 31.700 0.189 0.000 0.898 150 N N 2.976 121.790 118.700 0.190 0.000 2.412 150 N HA -0.021 4.719 4.740 0.001 0.000 0.254 150 N C -1.152 174.364 175.510 0.009 0.000 1.232 150 N CA -1.208 51.862 53.050 0.033 0.000 0.880 150 N CB 0.313 38.606 38.487 -0.324 0.000 1.076 150 N HN 0.257 nan 8.380 nan 0.000 0.458 151 P HA -0.143 nan 4.420 nan 0.000 0.218 151 P C 1.581 178.858 177.300 -0.037 0.000 1.148 151 P CA 1.165 64.310 63.100 0.075 0.000 0.822 151 P CB 0.277 32.016 31.700 0.065 0.000 0.784 152 I N -0.176 120.299 120.570 -0.158 0.000 2.264 152 I HA -0.263 3.908 4.170 0.001 0.000 0.248 152 I C 2.068 177.865 176.117 -0.533 0.000 1.111 152 I CA 1.437 62.579 61.300 -0.263 0.000 1.382 152 I CB -0.641 37.205 38.000 -0.256 0.000 1.060 152 I HN -0.046 nan 8.210 nan 0.000 0.418 153 N N 0.505 118.838 118.700 -0.610 0.000 2.207 153 N HA -0.153 4.587 4.740 0.001 0.000 0.182 153 N C 1.689 176.892 175.510 -0.511 0.000 1.020 153 N CA 1.101 53.533 53.050 -1.031 0.000 0.858 153 N CB -0.594 37.553 38.487 -0.566 0.000 0.991 153 N HN 0.266 nan 8.380 nan 0.000 0.427 154 F N 1.910 121.694 119.950 -0.277 0.000 2.084 154 F HA -0.090 4.437 4.527 0.001 0.000 0.296 154 F C 2.050 177.779 175.800 -0.120 0.000 1.111 154 F CA 0.995 58.913 58.000 -0.137 0.000 1.224 154 F CB -0.519 38.448 39.000 -0.055 0.000 0.991 154 F HN -0.216 nan 8.300 nan 0.000 0.471 155 V N 0.759 120.512 119.914 -0.269 0.000 2.295 155 V HA -0.210 3.911 4.120 0.001 0.000 0.246 155 V C 2.828 178.769 176.094 -0.254 0.000 1.049 155 V CA 1.907 64.018 62.300 -0.316 0.000 1.024 155 V CB -1.767 29.996 31.823 -0.100 0.000 0.648 155 V HN 0.566 nan 8.190 nan 0.000 0.447 156 G N -0.115 108.561 108.800 -0.207 0.000 2.513 156 G HA2 -0.306 3.655 3.960 0.001 0.000 0.219 156 G HA3 -0.306 3.655 3.960 0.001 0.000 0.219 156 G C 1.753 176.714 174.900 0.100 0.000 1.160 156 G CA 1.352 46.444 45.100 -0.014 0.000 0.767 156 G HN 0.636 nan 8.290 nan 0.000 0.571 157 A N -0.232 122.588 122.820 0.000 0.000 1.930 157 A HA 0.144 4.465 4.320 0.001 0.000 0.217 157 A C 2.622 180.160 177.584 -0.077 0.000 1.175 157 A CA 1.759 53.840 52.037 0.074 0.000 0.627 157 A CB -0.557 18.481 19.000 0.063 0.000 0.815 157 A HN 0.276 nan 8.150 nan 0.000 0.443 158 V N -0.295 119.445 119.914 -0.291 0.000 2.295 158 V HA -0.234 3.887 4.120 0.001 0.000 0.246 158 V C 2.599 178.560 176.094 -0.221 0.000 1.049 158 V CA 2.052 64.143 62.300 -0.348 0.000 1.024 158 V CB -0.710 30.780 31.823 -0.556 0.000 0.648 158 V HN 0.380 nan 8.190 nan 0.000 0.447 159 V N -0.448 119.377 119.914 -0.148 0.000 2.295 159 V HA -0.295 3.825 4.120 0.001 0.000 0.246 159 V C 2.433 178.496 176.094 -0.052 0.000 1.049 159 V CA 2.343 64.589 62.300 -0.090 0.000 1.024 159 V CB -0.945 30.846 31.823 -0.052 0.000 0.648 159 V HN 0.644 nan 8.190 nan 0.000 0.447 160 H N 0.220 119.250 119.070 -0.067 0.000 2.290 160 H HA -0.158 4.398 4.556 0.001 0.000 0.298 160 H C 2.374 177.659 175.328 -0.071 0.000 1.087 160 H CA 2.385 58.407 56.048 -0.042 0.000 1.291 160 H CB -0.155 29.607 29.762 0.000 0.000 1.369 160 H HN 0.247 nan 8.280 nan 0.000 0.492 161 V N 1.266 121.226 119.914 0.077 0.000 2.380 161 V HA -0.267 3.854 4.120 0.001 0.000 0.251 161 V C 2.965 178.979 176.094 -0.134 0.000 1.063 161 V CA 1.701 63.989 62.300 -0.021 0.000 1.055 161 V CB -0.549 31.203 31.823 -0.119 0.000 0.657 161 V HN 0.315 nan 8.190 nan 0.000 0.455 162 L N -0.081 121.012 121.223 -0.216 0.000 2.162 162 L HA -0.057 4.284 4.340 0.001 0.000 0.205 162 L C 2.521 179.338 176.870 -0.089 0.000 1.086 162 L CA 1.861 56.575 54.840 -0.210 0.000 0.778 162 L CB -0.505 41.416 42.059 -0.230 0.000 0.928 162 L HN 0.583 nan 8.230 nan 0.000 0.446 163 T N -5.112 109.381 114.554 -0.102 0.000 2.990 163 T HA 0.099 4.450 4.350 0.001 0.000 0.249 163 T C 1.727 176.355 174.700 -0.120 0.000 1.039 163 T CA -0.118 61.927 62.100 -0.091 0.000 1.036 163 T CB 0.444 69.257 68.868 -0.093 0.000 0.994 163 T HN 0.006 nan 8.240 nan 0.000 0.489 164 K N 0.547 120.835 120.400 -0.186 0.000 2.353 164 K HA 0.535 4.856 4.320 0.001 0.000 0.206 164 K C 1.043 177.580 176.600 -0.105 0.000 1.191 164 K CA 0.812 56.956 56.287 -0.238 0.000 0.897 164 K CB 1.261 33.394 32.500 -0.611 0.000 1.283 164 K HN 0.508 nan 8.250 nan 0.000 0.477 165 G N 0.962 109.749 108.800 -0.023 0.000 2.369 165 G HA2 0.054 4.014 3.960 0.001 0.000 0.295 165 G HA3 0.054 4.014 3.960 0.001 0.000 0.295 165 G C -1.318 173.700 174.900 0.198 0.000 1.298 165 G CA -1.039 44.111 45.100 0.082 0.000 0.940 165 G HN 0.020 nan 8.290 nan 0.000 0.536 166 I N 2.947 123.595 120.570 0.130 0.000 2.517 166 I HA 0.232 4.402 4.170 0.001 0.000 0.285 166 I C -1.260 174.892 176.117 0.057 0.000 1.106 166 I CA -1.116 60.242 61.300 0.095 0.000 1.402 166 I CB 0.779 38.813 38.000 0.056 0.000 1.399 166 I HN 0.285 nan 8.210 nan 0.000 0.535 167 P HA 0.126 nan 4.420 nan 0.000 0.274 167 P C -0.925 176.293 177.300 -0.137 0.000 1.237 167 P CA -0.479 62.449 63.100 -0.286 0.000 0.793 167 P CB 0.577 31.900 31.700 -0.628 0.000 0.977 168 D N 1.052 121.376 120.400 -0.126 0.000 2.487 168 D HA 0.113 4.754 4.640 0.001 0.000 0.243 168 D C 0.187 176.445 176.300 -0.069 0.000 1.154 168 D CA 0.609 54.563 54.000 -0.076 0.000 0.876 168 D CB 0.079 40.837 40.800 -0.070 0.000 1.161 168 D HN 0.213 nan 8.370 nan 0.000 0.478 169 L N 2.426 123.623 121.223 -0.043 0.000 2.334 169 L HA 0.291 4.632 4.340 0.001 0.000 0.275 169 L C 0.769 177.619 176.870 -0.034 0.000 1.036 169 L CA -1.178 53.644 54.840 -0.029 0.000 0.807 169 L CB 1.368 43.416 42.059 -0.018 0.000 1.231 169 L HN 0.364 nan 8.230 nan 0.000 0.438 170 D N 0.296 120.673 120.400 -0.038 0.000 2.440 170 D HA -0.037 4.604 4.640 0.001 0.000 0.269 170 D C 0.881 177.150 176.300 -0.052 0.000 1.249 170 D CA -0.414 53.547 54.000 -0.065 0.000 1.055 170 D CB 0.355 41.086 40.800 -0.115 0.000 1.104 170 D HN 0.686 nan 8.370 nan 0.000 0.561 171 E N -0.569 119.590 120.200 -0.067 0.000 2.338 171 E HA -0.221 4.130 4.350 0.001 0.000 0.197 171 E C 0.199 176.786 176.600 -0.022 0.000 1.007 171 E CA 0.917 57.291 56.400 -0.044 0.000 0.849 171 E CB -0.660 29.008 29.700 -0.053 0.000 0.774 171 E HN 0.482 nan 8.360 nan 0.000 0.506 172 N N 0.093 118.780 118.700 -0.021 0.000 2.251 172 N HA 0.203 4.944 4.740 0.001 0.000 0.217 172 N C 0.412 175.989 175.510 0.111 0.000 1.124 172 N CA 0.341 53.420 53.050 0.047 0.000 0.843 172 N CB 1.357 39.839 38.487 -0.010 0.000 1.024 172 N HN 0.320 nan 8.380 nan 0.000 0.501 173 G N 1.045 109.867 108.800 0.037 0.000 2.148 173 G HA2 -0.343 3.618 3.960 0.001 0.000 0.254 173 G HA3 -0.343 3.618 3.960 0.001 0.000 0.254 173 G C -0.033 174.861 174.900 -0.011 0.000 0.981 173 G CA -0.170 44.941 45.100 0.018 0.000 0.670 173 G HN 0.322 nan 8.290 nan 0.000 0.528 174 R N 0.502 120.984 120.500 -0.030 0.000 2.349 174 R HA 0.450 4.790 4.340 0.001 0.000 0.299 174 R C -2.652 173.678 176.300 0.050 0.000 1.027 174 R CA -1.972 54.081 56.100 -0.079 0.000 0.958 174 R CB 0.888 31.029 30.300 -0.266 0.000 1.047 174 R HN 0.057 nan 8.270 nan 0.000 0.468 175 P HA 0.009 nan 4.420 nan 0.000 0.266 175 P C -0.285 177.090 177.300 0.125 0.000 1.215 175 P CA 0.138 63.312 63.100 0.124 0.000 0.763 175 P CB 0.597 32.427 31.700 0.216 0.000 0.806 176 K N 2.374 122.761 120.400 -0.021 0.000 2.280 176 K HA -0.097 4.223 4.320 0.001 0.000 0.202 176 K C 1.700 178.209 176.600 -0.151 0.000 1.047 176 K CA 0.971 57.232 56.287 -0.043 0.000 0.942 176 K CB -0.380 32.079 32.500 -0.069 0.000 0.739 176 K HN 0.409 nan 8.250 nan 0.000 0.457 177 L N -0.484 120.526 121.223 -0.355 0.000 2.129 177 L HA -0.211 4.130 4.340 0.001 0.000 0.212 177 L C 1.506 177.933 176.870 -0.738 0.000 1.087 177 L CA 1.582 56.016 54.840 -0.676 0.000 0.757 177 L CB -0.122 41.250 42.059 -1.145 0.000 0.896 177 L HN 0.201 nan 8.230 nan 0.000 0.434 178 F N -4.210 115.683 119.950 -0.096 0.000 2.711 178 F HA 0.079 4.606 4.527 0.001 0.000 0.296 178 F C 0.977 176.523 175.800 -0.423 0.000 1.096 178 F CA -0.294 57.525 58.000 -0.302 0.000 1.280 178 F CB 0.250 38.982 39.000 -0.448 0.000 1.060 178 F HN -0.151 nan 8.300 nan 0.000 0.608 179 Y N -0.271 120.116 120.300 0.146 0.000 2.660 179 Y HA 0.379 4.930 4.550 0.001 0.000 0.254 179 Y C 1.892 177.878 175.900 0.143 0.000 1.176 179 Y CA -0.401 57.792 58.100 0.156 0.000 1.195 179 Y CB 0.163 38.713 38.460 0.150 0.000 1.190 179 Y HN 0.032 nan 8.280 nan 0.000 0.535 180 G N -0.095 108.805 108.800 0.167 0.000 2.572 180 G HA2 -0.018 3.942 3.960 0.001 0.000 0.216 180 G HA3 -0.018 3.942 3.960 0.001 0.000 0.216 180 G C 0.370 175.416 174.900 0.242 0.000 1.133 180 G CA 0.222 45.395 45.100 0.122 0.000 0.791 180 G HN 0.295 nan 8.290 nan 0.000 0.538 181 E N -0.485 119.864 120.200 0.248 0.000 2.256 181 E HA 0.473 4.824 4.350 0.001 0.000 0.267 181 E C -0.724 175.900 176.600 0.040 0.000 0.892 181 E CA -0.813 55.680 56.400 0.156 0.000 0.775 181 E CB 2.328 32.039 29.700 0.018 0.000 1.207 181 E HN -0.028 nan 8.360 nan 0.000 0.420 182 L N 2.229 123.335 121.223 -0.194 0.000 2.456 182 L HA -0.006 4.335 4.340 0.001 0.000 0.272 182 L C 1.563 178.329 176.870 -0.172 0.000 1.189 182 L CA -0.198 54.411 54.840 -0.385 0.000 0.846 182 L CB 0.533 42.381 42.059 -0.352 0.000 1.111 182 L HN 0.545 nan 8.230 nan 0.000 0.475 183 V N 1.477 121.316 119.914 -0.126 0.000 2.324 183 V HA -0.344 3.776 4.120 0.001 0.000 0.250 183 V C 2.228 178.303 176.094 -0.031 0.000 1.060 183 V CA 2.370 64.630 62.300 -0.066 0.000 1.042 183 V CB -0.881 30.976 31.823 0.058 0.000 0.650 183 V HN 0.939 nan 8.190 nan 0.000 0.450 184 H N 0.326 119.327 119.070 -0.115 0.000 2.387 184 H HA -0.154 4.403 4.556 0.001 0.000 0.299 184 H C 1.933 177.168 175.328 -0.154 0.000 1.090 184 H CA 1.927 57.893 56.048 -0.137 0.000 1.332 184 H CB -0.195 29.419 29.762 -0.246 0.000 1.386 184 H HN 0.381 nan 8.280 nan 0.000 0.516 185 D N -0.399 119.900 120.400 -0.169 0.000 2.310 185 D HA -0.093 4.548 4.640 0.001 0.000 0.212 185 D C 0.778 176.962 176.300 -0.192 0.000 0.965 185 D CA 0.728 54.611 54.000 -0.195 0.000 0.879 185 D CB -0.064 40.674 40.800 -0.104 0.000 0.921 185 D HN 0.457 nan 8.370 nan 0.000 0.510 186 N N -0.477 118.111 118.700 -0.187 0.000 2.187 186 N HA 0.011 4.752 4.740 0.001 0.000 0.212 186 N C -0.347 175.062 175.510 -0.168 0.000 1.152 186 N CA -0.156 52.785 53.050 -0.182 0.000 0.872 186 N CB 0.553 38.915 38.487 -0.208 0.000 1.025 186 N HN 0.064 nan 8.380 nan 0.000 0.514 187 C N 2.539 121.766 119.300 -0.123 0.000 2.576 187 C HA 0.258 4.719 4.460 0.001 0.000 0.401 187 C C -0.862 174.169 174.990 0.068 0.000 1.314 187 C CA -1.314 57.748 59.018 0.073 0.000 1.855 187 C CB 0.483 28.333 27.740 0.182 0.000 2.537 187 C HN 0.236 nan 8.230 nan 0.000 0.578 188 P HA -0.048 nan 4.420 nan 0.000 0.228 188 P C 1.000 178.358 177.300 0.096 0.000 1.151 188 P CA 1.188 64.354 63.100 0.110 0.000 0.770 188 P CB -0.087 31.715 31.700 0.169 0.000 0.786 189 R N -1.197 119.395 120.500 0.154 0.000 2.310 189 R HA 0.117 4.457 4.340 0.001 0.000 0.202 189 R C 1.742 178.103 176.300 0.103 0.000 0.933 189 R CA -0.136 56.070 56.100 0.178 0.000 1.054 189 R CB -0.638 29.819 30.300 0.261 0.000 0.985 189 R HN 0.184 nan 8.270 nan 0.000 0.489 190 L N 2.231 123.452 121.223 -0.003 0.000 2.042 190 L HA -0.084 4.256 4.340 0.001 0.000 0.210 190 L C -1.039 175.828 176.870 -0.004 0.000 1.076 190 L CA 1.990 56.791 54.840 -0.065 0.000 0.749 190 L CB -0.759 41.167 42.059 -0.222 0.000 0.893 190 L HN -0.004 nan 8.230 nan 0.000 0.432 191 P HA -0.164 nan 4.420 nan 0.000 0.216 191 P C 1.217 178.394 177.300 -0.205 0.000 1.150 191 P CA 1.576 64.576 63.100 -0.167 0.000 0.837 191 P CB -0.224 31.319 31.700 -0.262 0.000 0.786 192 H N -2.116 116.880 119.070 -0.123 0.000 2.326 192 H HA -0.072 4.484 4.556 0.001 0.000 0.301 192 H C 1.948 177.082 175.328 -0.324 0.000 1.081 192 H CA 1.045 56.912 56.048 -0.301 0.000 1.334 192 H CB -1.232 28.331 29.762 -0.332 0.000 1.385 192 H HN 0.124 nan 8.280 nan 0.000 0.504 193 F N 2.165 122.044 119.950 -0.118 0.000 2.091 193 F HA -0.236 4.292 4.527 0.002 0.000 0.299 193 F C 2.307 178.022 175.800 -0.140 0.000 1.103 193 F CA 1.751 59.702 58.000 -0.082 0.000 1.228 193 F CB -0.086 39.013 39.000 0.165 0.000 0.984 193 F HN 0.127 nan 8.300 nan 0.000 0.477 194 E N -0.362 119.876 120.200 0.063 0.000 2.204 194 E HA -0.123 4.228 4.350 0.001 0.000 0.194 194 E C 1.897 178.405 176.600 -0.154 0.000 0.989 194 E CA 0.790 57.180 56.400 -0.016 0.000 0.824 194 E CB -0.287 29.434 29.700 0.035 0.000 0.756 194 E HN 0.471 nan 8.360 nan 0.000 0.477 195 A N 0.342 123.031 122.820 -0.218 0.000 2.307 195 A HA 0.124 4.444 4.320 0.001 0.000 0.218 195 A C 0.717 178.102 177.584 -0.332 0.000 1.228 195 A CA 0.043 51.942 52.037 -0.230 0.000 0.857 195 A CB 0.145 19.022 19.000 -0.205 0.000 0.897 195 A HN 0.042 nan 8.150 nan 0.000 0.495 196 S N -0.084 115.299 115.700 -0.528 0.000 3.682 196 S HA -0.156 4.314 4.470 0.001 0.000 0.354 196 S C -0.278 173.834 174.600 -0.813 0.000 1.034 196 S CA 1.144 58.907 58.200 -0.728 0.000 1.084 196 S CB -1.605 61.478 63.200 -0.194 0.000 0.903 196 S HN 0.813 nan 8.310 nan 0.000 0.470 197 E N 0.460 120.085 120.200 -0.958 0.000 2.042 197 E HA 0.436 4.786 4.350 0.001 0.000 0.260 197 E C -0.612 175.550 176.600 -0.729 0.000 0.975 197 E CA -0.179 55.717 56.400 -0.841 0.000 0.799 197 E CB 0.438 29.394 29.700 -1.240 0.000 1.131 197 E HN 0.318 nan 8.360 nan 0.000 0.423 198 F N 1.044 121.034 119.950 0.065 0.000 2.495 198 F HA 0.478 5.005 4.527 0.000 0.000 0.327 198 F C 0.521 176.448 175.800 0.212 0.000 1.103 198 F CA -1.287 56.799 58.000 0.143 0.000 0.949 198 F CB 1.381 40.440 39.000 0.098 0.000 1.142 198 F HN 0.267 nan 8.300 nan 0.000 0.457 199 A N 4.386 127.404 122.820 0.329 0.000 2.409 199 A HA 0.421 4.742 4.320 0.001 0.000 0.267 199 A C -1.759 175.836 177.584 0.019 0.000 1.127 199 A CA -1.057 51.042 52.037 0.104 0.000 0.795 199 A CB -0.065 18.926 19.000 -0.015 0.000 1.061 199 A HN 0.568 nan 8.150 nan 0.000 0.502 200 P HA 0.045 nan 4.420 nan 0.000 0.245 200 P C 0.047 177.270 177.300 -0.127 0.000 1.206 200 P CA 0.945 64.017 63.100 -0.047 0.000 0.781 200 P CB 0.168 31.860 31.700 -0.014 0.000 0.994 201 S N -2.374 113.207 115.700 -0.198 0.000 2.615 201 S HA 0.342 4.812 4.470 0.001 0.000 0.268 201 S C -0.003 174.405 174.600 -0.320 0.000 1.146 201 S CA -0.645 57.405 58.200 -0.251 0.000 0.818 201 S CB -0.317 62.825 63.200 -0.097 0.000 1.111 201 S HN -0.222 nan 8.310 nan 0.000 0.465 202 F N 1.912 121.843 119.950 -0.032 0.000 2.456 202 F HA 0.096 4.624 4.527 0.002 0.000 0.298 202 F C 2.313 178.094 175.800 -0.032 0.000 1.104 202 F CA 1.162 59.144 58.000 -0.030 0.000 1.435 202 F CB -0.072 38.904 39.000 -0.039 0.000 1.078 202 F HN 0.827 nan 8.300 nan 0.000 0.546 203 D N -0.321 120.136 120.400 0.094 0.000 2.347 203 D HA -0.041 4.600 4.640 0.001 0.000 0.213 203 D C 0.809 177.105 176.300 -0.007 0.000 0.985 203 D CA 0.437 54.462 54.000 0.042 0.000 0.879 203 D CB -0.399 40.418 40.800 0.029 0.000 0.919 203 D HN 0.278 nan 8.370 nan 0.000 0.526 204 S N 0.463 116.140 115.700 -0.039 0.000 2.579 204 S HA 0.014 4.484 4.470 0.001 0.000 0.275 204 S C 1.107 175.642 174.600 -0.108 0.000 1.345 204 S CA -0.549 57.606 58.200 -0.075 0.000 1.031 204 S CB 1.890 65.033 63.200 -0.096 0.000 0.892 204 S HN -0.071 nan 8.310 nan 0.000 0.529 205 E N 1.769 121.890 120.200 -0.132 0.000 2.160 205 E HA -0.157 4.193 4.350 0.001 0.000 0.195 205 E C 1.791 178.199 176.600 -0.320 0.000 0.991 205 E CA 1.465 57.758 56.400 -0.177 0.000 0.810 205 E CB -0.443 29.162 29.700 -0.159 0.000 0.742 205 E HN 0.833 nan 8.360 nan 0.000 0.466 206 E N 0.956 120.910 120.200 -0.410 0.000 2.085 206 E HA -0.159 4.191 4.350 0.001 0.000 0.194 206 E C 1.977 178.310 176.600 -0.445 0.000 0.994 206 E CA 1.470 57.422 56.400 -0.747 0.000 0.801 206 E CB -0.305 29.136 29.700 -0.432 0.000 0.743 206 E HN 0.287 nan 8.360 nan 0.000 0.453 207 A N 1.125 123.825 122.820 -0.199 0.000 1.877 207 A HA -0.246 4.075 4.320 0.001 0.000 0.216 207 A C 1.903 179.451 177.584 -0.059 0.000 1.186 207 A CA 1.724 53.716 52.037 -0.075 0.000 0.620 207 A CB -0.378 18.607 19.000 -0.026 0.000 0.822 207 A HN 0.096 nan 8.150 nan 0.000 0.443 208 K N -0.150 120.196 120.400 -0.091 0.000 2.152 208 K HA -0.122 4.199 4.320 0.001 0.000 0.206 208 K C 1.540 178.100 176.600 -0.067 0.000 1.048 208 K CA 1.500 57.750 56.287 -0.061 0.000 0.933 208 K CB -0.139 32.321 32.500 -0.067 0.000 0.721 208 K HN 0.377 nan 8.250 nan 0.000 0.447 209 K N -0.193 120.112 120.400 -0.159 0.000 2.487 209 K HA 0.025 4.346 4.320 0.001 0.000 0.192 209 K C 0.539 177.165 176.600 0.043 0.000 1.027 209 K CA 0.494 56.715 56.287 -0.111 0.000 1.054 209 K CB 0.534 32.847 32.500 -0.311 0.000 0.824 209 K HN 0.360 nan 8.250 nan 0.000 0.510 210 G N 1.921 110.750 108.800 0.048 0.000 2.198 210 G HA2 -0.276 3.685 3.960 0.001 0.000 0.257 210 G HA3 -0.276 3.685 3.960 0.001 0.000 0.257 210 G C 0.008 175.019 174.900 0.185 0.000 1.042 210 G CA -0.301 44.881 45.100 0.137 0.000 0.791 210 G HN 0.282 nan 8.290 nan 0.000 0.502 211 F N -0.764 119.049 119.950 -0.228 0.000 2.490 211 F HA 0.284 4.811 4.527 0.001 0.000 0.336 211 F C 1.954 177.734 175.800 -0.032 0.000 1.178 211 F CA -0.315 57.471 58.000 -0.356 0.000 1.301 211 F CB 0.457 39.292 39.000 -0.274 0.000 1.175 211 F HN 0.322 nan 8.300 nan 0.000 0.593 212 C N 4.468 123.873 119.300 0.175 0.000 2.597 212 C HA 0.050 4.510 4.460 0.001 0.000 0.412 212 C C 1.201 176.432 174.990 0.402 0.000 1.348 212 C CA -0.456 58.767 59.018 0.342 0.000 1.769 212 C CB -1.016 26.990 27.740 0.443 0.000 2.641 212 C HN 0.761 nan 8.230 nan 0.000 0.612 213 L N 5.669 127.096 121.223 0.341 0.000 2.685 213 L HA 0.127 4.467 4.340 0.001 0.000 0.233 213 L C 1.354 178.373 176.870 0.249 0.000 1.173 213 L CA 0.023 54.999 54.840 0.226 0.000 0.961 213 L CB -0.812 41.332 42.059 0.142 0.000 1.217 213 L HN 0.900 nan 8.230 nan 0.000 0.478 214 Y N 1.298 121.745 120.300 0.245 0.000 2.181 214 Y HA -0.292 4.258 4.550 0.001 0.000 0.288 214 Y C 2.559 178.402 175.900 -0.094 0.000 1.146 214 Y CA 1.813 59.976 58.100 0.106 0.000 1.164 214 Y CB 0.352 38.944 38.460 0.221 0.000 0.982 214 Y HN 0.290 nan 8.280 nan 0.000 0.515 215 E N 0.111 120.193 120.200 -0.197 0.000 2.268 215 E HA -0.152 4.198 4.350 0.001 0.000 0.195 215 E C 1.310 177.808 176.600 -0.171 0.000 0.995 215 E CA 0.681 56.913 56.400 -0.280 0.000 0.836 215 E CB -0.146 29.436 29.700 -0.198 0.000 0.763 215 E HN 0.536 nan 8.360 nan 0.000 0.491 216 L N -0.507 120.653 121.223 -0.105 0.000 2.653 216 L HA 0.244 4.584 4.340 0.001 0.000 0.232 216 L C 1.092 177.985 176.870 0.038 0.000 1.169 216 L CA 0.389 55.193 54.840 -0.060 0.000 0.951 216 L CB 0.498 42.420 42.059 -0.227 0.000 1.181 216 L HN 0.335 nan 8.230 nan 0.000 0.460 217 G N -0.842 107.919 108.800 -0.064 0.000 2.159 217 G HA2 -0.285 3.676 3.960 0.001 0.000 0.227 217 G HA3 -0.285 3.676 3.960 0.001 0.000 0.227 217 G C 0.369 175.253 174.900 -0.026 0.000 0.986 217 G CA -0.095 44.968 45.100 -0.061 0.000 0.651 217 G HN 0.331 nan 8.290 nan 0.000 0.523 218 C N 1.656 120.972 119.300 0.026 0.000 2.590 218 C HA 0.463 4.923 4.460 0.001 0.000 0.411 218 C C 1.551 176.626 174.990 0.142 0.000 1.420 218 C CA 0.354 59.442 59.018 0.117 0.000 1.643 218 C CB 0.053 27.919 27.740 0.210 0.000 2.528 218 C HN 0.351 nan 8.230 nan 0.000 0.606 219 K N 4.325 124.794 120.400 0.115 0.000 2.397 219 K HA 0.147 4.467 4.320 0.001 0.000 0.202 219 K C 1.859 178.512 176.600 0.088 0.000 1.022 219 K CA 0.665 57.014 56.287 0.103 0.000 1.141 219 K CB -0.337 32.216 32.500 0.088 0.000 0.857 219 K HN 0.994 nan 8.250 nan 0.000 0.514 220 G N 2.937 111.811 108.800 0.125 0.000 2.556 220 G HA2 -0.233 3.728 3.960 0.001 0.000 0.220 220 G HA3 -0.233 3.728 3.960 0.001 0.000 0.220 220 G C -1.096 173.812 174.900 0.013 0.000 1.156 220 G CA 0.634 45.807 45.100 0.123 0.000 0.766 220 G HN 0.283 nan 8.290 nan 0.000 0.583 221 P HA 0.060 nan 4.420 nan 0.000 0.234 221 P C 1.140 178.343 177.300 -0.162 0.000 1.167 221 P CA 1.183 64.102 63.100 -0.302 0.000 0.763 221 P CB 0.073 31.442 31.700 -0.551 0.000 0.835 222 V N -6.889 112.975 119.914 -0.082 0.000 3.252 222 V HA 0.327 4.448 4.120 0.001 0.000 0.320 222 V C 0.068 176.134 176.094 -0.047 0.000 1.459 222 V CA -0.146 62.124 62.300 -0.050 0.000 1.095 222 V CB -0.289 31.550 31.823 0.028 0.000 0.997 222 V HN -0.203 nan 8.190 nan 0.000 0.469 223 T N 1.385 115.873 114.554 -0.109 0.000 2.786 223 T HA 0.615 4.966 4.350 0.001 0.000 0.283 223 T C -1.103 173.521 174.700 -0.128 0.000 0.992 223 T CA -0.015 62.065 62.100 -0.034 0.000 0.954 223 T CB 1.057 69.931 68.868 0.012 0.000 0.934 223 T HN 0.281 nan 8.240 nan 0.000 0.440 224 Y N 3.791 124.150 120.300 0.098 0.000 2.477 224 Y HA 0.533 5.083 4.550 0.001 0.000 0.349 224 Y C 0.825 176.865 175.900 0.233 0.000 0.977 224 Y CA -0.276 57.909 58.100 0.141 0.000 1.214 224 Y CB 0.493 39.045 38.460 0.153 0.000 1.124 224 Y HN 0.531 nan 8.280 nan 0.000 0.521 225 N N 1.271 120.090 118.700 0.199 0.000 3.046 225 N HA 0.104 4.844 4.740 0.001 0.000 0.243 225 N C -0.782 174.683 175.510 -0.075 0.000 1.452 225 N CA -0.578 52.525 53.050 0.089 0.000 0.882 225 N CB 1.061 39.633 38.487 0.141 0.000 1.425 225 N HN 0.523 nan 8.380 nan 0.000 0.517 226 N N -0.520 118.069 118.700 -0.186 0.000 2.204 226 N HA 0.108 4.848 4.740 0.001 0.000 0.219 226 N C 0.959 176.278 175.510 -0.318 0.000 1.151 226 N CA -0.093 52.820 53.050 -0.229 0.000 0.867 226 N CB -0.958 37.404 38.487 -0.208 0.000 1.043 226 N HN 0.451 nan 8.380 nan 0.000 0.516 227 C N 1.378 120.508 119.300 -0.284 0.000 2.363 227 C HA -0.120 4.341 4.460 0.001 0.000 0.274 227 C C -0.125 174.438 174.990 -0.710 0.000 1.183 227 C CA 1.280 60.107 59.018 -0.318 0.000 1.771 227 C CB -1.460 26.370 27.740 0.151 0.000 2.059 227 C HN 0.427 nan 8.230 nan 0.000 0.455 228 P HA -0.070 nan 4.420 nan 0.000 0.223 228 P C 1.251 178.165 177.300 -0.644 0.000 1.151 228 P CA 1.597 63.827 63.100 -1.450 0.000 0.787 228 P CB -0.079 30.829 31.700 -1.319 0.000 0.788 229 K N 0.588 120.713 120.400 -0.459 0.000 2.044 229 K HA -0.055 4.266 4.320 0.001 0.000 0.204 229 K C 1.826 178.283 176.600 -0.239 0.000 1.049 229 K CA 1.551 57.669 56.287 -0.282 0.000 0.945 229 K CB -0.300 32.067 32.500 -0.223 0.000 0.724 229 K HN 0.039 nan 8.250 nan 0.000 0.440 230 V N -1.449 118.298 119.914 -0.279 0.000 3.565 230 V HA 0.285 4.406 4.120 0.001 0.000 0.260 230 V C 0.584 176.528 176.094 -0.251 0.000 1.231 230 V CA -0.378 61.779 62.300 -0.239 0.000 1.100 230 V CB -0.741 30.933 31.823 -0.248 0.000 0.807 230 V HN 0.257 nan 8.190 nan 0.000 0.454 231 L N -1.520 119.522 121.223 -0.302 0.000 0.649 231 L HA -0.205 4.136 4.340 0.001 0.000 0.356 231 L C -0.509 176.170 176.870 -0.318 0.000 1.024 231 L CA 0.486 55.227 54.840 -0.164 0.000 1.223 231 L CB -1.076 40.980 42.059 -0.004 0.000 0.103 231 L HN 0.293 nan 8.230 nan 0.000 0.101 232 F N -0.085 119.902 119.950 0.062 0.000 2.508 232 F HA 0.366 4.894 4.527 0.001 0.000 0.325 232 F C 0.879 176.704 175.800 0.042 0.000 1.090 232 F CA -0.058 57.970 58.000 0.046 0.000 0.945 232 F CB 1.487 40.528 39.000 0.069 0.000 1.156 232 F HN 0.592 nan 8.300 nan 0.000 0.463 233 N N 1.166 119.977 118.700 0.184 0.000 2.714 233 N HA -0.300 4.441 4.740 0.001 0.000 0.250 233 N C -0.035 175.522 175.510 0.080 0.000 1.117 233 N CA 0.840 53.961 53.050 0.119 0.000 0.719 233 N CB -1.178 37.388 38.487 0.132 0.000 1.081 233 N HN 0.666 nan 8.380 nan 0.000 0.557 234 Q N -3.796 116.034 119.800 0.049 0.000 2.406 234 Q HA -0.230 4.111 4.340 0.001 0.000 0.236 234 Q C 0.865 176.899 176.000 0.058 0.000 0.799 234 Q CA 1.609 57.431 55.803 0.032 0.000 1.286 234 Q CB -1.768 26.984 28.738 0.023 0.000 1.615 234 Q HN 0.836 nan 8.270 nan 0.000 0.621 235 V N -6.470 113.500 119.914 0.094 0.000 3.332 235 V HA 0.517 4.637 4.120 0.001 0.000 0.263 235 V C 0.464 176.646 176.094 0.148 0.000 1.562 235 V CA 0.522 62.884 62.300 0.104 0.000 1.040 235 V CB 1.022 32.899 31.823 0.090 0.000 0.857 235 V HN 0.215 nan 8.190 nan 0.000 0.428 236 N N -0.148 118.680 118.700 0.213 0.000 3.046 236 N HA 0.465 5.206 4.740 0.001 0.000 0.243 236 N C -2.331 173.462 175.510 0.472 0.000 1.452 236 N CA 0.069 53.285 53.050 0.276 0.000 0.882 236 N CB 2.447 41.035 38.487 0.168 0.000 1.425 236 N HN 0.495 nan 8.380 nan 0.000 0.517 237 W N 0.134 121.531 121.300 0.161 0.000 3.074 237 W HA 0.502 5.162 4.660 0.001 0.000 0.332 237 W C -2.567 174.014 176.519 0.104 0.000 1.253 237 W CA -1.202 56.269 57.345 0.209 0.000 1.180 237 W CB -0.485 29.138 29.460 0.272 0.000 1.445 237 W HN 0.325 nan 8.180 nan 0.000 0.573 238 P HA -0.226 nan 4.420 nan 0.000 0.215 238 P C 1.848 178.860 177.300 -0.481 0.000 1.163 238 P CA 2.542 65.496 63.100 -0.243 0.000 0.894 238 P CB 0.260 31.882 31.700 -0.130 0.000 0.791 239 V N -0.334 118.927 119.914 -1.088 0.000 2.407 239 V HA -0.264 3.857 4.120 0.001 0.000 0.248 239 V C 2.658 178.351 176.094 -0.667 0.000 1.055 239 V CA 1.898 63.646 62.300 -0.920 0.000 1.049 239 V CB -1.252 29.881 31.823 -1.149 0.000 0.662 239 V HN 0.221 nan 8.190 nan 0.000 0.455 240 Q N 0.366 119.615 119.800 -0.918 0.000 2.170 240 Q HA -0.156 4.184 4.340 0.001 0.000 0.203 240 Q C 1.846 177.758 176.000 -0.145 0.000 0.976 240 Q CA 1.743 57.363 55.803 -0.305 0.000 0.858 240 Q CB -0.215 28.473 28.738 -0.084 0.000 0.907 240 Q HN 0.629 nan 8.270 nan 0.000 0.433 241 A N -0.421 122.295 122.820 -0.173 0.000 2.291 241 A HA 0.336 4.656 4.320 0.001 0.000 0.220 241 A C 1.266 178.841 177.584 -0.014 0.000 1.262 241 A CA 0.661 52.660 52.037 -0.063 0.000 0.867 241 A CB -0.569 18.398 19.000 -0.055 0.000 0.888 241 A HN 0.634 nan 8.150 nan 0.000 0.487 242 G N -1.302 107.486 108.800 -0.020 0.000 2.159 242 G HA2 -0.257 3.704 3.960 0.001 0.000 0.256 242 G HA3 -0.257 3.704 3.960 0.001 0.000 0.256 242 G C 0.083 175.092 174.900 0.181 0.000 0.977 242 G CA 0.431 45.580 45.100 0.082 0.000 0.652 242 G HN 0.819 nan 8.290 nan 0.000 0.531 243 H N 1.199 120.275 119.070 0.009 0.000 2.524 243 H HA 0.498 5.054 4.556 0.001 0.000 0.353 243 H C -2.399 172.941 175.328 0.020 0.000 1.136 243 H CA -1.522 54.568 56.048 0.070 0.000 1.193 243 H CB 2.616 32.346 29.762 -0.053 0.000 1.558 243 H HN 0.105 nan 8.280 nan 0.000 0.515 244 P HA -0.064 nan 4.420 nan 0.000 0.269 244 P C 0.179 177.562 177.300 0.138 0.000 1.209 244 P CA -0.141 63.006 63.100 0.078 0.000 0.776 244 P CB 0.650 32.351 31.700 0.002 0.000 0.876 245 C N 3.939 123.289 119.300 0.085 0.000 2.653 245 C HA 0.093 4.553 4.460 0.001 0.000 0.421 245 C C 2.111 177.100 174.990 -0.003 0.000 1.334 245 C CA -0.125 58.928 59.018 0.059 0.000 1.885 245 C CB -1.686 26.132 27.740 0.130 0.000 2.645 245 C HN 0.504 nan 8.230 nan 0.000 0.601 246 L N 4.956 126.101 121.223 -0.129 0.000 2.558 246 L HA 0.233 4.573 4.340 0.001 0.000 0.225 246 L C 1.983 178.815 176.870 -0.063 0.000 1.128 246 L CA 0.862 55.587 54.840 -0.192 0.000 0.868 246 L CB -0.759 40.946 42.059 -0.590 0.000 1.006 246 L HN 1.110 nan 8.230 nan 0.000 0.454 247 G N 0.391 109.105 108.800 -0.143 0.000 2.182 247 G HA2 -0.313 3.648 3.960 0.001 0.000 0.248 247 G HA3 -0.313 3.648 3.960 0.001 0.000 0.248 247 G C 0.867 175.434 174.900 -0.554 0.000 1.042 247 G CA 0.278 45.281 45.100 -0.161 0.000 0.775 247 G HN 0.557 nan 8.290 nan 0.000 0.501 248 C N -0.366 118.430 119.300 -0.840 0.000 2.491 248 C HA 0.390 4.851 4.460 0.001 0.000 0.277 248 C C 2.686 177.225 174.990 -0.752 0.000 1.455 248 C CA 1.260 59.323 59.018 -1.591 0.000 1.758 248 C CB -0.990 26.125 27.740 -1.041 0.000 1.745 248 C HN 1.188 nan 8.230 nan 0.000 0.558 249 S N -0.652 114.886 115.700 -0.269 0.000 2.575 249 S HA 0.181 4.652 4.470 0.001 0.000 0.215 249 S C 0.142 174.799 174.600 0.096 0.000 0.966 249 S CA 0.037 58.255 58.200 0.029 0.000 0.911 249 S CB -0.317 63.014 63.200 0.218 0.000 0.780 249 S HN 0.688 nan 8.310 nan 0.000 0.514 250 E N 2.824 123.035 120.200 0.019 0.000 2.231 250 E HA 0.408 4.758 4.350 0.001 0.000 0.277 250 E C -2.875 173.756 176.600 0.051 0.000 0.999 250 E CA -2.899 53.523 56.400 0.038 0.000 0.827 250 E CB 0.675 30.408 29.700 0.055 0.000 1.101 250 E HN 0.123 nan 8.360 nan 0.000 0.393 251 P HA -0.042 nan 4.420 nan 0.000 0.262 251 P C -0.522 176.775 177.300 -0.005 0.000 1.182 251 P CA 0.383 63.230 63.100 -0.422 0.000 0.761 251 P CB 0.285 31.506 31.700 -0.800 0.000 0.795 252 D N 1.032 121.520 120.400 0.147 0.000 2.911 252 D HA -0.235 4.406 4.640 0.001 0.000 0.227 252 D C 0.737 177.091 176.300 0.090 0.000 1.164 252 D CA 0.818 54.897 54.000 0.131 0.000 0.782 252 D CB -1.788 39.054 40.800 0.070 0.000 1.094 252 D HN 0.550 nan 8.370 nan 0.000 0.425 253 F N -1.957 117.989 119.950 -0.008 0.000 2.269 253 F HA -0.061 4.466 4.527 0.001 0.000 0.301 253 F C 2.105 177.864 175.800 -0.068 0.000 1.082 253 F CA 0.483 58.433 58.000 -0.084 0.000 1.360 253 F CB -0.881 38.022 39.000 -0.161 0.000 1.041 253 F HN 0.052 nan 8.300 nan 0.000 0.512 254 W N 1.393 122.306 121.300 -0.645 0.000 2.350 254 W HA -0.143 4.518 4.660 0.001 0.000 0.289 254 W C 1.686 178.047 176.519 -0.264 0.000 1.215 254 W CA 1.202 58.257 57.345 -0.484 0.000 1.236 254 W CB -0.270 28.923 29.460 -0.444 0.000 1.130 254 W HN 0.074 nan 8.180 nan 0.000 0.541 255 D N -1.978 118.438 120.400 0.027 0.000 2.423 255 D HA -0.019 4.622 4.640 0.001 0.000 0.208 255 D C 2.053 178.339 176.300 -0.024 0.000 1.068 255 D CA 1.548 55.545 54.000 -0.004 0.000 0.860 255 D CB -0.067 40.745 40.800 0.020 0.000 0.992 255 D HN 0.194 nan 8.370 nan 0.000 0.504 256 T N -2.351 112.202 114.554 -0.002 0.000 3.014 256 T HA 0.108 4.458 4.350 0.001 0.000 0.250 256 T C 1.512 176.217 174.700 0.009 0.000 1.060 256 T CA 0.040 62.146 62.100 0.010 0.000 1.040 256 T CB 0.219 69.108 68.868 0.035 0.000 0.971 256 T HN -0.143 nan 8.240 nan 0.000 0.497 257 M N 2.693 122.299 119.600 0.009 0.000 2.333 257 M HA 0.255 4.735 4.480 0.001 0.000 0.257 257 M C 0.473 176.675 176.300 -0.163 0.000 1.078 257 M CA 0.246 55.567 55.300 0.034 0.000 1.005 257 M CB 0.010 32.762 32.600 0.252 0.000 1.444 257 M HN 0.357 nan 8.290 nan 0.000 0.496 258 T N -0.101 114.248 114.554 -0.342 0.000 2.907 258 T HA 0.599 4.949 4.350 0.001 0.000 0.284 258 T C -2.529 172.044 174.700 -0.212 0.000 1.004 258 T CA -1.562 60.240 62.100 -0.498 0.000 1.063 258 T CB 0.883 69.404 68.868 -0.578 0.000 0.992 258 T HN -0.023 nan 8.240 nan 0.000 0.483 259 P HA 0.205 nan 4.420 nan 0.000 0.268 259 P C 0.059 177.304 177.300 -0.092 0.000 1.204 259 P CA -0.454 62.573 63.100 -0.122 0.000 0.768 259 P CB 0.195 31.900 31.700 0.009 0.000 0.842 260 F N 0.272 120.237 119.950 0.025 0.000 2.293 260 F HA -0.067 4.460 4.527 0.001 0.000 0.300 260 F C 1.394 177.043 175.800 -0.251 0.000 1.086 260 F CA 1.220 59.141 58.000 -0.131 0.000 1.375 260 F CB -0.798 38.068 39.000 -0.224 0.000 1.045 260 F HN 0.396 nan 8.300 nan 0.000 0.516 261 Y N -0.164 120.275 120.300 0.233 0.000 2.583 261 Y HA 0.259 4.809 4.550 0.001 0.000 0.294 261 Y C 0.241 176.166 175.900 0.042 0.000 1.170 261 Y CA -0.366 57.822 58.100 0.146 0.000 1.265 261 Y CB -0.557 38.007 38.460 0.172 0.000 1.119 261 Y HN 0.023 nan 8.280 nan 0.000 0.522 262 E N -0.748 119.506 120.200 0.091 0.000 2.433 262 E HA 0.285 4.636 4.350 0.001 0.000 0.273 262 E C -0.103 176.448 176.600 -0.080 0.000 0.950 262 E CA -0.741 55.656 56.400 -0.006 0.000 0.796 262 E CB 1.337 31.040 29.700 0.004 0.000 1.330 262 E HN -0.021 nan 8.360 nan 0.000 0.455 263 Q N -0.044 119.667 119.800 -0.149 0.000 2.247 263 Q HA 0.188 4.529 4.340 0.001 0.000 0.204 263 Q C 0.552 176.493 176.000 -0.098 0.000 0.872 263 Q CA -0.060 55.637 55.803 -0.177 0.000 0.951 263 Q CB 1.035 29.570 28.738 -0.338 0.000 1.099 263 Q HN 0.651 nan 8.270 nan 0.000 0.501 264 G N 0.000 108.758 108.800 -0.071 0.000 5.446 264 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 264 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 264 G CA 0.000 45.072 45.100 -0.046 0.000 0.502 264 G HN 0.000 nan 8.290 nan 0.000 0.925