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 2qt0_1_A DATA FIRST_RESID -1 DATA SEQUENCE RGSKTFIIGI SGVTNSGKTT LAKNLQKHLP NCSVISQDDF FKPESEIETD DATA SEQUENCE KNGFLQYDVL EALNXEKXXS AISCWXESAR HSVXXXXXXX XXXIPILIIE DATA SEQUENCE GFLLFNYKPL DTIWNRSYFL TIPYEECKRR RSTRVYQPPD SPGYFDGHVW DATA SEQUENCE PXYLKYRQEX QDITWEVVYL DGTKSEEDLF LQVYEDLIQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 R HA 0.000 nan 4.340 nan 0.000 0.208 -1 R C 0.000 176.242 176.300 -0.097 0.000 0.893 -1 R CA 0.000 56.059 56.100 -0.068 0.000 0.921 -1 R CB 0.000 30.263 30.300 -0.061 0.000 0.687 0 G N 0.671 109.422 108.800 -0.081 0.000 2.241 0 G HA2 -0.316 3.665 3.960 0.035 0.000 0.244 0 G HA3 -0.316 3.665 3.960 0.035 0.000 0.244 0 G C -0.197 174.645 174.900 -0.097 0.000 0.998 0 G CA 0.456 45.497 45.100 -0.098 0.000 0.621 0 G HN 1.174 nan 8.290 nan 0.000 0.519 1 S N -1.731 113.917 115.700 -0.087 0.000 2.588 1 S HA 0.824 5.315 4.470 0.035 0.000 0.269 1 S C -0.391 174.195 174.600 -0.024 0.000 1.157 1 S CA 0.772 58.937 58.200 -0.059 0.000 0.824 1 S CB 1.346 64.499 63.200 -0.080 0.000 1.126 1 S HN 1.727 nan 8.310 nan 0.000 0.464 2 K N 0.464 120.871 120.400 0.011 0.000 2.237 2 K HA 0.733 5.074 4.320 0.035 0.000 0.270 2 K C 0.491 177.148 176.600 0.095 0.000 1.015 2 K CA 0.053 56.372 56.287 0.053 0.000 0.949 2 K CB -0.047 32.494 32.500 0.069 0.000 0.976 2 K HN 1.441 nan 8.250 nan 0.000 0.472 3 T N -2.300 112.343 114.554 0.148 0.000 2.907 3 T HA 0.764 5.135 4.350 0.035 0.000 0.290 3 T C -1.074 173.817 174.700 0.318 0.000 1.066 3 T CA -0.667 61.598 62.100 0.276 0.000 1.012 3 T CB 1.231 70.308 68.868 0.348 0.000 1.184 3 T HN 0.587 nan 8.240 nan 0.000 0.522 4 F N 0.991 121.062 119.950 0.201 0.000 2.553 4 F HA 0.660 5.208 4.527 0.035 0.000 0.335 4 F C -1.293 174.567 175.800 0.099 0.000 1.148 4 F CA -1.198 56.879 58.000 0.127 0.000 0.963 4 F CB 1.029 40.092 39.000 0.106 0.000 1.217 4 F HN 0.550 nan 8.300 nan 0.000 0.441 5 I N 7.428 127.897 120.570 -0.169 0.000 2.362 5 I HA 0.407 4.598 4.170 0.035 0.000 0.289 5 I C -0.723 175.410 176.117 0.026 0.000 0.994 5 I CA -0.676 60.586 61.300 -0.062 0.000 1.158 5 I CB 1.684 39.626 38.000 -0.096 0.000 1.315 5 I HN 0.420 nan 8.210 nan 0.000 0.451 6 I N 5.178 125.870 120.570 0.204 0.000 2.378 6 I HA 0.447 4.638 4.170 0.035 0.000 0.291 6 I C 0.587 176.911 176.117 0.346 0.000 0.992 6 I CA -0.297 61.182 61.300 0.298 0.000 1.154 6 I CB 1.842 40.060 38.000 0.363 0.000 1.315 6 I HN 0.584 nan 8.210 nan 0.000 0.448 7 G N 6.986 115.899 108.800 0.189 0.000 2.343 7 G HA2 0.743 4.724 3.960 0.035 0.000 0.319 7 G HA3 0.743 4.724 3.960 0.035 0.000 0.319 7 G C -0.685 174.250 174.900 0.058 0.000 1.126 7 G CA -0.362 44.614 45.100 -0.206 0.000 0.889 7 G HN 0.510 nan 8.290 nan 0.000 0.457 8 I N 1.989 122.576 120.570 0.029 0.000 2.439 8 I HA 0.337 4.528 4.170 0.035 0.000 0.283 8 I C 0.122 176.185 176.117 -0.090 0.000 1.023 8 I CA -0.336 61.013 61.300 0.083 0.000 1.100 8 I CB 1.857 39.914 38.000 0.094 0.000 1.238 8 I HN 0.500 nan 8.210 nan 0.000 0.445 9 S N 3.710 119.314 115.700 -0.161 0.000 2.823 9 S HA 1.023 5.514 4.470 0.035 0.000 0.316 9 S C -0.367 173.925 174.600 -0.514 0.000 1.116 9 S CA -0.070 57.950 58.200 -0.299 0.000 0.911 9 S CB 2.120 65.035 63.200 -0.475 0.000 1.276 9 S HN 0.954 nan 8.310 nan 0.000 0.565 10 G N -0.381 107.987 108.800 -0.719 0.000 2.361 10 G HA2 0.273 4.255 3.960 0.035 0.000 0.305 10 G HA3 0.273 4.255 3.960 0.035 0.000 0.305 10 G C -1.070 173.699 174.900 -0.218 0.000 1.367 10 G CA -0.176 44.328 45.100 -0.993 0.000 0.951 10 G HN 1.032 nan 8.290 nan 0.000 0.615 11 V N 0.185 120.017 119.914 -0.137 0.000 2.963 11 V HA 0.533 4.674 4.120 0.035 0.000 0.306 11 V C 1.607 177.663 176.094 -0.063 0.000 1.077 11 V CA 0.995 63.139 62.300 -0.259 0.000 1.124 11 V CB 1.410 32.786 31.823 -0.746 0.000 0.987 11 V HN 1.626 nan 8.190 nan 0.000 0.487 12 T N 5.401 119.954 114.554 -0.000 0.000 2.939 12 T HA -0.051 4.320 4.350 0.035 0.000 0.312 12 T C 0.980 175.720 174.700 0.066 0.000 1.064 12 T CA 1.177 63.299 62.100 0.037 0.000 1.136 12 T CB -0.508 68.374 68.868 0.023 0.000 1.035 12 T HN 1.066 nan 8.240 nan 0.000 0.538 13 N N 1.546 120.287 118.700 0.067 0.000 2.741 13 N HA -0.207 4.554 4.740 0.035 0.000 0.251 13 N C 0.990 176.521 175.510 0.036 0.000 1.112 13 N CA 1.109 54.193 53.050 0.056 0.000 0.750 13 N CB -1.500 37.030 38.487 0.071 0.000 1.119 13 N HN 0.839 nan 8.380 nan 0.000 0.561 14 S N -1.192 114.522 115.700 0.024 0.000 2.607 14 S HA 0.300 4.791 4.470 0.035 0.000 0.224 14 S C 1.478 176.089 174.600 0.018 0.000 0.969 14 S CA 0.915 59.127 58.200 0.021 0.000 0.927 14 S CB 0.604 63.801 63.200 -0.004 0.000 0.772 14 S HN 0.838 nan 8.310 nan 0.000 0.533 15 G N 1.363 110.172 108.800 0.014 0.000 2.131 15 G HA2 -0.227 3.754 3.960 0.035 0.000 0.201 15 G HA3 -0.227 3.754 3.960 0.035 0.000 0.201 15 G C 0.601 175.511 174.900 0.017 0.000 1.000 15 G CA 0.177 45.287 45.100 0.016 0.000 0.680 15 G HN 0.489 nan 8.290 nan 0.000 0.514 16 K N -0.364 120.043 120.400 0.011 0.000 2.026 16 K HA -0.056 4.285 4.320 0.035 0.000 0.208 16 K C 2.571 179.189 176.600 0.031 0.000 1.048 16 K CA 1.914 58.210 56.287 0.014 0.000 0.929 16 K CB -0.274 32.230 32.500 0.008 0.000 0.713 16 K HN 0.329 nan 8.250 nan 0.000 0.439 17 T N 0.630 115.203 114.554 0.032 0.000 2.737 17 T HA -0.100 4.272 4.350 0.035 0.000 0.265 17 T C 1.947 176.666 174.700 0.033 0.000 1.038 17 T CA 1.666 63.787 62.100 0.036 0.000 1.144 17 T CB -0.347 68.538 68.868 0.030 0.000 0.866 17 T HN 0.262 nan 8.240 nan 0.000 0.434 18 T N 2.663 117.232 114.554 0.025 0.000 2.684 18 T HA -0.092 4.279 4.350 0.035 0.000 0.267 18 T C 1.887 176.617 174.700 0.050 0.000 1.036 18 T CA 1.069 63.184 62.100 0.025 0.000 1.148 18 T CB -0.494 68.383 68.868 0.015 0.000 0.863 18 T HN 0.125 nan 8.240 nan 0.000 0.436 19 L N 1.466 122.724 121.223 0.058 0.000 2.027 19 L HA 0.118 4.479 4.340 0.035 0.000 0.206 19 L C 2.627 179.562 176.870 0.109 0.000 1.074 19 L CA 1.957 56.850 54.840 0.088 0.000 0.745 19 L CB -1.201 40.888 42.059 0.049 0.000 0.898 19 L HN 0.216 nan 8.230 nan 0.000 0.433 20 A N -0.675 122.193 122.820 0.081 0.000 1.883 20 A HA -0.239 4.102 4.320 0.035 0.000 0.217 20 A C 2.453 180.095 177.584 0.098 0.000 1.186 20 A CA 2.228 54.319 52.037 0.090 0.000 0.624 20 A CB -0.772 18.272 19.000 0.073 0.000 0.822 20 A HN 0.380 nan 8.150 nan 0.000 0.444 21 K N -0.209 120.236 120.400 0.074 0.000 2.057 21 K HA -0.073 4.268 4.320 0.035 0.000 0.206 21 K C 2.010 178.646 176.600 0.060 0.000 1.050 21 K CA 1.313 57.632 56.287 0.053 0.000 0.935 21 K CB -0.826 31.690 32.500 0.027 0.000 0.715 21 K HN 0.690 nan 8.250 nan 0.000 0.439 22 N N 0.677 119.431 118.700 0.090 0.000 2.142 22 N HA 0.014 4.775 4.740 0.035 0.000 0.186 22 N C 1.772 177.457 175.510 0.292 0.000 1.023 22 N CA 1.217 54.327 53.050 0.100 0.000 0.852 22 N CB -0.308 38.226 38.487 0.079 0.000 0.998 22 N HN 0.204 nan 8.380 nan 0.000 0.424 23 L N 1.024 122.480 121.223 0.389 0.000 2.017 23 L HA -0.168 4.193 4.340 0.035 0.000 0.208 23 L C 2.596 179.655 176.870 0.314 0.000 1.073 23 L CA 1.181 56.301 54.840 0.468 0.000 0.745 23 L CB -0.485 41.739 42.059 0.274 0.000 0.894 23 L HN 0.240 nan 8.230 nan 0.000 0.432 24 Q N 0.598 120.505 119.800 0.178 0.000 2.135 24 Q HA -0.260 4.101 4.340 0.035 0.000 0.204 24 Q C 2.112 178.137 176.000 0.041 0.000 0.981 24 Q CA 1.664 57.532 55.803 0.109 0.000 0.856 24 Q CB 0.067 28.850 28.738 0.075 0.000 0.902 24 Q HN 0.427 nan 8.270 nan 0.000 0.425 25 K N -0.906 119.464 120.400 -0.050 0.000 2.211 25 K HA -0.172 4.169 4.320 0.035 0.000 0.204 25 K C 0.968 177.290 176.600 -0.463 0.000 1.047 25 K CA 1.483 57.589 56.287 -0.302 0.000 0.935 25 K CB -0.023 32.182 32.500 -0.492 0.000 0.728 25 K HN 0.445 nan 8.250 nan 0.000 0.452 26 H N -1.271 117.868 119.070 0.115 0.000 2.784 26 H HA 0.276 4.853 4.556 0.035 0.000 0.273 26 H C -0.532 174.945 175.328 0.248 0.000 1.112 26 H CA -0.302 55.840 56.048 0.157 0.000 1.162 26 H CB 0.559 30.417 29.762 0.161 0.000 1.586 26 H HN -0.101 nan 8.280 nan 0.000 0.548 27 L N 2.476 123.860 121.223 0.269 0.000 2.334 27 L HA 0.441 4.802 4.340 0.035 0.000 0.276 27 L C -2.201 174.754 176.870 0.142 0.000 1.014 27 L CA -2.233 52.739 54.840 0.220 0.000 0.815 27 L CB 1.848 44.027 42.059 0.200 0.000 1.268 27 L HN -0.006 nan 8.230 nan 0.000 0.428 28 P HA 0.103 nan 4.420 nan 0.000 0.277 28 P C -0.398 176.970 177.300 0.113 0.000 1.240 28 P CA -0.284 62.875 63.100 0.099 0.000 0.798 28 P CB 0.716 32.466 31.700 0.084 0.000 0.979 29 N N -0.404 118.364 118.700 0.114 0.000 2.705 29 N HA -0.183 4.578 4.740 0.035 0.000 0.255 29 N C -1.204 174.429 175.510 0.205 0.000 1.008 29 N CA 0.364 53.503 53.050 0.147 0.000 0.742 29 N CB -1.631 36.937 38.487 0.134 0.000 0.906 29 N HN 0.529 nan 8.380 nan 0.000 0.541 30 C N 1.045 120.452 119.300 0.177 0.000 2.319 30 C HA 0.726 5.207 4.460 0.035 0.000 0.323 30 C C 0.398 175.481 174.990 0.155 0.000 1.277 30 C CA -0.387 58.734 59.018 0.171 0.000 1.517 30 C CB 0.305 28.128 27.740 0.138 0.000 2.206 30 C HN 0.491 nan 8.230 nan 0.000 0.486 31 S N 3.115 118.901 115.700 0.143 0.000 2.651 31 S HA 0.782 5.273 4.470 0.035 0.000 0.291 31 S C -0.769 173.815 174.600 -0.027 0.000 1.141 31 S CA -0.531 57.717 58.200 0.079 0.000 1.027 31 S CB 1.729 65.010 63.200 0.135 0.000 1.043 31 S HN 0.690 nan 8.310 nan 0.000 0.530 32 V N 2.853 122.775 119.914 0.013 0.000 2.531 32 V HA 0.482 4.623 4.120 0.035 0.000 0.301 32 V C -0.787 175.334 176.094 0.044 0.000 1.034 32 V CA -0.485 61.825 62.300 0.017 0.000 0.865 32 V CB 1.427 33.280 31.823 0.050 0.000 0.995 32 V HN 0.751 nan 8.190 nan 0.000 0.424 33 I N 3.241 123.836 120.570 0.042 0.000 2.362 33 I HA 0.420 4.611 4.170 0.035 0.000 0.289 33 I C 0.107 176.317 176.117 0.156 0.000 0.994 33 I CA -0.055 61.321 61.300 0.126 0.000 1.158 33 I CB 1.916 39.970 38.000 0.091 0.000 1.315 33 I HN 0.508 nan 8.210 nan 0.000 0.451 34 S N 4.927 120.757 115.700 0.216 0.000 2.429 34 S HA 0.158 4.649 4.470 0.035 0.000 0.302 34 S C 0.769 175.550 174.600 0.301 0.000 1.115 34 S CA -0.509 57.805 58.200 0.190 0.000 1.095 34 S CB 1.653 64.929 63.200 0.126 0.000 0.987 34 S HN 0.672 nan 8.310 nan 0.000 0.474 35 Q N 2.158 122.096 119.800 0.230 0.000 2.234 35 Q HA -0.198 4.163 4.340 0.035 0.000 0.206 35 Q C 0.457 176.592 176.000 0.226 0.000 0.980 35 Q CA 1.576 57.519 55.803 0.233 0.000 0.869 35 Q CB 0.011 28.817 28.738 0.114 0.000 0.912 35 Q HN 0.641 nan 8.270 nan 0.000 0.436 36 D N 0.625 121.155 120.400 0.216 0.000 2.265 36 D HA -0.153 4.508 4.640 0.035 0.000 0.208 36 D C 0.750 177.186 176.300 0.226 0.000 0.977 36 D CA 1.028 55.194 54.000 0.277 0.000 0.871 36 D CB -0.184 40.727 40.800 0.185 0.000 0.925 36 D HN 0.334 nan 8.370 nan 0.000 0.485 37 D N -1.051 119.376 120.400 0.045 0.000 2.355 37 D HA -0.005 4.657 4.640 0.035 0.000 0.218 37 D C 0.596 176.579 176.300 -0.528 0.000 1.004 37 D CA 0.251 54.071 54.000 -0.300 0.000 0.880 37 D CB -0.032 40.388 40.800 -0.634 0.000 0.911 37 D HN 0.288 nan 8.370 nan 0.000 0.528 38 F N -0.773 119.200 119.950 0.039 0.000 2.735 38 F HA 0.254 4.792 4.527 0.018 0.000 0.308 38 F C 0.235 176.013 175.800 -0.036 0.000 1.112 38 F CA -0.762 57.229 58.000 -0.015 0.000 1.235 38 F CB -0.010 38.943 39.000 -0.077 0.000 1.027 38 F HN -0.288 nan 8.300 nan 0.000 0.528 39 F N 1.851 121.911 119.950 0.184 0.000 2.563 39 F HA 0.144 4.691 4.527 0.034 0.000 0.363 39 F C 1.165 177.052 175.800 0.145 0.000 1.123 39 F CA -0.261 57.852 58.000 0.188 0.000 1.307 39 F CB 0.427 39.559 39.000 0.220 0.000 1.115 39 F HN -0.137 nan 8.300 nan 0.000 0.592 40 K N 4.399 124.997 120.400 0.330 0.000 2.276 40 K HA 0.162 4.504 4.320 0.035 0.000 0.259 40 K C -2.193 174.533 176.600 0.211 0.000 1.001 40 K CA -1.360 55.047 56.287 0.199 0.000 0.927 40 K CB -0.140 32.431 32.500 0.120 0.000 0.969 40 K HN 0.319 nan 8.250 nan 0.000 0.490 41 P HA -0.038 nan 4.420 nan 0.000 0.274 41 P C 0.068 177.432 177.300 0.106 0.000 1.231 41 P CA 0.030 63.202 63.100 0.121 0.000 0.790 41 P CB 0.852 32.599 31.700 0.078 0.000 0.951 42 E N 1.472 121.749 120.200 0.129 0.000 2.130 42 E HA -0.218 4.153 4.350 0.035 0.000 0.196 42 E C 1.632 178.253 176.600 0.036 0.000 0.998 42 E CA 1.959 58.430 56.400 0.118 0.000 0.806 42 E CB -0.229 29.552 29.700 0.134 0.000 0.738 42 E HN 0.513 nan 8.360 nan 0.000 0.459 43 S N -0.121 115.601 115.700 0.036 0.000 2.465 43 S HA -0.177 4.314 4.470 0.035 0.000 0.241 43 S C 1.368 175.972 174.600 0.008 0.000 1.000 43 S CA 1.373 59.585 58.200 0.020 0.000 0.964 43 S CB -0.151 63.063 63.200 0.023 0.000 0.763 43 S HN 0.348 nan 8.310 nan 0.000 0.512 44 E N -0.098 120.105 120.200 0.004 0.000 2.526 44 E HA 0.283 4.654 4.350 0.035 0.000 0.208 44 E C -0.422 176.156 176.600 -0.037 0.000 0.997 44 E CA -0.335 56.063 56.400 -0.003 0.000 0.961 44 E CB 0.394 30.105 29.700 0.018 0.000 1.030 44 E HN 0.421 nan 8.360 nan 0.000 0.483 45 I N 2.391 122.908 120.570 -0.089 0.000 2.428 45 I HA 0.092 4.283 4.170 0.035 0.000 0.289 45 I C 0.902 176.955 176.117 -0.106 0.000 1.019 45 I CA -0.212 60.980 61.300 -0.180 0.000 1.351 45 I CB 0.669 38.394 38.000 -0.460 0.000 1.412 45 I HN -0.027 nan 8.210 nan 0.000 0.513 46 E N 3.122 123.273 120.200 -0.081 0.000 2.345 46 E HA 0.256 4.627 4.350 0.035 0.000 0.259 46 E C 0.017 176.603 176.600 -0.024 0.000 1.117 46 E CA -0.165 56.216 56.400 -0.032 0.000 0.913 46 E CB 1.256 30.953 29.700 -0.004 0.000 1.057 46 E HN 0.584 nan 8.360 nan 0.000 0.432 47 T N 0.099 114.655 114.554 0.004 0.000 2.863 47 T HA 0.276 4.648 4.350 0.035 0.000 0.285 47 T C -0.568 174.157 174.700 0.043 0.000 1.009 47 T CA -0.918 61.198 62.100 0.028 0.000 0.989 47 T CB 1.144 70.024 68.868 0.020 0.000 1.004 47 T HN 0.426 nan 8.240 nan 0.000 0.455 48 D N 2.639 123.085 120.400 0.077 0.000 2.511 48 D HA 0.283 4.944 4.640 0.035 0.000 0.276 48 D C 1.355 177.686 176.300 0.052 0.000 1.220 48 D CA -0.582 53.471 54.000 0.089 0.000 1.077 48 D CB 0.403 41.301 40.800 0.164 0.000 1.126 48 D HN 0.379 nan 8.370 nan 0.000 0.583 49 K N -0.685 119.749 120.400 0.056 0.000 2.113 49 K HA -0.134 4.207 4.320 0.035 0.000 0.208 49 K C 1.435 178.026 176.600 -0.014 0.000 1.047 49 K CA 1.793 58.096 56.287 0.026 0.000 0.928 49 K CB -1.066 31.458 32.500 0.039 0.000 0.716 49 K HN 0.551 nan 8.250 nan 0.000 0.446 50 N N -0.798 117.884 118.700 -0.029 0.000 2.313 50 N HA 0.190 4.951 4.740 0.035 0.000 0.207 50 N C 0.767 176.038 175.510 -0.398 0.000 1.141 50 N CA 0.645 53.584 53.050 -0.185 0.000 0.830 50 N CB 0.762 39.148 38.487 -0.167 0.000 1.008 50 N HN 0.426 nan 8.380 nan 0.000 0.481 51 G N -0.184 108.492 108.800 -0.206 0.000 2.153 51 G HA2 -0.295 3.686 3.960 0.035 0.000 0.252 51 G HA3 -0.295 3.686 3.960 0.035 0.000 0.252 51 G C -0.312 174.506 174.900 -0.136 0.000 0.994 51 G CA -0.260 44.736 45.100 -0.173 0.000 0.698 51 G HN 0.238 nan 8.290 nan 0.000 0.521 52 F N 0.524 120.525 119.950 0.084 0.000 2.420 52 F HA 0.547 5.094 4.527 0.034 0.000 0.352 52 F C 1.303 177.134 175.800 0.052 0.000 1.108 52 F CA -1.163 56.916 58.000 0.132 0.000 1.162 52 F CB 0.841 39.913 39.000 0.119 0.000 1.118 52 F HN -0.017 nan 8.300 nan 0.000 0.510 53 L N 4.391 125.798 121.223 0.307 0.000 2.499 53 L HA 0.039 4.400 4.340 0.035 0.000 0.273 53 L C 0.503 177.356 176.870 -0.028 0.000 1.195 53 L CA -0.187 54.727 54.840 0.125 0.000 0.882 53 L CB 0.267 42.429 42.059 0.171 0.000 1.133 53 L HN 0.446 nan 8.230 nan 0.000 0.483 54 Q N 3.794 123.525 119.800 -0.115 0.000 2.835 54 Q HA 0.070 4.431 4.340 0.035 0.000 0.235 54 Q C -0.178 175.846 176.000 0.039 0.000 1.313 54 Q CA 0.140 55.896 55.803 -0.077 0.000 1.053 54 Q CB 0.251 29.018 28.738 0.048 0.000 1.443 54 Q HN 0.537 nan 8.270 nan 0.000 0.576 55 Y N -0.251 120.191 120.300 0.237 0.000 2.503 55 Y HA 0.017 4.588 4.550 0.035 0.000 0.278 55 Y C 0.473 176.709 175.900 0.560 0.000 1.111 55 Y CA 0.326 58.636 58.100 0.350 0.000 1.270 55 Y CB 0.927 39.483 38.460 0.160 0.000 1.063 55 Y HN 0.332 nan 8.280 nan 0.000 0.548 56 D N 0.113 120.985 120.400 0.788 0.000 2.895 56 D HA 0.215 4.876 4.640 0.035 0.000 0.258 56 D C -0.770 175.686 176.300 0.260 0.000 1.311 56 D CA 0.227 54.587 54.000 0.600 0.000 0.843 56 D CB 0.194 41.164 40.800 0.284 0.000 1.055 56 D HN -0.004 nan 8.370 nan 0.000 0.486 57 V N -3.143 116.917 119.914 0.244 0.000 3.114 57 V HA 0.358 4.499 4.120 0.035 0.000 0.308 57 V C 1.066 177.169 176.094 0.016 0.000 1.168 57 V CA -1.016 61.315 62.300 0.052 0.000 1.015 57 V CB 1.696 33.577 31.823 0.096 0.000 1.050 57 V HN -0.067 nan 8.190 nan 0.000 0.433 58 L N -0.131 121.051 121.223 -0.068 0.000 2.261 58 L HA -0.085 4.276 4.340 0.035 0.000 0.216 58 L C 2.288 179.140 176.870 -0.029 0.000 1.114 58 L CA 1.508 56.294 54.840 -0.090 0.000 0.777 58 L CB -0.326 41.691 42.059 -0.070 0.000 0.910 58 L HN 0.863 nan 8.230 nan 0.000 0.440 59 E N 0.084 120.296 120.200 0.020 0.000 2.338 59 E HA -0.118 4.253 4.350 0.035 0.000 0.197 59 E C 2.051 178.676 176.600 0.042 0.000 1.007 59 E CA 0.868 57.287 56.400 0.031 0.000 0.849 59 E CB -0.129 29.594 29.700 0.039 0.000 0.774 59 E HN 0.431 nan 8.360 nan 0.000 0.506 60 A N -0.029 122.842 122.820 0.085 0.000 2.206 60 A HA 0.136 4.477 4.320 0.035 0.000 0.211 60 A C 0.501 178.180 177.584 0.159 0.000 1.158 60 A CA 0.345 52.472 52.037 0.149 0.000 0.761 60 A CB -0.008 19.195 19.000 0.340 0.000 0.801 60 A HN 0.115 nan 8.150 nan 0.000 0.473 61 L N -0.490 120.743 121.223 0.016 0.000 2.354 61 L HA 0.382 4.743 4.340 0.035 0.000 0.269 61 L C 0.160 177.014 176.870 -0.027 0.000 1.005 61 L CA -0.907 53.887 54.840 -0.077 0.000 0.819 61 L CB 1.472 43.387 42.059 -0.240 0.000 1.311 61 L HN 0.148 nan 8.230 nan 0.000 0.423 69 A N 1.983 124.815 122.820 0.021 0.000 1.902 69 A HA 0.132 4.473 4.320 0.035 0.000 0.217 69 A C 1.825 179.471 177.584 0.104 0.000 1.181 69 A CA 1.687 53.778 52.037 0.090 0.000 0.623 69 A CB -0.851 18.233 19.000 0.141 0.000 0.818 69 A HN 0.613 nan 8.150 nan 0.000 0.443 70 I N -0.197 120.388 120.570 0.025 0.000 2.179 70 I HA -0.222 3.969 4.170 0.035 0.000 0.242 70 I C 2.677 178.870 176.117 0.126 0.000 1.088 70 I CA 1.459 62.793 61.300 0.056 0.000 1.357 70 I CB -0.282 37.691 38.000 -0.045 0.000 1.051 70 I HN 0.220 nan 8.210 nan 0.000 0.409 71 S N -0.134 115.606 115.700 0.066 0.000 2.368 71 S HA -0.204 4.287 4.470 0.035 0.000 0.225 71 S C 2.167 176.819 174.600 0.086 0.000 1.030 71 S CA 1.382 59.619 58.200 0.062 0.000 0.999 71 S CB -0.533 62.682 63.200 0.026 0.000 0.844 71 S HN 0.488 nan 8.310 nan 0.000 0.459 72 C N 0.078 119.438 119.300 0.099 0.000 2.429 72 C HA -0.009 4.472 4.460 0.035 0.000 0.277 72 C C 1.614 176.674 174.990 0.116 0.000 1.262 72 C CA -0.656 58.419 59.018 0.095 0.000 1.733 72 C CB -1.036 26.763 27.740 0.099 0.000 2.010 72 C HN 0.745 nan 8.230 nan 0.000 0.483 76 S N 0.313 115.943 115.700 -0.116 0.000 2.548 76 S HA 0.354 4.845 4.470 0.035 0.000 0.215 76 S C 1.909 176.360 174.600 -0.248 0.000 0.976 76 S CA 0.483 58.660 58.200 -0.038 0.000 0.908 76 S CB 0.802 64.006 63.200 0.007 0.000 0.781 76 S HN 0.410 nan 8.310 nan 0.000 0.519 77 A N 4.040 126.531 122.820 -0.547 0.000 1.892 77 A HA -0.218 4.123 4.320 0.035 0.000 0.218 77 A C 2.369 179.724 177.584 -0.383 0.000 1.188 77 A CA 1.850 53.485 52.037 -0.669 0.000 0.631 77 A CB -0.915 17.506 19.000 -0.965 0.000 0.822 77 A HN 0.805 nan 8.150 nan 0.000 0.447 78 R N -0.999 119.261 120.500 -0.399 0.000 2.193 78 R HA -0.168 4.193 4.340 0.035 0.000 0.229 78 R C 1.593 177.691 176.300 -0.336 0.000 1.110 78 R CA 1.900 57.783 56.100 -0.361 0.000 0.988 78 R CB -0.880 29.175 30.300 -0.409 0.000 0.871 78 R HN 0.699 nan 8.270 nan 0.000 0.458 79 H N 0.671 119.675 119.070 -0.111 0.000 2.529 79 H HA 0.034 4.610 4.556 0.034 0.000 0.277 79 H C 1.906 177.198 175.328 -0.060 0.000 0.999 79 H CA 1.196 57.199 56.048 -0.075 0.000 1.256 79 H CB 0.381 30.099 29.762 -0.073 0.000 1.402 79 H HN 0.461 nan 8.280 nan 0.000 0.566 80 S N -0.176 115.524 115.700 -0.001 0.000 2.593 80 S HA 0.084 4.575 4.470 0.035 0.000 0.217 80 S C 0.780 175.384 174.600 0.005 0.000 0.966 80 S CA -0.321 57.882 58.200 0.005 0.000 0.914 80 S CB -0.081 63.111 63.200 -0.014 0.000 0.776 80 S HN -0.016 nan 8.310 nan 0.000 0.523 93 P HA 0.238 nan 4.420 nan 0.000 0.262 93 P C -0.836 176.768 177.300 0.506 0.000 1.182 93 P CA 0.347 63.637 63.100 0.317 0.000 0.761 93 P CB 0.439 32.251 31.700 0.186 0.000 0.795 94 I N 3.456 124.299 120.570 0.454 0.000 2.404 94 I HA 0.366 4.557 4.170 0.035 0.000 0.293 94 I C -0.312 175.855 176.117 0.083 0.000 0.992 94 I CA -0.895 60.596 61.300 0.319 0.000 1.149 94 I CB 1.510 39.643 38.000 0.222 0.000 1.315 94 I HN 0.140 nan 8.210 nan 0.000 0.446 95 L N 8.066 129.113 121.223 -0.293 0.000 2.349 95 L HA 0.597 4.958 4.340 0.035 0.000 0.278 95 L C -0.897 175.843 176.870 -0.216 0.000 0.996 95 L CA -0.192 54.239 54.840 -0.682 0.000 0.825 95 L CB 1.293 42.429 42.059 -1.539 0.000 1.243 95 L HN 0.395 nan 8.230 nan 0.000 0.412 96 I N 6.402 126.910 120.570 -0.104 0.000 2.339 96 I HA 0.390 4.581 4.170 0.035 0.000 0.290 96 I C -0.462 175.675 176.117 0.034 0.000 0.994 96 I CA -0.366 60.958 61.300 0.040 0.000 1.191 96 I CB 1.277 39.327 38.000 0.084 0.000 1.343 96 I HN 0.485 nan 8.210 nan 0.000 0.458 97 I N 6.590 127.236 120.570 0.127 0.000 2.339 97 I HA 0.277 4.468 4.170 0.035 0.000 0.290 97 I C -0.402 175.796 176.117 0.136 0.000 0.994 97 I CA -0.453 60.938 61.300 0.151 0.000 1.191 97 I CB 1.480 39.647 38.000 0.278 0.000 1.343 97 I HN 0.608 nan 8.210 nan 0.000 0.458 98 E N 5.220 125.475 120.200 0.093 0.000 2.272 98 E HA 0.899 5.270 4.350 0.035 0.000 0.269 98 E C -0.678 175.958 176.600 0.060 0.000 0.877 98 E CA -0.844 55.589 56.400 0.055 0.000 0.755 98 E CB 2.255 31.992 29.700 0.061 0.000 1.192 98 E HN 0.726 nan 8.360 nan 0.000 0.422 99 G N 1.467 110.284 108.800 0.029 0.000 2.442 99 G HA2 0.243 4.224 3.960 0.035 0.000 0.296 99 G HA3 0.243 4.224 3.960 0.035 0.000 0.296 99 G C -0.397 174.563 174.900 0.101 0.000 1.564 99 G CA -0.550 44.608 45.100 0.097 0.000 0.828 99 G HN 0.772 nan 8.290 nan 0.000 0.571 100 F N -0.483 119.410 119.950 -0.094 0.000 2.604 100 F HA 0.496 5.042 4.527 0.031 0.000 0.298 100 F C 0.275 175.868 175.800 -0.345 0.000 1.131 100 F CA 0.053 57.976 58.000 -0.128 0.000 1.457 100 F CB 0.190 39.158 39.000 -0.054 0.000 1.095 100 F HN 0.078 nan 8.300 nan 0.000 0.574 101 L N 2.097 122.895 121.223 -0.708 0.000 2.480 101 L HA 0.317 4.678 4.340 0.035 0.000 0.253 101 L C -0.061 176.600 176.870 -0.348 0.000 1.324 101 L CA -0.183 54.089 54.840 -0.946 0.000 0.916 101 L CB 1.481 42.869 42.059 -1.117 0.000 1.160 101 L HN 0.286 nan 8.230 nan 0.000 0.503 102 L N -0.069 121.066 121.223 -0.146 0.000 2.600 102 L HA 0.212 4.573 4.340 0.035 0.000 0.213 102 L C 1.197 178.278 176.870 0.351 0.000 1.045 102 L CA 0.383 55.221 54.840 -0.003 0.000 0.863 102 L CB 0.173 42.022 42.059 -0.350 0.000 1.189 102 L HN 0.375 nan 8.230 nan 0.000 0.484 103 F N 1.218 121.485 119.950 0.528 0.000 2.797 103 F HA 0.045 4.594 4.527 0.037 0.000 0.302 103 F C 1.691 177.745 175.800 0.424 0.000 1.130 103 F CA -0.140 58.154 58.000 0.490 0.000 1.387 103 F CB -0.697 38.455 39.000 0.254 0.000 1.107 103 F HN 0.291 nan 8.300 nan 0.000 0.577 104 N N -1.189 117.870 118.700 0.598 0.000 2.203 104 N HA -0.061 4.700 4.740 0.035 0.000 0.207 104 N C -0.513 175.216 175.510 0.365 0.000 1.130 104 N CA -0.102 53.194 53.050 0.409 0.000 0.861 104 N CB -0.451 38.274 38.487 0.396 0.000 1.005 104 N HN 0.215 nan 8.380 nan 0.000 0.507 105 Y N 1.810 122.262 120.300 0.253 0.000 2.491 105 Y HA 0.450 5.019 4.550 0.033 0.000 0.334 105 Y C 1.387 177.385 175.900 0.162 0.000 0.969 105 Y CA -0.612 57.580 58.100 0.153 0.000 1.241 105 Y CB 0.728 39.249 38.460 0.101 0.000 1.105 105 Y HN 0.116 nan 8.280 nan 0.000 0.503 106 K N 5.107 125.394 120.400 -0.188 0.000 2.103 106 K HA -0.087 4.254 4.320 0.035 0.000 0.207 106 K C -0.922 175.542 176.600 -0.226 0.000 1.048 106 K CA 1.852 58.068 56.287 -0.118 0.000 0.930 106 K CB -2.063 30.377 32.500 -0.101 0.000 0.716 106 K HN 0.575 nan 8.250 nan 0.000 0.444 107 P HA -0.099 nan 4.420 nan 0.000 0.218 107 P C 0.972 178.121 177.300 -0.251 0.000 1.146 107 P CA 0.701 63.595 63.100 -0.344 0.000 0.813 107 P CB 0.035 31.471 31.700 -0.440 0.000 0.778 108 L N -1.438 119.676 121.223 -0.182 0.000 2.509 108 L HA -0.014 4.347 4.340 0.035 0.000 0.222 108 L C 1.610 178.161 176.870 -0.531 0.000 1.123 108 L CA 0.534 55.181 54.840 -0.322 0.000 0.856 108 L CB -0.647 41.378 42.059 -0.057 0.000 0.985 108 L HN -0.105 nan 8.230 nan 0.000 0.456 109 D N 0.103 120.344 120.400 -0.266 0.000 2.158 109 D HA -0.194 4.467 4.640 0.035 0.000 0.197 109 D C 2.122 177.987 176.300 -0.724 0.000 0.995 109 D CA 2.066 55.793 54.000 -0.455 0.000 0.846 109 D CB -0.107 40.602 40.800 -0.152 0.000 0.941 109 D HN 0.347 nan 8.370 nan 0.000 0.456 110 T N -2.348 111.902 114.554 -0.507 0.000 3.081 110 T HA 0.164 4.535 4.350 0.035 0.000 0.250 110 T C 1.988 176.416 174.700 -0.453 0.000 1.100 110 T CA -0.075 61.779 62.100 -0.410 0.000 1.038 110 T CB -0.160 68.558 68.868 -0.249 0.000 0.962 110 T HN 0.115 nan 8.240 nan 0.000 0.516 111 I N -0.672 119.499 120.570 -0.665 0.000 2.716 111 I HA 0.180 4.371 4.170 0.035 0.000 0.259 111 I C 0.444 176.237 176.117 -0.540 0.000 1.172 111 I CA -0.216 60.717 61.300 -0.612 0.000 1.478 111 I CB -0.084 37.496 38.000 -0.698 0.000 1.104 111 I HN 0.255 nan 8.210 nan 0.000 0.439 112 W N 1.848 122.951 121.300 -0.329 0.000 2.253 112 W HA 0.101 4.782 4.660 0.035 0.000 0.322 112 W C 1.100 177.409 176.519 -0.351 0.000 1.342 112 W CA -0.477 56.678 57.345 -0.316 0.000 1.218 112 W CB -0.030 29.204 29.460 -0.376 0.000 1.205 112 W HN -0.029 nan 8.180 nan 0.000 0.551 113 N N 1.228 119.832 118.700 -0.160 0.000 2.415 113 N HA 0.071 4.833 4.740 0.035 0.000 0.174 113 N C 0.258 175.591 175.510 -0.295 0.000 1.048 113 N CA 0.254 53.072 53.050 -0.386 0.000 0.895 113 N CB 0.196 38.124 38.487 -0.931 0.000 1.036 113 N HN 0.076 nan 8.380 nan 0.000 0.449 114 R N 0.161 120.552 120.500 -0.182 0.000 2.651 114 R HA 0.458 4.819 4.340 0.035 0.000 0.278 114 R C -1.580 174.594 176.300 -0.211 0.000 1.010 114 R CA -0.496 55.510 56.100 -0.157 0.000 0.896 114 R CB 1.984 32.287 30.300 0.005 0.000 1.211 114 R HN -0.111 nan 8.270 nan 0.000 0.456 115 S N 2.404 117.839 115.700 -0.441 0.000 2.594 115 S HA 0.624 5.115 4.470 0.035 0.000 0.296 115 S C -1.442 172.823 174.600 -0.559 0.000 1.124 115 S CA -0.571 57.365 58.200 -0.441 0.000 1.011 115 S CB 1.102 63.970 63.200 -0.553 0.000 1.016 115 S HN 0.359 nan 8.310 nan 0.000 0.485 116 Y N 1.321 121.646 120.300 0.041 0.000 2.446 116 Y HA 0.661 5.232 4.550 0.034 0.000 0.345 116 Y C -0.735 175.264 175.900 0.165 0.000 0.984 116 Y CA -1.128 56.999 58.100 0.045 0.000 1.058 116 Y CB 1.388 39.878 38.460 0.050 0.000 1.220 116 Y HN 0.681 nan 8.280 nan 0.000 0.455 117 F N 3.850 123.846 119.950 0.077 0.000 2.539 117 F HA 0.569 5.116 4.527 0.034 0.000 0.328 117 F C -1.522 174.367 175.800 0.149 0.000 1.148 117 F CA -0.835 57.214 58.000 0.081 0.000 0.940 117 F CB 0.810 39.709 39.000 -0.170 0.000 1.194 117 F HN 0.336 nan 8.300 nan 0.000 0.438 118 L N 5.256 126.390 121.223 -0.149 0.000 2.290 118 L HA 0.411 4.772 4.340 0.035 0.000 0.284 118 L C 0.241 177.165 176.870 0.090 0.000 1.078 118 L CA -0.223 54.626 54.840 0.015 0.000 0.815 118 L CB 1.427 43.465 42.059 -0.037 0.000 1.162 118 L HN 0.573 nan 8.230 nan 0.000 0.435 119 T N 5.201 119.919 114.554 0.273 0.000 2.829 119 T HA 0.745 5.117 4.350 0.035 0.000 0.280 119 T C -0.572 174.274 174.700 0.244 0.000 0.999 119 T CA -0.487 61.821 62.100 0.348 0.000 0.983 119 T CB 0.753 69.899 68.868 0.464 0.000 0.968 119 T HN 0.479 nan 8.240 nan 0.000 0.446 120 I N 2.210 122.929 120.570 0.247 0.000 2.865 120 I HA 0.734 4.925 4.170 0.035 0.000 0.302 120 I C -2.791 173.491 176.117 0.275 0.000 1.140 120 I CA -3.125 58.299 61.300 0.207 0.000 1.021 120 I CB 1.790 39.872 38.000 0.137 0.000 1.233 120 I HN 0.367 nan 8.210 nan 0.000 0.427 121 P HA 0.009 nan 4.420 nan 0.000 0.269 121 P C 0.055 177.454 177.300 0.165 0.000 1.217 121 P CA 0.056 63.284 63.100 0.214 0.000 0.783 121 P CB 0.315 32.091 31.700 0.127 0.000 0.898 122 Y N 1.600 121.833 120.300 -0.112 0.000 2.165 122 Y HA -0.264 4.307 4.550 0.035 0.000 0.286 122 Y C 1.893 177.621 175.900 -0.285 0.000 1.155 122 Y CA 1.735 59.487 58.100 -0.580 0.000 1.164 122 Y CB -0.083 37.773 38.460 -1.008 0.000 0.978 122 Y HN 0.280 nan 8.280 nan 0.000 0.513 123 E N 0.361 120.495 120.200 -0.110 0.000 2.047 123 E HA -0.209 4.162 4.350 0.035 0.000 0.191 123 E C 2.071 178.526 176.600 -0.241 0.000 0.987 123 E CA 1.457 57.736 56.400 -0.202 0.000 0.799 123 E CB -0.312 29.376 29.700 -0.019 0.000 0.752 123 E HN 0.573 nan 8.360 nan 0.000 0.449 124 E N 0.709 120.837 120.200 -0.121 0.000 2.106 124 E HA -0.132 4.239 4.350 0.035 0.000 0.192 124 E C 2.153 178.679 176.600 -0.123 0.000 0.984 124 E CA 0.950 57.293 56.400 -0.094 0.000 0.806 124 E CB -0.583 29.107 29.700 -0.018 0.000 0.750 124 E HN 0.204 nan 8.360 nan 0.000 0.458 125 C N 0.574 119.816 119.300 -0.098 0.000 2.413 125 C HA -0.076 4.405 4.460 0.035 0.000 0.276 125 C C 2.606 177.414 174.990 -0.302 0.000 1.248 125 C CA 1.570 60.566 59.018 -0.035 0.000 1.742 125 C CB -0.907 26.974 27.740 0.235 0.000 2.017 125 C HN 0.501 nan 8.230 nan 0.000 0.481 126 K N 0.056 120.022 120.400 -0.724 0.000 2.097 126 K HA -0.146 4.195 4.320 0.035 0.000 0.205 126 K C 2.557 178.770 176.600 -0.645 0.000 1.050 126 K CA 1.118 56.636 56.287 -1.283 0.000 0.938 126 K CB -0.419 31.250 32.500 -1.385 0.000 0.718 126 K HN 0.512 nan 8.250 nan 0.000 0.442 127 R N 0.783 121.041 120.500 -0.405 0.000 2.082 127 R HA -0.132 4.229 4.340 0.035 0.000 0.234 127 R C 2.312 178.503 176.300 -0.181 0.000 1.136 127 R CA 1.693 57.647 56.100 -0.243 0.000 0.935 127 R CB -0.120 30.079 30.300 -0.169 0.000 0.842 127 R HN 0.169 nan 8.270 nan 0.000 0.430 128 R N -0.183 120.229 120.500 -0.147 0.000 2.096 128 R HA -0.202 4.159 4.340 0.035 0.000 0.240 128 R C 2.465 178.719 176.300 -0.077 0.000 1.139 128 R CA 1.908 57.954 56.100 -0.090 0.000 0.952 128 R CB -0.412 29.858 30.300 -0.050 0.000 0.854 128 R HN 0.137 nan 8.270 nan 0.000 0.436 129 R N 1.181 121.625 120.500 -0.094 0.000 2.091 129 R HA -0.126 4.235 4.340 0.035 0.000 0.238 129 R C 2.258 178.546 176.300 -0.020 0.000 1.136 129 R CA 2.181 58.281 56.100 -0.001 0.000 0.959 129 R CB -0.350 29.931 30.300 -0.031 0.000 0.856 129 R HN 0.307 nan 8.270 nan 0.000 0.437 130 S N -1.325 114.308 115.700 -0.112 0.000 2.447 130 S HA -0.129 4.362 4.470 0.035 0.000 0.233 130 S C 1.848 176.407 174.600 -0.068 0.000 1.006 130 S CA 1.181 59.331 58.200 -0.083 0.000 0.957 130 S CB -0.679 62.451 63.200 -0.117 0.000 0.773 130 S HN 0.586 nan 8.310 nan 0.000 0.507 131 T N -0.409 114.098 114.554 -0.078 0.000 3.085 131 T HA 0.160 4.531 4.350 0.035 0.000 0.263 131 T C 0.848 175.489 174.700 -0.100 0.000 1.127 131 T CA -0.133 61.919 62.100 -0.079 0.000 1.103 131 T CB -0.240 68.582 68.868 -0.077 0.000 0.921 131 T HN 0.170 nan 8.240 nan 0.000 0.510 132 R N 1.112 121.544 120.500 -0.114 0.000 2.500 132 R HA 0.623 4.985 4.340 0.035 0.000 0.277 132 R C -0.851 175.320 176.300 -0.214 0.000 1.026 132 R CA -0.747 55.215 56.100 -0.230 0.000 1.058 132 R CB 1.450 31.522 30.300 -0.379 0.000 1.078 132 R HN 0.129 nan 8.270 nan 0.000 0.509 133 V N 3.593 123.335 119.914 -0.286 0.000 2.378 133 V HA 0.331 4.472 4.120 0.035 0.000 0.288 133 V C -0.561 175.333 176.094 -0.334 0.000 1.016 133 V CA -0.812 61.362 62.300 -0.211 0.000 0.840 133 V CB 0.592 32.332 31.823 -0.139 0.000 0.994 133 V HN 0.533 nan 8.190 nan 0.000 0.431 134 Y N 2.238 122.447 120.300 -0.152 0.000 2.392 134 Y HA 0.626 5.197 4.550 0.034 0.000 0.323 134 Y C 0.468 176.241 175.900 -0.211 0.000 1.291 134 Y CA -0.565 57.407 58.100 -0.214 0.000 1.345 134 Y CB 1.119 39.398 38.460 -0.301 0.000 1.320 134 Y HN 0.485 nan 8.280 nan 0.000 0.518 135 Q N 3.150 122.911 119.800 -0.065 0.000 2.363 135 Q HA 0.391 4.752 4.340 0.035 0.000 0.265 135 Q C -2.713 173.189 176.000 -0.164 0.000 1.032 135 Q CA -2.356 53.388 55.803 -0.098 0.000 0.746 135 Q CB 0.834 29.530 28.738 -0.070 0.000 1.237 135 Q HN 0.314 nan 8.270 nan 0.000 0.475 136 P HA 0.311 nan 4.420 nan 0.000 0.272 136 P C -2.630 174.572 177.300 -0.163 0.000 1.230 136 P CA -1.257 61.766 63.100 -0.128 0.000 0.788 136 P CB 0.141 31.788 31.700 -0.087 0.000 0.949 137 P HA 0.085 nan 4.420 nan 0.000 0.274 137 P C -0.493 176.713 177.300 -0.158 0.000 1.231 137 P CA -0.053 62.999 63.100 -0.080 0.000 0.790 137 P CB 0.384 32.054 31.700 -0.050 0.000 0.951 138 D N 0.633 120.965 120.400 -0.113 0.000 2.472 138 D HA 0.038 4.699 4.640 0.035 0.000 0.248 138 D C 0.921 177.168 176.300 -0.089 0.000 1.174 138 D CA 0.663 54.559 54.000 -0.174 0.000 0.883 138 D CB 0.151 41.003 40.800 0.086 0.000 1.149 138 D HN 0.292 nan 8.370 nan 0.000 0.488 139 S N 2.799 118.409 115.700 -0.150 0.000 2.589 139 S HA 0.365 4.856 4.470 0.035 0.000 0.265 139 S C -2.461 172.255 174.600 0.194 0.000 1.342 139 S CA -1.270 56.956 58.200 0.044 0.000 1.005 139 S CB 0.696 63.951 63.200 0.091 0.000 0.909 139 S HN 0.097 nan 8.310 nan 0.000 0.555 140 P HA 0.296 nan 4.420 nan 0.000 0.267 140 P C 0.895 178.378 177.300 0.305 0.000 1.205 140 P CA 0.993 64.209 63.100 0.193 0.000 0.765 140 P CB 0.141 31.922 31.700 0.134 0.000 0.828 141 G N 1.913 110.880 108.800 0.279 0.000 2.153 141 G HA2 -0.370 3.611 3.960 0.035 0.000 0.252 141 G HA3 -0.370 3.611 3.960 0.035 0.000 0.252 141 G C 0.728 175.808 174.900 0.299 0.000 0.994 141 G CA 0.296 45.580 45.100 0.307 0.000 0.698 141 G HN 0.515 nan 8.290 nan 0.000 0.521 142 Y N -0.325 120.069 120.300 0.157 0.000 2.242 142 Y HA 0.166 4.736 4.550 0.034 0.000 0.291 142 Y C 2.331 178.211 175.900 -0.034 0.000 1.137 142 Y CA 1.994 60.082 58.100 -0.020 0.000 1.181 142 Y CB -0.414 38.098 38.460 0.087 0.000 0.989 142 Y HN 0.341 nan 8.280 nan 0.000 0.527 143 F N 0.855 120.821 119.950 0.027 0.000 2.075 143 F HA -0.209 4.339 4.527 0.035 0.000 0.297 143 F C 2.144 177.954 175.800 0.016 0.000 1.113 143 F CA 2.253 60.251 58.000 -0.003 0.000 1.218 143 F CB -0.423 38.594 39.000 0.028 0.000 0.984 143 F HN -0.006 nan 8.300 nan 0.000 0.472 144 D N -0.358 120.164 120.400 0.203 0.000 2.183 144 D HA -0.059 4.602 4.640 0.035 0.000 0.203 144 D C 2.339 178.625 176.300 -0.023 0.000 0.969 144 D CA 1.337 55.428 54.000 0.152 0.000 0.842 144 D CB -0.637 40.307 40.800 0.240 0.000 0.957 144 D HN 0.467 nan 8.370 nan 0.000 0.484 145 G N -1.250 107.430 108.800 -0.201 0.000 2.494 145 G HA2 -0.176 3.805 3.960 0.035 0.000 0.216 145 G HA3 -0.176 3.805 3.960 0.035 0.000 0.216 145 G C 1.392 175.892 174.900 -0.667 0.000 1.140 145 G CA 0.656 45.478 45.100 -0.462 0.000 0.801 145 G HN 0.311 nan 8.290 nan 0.000 0.536 146 H N -1.842 116.714 119.070 -0.856 0.000 1.955 146 H HA 0.213 4.790 4.556 0.034 0.000 0.196 146 H C 2.324 177.353 175.328 -0.498 0.000 0.891 146 H CA 0.622 56.230 56.048 -0.732 0.000 1.001 146 H CB 0.054 29.148 29.762 -1.112 0.000 1.195 146 H HN -0.065 nan 8.280 nan 0.000 0.384 147 V N 0.941 120.477 119.914 -0.629 0.000 2.233 147 V HA -0.285 3.856 4.120 0.035 0.000 0.247 147 V C 2.323 178.199 176.094 -0.362 0.000 1.050 147 V CA 2.256 64.276 62.300 -0.467 0.000 1.010 147 V CB -0.770 30.812 31.823 -0.403 0.000 0.637 147 V HN 0.579 nan 8.190 nan 0.000 0.444 148 W N 1.342 122.266 121.300 -0.626 0.000 2.379 148 W HA -0.013 4.669 4.660 0.036 0.000 0.307 148 W C -1.122 175.333 176.519 -0.107 0.000 1.200 148 W CA 0.848 58.009 57.345 -0.308 0.000 1.297 148 W CB -1.110 28.211 29.460 -0.231 0.000 1.140 148 W HN 0.293 nan 8.180 nan 0.000 0.507 152 L N 1.587 122.475 121.223 -0.558 0.000 2.141 152 L HA -0.103 4.258 4.340 0.035 0.000 0.209 152 L C 2.389 179.075 176.870 -0.307 0.000 1.094 152 L CA 1.894 56.422 54.840 -0.520 0.000 0.763 152 L CB -0.394 41.444 42.059 -0.369 0.000 0.908 152 L HN 0.190 nan 8.230 nan 0.000 0.437 153 K N -0.065 120.217 120.400 -0.196 0.000 2.032 153 K HA -0.274 4.067 4.320 0.035 0.000 0.209 153 K C 2.377 178.943 176.600 -0.055 0.000 1.048 153 K CA 1.689 57.911 56.287 -0.108 0.000 0.927 153 K CB -0.301 32.155 32.500 -0.074 0.000 0.712 153 K HN 0.089 nan 8.250 nan 0.000 0.441 154 Y N 1.997 122.174 120.300 -0.204 0.000 2.081 154 Y HA -0.242 4.330 4.550 0.038 0.000 0.280 154 Y C 2.169 177.955 175.900 -0.191 0.000 1.163 154 Y CA 1.674 59.678 58.100 -0.161 0.000 1.135 154 Y CB -0.292 38.100 38.460 -0.115 0.000 0.970 154 Y HN 0.053 nan 8.280 nan 0.000 0.498 155 R N 0.688 120.952 120.500 -0.393 0.000 2.091 155 R HA -0.197 4.164 4.340 0.035 0.000 0.238 155 R C 2.261 178.342 176.300 -0.364 0.000 1.136 155 R CA 1.934 57.718 56.100 -0.526 0.000 0.959 155 R CB -1.078 28.872 30.300 -0.584 0.000 0.856 155 R HN 0.771 nan 8.270 nan 0.000 0.437 156 Q N 0.337 119.980 119.800 -0.263 0.000 2.172 156 Q HA 0.001 4.362 4.340 0.035 0.000 0.200 156 Q C 0.333 176.246 176.000 -0.146 0.000 0.964 156 Q CA 0.499 56.189 55.803 -0.189 0.000 0.855 156 Q CB -0.140 28.510 28.738 -0.147 0.000 0.918 156 Q HN 0.304 nan 8.270 nan 0.000 0.444 160 D N 0.882 121.200 120.400 -0.136 0.000 2.349 160 D HA 0.014 4.676 4.640 0.035 0.000 0.224 160 D C 0.450 176.669 176.300 -0.135 0.000 1.029 160 D CA 0.029 53.967 54.000 -0.103 0.000 0.879 160 D CB 0.053 40.822 40.800 -0.051 0.000 0.906 160 D HN 0.267 nan 8.370 nan 0.000 0.528 161 I N 1.686 122.098 120.570 -0.264 0.000 2.683 161 I HA -0.078 4.113 4.170 0.035 0.000 0.286 161 I C 1.586 177.477 176.117 -0.376 0.000 1.175 161 I CA 0.562 61.561 61.300 -0.502 0.000 1.429 161 I CB 1.049 38.494 38.000 -0.925 0.000 1.371 161 I HN 0.061 nan 8.210 nan 0.000 0.569 162 T N 1.459 115.900 114.554 -0.187 0.000 3.022 162 T HA 0.069 4.440 4.350 0.035 0.000 0.250 162 T C -0.020 174.710 174.700 0.048 0.000 1.060 162 T CA -0.564 61.526 62.100 -0.017 0.000 1.013 162 T CB -0.116 68.817 68.868 0.108 0.000 0.982 162 T HN 0.654 nan 8.240 nan 0.000 0.508 163 W N 1.002 122.254 121.300 -0.079 0.000 2.481 163 W HA 0.731 5.412 4.660 0.035 0.000 0.369 163 W C -0.160 176.272 176.519 -0.145 0.000 1.235 163 W CA -1.419 55.868 57.345 -0.097 0.000 1.344 163 W CB 0.727 30.140 29.460 -0.078 0.000 1.360 163 W HN -0.065 nan 8.180 nan 0.000 0.658 164 E N 1.065 121.272 120.200 0.012 0.000 2.259 164 E HA 0.312 4.683 4.350 0.035 0.000 0.281 164 E C -1.310 175.148 176.600 -0.237 0.000 1.037 164 E CA -0.447 55.880 56.400 -0.123 0.000 0.854 164 E CB 1.050 30.723 29.700 -0.046 0.000 1.051 164 E HN 0.438 nan 8.360 nan 0.000 0.409 165 V N 5.230 124.921 119.914 -0.372 0.000 2.495 165 V HA 0.213 4.354 4.120 0.035 0.000 0.298 165 V C -0.244 175.605 176.094 -0.409 0.000 1.031 165 V CA -0.867 61.115 62.300 -0.529 0.000 0.871 165 V CB 1.840 33.183 31.823 -0.799 0.000 0.988 165 V HN 0.492 nan 8.190 nan 0.000 0.432 166 V N 5.691 125.388 119.914 -0.362 0.000 2.364 166 V HA 0.333 4.474 4.120 0.035 0.000 0.272 166 V C -0.629 175.412 176.094 -0.088 0.000 1.036 166 V CA -0.540 61.682 62.300 -0.129 0.000 0.880 166 V CB 0.557 32.360 31.823 -0.034 0.000 0.991 166 V HN 0.706 nan 8.190 nan 0.000 0.460 167 Y N 5.517 125.891 120.300 0.123 0.000 2.336 167 Y HA 0.528 5.099 4.550 0.035 0.000 0.335 167 Y C 0.286 176.300 175.900 0.191 0.000 1.046 167 Y CA -0.259 57.956 58.100 0.191 0.000 1.198 167 Y CB 0.838 39.368 38.460 0.117 0.000 1.182 167 Y HN 0.419 nan 8.280 nan 0.000 0.502 168 L N 3.157 124.573 121.223 0.322 0.000 2.346 168 L HA 0.336 4.697 4.340 0.035 0.000 0.274 168 L C -0.544 176.451 176.870 0.208 0.000 1.007 168 L CA -1.077 53.897 54.840 0.224 0.000 0.818 168 L CB 1.670 43.828 42.059 0.166 0.000 1.284 168 L HN 0.516 nan 8.230 nan 0.000 0.424 169 D N 1.639 122.133 120.400 0.156 0.000 2.422 169 D HA 0.136 4.797 4.640 0.035 0.000 0.227 169 D C 1.112 177.476 176.300 0.107 0.000 1.190 169 D CA -0.160 53.922 54.000 0.136 0.000 0.905 169 D CB 1.514 42.380 40.800 0.109 0.000 1.034 169 D HN 0.656 nan 8.370 nan 0.000 0.507 170 G N 2.411 111.278 108.800 0.112 0.000 2.708 170 G HA2 -0.190 3.791 3.960 0.035 0.000 0.210 170 G HA3 -0.190 3.791 3.960 0.035 0.000 0.210 170 G C 1.334 176.273 174.900 0.066 0.000 1.141 170 G CA 1.032 46.181 45.100 0.081 0.000 0.788 170 G HN 0.558 nan 8.290 nan 0.000 0.531 171 T N -2.024 112.572 114.554 0.070 0.000 3.081 171 T HA 0.224 4.595 4.350 0.035 0.000 0.255 171 T C 1.100 175.826 174.700 0.044 0.000 1.113 171 T CA -0.110 62.022 62.100 0.053 0.000 1.082 171 T CB 0.164 69.065 68.868 0.055 0.000 0.939 171 T HN 0.179 nan 8.240 nan 0.000 0.506 172 K N 2.785 123.215 120.400 0.050 0.000 2.336 172 K HA 0.295 4.636 4.320 0.035 0.000 0.262 172 K C 0.776 177.399 176.600 0.038 0.000 0.992 172 K CA -0.136 56.177 56.287 0.044 0.000 0.927 172 K CB 0.483 33.013 32.500 0.049 0.000 0.956 172 K HN 0.473 nan 8.250 nan 0.000 0.495 173 S N 0.649 116.368 115.700 0.033 0.000 2.580 173 S HA -0.021 4.470 4.470 0.035 0.000 0.266 173 S C 0.921 175.543 174.600 0.036 0.000 1.354 173 S CA -0.336 57.880 58.200 0.027 0.000 1.008 173 S CB 0.838 64.050 63.200 0.021 0.000 0.898 173 S HN 0.631 nan 8.310 nan 0.000 0.555 174 E N 1.117 121.335 120.200 0.029 0.000 2.085 174 E HA -0.204 4.167 4.350 0.035 0.000 0.194 174 E C 1.900 178.541 176.600 0.068 0.000 0.994 174 E CA 1.866 58.289 56.400 0.039 0.000 0.801 174 E CB -0.183 29.527 29.700 0.017 0.000 0.743 174 E HN 0.793 nan 8.360 nan 0.000 0.453 175 E N 0.751 120.978 120.200 0.047 0.000 2.072 175 E HA -0.158 4.213 4.350 0.035 0.000 0.191 175 E C 1.647 178.323 176.600 0.127 0.000 0.985 175 E CA 1.189 57.630 56.400 0.068 0.000 0.801 175 E CB -0.058 29.647 29.700 0.008 0.000 0.750 175 E HN 0.192 nan 8.360 nan 0.000 0.452 176 D N 0.284 120.731 120.400 0.078 0.000 2.117 176 D HA -0.128 4.533 4.640 0.035 0.000 0.197 176 D C 1.917 178.257 176.300 0.066 0.000 0.987 176 D CA 0.763 54.803 54.000 0.067 0.000 0.829 176 D CB -0.213 40.615 40.800 0.047 0.000 0.961 176 D HN 0.129 nan 8.370 nan 0.000 0.460 177 L N -0.228 121.037 121.223 0.070 0.000 2.017 177 L HA -0.157 4.204 4.340 0.035 0.000 0.208 177 L C 2.324 179.215 176.870 0.036 0.000 1.073 177 L CA 0.847 55.714 54.840 0.045 0.000 0.745 177 L CB -0.404 41.684 42.059 0.048 0.000 0.894 177 L HN 0.016 nan 8.230 nan 0.000 0.432 178 F N 0.476 120.410 119.950 -0.026 0.000 2.065 178 F HA -0.305 4.243 4.527 0.034 0.000 0.298 178 F C 2.221 178.023 175.800 0.005 0.000 1.112 178 F CA 1.760 59.748 58.000 -0.021 0.000 1.212 178 F CB -0.296 38.681 39.000 -0.038 0.000 0.975 178 F HN -0.081 nan 8.300 nan 0.000 0.476 179 L N 0.796 121.963 121.223 -0.094 0.000 2.056 179 L HA -0.183 4.178 4.340 0.035 0.000 0.207 179 L C 2.630 179.422 176.870 -0.130 0.000 1.078 179 L CA 2.195 56.943 54.840 -0.154 0.000 0.749 179 L CB -1.221 40.873 42.059 0.059 0.000 0.901 179 L HN 0.469 nan 8.230 nan 0.000 0.433 180 Q N -1.243 118.512 119.800 -0.076 0.000 2.096 180 Q HA -0.184 4.177 4.340 0.035 0.000 0.204 180 Q C 2.003 177.940 176.000 -0.106 0.000 0.982 180 Q CA 2.381 58.152 55.803 -0.054 0.000 0.850 180 Q CB -0.044 28.685 28.738 -0.015 0.000 0.901 180 Q HN 0.426 nan 8.270 nan 0.000 0.422 181 V N 0.073 119.853 119.914 -0.223 0.000 2.379 181 V HA -0.214 3.927 4.120 0.035 0.000 0.245 181 V C 1.944 177.896 176.094 -0.237 0.000 1.044 181 V CA 1.737 63.834 62.300 -0.338 0.000 1.036 181 V CB -0.822 30.659 31.823 -0.569 0.000 0.664 181 V HN 0.466 nan 8.190 nan 0.000 0.453 182 Y N 1.502 121.517 120.300 -0.475 0.000 2.097 182 Y HA -0.258 4.313 4.550 0.035 0.000 0.282 182 Y C 2.691 178.449 175.900 -0.236 0.000 1.152 182 Y CA 2.126 59.952 58.100 -0.457 0.000 1.136 182 Y CB -0.123 37.812 38.460 -0.874 0.000 0.975 182 Y HN 0.235 nan 8.280 nan 0.000 0.498 183 E N -0.001 120.156 120.200 -0.071 0.000 2.085 183 E HA -0.266 4.105 4.350 0.035 0.000 0.194 183 E C 1.860 178.405 176.600 -0.091 0.000 0.994 183 E CA 1.684 58.048 56.400 -0.059 0.000 0.801 183 E CB -0.592 29.113 29.700 0.007 0.000 0.743 183 E HN 0.617 nan 8.360 nan 0.000 0.453 184 D N 0.282 120.653 120.400 -0.050 0.000 2.144 184 D HA -0.096 4.566 4.640 0.035 0.000 0.199 184 D C 2.083 178.378 176.300 -0.007 0.000 0.984 184 D CA 0.718 54.733 54.000 0.025 0.000 0.834 184 D CB -0.002 40.893 40.800 0.158 0.000 0.955 184 D HN 0.070 nan 8.370 nan 0.000 0.465 185 L N 0.507 121.670 121.223 -0.099 0.000 2.072 185 L HA -0.030 4.331 4.340 0.035 0.000 0.205 185 L C 2.444 179.142 176.870 -0.287 0.000 1.079 185 L CA 0.697 55.439 54.840 -0.164 0.000 0.752 185 L CB -0.507 41.424 42.059 -0.213 0.000 0.906 185 L HN 0.265 nan 8.230 nan 0.000 0.436 186 I N -1.932 118.417 120.570 -0.368 0.000 2.830 186 I HA -0.069 4.122 4.170 0.035 0.000 0.263 186 I C 1.542 177.555 176.117 -0.172 0.000 1.230 186 I CA 0.220 61.332 61.300 -0.314 0.000 1.480 186 I CB -0.973 36.792 38.000 -0.392 0.000 1.095 186 I HN 0.200 nan 8.210 nan 0.000 0.455 187 Q N 0.000 119.726 119.800 -0.123 0.000 2.315 187 Q HA 0.000 4.361 4.340 0.035 0.000 0.214 187 Q CA 0.000 55.770 55.803 -0.055 0.000 1.022 187 Q CB 0.000 28.723 28.738 -0.025 0.000 1.108 187 Q HN 0.000 nan 8.270 nan 0.000 0.481