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 2es3_1_A DATA FIRST_RESID 7 DATA SEQUENCE GGDNSVFDIF ELTGAARKGS GRRLVKGPDP SSPAFRIEDA NLIPPVPDDK DATA SEQUENCE FQDLVDAVRT EKGFLLLASL RQMKKTRGTL LALERKDHSG QVFSVVSNGK DATA SEQUENCE AGTLDLSLTV QGKQHVVSVE EALLATGQWK SITLFVQEDR AQLYIDcEKM DATA SEQUENCE ENAELDVPIQ SVFTRDLASI ARLRIAKGGV NDNFQGVLQN VRFVFGTTPE DATA SEQUENCE DILRNKGcS 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.867 3.960 -0.155 0.000 0.244 7 G C 0.000 174.931 174.900 0.052 0.000 0.946 7 G CA 0.000 45.143 45.100 0.072 0.000 0.502 8 G N -1.131 107.705 108.800 0.061 0.000 2.666 8 G HA2 0.486 4.353 3.960 -0.155 0.000 0.207 8 G HA3 0.486 4.353 3.960 -0.155 0.000 0.207 8 G C -0.821 174.091 174.900 0.019 0.000 1.481 8 G CA -0.255 44.866 45.100 0.034 0.000 1.071 8 G HN 0.509 nan 8.290 nan 0.000 0.572 9 D N 0.754 121.158 120.400 0.006 0.000 2.350 9 D HA 0.204 4.751 4.640 -0.155 0.000 0.249 9 D C 0.094 176.383 176.300 -0.019 0.000 1.119 9 D CA 0.090 54.083 54.000 -0.012 0.000 0.886 9 D CB 0.600 41.393 40.800 -0.011 0.000 1.195 9 D HN 0.248 nan 8.370 nan 0.000 0.437 10 N N 0.833 119.489 118.700 -0.073 0.000 2.696 10 N HA -0.185 4.462 4.740 -0.155 0.000 0.256 10 N C 0.159 175.618 175.510 -0.086 0.000 1.031 10 N CA 0.882 53.831 53.050 -0.167 0.000 0.730 10 N CB -1.051 37.439 38.487 0.004 0.000 0.894 10 N HN 0.424 nan 8.380 nan 0.000 0.544 11 S N -2.818 112.852 115.700 -0.049 0.000 2.559 11 S HA 0.320 4.697 4.470 -0.155 0.000 0.226 11 S C 0.283 175.032 174.600 0.249 0.000 1.000 11 S CA 0.039 58.368 58.200 0.216 0.000 0.948 11 S CB 1.169 64.476 63.200 0.179 0.000 0.870 11 S HN 0.235 nan 8.310 nan 0.000 0.497 12 V N 1.484 121.349 119.914 -0.081 0.000 2.623 12 V HA 0.718 4.745 4.120 -0.155 0.000 0.304 12 V C -2.267 173.678 176.094 -0.249 0.000 1.054 12 V CA -0.989 61.306 62.300 -0.009 0.000 0.882 12 V CB 1.549 33.374 31.823 0.003 0.000 1.002 12 V HN 0.361 nan 8.190 nan 0.000 0.424 13 F N 5.254 125.339 119.950 0.226 0.000 2.513 13 F HA 0.441 4.874 4.527 -0.156 0.000 0.358 13 F C 0.142 176.056 175.800 0.190 0.000 1.118 13 F CA -0.588 57.541 58.000 0.216 0.000 1.037 13 F CB 1.510 40.681 39.000 0.285 0.000 1.276 13 F HN 0.495 nan 8.300 nan 0.000 0.446 14 D N 4.690 125.237 120.400 0.244 0.000 2.365 14 D HA 0.127 4.674 4.640 -0.155 0.000 0.237 14 D C 1.240 177.649 176.300 0.182 0.000 1.190 14 D CA -0.090 54.025 54.000 0.192 0.000 0.867 14 D CB 0.878 41.771 40.800 0.155 0.000 1.050 14 D HN 0.308 nan 8.370 nan 0.000 0.491 15 I N 3.919 124.562 120.570 0.123 0.000 2.163 15 I HA -0.270 3.807 4.170 -0.155 0.000 0.243 15 I C 2.073 178.142 176.117 -0.081 0.000 1.085 15 I CA 1.072 62.376 61.300 0.006 0.000 1.347 15 I CB -1.030 36.899 38.000 -0.118 0.000 1.044 15 I HN 0.474 nan 8.210 nan 0.000 0.408 16 F N 1.305 121.218 119.950 -0.062 0.000 2.134 16 F HA -0.193 4.271 4.527 -0.106 0.000 0.299 16 F C 2.635 178.394 175.800 -0.068 0.000 1.097 16 F CA 1.205 59.074 58.000 -0.220 0.000 1.264 16 F CB -0.263 38.470 39.000 -0.444 0.000 1.001 16 F HN 0.161 nan 8.300 nan 0.000 0.479 17 E N 0.381 120.714 120.200 0.222 0.000 2.085 17 E HA -0.229 4.027 4.350 -0.155 0.000 0.194 17 E C 2.281 178.958 176.600 0.128 0.000 0.994 17 E CA 1.246 57.750 56.400 0.173 0.000 0.801 17 E CB -0.354 29.438 29.700 0.153 0.000 0.743 17 E HN 0.444 nan 8.360 nan 0.000 0.453 18 L N 0.761 122.057 121.223 0.122 0.000 2.131 18 L HA -0.164 4.083 4.340 -0.155 0.000 0.210 18 L C 2.804 179.720 176.870 0.076 0.000 1.092 18 L CA 1.606 56.513 54.840 0.112 0.000 0.759 18 L CB -0.769 41.380 42.059 0.149 0.000 0.903 18 L HN 0.319 nan 8.230 nan 0.000 0.435 19 T N -3.834 110.750 114.554 0.051 0.000 3.067 19 T HA 0.083 4.340 4.350 -0.155 0.000 0.261 19 T C 1.535 176.268 174.700 0.054 0.000 1.110 19 T CA 0.545 62.663 62.100 0.029 0.000 1.113 19 T CB 0.073 68.934 68.868 -0.012 0.000 0.917 19 T HN 0.470 nan 8.240 nan 0.000 0.499 20 G N 1.069 109.918 108.800 0.081 0.000 2.179 20 G HA2 -0.194 3.673 3.960 -0.155 0.000 0.257 20 G HA3 -0.194 3.673 3.960 -0.155 0.000 0.257 20 G C 1.094 176.058 174.900 0.107 0.000 1.010 20 G CA 0.295 45.451 45.100 0.093 0.000 0.736 20 G HN 1.095 nan 8.290 nan 0.000 0.513 21 A N -0.250 122.635 122.820 0.109 0.000 2.024 21 A HA 0.279 4.506 4.320 -0.155 0.000 0.220 21 A C 2.787 180.523 177.584 0.254 0.000 1.164 21 A CA 2.429 54.540 52.037 0.123 0.000 0.643 21 A CB -0.640 18.376 19.000 0.026 0.000 0.806 21 A HN 1.844 nan 8.150 nan 0.000 0.451 22 A N -0.366 122.654 122.820 0.332 0.000 1.969 22 A HA -0.104 4.123 4.320 -0.155 0.000 0.218 22 A C 2.212 179.894 177.584 0.164 0.000 1.169 22 A CA 1.396 53.630 52.037 0.328 0.000 0.635 22 A CB -0.362 18.801 19.000 0.270 0.000 0.810 22 A HN 0.559 nan 8.150 nan 0.000 0.445 23 R N 0.148 120.727 120.500 0.133 0.000 2.075 23 R HA -0.132 4.115 4.340 -0.155 0.000 0.232 23 R C 2.190 178.537 176.300 0.078 0.000 1.126 23 R CA 1.742 57.894 56.100 0.087 0.000 0.963 23 R CB -0.208 30.137 30.300 0.075 0.000 0.858 23 R HN 0.683 nan 8.270 nan 0.000 0.435 24 K N -1.168 119.286 120.400 0.091 0.000 1.973 24 K HA 0.096 4.323 4.320 -0.155 0.000 0.210 24 K C 1.478 178.119 176.600 0.068 0.000 1.045 24 K CA 1.679 58.010 56.287 0.074 0.000 0.937 24 K CB -0.495 32.048 32.500 0.072 0.000 0.721 24 K HN 0.191 nan 8.250 nan 0.000 0.438 25 G N -0.292 108.557 108.800 0.082 0.000 2.659 25 G HA2 -0.243 3.624 3.960 -0.155 0.000 0.202 25 G HA3 -0.243 3.624 3.960 -0.155 0.000 0.202 25 G C 0.091 175.028 174.900 0.062 0.000 1.186 25 G CA -0.001 45.137 45.100 0.063 0.000 0.783 25 G HN 0.694 nan 8.290 nan 0.000 0.521 26 S N 1.001 116.736 115.700 0.058 0.000 2.580 26 S HA 0.532 4.908 4.470 -0.155 0.000 0.274 26 S C 1.484 176.126 174.600 0.070 0.000 1.329 26 S CA 1.060 59.293 58.200 0.055 0.000 1.036 26 S CB 1.529 64.755 63.200 0.042 0.000 0.919 26 S HN 2.461 nan 8.310 nan 0.000 0.515 27 G N 0.791 109.632 108.800 0.069 0.000 2.194 27 G HA2 -0.190 3.677 3.960 -0.155 0.000 0.236 27 G HA3 -0.190 3.677 3.960 -0.155 0.000 0.236 27 G C 0.051 175.015 174.900 0.107 0.000 0.987 27 G CA 0.091 45.239 45.100 0.080 0.000 0.635 27 G HN 1.195 nan 8.290 nan 0.000 0.520 28 R N -0.366 120.203 120.500 0.114 0.000 2.712 28 R HA 0.695 4.942 4.340 -0.155 0.000 0.272 28 R C -1.375 174.986 176.300 0.101 0.000 1.032 28 R CA -0.762 55.422 56.100 0.140 0.000 0.874 28 R CB 0.619 31.058 30.300 0.232 0.000 1.256 28 R HN 0.474 nan 8.270 nan 0.000 0.468 29 R N 1.782 122.329 120.500 0.079 0.000 2.562 29 R HA 0.516 4.762 4.340 -0.155 0.000 0.298 29 R C -0.618 175.659 176.300 -0.038 0.000 0.961 29 R CA -0.741 55.375 56.100 0.026 0.000 0.881 29 R CB 1.300 31.612 30.300 0.020 0.000 1.159 29 R HN 0.633 nan 8.270 nan 0.000 0.450 30 L N 5.699 126.861 121.223 -0.101 0.000 2.313 30 L HA 0.328 4.575 4.340 -0.155 0.000 0.282 30 L C 0.254 177.027 176.870 -0.162 0.000 1.092 30 L CA -0.549 54.143 54.840 -0.246 0.000 0.831 30 L CB 0.919 42.823 42.059 -0.259 0.000 1.159 30 L HN 0.489 nan 8.230 nan 0.000 0.442 31 V N 0.615 120.428 119.914 -0.169 0.000 3.164 31 V HA 0.568 4.595 4.120 -0.155 0.000 0.313 31 V C -0.309 175.735 176.094 -0.084 0.000 1.188 31 V CA -1.324 60.934 62.300 -0.071 0.000 1.058 31 V CB 1.864 33.695 31.823 0.014 0.000 1.110 31 V HN 0.600 nan 8.190 nan 0.000 0.453 32 K N 0.327 120.710 120.400 -0.030 0.000 2.185 32 K HA 0.690 4.917 4.320 -0.155 0.000 0.271 32 K C 0.113 176.684 176.600 -0.049 0.000 1.013 32 K CA 0.455 56.707 56.287 -0.059 0.000 0.943 32 K CB 1.257 33.728 32.500 -0.049 0.000 0.998 32 K HN 1.134 nan 8.250 nan 0.000 0.468 33 G N 1.169 109.836 108.800 -0.221 0.000 2.798 33 G HA2 0.308 4.175 3.960 -0.155 0.000 0.286 33 G HA3 0.308 4.175 3.960 -0.155 0.000 0.286 33 G C -2.223 172.307 174.900 -0.616 0.000 1.389 33 G CA -1.204 43.546 45.100 -0.584 0.000 0.894 33 G HN 0.294 nan 8.290 nan 0.000 0.488 34 P HA -0.077 nan 4.420 nan 0.000 0.216 34 P C 0.230 177.350 177.300 -0.300 0.000 1.154 34 P CA 1.069 63.853 63.100 -0.527 0.000 0.865 34 P CB 0.203 31.600 31.700 -0.505 0.000 0.789 35 D N -0.678 119.564 120.400 -0.262 0.000 2.325 35 D HA 0.044 4.591 4.640 -0.155 0.000 0.251 35 D C -1.527 174.687 176.300 -0.142 0.000 1.196 35 D CA -2.364 51.543 54.000 -0.155 0.000 0.866 35 D CB 0.739 41.476 40.800 -0.105 0.000 1.101 35 D HN 0.115 nan 8.370 nan 0.000 0.476 36 P HA -0.031 nan 4.420 nan 0.000 0.240 36 P C 0.732 177.985 177.300 -0.078 0.000 1.190 36 P CA 0.315 63.355 63.100 -0.099 0.000 0.781 36 P CB 0.266 31.917 31.700 -0.081 0.000 0.931 37 S N -1.332 114.329 115.700 -0.066 0.000 2.524 37 S HA 0.121 4.498 4.470 -0.155 0.000 0.216 37 S C 0.931 175.506 174.600 -0.042 0.000 0.987 37 S CA -0.068 58.104 58.200 -0.046 0.000 0.909 37 S CB -0.640 62.540 63.200 -0.033 0.000 0.781 37 S HN 0.244 nan 8.310 nan 0.000 0.521 38 S N 1.378 117.045 115.700 -0.055 0.000 2.599 38 S HA 0.729 5.106 4.470 -0.155 0.000 0.287 38 S C -3.344 171.191 174.600 -0.109 0.000 1.105 38 S CA -1.667 56.506 58.200 -0.045 0.000 0.899 38 S CB 1.578 64.781 63.200 0.006 0.000 1.100 38 S HN 0.118 nan 8.310 nan 0.000 0.482 39 P HA 0.445 nan 4.420 nan 0.000 0.275 39 P C -0.767 176.241 177.300 -0.486 0.000 1.228 39 P CA -0.201 62.669 63.100 -0.384 0.000 0.786 39 P CB 0.788 32.150 31.700 -0.563 0.000 0.927 40 A N 2.253 124.778 122.820 -0.491 0.000 2.299 40 A HA 0.768 4.995 4.320 -0.155 0.000 0.332 40 A C -1.169 176.047 177.584 -0.615 0.000 1.131 40 A CA -0.573 51.264 52.037 -0.333 0.000 0.844 40 A CB 0.654 19.665 19.000 0.017 0.000 1.251 40 A HN 0.410 nan 8.150 nan 0.000 0.486 41 F N 0.491 120.341 119.950 -0.168 0.000 2.500 41 F HA 0.438 4.878 4.527 -0.145 0.000 0.349 41 F C 0.477 176.258 175.800 -0.031 0.000 1.127 41 F CA -0.300 57.559 58.000 -0.235 0.000 0.998 41 F CB 1.683 40.272 39.000 -0.684 0.000 1.237 41 F HN 0.651 nan 8.300 nan 0.000 0.439 42 R N 4.408 124.983 120.500 0.126 0.000 2.248 42 R HA 0.400 4.647 4.340 -0.155 0.000 0.328 42 R C -0.503 175.894 176.300 0.162 0.000 1.067 42 R CA -0.520 55.663 56.100 0.139 0.000 0.924 42 R CB 0.354 30.702 30.300 0.080 0.000 1.013 42 R HN 0.469 nan 8.270 nan 0.000 0.454 43 I N 4.829 125.522 120.570 0.205 0.000 2.471 43 I HA 0.021 4.098 4.170 -0.155 0.000 0.286 43 I C 0.851 177.045 176.117 0.128 0.000 1.079 43 I CA 0.530 61.952 61.300 0.203 0.000 1.398 43 I CB 1.185 39.351 38.000 0.276 0.000 1.403 43 I HN 0.863 nan 8.210 nan 0.000 0.530 44 E N 2.651 122.916 120.200 0.109 0.000 2.279 44 E HA 0.037 4.294 4.350 -0.155 0.000 0.199 44 E C -0.218 176.419 176.600 0.062 0.000 0.893 44 E CA 0.222 56.665 56.400 0.072 0.000 0.978 44 E CB 0.649 30.386 29.700 0.063 0.000 0.964 44 E HN 0.523 nan 8.360 nan 0.000 0.486 45 D N -0.487 119.955 120.400 0.069 0.000 2.330 45 D HA 0.266 4.813 4.640 -0.155 0.000 0.249 45 D C -0.030 176.308 176.300 0.064 0.000 1.306 45 D CA -0.170 53.864 54.000 0.055 0.000 0.956 45 D CB 1.278 42.102 40.800 0.041 0.000 1.261 45 D HN 0.098 nan 8.370 nan 0.000 0.544 46 A N 3.553 126.415 122.820 0.071 0.000 2.070 46 A HA -0.188 4.039 4.320 -0.155 0.000 0.220 46 A C 1.734 179.343 177.584 0.042 0.000 1.159 46 A CA 0.935 53.016 52.037 0.073 0.000 0.656 46 A CB -0.256 18.795 19.000 0.085 0.000 0.800 46 A HN 0.521 nan 8.150 nan 0.000 0.453 47 N N 0.308 119.027 118.700 0.031 0.000 2.192 47 N HA -0.127 4.520 4.740 -0.155 0.000 0.188 47 N C 1.288 176.809 175.510 0.017 0.000 1.013 47 N CA 1.320 54.380 53.050 0.017 0.000 0.863 47 N CB -0.437 38.057 38.487 0.013 0.000 0.990 47 N HN 0.565 nan 8.380 nan 0.000 0.430 48 L N 0.237 121.477 121.223 0.029 0.000 2.529 48 L HA 0.232 4.479 4.340 -0.155 0.000 0.223 48 L C 0.384 177.277 176.870 0.038 0.000 1.113 48 L CA -0.077 54.782 54.840 0.031 0.000 0.861 48 L CB 0.021 42.102 42.059 0.037 0.000 1.012 48 L HN -0.004 nan 8.230 nan 0.000 0.461 49 I N 1.695 122.291 120.570 0.044 0.000 2.533 49 I HA 0.089 4.166 4.170 -0.155 0.000 0.284 49 I C -1.938 174.189 176.117 0.016 0.000 1.109 49 I CA -1.765 59.563 61.300 0.047 0.000 1.412 49 I CB 0.311 38.349 38.000 0.063 0.000 1.396 49 I HN -0.209 nan 8.210 nan 0.000 0.543 50 P HA 0.127 nan 4.420 nan 0.000 0.269 50 P C -2.429 174.856 177.300 -0.025 0.000 1.215 50 P CA -0.865 62.237 63.100 0.002 0.000 0.780 50 P CB -0.137 31.573 31.700 0.017 0.000 0.898 51 P HA 0.051 nan 4.420 nan 0.000 0.274 51 P C -0.605 176.663 177.300 -0.053 0.000 1.246 51 P CA -0.158 62.901 63.100 -0.069 0.000 0.795 51 P CB 0.330 31.983 31.700 -0.078 0.000 1.006 52 V N 3.229 123.097 119.914 -0.077 0.000 2.599 52 V HA 0.037 4.064 4.120 -0.155 0.000 0.300 52 V C -1.805 174.292 176.094 0.005 0.000 1.034 52 V CA -0.795 61.493 62.300 -0.019 0.000 1.115 52 V CB -0.646 31.172 31.823 -0.008 0.000 0.934 52 V HN 0.592 nan 8.190 nan 0.000 0.485 53 P HA 0.036 nan 4.420 nan 0.000 0.266 53 P C 0.456 177.811 177.300 0.091 0.000 1.193 53 P CA -0.000 63.133 63.100 0.056 0.000 0.770 53 P CB 0.494 32.233 31.700 0.065 0.000 0.836 54 D N 1.598 122.047 120.400 0.081 0.000 2.116 54 D HA -0.204 4.343 4.640 -0.155 0.000 0.193 54 D C 1.390 177.764 176.300 0.123 0.000 0.998 54 D CA 1.719 55.789 54.000 0.117 0.000 0.836 54 D CB -0.425 40.420 40.800 0.075 0.000 0.951 54 D HN 0.556 nan 8.370 nan 0.000 0.449 55 D N 0.690 121.141 120.400 0.084 0.000 2.144 55 D HA -0.147 4.400 4.640 -0.155 0.000 0.200 55 D C 1.589 177.937 176.300 0.079 0.000 0.978 55 D CA 0.976 55.014 54.000 0.064 0.000 0.833 55 D CB -0.467 40.363 40.800 0.049 0.000 0.961 55 D HN 0.171 nan 8.370 nan 0.000 0.470 56 K N -0.672 119.798 120.400 0.118 0.000 2.057 56 K HA -0.057 4.170 4.320 -0.155 0.000 0.206 56 K C 2.021 178.705 176.600 0.140 0.000 1.050 56 K CA 0.848 57.233 56.287 0.164 0.000 0.935 56 K CB -0.364 32.250 32.500 0.190 0.000 0.715 56 K HN 0.047 nan 8.250 nan 0.000 0.439 57 F N 2.629 122.561 119.950 -0.030 0.000 2.134 57 F HA -0.226 4.200 4.527 -0.169 0.000 0.299 57 F C 2.463 178.188 175.800 -0.124 0.000 1.097 57 F CA 1.568 59.507 58.000 -0.102 0.000 1.264 57 F CB -0.406 38.548 39.000 -0.076 0.000 1.001 57 F HN -0.029 nan 8.300 nan 0.000 0.479 58 Q N 0.848 120.525 119.800 -0.204 0.000 2.135 58 Q HA -0.192 4.055 4.340 -0.155 0.000 0.204 58 Q C 1.833 177.664 176.000 -0.281 0.000 0.981 58 Q CA 2.166 57.790 55.803 -0.299 0.000 0.856 58 Q CB -0.705 27.955 28.738 -0.131 0.000 0.902 58 Q HN 0.413 nan 8.270 nan 0.000 0.425 59 D N -0.120 120.186 120.400 -0.157 0.000 2.133 59 D HA -0.202 4.345 4.640 -0.155 0.000 0.195 59 D C 1.840 177.921 176.300 -0.366 0.000 0.997 59 D CA 1.010 54.949 54.000 -0.102 0.000 0.840 59 D CB -0.289 40.617 40.800 0.177 0.000 0.947 59 D HN 0.299 nan 8.370 nan 0.000 0.452 60 L N 0.672 121.480 121.223 -0.692 0.000 2.046 60 L HA -0.164 4.083 4.340 -0.155 0.000 0.208 60 L C 2.396 178.816 176.870 -0.750 0.000 1.077 60 L CA 0.937 55.117 54.840 -1.099 0.000 0.747 60 L CB -0.154 41.352 42.059 -0.921 0.000 0.896 60 L HN -0.068 nan 8.230 nan 0.000 0.432 61 V N 0.224 119.736 119.914 -0.671 0.000 2.255 61 V HA -0.334 3.693 4.120 -0.155 0.000 0.247 61 V C 2.201 178.094 176.094 -0.334 0.000 1.051 61 V CA 2.175 64.215 62.300 -0.433 0.000 1.018 61 V CB -0.685 30.815 31.823 -0.537 0.000 0.641 61 V HN 0.494 nan 8.190 nan 0.000 0.445 62 D N 0.447 120.651 120.400 -0.327 0.000 2.123 62 D HA -0.164 4.383 4.640 -0.155 0.000 0.196 62 D C 2.204 178.311 176.300 -0.322 0.000 0.992 62 D CA 1.726 55.575 54.000 -0.252 0.000 0.833 62 D CB -0.421 40.265 40.800 -0.189 0.000 0.954 62 D HN 0.469 nan 8.370 nan 0.000 0.455 63 A N 0.671 123.189 122.820 -0.504 0.000 1.877 63 A HA -0.139 4.088 4.320 -0.155 0.000 0.216 63 A C 2.574 179.723 177.584 -0.724 0.000 1.186 63 A CA 1.359 52.912 52.037 -0.807 0.000 0.620 63 A CB -0.784 17.309 19.000 -1.513 0.000 0.822 63 A HN 0.153 nan 8.150 nan 0.000 0.443 64 V N 0.063 119.636 119.914 -0.569 0.000 2.295 64 V HA -0.284 3.743 4.120 -0.155 0.000 0.246 64 V C 2.639 178.602 176.094 -0.218 0.000 1.049 64 V CA 2.265 64.399 62.300 -0.277 0.000 1.024 64 V CB -0.878 30.524 31.823 -0.702 0.000 0.648 64 V HN 0.525 nan 8.190 nan 0.000 0.447 65 R N -0.075 120.302 120.500 -0.205 0.000 2.080 65 R HA -0.168 4.079 4.340 -0.155 0.000 0.236 65 R C 2.423 178.663 176.300 -0.099 0.000 1.137 65 R CA 2.118 58.149 56.100 -0.114 0.000 0.943 65 R CB -0.945 29.298 30.300 -0.094 0.000 0.846 65 R HN 0.522 nan 8.270 nan 0.000 0.431 66 T N 0.552 115.032 114.554 -0.124 0.000 2.684 66 T HA -0.202 4.055 4.350 -0.155 0.000 0.267 66 T C 1.684 176.357 174.700 -0.046 0.000 1.036 66 T CA 1.631 63.679 62.100 -0.086 0.000 1.148 66 T CB -0.147 68.658 68.868 -0.105 0.000 0.863 66 T HN 0.422 nan 8.240 nan 0.000 0.436 67 E N 0.898 121.081 120.200 -0.029 0.000 2.435 67 E HA -0.025 4.232 4.350 -0.155 0.000 0.195 67 E C 0.047 176.651 176.600 0.007 0.000 1.029 67 E CA 0.215 56.645 56.400 0.051 0.000 0.865 67 E CB -0.029 29.801 29.700 0.216 0.000 0.833 67 E HN 0.263 nan 8.360 nan 0.000 0.510 68 K N -0.303 120.072 120.400 -0.041 0.000 3.096 68 K HA -0.196 4.031 4.320 -0.155 0.000 0.266 68 K C -0.155 176.364 176.600 -0.135 0.000 1.043 68 K CA 0.420 56.660 56.287 -0.079 0.000 0.758 68 K CB -1.742 30.720 32.500 -0.064 0.000 1.260 68 K HN 0.432 nan 8.250 nan 0.000 0.481 69 G N -0.057 108.668 108.800 -0.125 0.000 2.324 69 G HA2 0.493 4.360 3.960 -0.155 0.000 0.293 69 G HA3 0.493 4.360 3.960 -0.155 0.000 0.293 69 G C -1.582 173.318 174.900 0.000 0.000 1.297 69 G CA -0.609 44.338 45.100 -0.255 0.000 0.853 69 G HN 0.389 nan 8.290 nan 0.000 0.535 70 F N -2.232 117.709 119.950 -0.015 0.000 2.741 70 F HA 0.830 5.307 4.527 -0.083 0.000 0.311 70 F C -1.829 173.994 175.800 0.038 0.000 1.149 70 F CA -1.560 56.415 58.000 -0.042 0.000 0.930 70 F CB 1.373 40.385 39.000 0.020 0.000 1.312 70 F HN 0.607 nan 8.300 nan 0.000 0.450 71 L N 2.775 124.153 121.223 0.258 0.000 2.296 71 L HA 0.725 4.972 4.340 -0.155 0.000 0.286 71 L C -1.281 175.694 176.870 0.174 0.000 1.023 71 L CA -0.788 54.221 54.840 0.282 0.000 0.812 71 L CB 1.347 43.481 42.059 0.126 0.000 1.223 71 L HN 0.750 nan 8.230 nan 0.000 0.421 72 L N 5.871 127.198 121.223 0.174 0.000 2.325 72 L HA 0.622 4.869 4.340 -0.155 0.000 0.281 72 L C -1.489 175.318 176.870 -0.105 0.000 1.004 72 L CA -0.262 54.446 54.840 -0.220 0.000 0.823 72 L CB 1.289 43.146 42.059 -0.337 0.000 1.236 72 L HN 0.384 nan 8.230 nan 0.000 0.415 73 L N 5.033 126.171 121.223 -0.143 0.000 2.325 73 L HA 0.950 5.197 4.340 -0.155 0.000 0.278 73 L C -0.118 176.716 176.870 -0.061 0.000 1.023 73 L CA -0.608 54.200 54.840 -0.053 0.000 0.811 73 L CB 1.371 43.412 42.059 -0.029 0.000 1.249 73 L HN 0.824 nan 8.230 nan 0.000 0.431 74 A N 1.352 124.171 122.820 -0.002 0.000 2.566 74 A HA 0.778 5.005 4.320 -0.155 0.000 0.297 74 A C -0.987 176.654 177.584 0.095 0.000 1.059 74 A CA -0.459 51.592 52.037 0.024 0.000 0.691 74 A CB 1.376 20.360 19.000 -0.028 0.000 1.282 74 A HN 0.521 nan 8.150 nan 0.000 0.401 75 S N 0.921 116.718 115.700 0.161 0.000 2.475 75 S HA 0.808 5.185 4.470 -0.155 0.000 0.298 75 S C -0.463 174.385 174.600 0.414 0.000 1.119 75 S CA -0.520 57.856 58.200 0.294 0.000 1.085 75 S CB 0.823 64.173 63.200 0.250 0.000 1.028 75 S HN 1.093 nan 8.310 nan 0.000 0.489 76 L N 0.687 122.153 121.223 0.405 0.000 2.472 76 L HA 0.733 4.980 4.340 -0.155 0.000 0.260 76 L C -0.806 175.989 176.870 -0.124 0.000 0.963 76 L CA -1.045 53.895 54.840 0.167 0.000 0.829 76 L CB 2.014 44.163 42.059 0.151 0.000 1.348 76 L HN 0.560 nan 8.230 nan 0.000 0.408 77 R N 2.407 122.590 120.500 -0.528 0.000 2.352 77 R HA 0.381 4.628 4.340 -0.155 0.000 0.304 77 R C -1.164 174.996 176.300 -0.234 0.000 1.104 77 R CA -0.316 55.378 56.100 -0.677 0.000 0.991 77 R CB 1.381 30.797 30.300 -1.473 0.000 1.140 77 R HN 0.896 nan 8.270 nan 0.000 0.540 78 Q N 4.216 123.947 119.800 -0.116 0.000 2.245 78 Q HA 0.239 4.486 4.340 -0.155 0.000 0.256 78 Q C -0.569 175.300 176.000 -0.218 0.000 0.942 78 Q CA -0.674 55.016 55.803 -0.189 0.000 0.896 78 Q CB 1.804 30.472 28.738 -0.117 0.000 1.272 78 Q HN 0.588 nan 8.270 nan 0.000 0.442 79 M N 3.812 123.244 119.600 -0.280 0.000 2.269 79 M HA 0.088 4.475 4.480 -0.155 0.000 0.350 79 M C -0.647 175.559 176.300 -0.158 0.000 1.429 79 M CA 0.275 55.459 55.300 -0.194 0.000 1.063 79 M CB 0.340 32.823 32.600 -0.195 0.000 1.841 79 M HN 0.459 nan 8.290 nan 0.000 0.455 80 K N 5.081 125.416 120.400 -0.108 0.000 2.440 80 K HA 0.008 4.234 4.320 -0.155 0.000 0.270 80 K C 0.344 176.897 176.600 -0.079 0.000 0.980 80 K CA -0.207 56.032 56.287 -0.080 0.000 0.953 80 K CB 0.158 32.623 32.500 -0.057 0.000 0.925 80 K HN 0.567 nan 8.250 nan 0.000 0.497 81 K N -0.622 119.740 120.400 -0.063 0.000 3.069 81 K HA -0.167 4.060 4.320 -0.155 0.000 0.267 81 K C -0.348 176.211 176.600 -0.067 0.000 1.082 81 K CA 1.567 57.821 56.287 -0.055 0.000 0.782 81 K CB -2.528 29.946 32.500 -0.043 0.000 1.230 81 K HN 1.046 nan 8.250 nan 0.000 0.488 82 T N -2.624 111.874 114.554 -0.093 0.000 2.912 82 T HA 0.584 4.841 4.350 -0.155 0.000 0.288 82 T C -0.129 174.512 174.700 -0.099 0.000 1.030 82 T CA -1.079 60.955 62.100 -0.109 0.000 1.020 82 T CB 2.824 71.590 68.868 -0.170 0.000 1.056 82 T HN 0.241 nan 8.240 nan 0.000 0.480 83 R N 0.966 121.418 120.500 -0.079 0.000 2.239 83 R HA 0.570 4.817 4.340 -0.155 0.000 0.332 83 R C -0.414 175.858 176.300 -0.046 0.000 0.988 83 R CA -0.498 55.573 56.100 -0.048 0.000 0.859 83 R CB 0.520 30.803 30.300 -0.029 0.000 1.148 83 R HN 0.977 nan 8.270 nan 0.000 0.482 84 G N 2.298 111.086 108.800 -0.020 0.000 2.557 84 G HA2 0.215 4.082 3.960 -0.155 0.000 0.310 84 G HA3 0.215 4.082 3.960 -0.155 0.000 0.310 84 G C -0.615 174.419 174.900 0.223 0.000 1.328 84 G CA -0.329 44.804 45.100 0.056 0.000 0.945 84 G HN 0.457 nan 8.290 nan 0.000 0.494 85 T N 3.648 118.303 114.554 0.168 0.000 2.799 85 T HA 0.087 4.344 4.350 -0.155 0.000 0.296 85 T C 1.788 176.565 174.700 0.129 0.000 0.947 85 T CA -0.113 62.051 62.100 0.108 0.000 1.141 85 T CB 1.034 69.926 68.868 0.040 0.000 0.891 85 T HN 0.335 nan 8.240 nan 0.000 0.533 86 L N 3.126 124.368 121.223 0.032 0.000 2.068 86 L HA 0.269 4.516 4.340 -0.155 0.000 0.204 86 L C 0.870 177.665 176.870 -0.125 0.000 1.076 86 L CA 0.876 55.652 54.840 -0.106 0.000 0.753 86 L CB -0.332 41.656 42.059 -0.119 0.000 0.910 86 L HN 0.550 nan 8.230 nan 0.000 0.439 87 L N -3.915 117.258 121.223 -0.083 0.000 2.671 87 L HA 0.916 5.163 4.340 -0.155 0.000 0.259 87 L C -1.545 175.293 176.870 -0.054 0.000 1.021 87 L CA -0.963 53.839 54.840 -0.064 0.000 0.871 87 L CB 2.003 44.051 42.059 -0.018 0.000 1.472 87 L HN -0.192 nan 8.230 nan 0.000 0.410 88 A N 1.505 124.305 122.820 -0.034 0.000 2.604 88 A HA 0.781 5.008 4.320 -0.155 0.000 0.295 88 A C -1.939 175.632 177.584 -0.023 0.000 1.067 88 A CA -0.453 51.565 52.037 -0.032 0.000 0.683 88 A CB 1.976 20.944 19.000 -0.054 0.000 1.281 88 A HN 0.509 nan 8.150 nan 0.000 0.407 89 L N 2.264 123.500 121.223 0.021 0.000 2.272 89 L HA 0.399 4.646 4.340 -0.155 0.000 0.284 89 L C 0.356 177.193 176.870 -0.056 0.000 1.045 89 L CA 0.015 54.819 54.840 -0.059 0.000 0.842 89 L CB 0.621 42.688 42.059 0.013 0.000 1.224 89 L HN 0.839 nan 8.230 nan 0.000 0.430 90 E N 3.613 123.756 120.200 -0.095 0.000 2.197 90 E HA 0.482 4.739 4.350 -0.155 0.000 0.281 90 E C -0.566 176.001 176.600 -0.055 0.000 0.995 90 E CA -0.888 55.476 56.400 -0.061 0.000 0.808 90 E CB 1.082 30.746 29.700 -0.059 0.000 1.093 90 E HN 0.298 nan 8.360 nan 0.000 0.394 91 R N 2.907 123.394 120.500 -0.023 0.000 2.484 91 R HA 0.011 4.258 4.340 -0.155 0.000 0.293 91 R C 0.948 177.241 176.300 -0.013 0.000 1.023 91 R CA -0.171 55.927 56.100 -0.004 0.000 1.037 91 R CB 0.459 30.775 30.300 0.027 0.000 0.951 91 R HN 0.603 nan 8.270 nan 0.000 0.418 92 K N 1.362 121.755 120.400 -0.012 0.000 2.074 92 K HA -0.154 4.072 4.320 -0.155 0.000 0.209 92 K C 0.011 176.598 176.600 -0.022 0.000 1.048 92 K CA 1.458 57.733 56.287 -0.019 0.000 0.926 92 K CB 0.079 32.574 32.500 -0.008 0.000 0.713 92 K HN 0.592 nan 8.250 nan 0.000 0.444 93 D N -1.110 119.281 120.400 -0.014 0.000 2.192 93 D HA 0.092 4.639 4.640 -0.155 0.000 0.200 93 D C -1.536 174.744 176.300 -0.032 0.000 1.281 93 D CA -0.128 53.847 54.000 -0.042 0.000 0.895 93 D CB 0.383 41.132 40.800 -0.084 0.000 1.643 93 D HN 0.104 nan 8.370 nan 0.000 0.510 94 H N 1.057 120.121 119.070 -0.011 0.000 2.733 94 H HA 0.159 4.622 4.556 -0.157 0.000 0.230 94 H C -0.496 174.826 175.328 -0.011 0.000 1.402 94 H CA -0.157 55.886 56.048 -0.010 0.000 1.464 94 H CB 0.654 30.411 29.762 -0.008 0.000 1.877 94 H HN 0.116 nan 8.280 nan 0.000 0.593 95 S N 0.425 116.167 115.700 0.071 0.000 2.554 95 S HA 0.376 4.753 4.470 -0.155 0.000 0.290 95 S C 0.916 175.539 174.600 0.039 0.000 1.309 95 S CA 1.151 59.371 58.200 0.034 0.000 1.047 95 S CB 0.763 63.965 63.200 0.002 0.000 0.828 95 S HN 0.949 nan 8.310 nan 0.000 0.509 96 G N 1.748 110.559 108.800 0.018 0.000 2.369 96 G HA2 0.246 4.113 3.960 -0.155 0.000 0.307 96 G HA3 0.246 4.113 3.960 -0.155 0.000 0.307 96 G C -2.215 172.688 174.900 0.006 0.000 1.327 96 G CA -0.984 44.124 45.100 0.013 0.000 0.963 96 G HN 0.611 nan 8.290 nan 0.000 0.590 97 Q N -1.119 118.685 119.800 0.006 0.000 2.387 97 Q HA 0.618 4.865 4.340 -0.155 0.000 0.273 97 Q C 0.798 176.813 176.000 0.026 0.000 1.089 97 Q CA -0.724 55.083 55.803 0.007 0.000 0.824 97 Q CB 2.588 31.325 28.738 -0.001 0.000 1.367 97 Q HN 1.108 nan 8.270 nan 0.000 0.443 98 V N -2.537 117.403 119.914 0.043 0.000 3.661 98 V HA 0.436 4.462 4.120 -0.155 0.000 0.271 98 V C -0.098 176.104 176.094 0.180 0.000 1.315 98 V CA 0.214 62.556 62.300 0.070 0.000 1.072 98 V CB 0.018 31.853 31.823 0.021 0.000 0.830 98 V HN 0.610 nan 8.190 nan 0.000 0.443 99 F N 1.254 121.194 119.950 -0.016 0.000 2.672 99 F HA 0.729 5.134 4.527 -0.204 0.000 0.311 99 F C -0.773 175.057 175.800 0.051 0.000 1.113 99 F CA -0.142 57.880 58.000 0.036 0.000 0.996 99 F CB 1.817 40.835 39.000 0.029 0.000 1.286 99 F HN 0.130 nan 8.300 nan 0.000 0.441 100 S N 3.095 118.394 115.700 -0.668 0.000 2.607 100 S HA 0.892 5.269 4.470 -0.155 0.000 0.273 100 S C -2.137 172.048 174.600 -0.691 0.000 1.148 100 S CA -0.854 57.005 58.200 -0.568 0.000 0.833 100 S CB 1.817 64.883 63.200 -0.222 0.000 1.130 100 S HN 0.656 nan 8.310 nan 0.000 0.470 101 V N 1.548 121.226 119.914 -0.392 0.000 2.443 101 V HA 0.626 4.653 4.120 -0.155 0.000 0.293 101 V C -0.958 175.084 176.094 -0.086 0.000 1.021 101 V CA -0.530 61.647 62.300 -0.205 0.000 0.848 101 V CB 1.423 33.184 31.823 -0.103 0.000 0.998 101 V HN 0.834 nan 8.190 nan 0.000 0.424 102 V N 3.459 123.348 119.914 -0.042 0.000 2.487 102 V HA 0.441 4.468 4.120 -0.155 0.000 0.298 102 V C 0.259 176.379 176.094 0.043 0.000 1.028 102 V CA -0.441 61.865 62.300 0.010 0.000 0.860 102 V CB 2.172 33.991 31.823 -0.006 0.000 0.991 102 V HN 0.838 nan 8.190 nan 0.000 0.427 103 S N 4.370 120.127 115.700 0.096 0.000 2.400 103 S HA 0.220 4.597 4.470 -0.155 0.000 0.295 103 S C 0.051 174.685 174.600 0.056 0.000 1.113 103 S CA -0.462 57.798 58.200 0.099 0.000 1.064 103 S CB -0.219 63.091 63.200 0.184 0.000 0.990 103 S HN 0.732 nan 8.310 nan 0.000 0.502 104 N N 4.190 122.908 118.700 0.030 0.000 2.645 104 N HA 0.285 4.932 4.740 -0.155 0.000 0.233 104 N C 1.010 176.519 175.510 -0.002 0.000 1.058 104 N CA -0.197 52.858 53.050 0.007 0.000 0.942 104 N CB 0.796 39.286 38.487 0.006 0.000 1.210 104 N HN 0.762 nan 8.380 nan 0.000 0.512 105 G N 2.177 110.966 108.800 -0.018 0.000 2.650 105 G HA2 -0.125 3.742 3.960 -0.155 0.000 0.214 105 G HA3 -0.125 3.742 3.960 -0.155 0.000 0.214 105 G C 1.328 176.212 174.900 -0.025 0.000 1.136 105 G CA 0.374 45.458 45.100 -0.027 0.000 0.789 105 G HN 0.474 nan 8.290 nan 0.000 0.536 106 K N 0.240 120.626 120.400 -0.023 0.000 2.116 106 K HA 0.178 4.405 4.320 -0.155 0.000 0.203 106 K C 2.626 179.219 176.600 -0.012 0.000 1.052 106 K CA 0.963 57.239 56.287 -0.020 0.000 0.952 106 K CB 0.043 32.531 32.500 -0.020 0.000 0.729 106 K HN 0.236 nan 8.250 nan 0.000 0.446 107 A N 0.166 122.982 122.820 -0.008 0.000 2.169 107 A HA 0.239 4.466 4.320 -0.155 0.000 0.210 107 A C 1.238 178.822 177.584 -0.000 0.000 1.168 107 A CA 0.684 52.719 52.037 -0.003 0.000 0.813 107 A CB 0.046 19.046 19.000 -0.001 0.000 0.861 107 A HN 0.352 nan 8.150 nan 0.000 0.481 108 G N 0.220 109.020 108.800 0.000 0.000 2.225 108 G HA2 -0.151 3.715 3.960 -0.155 0.000 0.264 108 G HA3 -0.151 3.715 3.960 -0.155 0.000 0.264 108 G C 0.271 175.177 174.900 0.010 0.000 1.060 108 G CA 0.882 45.984 45.100 0.004 0.000 0.833 108 G HN 1.514 nan 8.290 nan 0.000 0.498 109 T N -3.012 111.549 114.554 0.012 0.000 2.907 109 T HA 0.757 5.014 4.350 -0.155 0.000 0.290 109 T C -0.474 174.240 174.700 0.024 0.000 1.066 109 T CA -0.900 61.209 62.100 0.016 0.000 1.012 109 T CB 2.618 71.494 68.868 0.013 0.000 1.184 109 T HN 1.169 nan 8.240 nan 0.000 0.522 110 L N 1.738 122.978 121.223 0.028 0.000 2.294 110 L HA 0.532 4.779 4.340 -0.155 0.000 0.283 110 L C -1.386 175.501 176.870 0.028 0.000 1.015 110 L CA -0.329 54.531 54.840 0.034 0.000 0.831 110 L CB 0.767 42.854 42.059 0.046 0.000 1.217 110 L HN 0.607 nan 8.230 nan 0.000 0.420 111 D N 6.099 126.510 120.400 0.017 0.000 2.177 111 D HA 0.431 4.978 4.640 -0.155 0.000 0.247 111 D C -0.573 175.722 176.300 -0.007 0.000 1.063 111 D CA 0.167 54.172 54.000 0.009 0.000 0.867 111 D CB 2.018 42.819 40.800 0.001 0.000 1.168 111 D HN 0.439 nan 8.370 nan 0.000 0.445 112 L N 1.476 122.708 121.223 0.014 0.000 2.319 112 L HA 0.384 4.631 4.340 -0.155 0.000 0.281 112 L C -0.113 176.778 176.870 0.035 0.000 1.005 112 L CA -0.578 54.272 54.840 0.016 0.000 0.828 112 L CB 1.494 43.624 42.059 0.118 0.000 1.227 112 L HN 0.115 nan 8.230 nan 0.000 0.415 113 S N 4.339 120.019 115.700 -0.034 0.000 2.503 113 S HA 0.804 5.181 4.470 -0.155 0.000 0.301 113 S C -0.525 174.173 174.600 0.164 0.000 1.087 113 S CA -0.590 57.637 58.200 0.045 0.000 1.042 113 S CB 1.994 65.188 63.200 -0.011 0.000 1.043 113 S HN 0.374 nan 8.310 nan 0.000 0.489 114 L N 1.998 123.364 121.223 0.238 0.000 2.431 114 L HA 0.569 4.816 4.340 -0.155 0.000 0.266 114 L C -0.629 176.376 176.870 0.225 0.000 0.978 114 L CA -0.579 54.453 54.840 0.319 0.000 0.822 114 L CB 2.505 44.767 42.059 0.338 0.000 1.310 114 L HN 0.509 nan 8.230 nan 0.000 0.409 115 T N 2.263 116.919 114.554 0.170 0.000 2.786 115 T HA 0.625 4.882 4.350 -0.155 0.000 0.283 115 T C -0.562 174.203 174.700 0.108 0.000 0.992 115 T CA -0.414 61.749 62.100 0.106 0.000 0.954 115 T CB 1.786 70.683 68.868 0.048 0.000 0.934 115 T HN 0.195 nan 8.240 nan 0.000 0.440 116 V N 3.957 123.953 119.914 0.136 0.000 2.577 116 V HA 0.422 4.449 4.120 -0.155 0.000 0.303 116 V C 0.178 176.326 176.094 0.089 0.000 1.042 116 V CA -0.837 61.534 62.300 0.118 0.000 0.872 116 V CB 1.596 33.512 31.823 0.155 0.000 0.998 116 V HN 0.919 nan 8.190 nan 0.000 0.423 117 Q N 3.713 123.541 119.800 0.046 0.000 2.457 117 Q HA -0.207 4.040 4.340 -0.155 0.000 0.283 117 Q C 1.108 177.115 176.000 0.011 0.000 1.234 117 Q CA 1.792 57.611 55.803 0.027 0.000 0.877 117 Q CB -1.451 27.310 28.738 0.038 0.000 1.250 117 Q HN 2.097 nan 8.270 nan 0.000 0.481 118 G N -1.003 107.798 108.800 0.002 0.000 2.166 118 G HA2 -0.384 3.483 3.960 -0.155 0.000 0.260 118 G HA3 -0.384 3.483 3.960 -0.155 0.000 0.260 118 G C 0.009 174.888 174.900 -0.035 0.000 0.986 118 G CA 0.652 45.742 45.100 -0.017 0.000 0.683 118 G HN 0.411 nan 8.290 nan 0.000 0.527 119 K N 0.152 120.524 120.400 -0.045 0.000 2.206 119 K HA 0.464 4.691 4.320 -0.155 0.000 0.264 119 K C 0.234 176.675 176.600 -0.266 0.000 0.967 119 K CA -0.531 55.664 56.287 -0.152 0.000 0.844 119 K CB 1.469 33.864 32.500 -0.175 0.000 1.099 119 K HN 0.272 nan 8.250 nan 0.000 0.441 120 Q N 2.342 121.982 119.800 -0.266 0.000 2.267 120 Q HA 0.141 4.388 4.340 -0.155 0.000 0.255 120 Q C -1.219 174.559 176.000 -0.371 0.000 0.923 120 Q CA -0.354 55.326 55.803 -0.205 0.000 0.925 120 Q CB 0.610 29.296 28.738 -0.087 0.000 1.195 120 Q HN 0.555 nan 8.270 nan 0.000 0.417 121 H N 1.453 120.549 119.070 0.043 0.000 2.727 121 H HA 0.463 4.924 4.556 -0.158 0.000 0.330 121 H C -1.187 174.172 175.328 0.051 0.000 0.986 121 H CA -0.641 55.434 56.048 0.044 0.000 1.251 121 H CB 1.515 31.309 29.762 0.053 0.000 1.493 121 H HN 0.281 nan 8.280 nan 0.000 0.515 122 V N 4.296 124.286 119.914 0.127 0.000 2.604 122 V HA 0.510 4.536 4.120 -0.155 0.000 0.305 122 V C -0.500 175.640 176.094 0.076 0.000 1.043 122 V CA -0.809 61.541 62.300 0.084 0.000 0.888 122 V CB 2.035 33.882 31.823 0.040 0.000 0.995 122 V HN 0.477 nan 8.190 nan 0.000 0.429 123 V N 2.106 122.060 119.914 0.068 0.000 2.789 123 V HA 0.517 4.544 4.120 -0.155 0.000 0.311 123 V C -0.087 176.030 176.094 0.038 0.000 1.073 123 V CA -0.535 61.795 62.300 0.051 0.000 0.921 123 V CB 2.376 34.230 31.823 0.052 0.000 1.009 123 V HN 0.848 nan 8.190 nan 0.000 0.426 124 S N 2.243 117.959 115.700 0.028 0.000 2.475 124 S HA 0.450 4.826 4.470 -0.155 0.000 0.281 124 S C -0.143 174.469 174.600 0.019 0.000 1.198 124 S CA -0.435 57.778 58.200 0.022 0.000 1.063 124 S CB 1.426 64.635 63.200 0.016 0.000 0.972 124 S HN 0.493 nan 8.310 nan 0.000 0.486 125 V N 5.029 124.956 119.914 0.021 0.000 2.415 125 V HA 0.136 4.163 4.120 -0.155 0.000 0.267 125 V C 0.679 176.780 176.094 0.010 0.000 1.042 125 V CA -0.160 62.148 62.300 0.014 0.000 1.000 125 V CB 0.177 32.010 31.823 0.017 0.000 1.015 125 V HN 0.734 nan 8.190 nan 0.000 0.478 126 E N 3.884 124.086 120.200 0.005 0.000 2.318 126 E HA 0.256 4.513 4.350 -0.155 0.000 0.265 126 E C 0.488 177.089 176.600 0.002 0.000 1.069 126 E CA -0.263 56.140 56.400 0.004 0.000 0.893 126 E CB 0.742 30.444 29.700 0.003 0.000 1.076 126 E HN 0.633 nan 8.360 nan 0.000 0.414 127 E N -1.291 118.912 120.200 0.004 0.000 2.868 127 E HA -0.216 4.040 4.350 -0.155 0.000 0.278 127 E C -0.704 175.901 176.600 0.009 0.000 1.009 127 E CA 0.926 57.329 56.400 0.005 0.000 0.856 127 E CB -1.901 27.800 29.700 0.001 0.000 1.428 127 E HN 0.474 nan 8.360 nan 0.000 0.423 128 A N 0.944 123.772 122.820 0.013 0.000 3.165 128 A HA 0.531 4.758 4.320 -0.155 0.000 0.331 128 A C 0.280 177.880 177.584 0.026 0.000 1.034 128 A CA -0.545 51.505 52.037 0.022 0.000 0.906 128 A CB 0.023 19.038 19.000 0.024 0.000 1.054 128 A HN 0.094 nan 8.150 nan 0.000 0.484 129 L N 1.623 122.859 121.223 0.023 0.000 2.404 129 L HA 0.159 4.405 4.340 -0.155 0.000 0.277 129 L C 0.701 177.588 176.870 0.029 0.000 1.184 129 L CA -0.179 54.672 54.840 0.020 0.000 1.013 129 L CB 0.214 42.281 42.059 0.014 0.000 1.318 129 L HN 0.405 nan 8.230 nan 0.000 0.435 130 L N 2.117 123.362 121.223 0.037 0.000 2.529 130 L HA 0.242 4.489 4.340 -0.155 0.000 0.223 130 L C 1.527 178.420 176.870 0.039 0.000 1.113 130 L CA 0.357 55.230 54.840 0.054 0.000 0.861 130 L CB -0.546 41.563 42.059 0.084 0.000 1.012 130 L HN 0.583 nan 8.230 nan 0.000 0.461 131 A N 0.241 123.068 122.820 0.011 0.000 3.016 131 A HA 0.504 4.730 4.320 -0.155 0.000 0.303 131 A C 0.741 178.305 177.584 -0.034 0.000 1.507 131 A CA -0.065 51.955 52.037 -0.027 0.000 1.196 131 A CB -0.829 18.140 19.000 -0.052 0.000 1.169 131 A HN 0.349 nan 8.150 nan 0.000 0.544 132 T N -2.656 111.880 114.554 -0.030 0.000 2.844 132 T HA 0.570 4.827 4.350 -0.155 0.000 0.274 132 T C 1.447 176.116 174.700 -0.050 0.000 0.991 132 T CA 0.151 62.234 62.100 -0.028 0.000 0.983 132 T CB 0.931 69.796 68.868 -0.004 0.000 1.310 132 T HN 0.517 nan 8.240 nan 0.000 0.596 133 G N -0.315 108.462 108.800 -0.039 0.000 2.501 133 G HA2 0.085 3.952 3.960 -0.155 0.000 0.220 133 G HA3 0.085 3.952 3.960 -0.155 0.000 0.220 133 G C 0.414 175.260 174.900 -0.089 0.000 1.114 133 G CA 0.583 45.650 45.100 -0.056 0.000 0.757 133 G HN 0.755 nan 8.290 nan 0.000 0.559 134 Q N -2.036 117.722 119.800 -0.070 0.000 2.399 134 Q HA 0.431 4.678 4.340 -0.155 0.000 0.276 134 Q C -1.341 174.627 176.000 -0.054 0.000 1.098 134 Q CA -1.163 54.618 55.803 -0.036 0.000 0.827 134 Q CB 1.556 30.322 28.738 0.047 0.000 1.386 134 Q HN 0.343 nan 8.270 nan 0.000 0.443 135 W N 1.824 123.152 121.300 0.048 0.000 2.322 135 W HA 0.124 4.683 4.660 -0.169 0.000 0.328 135 W C 0.159 176.710 176.519 0.052 0.000 1.395 135 W CA 0.495 57.872 57.345 0.054 0.000 1.267 135 W CB 0.417 29.902 29.460 0.041 0.000 1.259 135 W HN 0.220 nan 8.180 nan 0.000 0.560 136 K N 2.277 122.878 120.400 0.335 0.000 2.435 136 K HA 0.561 4.788 4.320 -0.155 0.000 0.251 136 K C -0.851 175.892 176.600 0.237 0.000 0.954 136 K CA -1.134 55.289 56.287 0.228 0.000 0.820 136 K CB 2.241 34.828 32.500 0.146 0.000 1.292 136 K HN 0.216 nan 8.250 nan 0.000 0.436 137 S N 2.462 118.262 115.700 0.167 0.000 2.502 137 S HA 0.668 5.045 4.470 -0.155 0.000 0.304 137 S C -0.686 173.982 174.600 0.113 0.000 1.097 137 S CA -0.827 57.456 58.200 0.137 0.000 1.045 137 S CB 0.360 63.620 63.200 0.100 0.000 1.019 137 S HN 0.562 nan 8.310 nan 0.000 0.481 138 I N 1.405 122.037 120.570 0.103 0.000 2.740 138 I HA 0.752 4.829 4.170 -0.155 0.000 0.303 138 I C -0.826 175.348 176.117 0.096 0.000 1.044 138 I CA -0.639 60.725 61.300 0.105 0.000 1.064 138 I CB 2.500 40.559 38.000 0.098 0.000 1.249 138 I HN 0.415 nan 8.210 nan 0.000 0.433 139 T N 6.276 120.914 114.554 0.140 0.000 2.906 139 T HA 0.418 4.675 4.350 -0.155 0.000 0.302 139 T C -0.732 174.110 174.700 0.237 0.000 1.002 139 T CA -0.359 61.829 62.100 0.147 0.000 0.988 139 T CB 1.103 70.028 68.868 0.096 0.000 0.972 139 T HN 0.505 nan 8.240 nan 0.000 0.447 140 L N 4.838 126.185 121.223 0.208 0.000 2.298 140 L HA 0.638 4.884 4.340 -0.155 0.000 0.284 140 L C -1.436 175.625 176.870 0.318 0.000 1.013 140 L CA -0.871 54.115 54.840 0.244 0.000 0.824 140 L CB 0.718 42.909 42.059 0.219 0.000 1.221 140 L HN 0.586 nan 8.230 nan 0.000 0.418 141 F N 6.209 126.217 119.950 0.097 0.000 2.375 141 F HA 0.472 4.899 4.527 -0.165 0.000 0.361 141 F C -0.882 174.852 175.800 -0.111 0.000 1.117 141 F CA -0.704 57.308 58.000 0.020 0.000 1.037 141 F CB 1.349 40.405 39.000 0.094 0.000 1.192 141 F HN 0.058 nan 8.300 nan 0.000 0.452 142 V N 6.501 126.039 119.914 -0.627 0.000 2.417 142 V HA 0.478 4.504 4.120 -0.155 0.000 0.291 142 V C -0.681 174.888 176.094 -0.875 0.000 1.024 142 V CA -0.542 61.303 62.300 -0.759 0.000 0.861 142 V CB 1.549 32.813 31.823 -0.931 0.000 0.985 142 V HN 0.756 nan 8.190 nan 0.000 0.436 143 Q N 3.431 122.817 119.800 -0.690 0.000 2.271 143 Q HA 0.415 4.662 4.340 -0.155 0.000 0.268 143 Q C -0.117 175.698 176.000 -0.307 0.000 1.021 143 Q CA -0.410 55.075 55.803 -0.530 0.000 0.802 143 Q CB 1.619 29.980 28.738 -0.628 0.000 1.282 143 Q HN 0.828 nan 8.270 nan 0.000 0.431 144 E N 1.269 121.339 120.200 -0.216 0.000 3.289 144 E HA -0.278 3.979 4.350 -0.155 0.000 0.386 144 E C -0.213 176.311 176.600 -0.127 0.000 1.526 144 E CA 2.066 58.384 56.400 -0.137 0.000 1.519 144 E CB -0.806 28.832 29.700 -0.102 0.000 1.657 144 E HN 0.999 nan 8.360 nan 0.000 0.479 145 D N 1.774 122.116 120.400 -0.097 0.000 2.427 145 D HA 0.162 4.709 4.640 -0.155 0.000 0.224 145 D C 0.182 176.436 176.300 -0.075 0.000 1.157 145 D CA 0.112 54.068 54.000 -0.073 0.000 0.828 145 D CB -0.090 40.677 40.800 -0.055 0.000 0.974 145 D HN 0.107 nan 8.370 nan 0.000 0.498 146 R N 0.134 120.563 120.500 -0.118 0.000 2.589 146 R HA 0.777 5.024 4.340 -0.155 0.000 0.293 146 R C -0.857 175.354 176.300 -0.147 0.000 0.963 146 R CA -0.872 55.161 56.100 -0.111 0.000 0.905 146 R CB 2.239 32.471 30.300 -0.113 0.000 1.144 146 R HN 0.087 nan 8.270 nan 0.000 0.459 147 A N 2.684 125.453 122.820 -0.084 0.000 2.343 147 A HA 0.387 4.614 4.320 -0.155 0.000 0.308 147 A C -1.013 176.558 177.584 -0.022 0.000 1.092 147 A CA -0.684 51.316 52.037 -0.062 0.000 0.751 147 A CB 1.337 20.334 19.000 -0.005 0.000 1.203 147 A HN 0.666 nan 8.150 nan 0.000 0.452 148 Q N 1.232 121.044 119.800 0.020 0.000 2.310 148 Q HA 0.497 4.744 4.340 -0.155 0.000 0.270 148 Q C -1.663 174.360 176.000 0.039 0.000 1.025 148 Q CA -0.733 55.085 55.803 0.024 0.000 0.772 148 Q CB 2.616 31.440 28.738 0.143 0.000 1.253 148 Q HN 0.635 nan 8.270 nan 0.000 0.450 149 L N 3.355 124.528 121.223 -0.083 0.000 2.298 149 L HA 0.449 4.696 4.340 -0.155 0.000 0.284 149 L C -1.813 174.970 176.870 -0.145 0.000 1.013 149 L CA -0.333 54.495 54.840 -0.019 0.000 0.824 149 L CB 0.620 42.686 42.059 0.012 0.000 1.221 149 L HN 0.450 nan 8.230 nan 0.000 0.418 150 Y N 5.492 125.827 120.300 0.058 0.000 2.330 150 Y HA 0.598 5.050 4.550 -0.164 0.000 0.336 150 Y C -0.122 175.803 175.900 0.042 0.000 1.036 150 Y CA -0.426 57.699 58.100 0.041 0.000 1.125 150 Y CB 1.386 39.861 38.460 0.026 0.000 1.194 150 Y HN 0.410 nan 8.280 nan 0.000 0.469 151 I N 4.180 124.851 120.570 0.167 0.000 2.389 151 I HA 0.243 4.320 4.170 -0.155 0.000 0.288 151 I C -0.346 175.841 176.117 0.116 0.000 0.999 151 I CA -0.501 60.872 61.300 0.122 0.000 1.129 151 I CB 1.081 39.131 38.000 0.083 0.000 1.288 151 I HN 0.726 nan 8.210 nan 0.000 0.444 152 D N 2.802 123.266 120.400 0.106 0.000 3.452 152 D HA -0.285 4.262 4.640 -0.155 0.000 0.164 152 D C 0.958 177.307 176.300 0.082 0.000 1.074 152 D CA 1.418 55.469 54.000 0.085 0.000 1.069 152 D CB -0.594 40.252 40.800 0.078 0.000 0.527 152 D HN 0.585 nan 8.370 nan 0.000 0.558 153 c N -0.241 118.399 118.600 0.068 0.000 2.487 153 c HA 0.110 4.587 4.570 -0.155 0.000 0.311 153 c C 1.815 175.958 174.090 0.089 0.000 1.367 153 c CA 0.264 56.630 56.329 0.060 0.000 1.865 153 c CB -0.286 42.243 42.510 0.032 0.000 2.277 153 c HN 0.399 nan 8.230 nan 0.000 0.521 154 E N 1.049 121.296 120.200 0.080 0.000 2.609 154 E HA 0.183 4.440 4.350 -0.155 0.000 0.208 154 E C -0.237 176.407 176.600 0.073 0.000 1.013 154 E CA 0.048 56.494 56.400 0.077 0.000 1.093 154 E CB 0.057 29.788 29.700 0.051 0.000 1.129 154 E HN 0.436 nan 8.360 nan 0.000 0.450 155 K N 1.134 121.588 120.400 0.089 0.000 2.482 155 K HA 0.370 4.597 4.320 -0.155 0.000 0.251 155 K C -1.421 175.189 176.600 0.016 0.000 0.936 155 K CA -0.596 55.720 56.287 0.048 0.000 0.791 155 K CB 1.620 34.145 32.500 0.042 0.000 1.213 155 K HN 0.069 nan 8.250 nan 0.000 0.428 156 M N 3.516 123.077 119.600 -0.064 0.000 2.326 156 M HA 0.399 4.786 4.480 -0.155 0.000 0.292 156 M C -1.697 174.504 176.300 -0.165 0.000 1.081 156 M CA -0.418 54.739 55.300 -0.239 0.000 0.919 156 M CB 1.922 34.290 32.600 -0.386 0.000 1.634 156 M HN 0.618 nan 8.290 nan 0.000 0.451 157 E N 3.404 123.501 120.200 -0.171 0.000 2.314 157 E HA 0.546 4.803 4.350 -0.155 0.000 0.272 157 E C -1.540 175.001 176.600 -0.097 0.000 0.884 157 E CA -0.652 55.691 56.400 -0.095 0.000 0.753 157 E CB 2.334 32.004 29.700 -0.049 0.000 1.213 157 E HN 0.684 nan 8.360 nan 0.000 0.432 158 N N 0.233 118.895 118.700 -0.063 0.000 2.312 158 N HA 0.821 5.468 4.740 -0.155 0.000 0.296 158 N C -1.115 174.382 175.510 -0.022 0.000 1.193 158 N CA -0.678 52.345 53.050 -0.046 0.000 0.773 158 N CB 2.390 40.850 38.487 -0.046 0.000 1.435 158 N HN 0.510 nan 8.380 nan 0.000 0.484 159 A N 0.179 122.990 122.820 -0.015 0.000 2.604 159 A HA 0.534 4.761 4.320 -0.155 0.000 0.295 159 A C -1.466 176.114 177.584 -0.007 0.000 1.067 159 A CA -0.797 51.238 52.037 -0.004 0.000 0.683 159 A CB 1.405 20.410 19.000 0.007 0.000 1.281 159 A HN 0.697 nan 8.150 nan 0.000 0.407 160 E N 1.541 121.739 120.200 -0.004 0.000 2.195 160 E HA 0.709 4.966 4.350 -0.155 0.000 0.271 160 E C -0.924 175.677 176.600 0.003 0.000 0.923 160 E CA -0.837 55.557 56.400 -0.010 0.000 0.790 160 E CB 1.505 31.195 29.700 -0.016 0.000 1.155 160 E HN 0.543 nan 8.360 nan 0.000 0.402 161 L N 1.684 122.906 121.223 -0.001 0.000 2.421 161 L HA 0.219 4.465 4.340 -0.155 0.000 0.263 161 L C 0.479 177.336 176.870 -0.021 0.000 1.122 161 L CA -0.768 54.080 54.840 0.012 0.000 0.804 161 L CB 0.361 42.436 42.059 0.027 0.000 1.150 161 L HN 0.587 nan 8.230 nan 0.000 0.457 162 D N 0.073 120.448 120.400 -0.042 0.000 2.224 162 D HA 0.004 4.551 4.640 -0.155 0.000 0.205 162 D C 0.244 176.430 176.300 -0.191 0.000 0.965 162 D CA 0.917 54.846 54.000 -0.118 0.000 0.852 162 D CB 0.241 40.921 40.800 -0.200 0.000 0.947 162 D HN 0.323 nan 8.370 nan 0.000 0.494 163 V N -3.642 116.166 119.914 -0.177 0.000 3.049 163 V HA 0.576 4.603 4.120 -0.155 0.000 0.309 163 V C -2.975 173.081 176.094 -0.065 0.000 1.148 163 V CA -2.527 59.683 62.300 -0.150 0.000 0.990 163 V CB 2.164 33.859 31.823 -0.214 0.000 1.039 163 V HN -0.337 nan 8.190 nan 0.000 0.430 164 P HA 0.282 nan 4.420 nan 0.000 0.269 164 P C 0.788 178.087 177.300 -0.001 0.000 1.209 164 P CA -0.043 63.036 63.100 -0.036 0.000 0.776 164 P CB 0.727 32.405 31.700 -0.037 0.000 0.876 165 I N 2.612 123.173 120.570 -0.015 0.000 2.208 165 I HA -0.285 3.792 4.170 -0.155 0.000 0.245 165 I C 2.040 178.235 176.117 0.130 0.000 1.097 165 I CA 1.702 63.026 61.300 0.040 0.000 1.363 165 I CB -0.681 37.264 38.000 -0.093 0.000 1.051 165 I HN 0.392 nan 8.210 nan 0.000 0.413 166 Q N -0.301 119.526 119.800 0.045 0.000 2.443 166 Q HA -0.175 4.072 4.340 -0.155 0.000 0.213 166 Q C 2.042 178.103 176.000 0.100 0.000 0.982 166 Q CA 1.678 57.531 55.803 0.083 0.000 0.894 166 Q CB -1.176 27.563 28.738 0.001 0.000 0.947 166 Q HN 0.498 nan 8.270 nan 0.000 0.480 167 S N 0.283 116.026 115.700 0.071 0.000 2.370 167 S HA -0.094 4.283 4.470 -0.155 0.000 0.226 167 S C 1.887 176.514 174.600 0.045 0.000 1.033 167 S CA 1.348 59.575 58.200 0.045 0.000 1.011 167 S CB -0.036 63.182 63.200 0.031 0.000 0.852 167 S HN 0.372 nan 8.310 nan 0.000 0.457 168 V N 0.030 119.982 119.914 0.064 0.000 2.535 168 V HA 0.078 4.105 4.120 -0.155 0.000 0.246 168 V C 0.538 176.507 176.094 -0.208 0.000 1.045 168 V CA 0.909 63.164 62.300 -0.075 0.000 1.058 168 V CB -0.547 31.174 31.823 -0.170 0.000 0.689 168 V HN 0.398 nan 8.190 nan 0.000 0.461 169 F N 2.258 122.154 119.950 -0.089 0.000 2.541 169 F HA 0.312 4.727 4.527 -0.187 0.000 0.351 169 F C 1.157 176.889 175.800 -0.114 0.000 1.209 169 F CA -0.506 57.418 58.000 -0.127 0.000 1.277 169 F CB -0.572 38.327 39.000 -0.168 0.000 1.632 169 F HN 0.102 nan 8.300 nan 0.000 0.619 170 T N -1.236 113.307 114.554 -0.019 0.000 2.849 170 T HA 0.494 4.751 4.350 -0.155 0.000 0.276 170 T C 0.542 175.212 174.700 -0.051 0.000 0.971 170 T CA -1.061 61.025 62.100 -0.024 0.000 0.949 170 T CB 0.873 69.725 68.868 -0.027 0.000 1.093 170 T HN 0.326 nan 8.240 nan 0.000 0.545 171 R N 0.966 121.438 120.500 -0.046 0.000 2.590 171 R HA 0.132 4.379 4.340 -0.155 0.000 0.274 171 R C 0.013 176.281 176.300 -0.053 0.000 1.061 171 R CA 0.026 56.092 56.100 -0.056 0.000 1.081 171 R CB -0.097 30.178 30.300 -0.042 0.000 0.984 171 R HN 0.746 nan 8.270 nan 0.000 0.448 172 D N 1.893 122.255 120.400 -0.063 0.000 2.733 172 D HA -0.203 4.344 4.640 -0.155 0.000 0.232 172 D C 0.971 177.255 176.300 -0.027 0.000 1.161 172 D CA 0.594 54.568 54.000 -0.043 0.000 0.653 172 D CB -0.238 40.550 40.800 -0.021 0.000 1.052 172 D HN 0.390 nan 8.370 nan 0.000 0.424 173 L N 0.163 121.353 121.223 -0.056 0.000 2.127 173 L HA -0.153 4.094 4.340 -0.155 0.000 0.211 173 L C 2.412 179.349 176.870 0.112 0.000 1.089 173 L CA 2.569 57.401 54.840 -0.013 0.000 0.757 173 L CB -0.371 41.630 42.059 -0.095 0.000 0.899 173 L HN 0.202 nan 8.230 nan 0.000 0.434 174 A N -1.712 121.152 122.820 0.073 0.000 2.019 174 A HA -0.209 4.018 4.320 -0.155 0.000 0.219 174 A C 2.513 180.177 177.584 0.134 0.000 1.164 174 A CA 1.736 53.904 52.037 0.219 0.000 0.644 174 A CB -0.872 18.183 19.000 0.091 0.000 0.805 174 A HN 0.531 nan 8.150 nan 0.000 0.449 175 S N -0.744 114.995 115.700 0.064 0.000 2.496 175 S HA 0.006 4.383 4.470 -0.155 0.000 0.224 175 S C 1.657 176.281 174.600 0.040 0.000 0.996 175 S CA 0.965 59.190 58.200 0.042 0.000 0.927 175 S CB -0.509 62.703 63.200 0.021 0.000 0.774 175 S HN 0.709 nan 8.310 nan 0.000 0.524 176 I N -1.699 118.900 120.570 0.047 0.000 3.790 176 I HA 0.594 4.670 4.170 -0.155 0.000 0.305 176 I C 0.449 176.583 176.117 0.029 0.000 1.253 176 I CA -0.244 61.077 61.300 0.035 0.000 1.355 176 I CB 0.379 38.393 38.000 0.025 0.000 1.137 176 I HN 0.221 nan 8.210 nan 0.000 0.435 177 A N 1.789 124.635 122.820 0.044 0.000 2.527 177 A HA 0.879 5.106 4.320 -0.155 0.000 0.293 177 A C -0.714 176.805 177.584 -0.108 0.000 1.117 177 A CA -0.858 51.166 52.037 -0.022 0.000 0.723 177 A CB 1.290 20.274 19.000 -0.027 0.000 1.313 177 A HN 0.388 nan 8.150 nan 0.000 0.411 178 R N 0.465 120.822 120.500 -0.239 0.000 2.807 178 R HA 0.740 4.987 4.340 -0.155 0.000 0.276 178 R C -1.748 174.220 176.300 -0.555 0.000 0.979 178 R CA -0.761 55.079 56.100 -0.434 0.000 0.928 178 R CB 1.303 31.469 30.300 -0.222 0.000 1.191 178 R HN 0.549 nan 8.270 nan 0.000 0.471 179 L N 2.536 123.282 121.223 -0.795 0.000 2.313 179 L HA 0.373 4.620 4.340 -0.155 0.000 0.282 179 L C -0.571 176.133 176.870 -0.277 0.000 1.092 179 L CA 0.025 54.542 54.840 -0.538 0.000 0.831 179 L CB 0.491 42.225 42.059 -0.543 0.000 1.159 179 L HN 0.573 nan 8.230 nan 0.000 0.442 180 R N 5.213 125.602 120.500 -0.185 0.000 2.589 180 R HA 0.487 4.734 4.340 -0.155 0.000 0.293 180 R C -0.860 175.360 176.300 -0.133 0.000 0.963 180 R CA -0.862 55.156 56.100 -0.136 0.000 0.905 180 R CB 2.020 32.260 30.300 -0.099 0.000 1.144 180 R HN 0.706 nan 8.270 nan 0.000 0.459 181 I N 1.132 121.600 120.570 -0.169 0.000 2.353 181 I HA 0.250 4.327 4.170 -0.155 0.000 0.293 181 I C 0.545 176.586 176.117 -0.128 0.000 0.992 181 I CA 0.607 61.764 61.300 -0.239 0.000 1.268 181 I CB 1.230 38.915 38.000 -0.524 0.000 1.387 181 I HN 0.917 nan 8.210 nan 0.000 0.478 182 A N 4.742 127.507 122.820 -0.092 0.000 3.021 182 A HA -0.262 3.965 4.320 -0.155 0.000 0.257 182 A C 0.397 178.029 177.584 0.080 0.000 1.277 182 A CA 1.419 53.480 52.037 0.040 0.000 1.012 182 A CB -1.857 17.217 19.000 0.124 0.000 1.147 182 A HN 0.709 nan 8.150 nan 0.000 0.861 183 K N -0.596 119.816 120.400 0.021 0.000 2.507 183 K HA 0.561 4.788 4.320 -0.155 0.000 0.252 183 K C 0.419 177.019 176.600 -0.001 0.000 0.943 183 K CA 0.136 56.432 56.287 0.016 0.000 0.808 183 K CB 1.275 33.772 32.500 -0.005 0.000 1.142 183 K HN 0.723 nan 8.250 nan 0.000 0.426 184 G N 1.751 110.555 108.800 0.007 0.000 3.257 184 G HA2 0.460 4.327 3.960 -0.155 0.000 0.205 184 G HA3 0.460 4.327 3.960 -0.155 0.000 0.205 184 G C 0.393 175.288 174.900 -0.009 0.000 1.234 184 G CA -0.235 44.861 45.100 -0.007 0.000 0.918 184 G HN 0.650 nan 8.290 nan 0.000 0.602 185 G N -0.892 107.901 108.800 -0.012 0.000 2.800 185 G HA2 0.254 4.121 3.960 -0.155 0.000 0.190 185 G HA3 0.254 4.121 3.960 -0.155 0.000 0.190 185 G C -0.143 174.752 174.900 -0.008 0.000 1.468 185 G CA 1.725 46.818 45.100 -0.011 0.000 0.840 185 G HN 1.132 nan 8.290 nan 0.000 0.588 186 V N 0.406 120.315 119.914 -0.008 0.000 2.443 186 V HA 0.424 4.451 4.120 -0.155 0.000 0.293 186 V C -0.055 176.035 176.094 -0.008 0.000 1.021 186 V CA -0.685 61.611 62.300 -0.007 0.000 0.848 186 V CB 1.244 33.062 31.823 -0.007 0.000 0.998 186 V HN 0.651 nan 8.190 nan 0.000 0.424 187 N N 2.530 121.226 118.700 -0.007 0.000 2.800 187 N HA -0.158 4.489 4.740 -0.155 0.000 0.250 187 N C 0.165 175.668 175.510 -0.012 0.000 1.078 187 N CA 1.305 54.350 53.050 -0.010 0.000 0.804 187 N CB -0.488 37.991 38.487 -0.013 0.000 1.135 187 N HN 0.875 nan 8.380 nan 0.000 0.565 188 D N 0.292 120.689 120.400 -0.005 0.000 2.670 188 D HA 0.137 4.684 4.640 -0.155 0.000 0.255 188 D C 0.045 176.356 176.300 0.018 0.000 1.286 188 D CA -0.262 53.736 54.000 -0.003 0.000 0.830 188 D CB 0.050 40.849 40.800 -0.002 0.000 1.065 188 D HN 0.155 nan 8.370 nan 0.000 0.486 189 N N 0.568 119.281 118.700 0.021 0.000 2.453 189 N HA 0.054 4.700 4.740 -0.155 0.000 0.253 189 N C -0.202 175.356 175.510 0.080 0.000 1.252 189 N CA -0.141 52.945 53.050 0.059 0.000 0.917 189 N CB 0.538 39.054 38.487 0.048 0.000 1.117 189 N HN 0.061 nan 8.380 nan 0.000 0.442 190 F N 1.146 121.099 119.950 0.004 0.000 2.538 190 F HA 0.026 4.484 4.527 -0.115 0.000 0.371 190 F C 0.479 176.287 175.800 0.012 0.000 1.087 190 F CA 0.124 58.130 58.000 0.009 0.000 1.250 190 F CB 0.366 39.383 39.000 0.029 0.000 1.110 190 F HN 0.285 nan 8.300 nan 0.000 0.570 191 Q N 5.014 124.472 119.800 -0.570 0.000 2.400 191 Q HA 0.588 4.835 4.340 -0.155 0.000 0.255 191 Q C 0.160 175.834 176.000 -0.542 0.000 1.008 191 Q CA -0.243 55.325 55.803 -0.392 0.000 0.841 191 Q CB 1.487 30.061 28.738 -0.275 0.000 1.220 191 Q HN 1.029 nan 8.270 nan 0.000 0.474 192 G N 0.443 109.150 108.800 -0.154 0.000 2.291 192 G HA2 0.003 3.870 3.960 -0.155 0.000 0.249 192 G HA3 0.003 3.870 3.960 -0.155 0.000 0.249 192 G C -1.539 173.513 174.900 0.253 0.000 1.340 192 G CA -0.814 44.273 45.100 -0.022 0.000 1.017 192 G HN 0.364 nan 8.290 nan 0.000 0.470 193 V N 0.793 120.832 119.914 0.208 0.000 2.628 193 V HA 0.798 4.825 4.120 -0.155 0.000 0.306 193 V C 0.204 176.416 176.094 0.196 0.000 1.045 193 V CA -0.597 61.795 62.300 0.154 0.000 0.905 193 V CB 1.361 33.167 31.823 -0.028 0.000 0.997 193 V HN 0.712 nan 8.190 nan 0.000 0.436 194 L N 3.468 124.855 121.223 0.272 0.000 2.341 194 L HA 0.741 4.988 4.340 -0.155 0.000 0.267 194 L C -0.511 176.638 176.870 0.464 0.000 1.009 194 L CA -0.405 54.611 54.840 0.294 0.000 0.819 194 L CB 2.141 44.346 42.059 0.244 0.000 1.323 194 L HN 0.678 nan 8.230 nan 0.000 0.425 195 Q N 1.476 121.553 119.800 0.461 0.000 2.353 195 Q HA 0.280 4.527 4.340 -0.155 0.000 0.275 195 Q C -1.042 175.137 176.000 0.299 0.000 1.029 195 Q CA -0.566 55.454 55.803 0.362 0.000 0.848 195 Q CB 1.917 30.760 28.738 0.175 0.000 1.390 195 Q HN 0.715 nan 8.270 nan 0.000 0.401 196 N N 0.931 119.821 118.700 0.317 0.000 2.714 196 N HA -0.165 4.481 4.740 -0.155 0.000 0.253 196 N C -1.035 174.560 175.510 0.142 0.000 1.024 196 N CA 0.275 53.447 53.050 0.203 0.000 0.726 196 N CB -0.614 37.935 38.487 0.104 0.000 0.908 196 N HN 0.195 nan 8.380 nan 0.000 0.542 197 V N 1.465 121.473 119.914 0.157 0.000 2.372 197 V HA 0.252 4.279 4.120 -0.155 0.000 0.261 197 V C 0.663 176.728 176.094 -0.048 0.000 1.055 197 V CA 0.343 62.629 62.300 -0.023 0.000 0.930 197 V CB 0.693 32.424 31.823 -0.153 0.000 1.031 197 V HN 0.221 nan 8.190 nan 0.000 0.479 198 R N 3.985 124.427 120.500 -0.096 0.000 2.574 198 R HA 0.519 4.766 4.340 -0.155 0.000 0.288 198 R C -1.422 174.807 176.300 -0.117 0.000 1.004 198 R CA -0.614 55.483 56.100 -0.005 0.000 0.895 198 R CB 2.258 32.584 30.300 0.044 0.000 1.191 198 R HN 0.476 nan 8.270 nan 0.000 0.444 199 F N 1.773 121.761 119.950 0.063 0.000 2.396 199 F HA 0.392 4.892 4.527 -0.045 0.000 0.343 199 F C 0.318 176.084 175.800 -0.057 0.000 1.104 199 F CA -0.414 57.550 58.000 -0.061 0.000 1.161 199 F CB 1.490 40.455 39.000 -0.058 0.000 1.146 199 F HN 0.022 nan 8.300 nan 0.000 0.522 200 V N 4.393 124.228 119.914 -0.132 0.000 2.638 200 V HA 0.462 4.489 4.120 -0.155 0.000 0.306 200 V C -0.756 175.146 176.094 -0.319 0.000 1.052 200 V CA -1.059 61.189 62.300 -0.087 0.000 0.885 200 V CB 1.826 33.644 31.823 -0.009 0.000 0.999 200 V HN 0.484 nan 8.190 nan 0.000 0.424 201 F N 1.150 121.235 119.950 0.224 0.000 2.561 201 F HA 0.728 5.166 4.527 -0.148 0.000 0.321 201 F C 1.124 176.999 175.800 0.125 0.000 1.065 201 F CA 0.098 58.213 58.000 0.192 0.000 0.934 201 F CB 2.102 41.221 39.000 0.199 0.000 1.215 201 F HN 0.734 nan 8.300 nan 0.000 0.471 202 G N 1.270 110.246 108.800 0.293 0.000 2.160 202 G HA2 -0.181 3.686 3.960 -0.155 0.000 0.251 202 G HA3 -0.181 3.686 3.960 -0.155 0.000 0.251 202 G C -0.295 174.665 174.900 0.101 0.000 1.008 202 G CA 0.345 45.548 45.100 0.172 0.000 0.724 202 G HN 0.805 nan 8.290 nan 0.000 0.514 203 T N -0.775 113.828 114.554 0.081 0.000 2.883 203 T HA 0.786 5.043 4.350 -0.155 0.000 0.296 203 T C 0.062 174.721 174.700 -0.069 0.000 1.117 203 T CA -0.030 62.071 62.100 0.001 0.000 1.006 203 T CB 2.164 71.020 68.868 -0.020 0.000 1.191 203 T HN 1.023 nan 8.240 nan 0.000 0.508 204 T N -1.638 112.818 114.554 -0.164 0.000 2.940 204 T HA 0.517 4.774 4.350 -0.155 0.000 0.288 204 T C -2.209 172.252 174.700 -0.399 0.000 1.033 204 T CA -2.217 59.671 62.100 -0.354 0.000 1.033 204 T CB 1.376 70.090 68.868 -0.256 0.000 1.079 204 T HN 0.152 nan 8.240 nan 0.000 0.496 205 P HA -0.163 nan 4.420 nan 0.000 0.215 205 P C 1.508 178.541 177.300 -0.445 0.000 1.157 205 P CA 1.349 64.130 63.100 -0.532 0.000 0.874 205 P CB 0.077 31.395 31.700 -0.636 0.000 0.790 206 E N -0.094 119.892 120.200 -0.357 0.000 2.070 206 E HA -0.275 3.982 4.350 -0.155 0.000 0.197 206 E C 1.421 177.910 176.600 -0.186 0.000 1.004 206 E CA 1.716 57.970 56.400 -0.242 0.000 0.805 206 E CB -0.608 28.995 29.700 -0.162 0.000 0.744 206 E HN 0.144 nan 8.360 nan 0.000 0.451 207 D N 0.747 121.047 120.400 -0.166 0.000 2.092 207 D HA -0.173 4.374 4.640 -0.155 0.000 0.193 207 D C 2.098 178.328 176.300 -0.117 0.000 0.994 207 D CA 1.048 54.977 54.000 -0.118 0.000 0.828 207 D CB -0.255 40.486 40.800 -0.098 0.000 0.963 207 D HN 0.262 nan 8.370 nan 0.000 0.450 208 I N 1.026 121.510 120.570 -0.144 0.000 2.118 208 I HA -0.238 3.839 4.170 -0.155 0.000 0.241 208 I C 2.639 178.681 176.117 -0.125 0.000 1.070 208 I CA 0.949 62.174 61.300 -0.125 0.000 1.327 208 I CB -1.132 36.784 38.000 -0.140 0.000 1.034 208 I HN 0.064 nan 8.210 nan 0.000 0.405 209 L N -0.213 120.905 121.223 -0.176 0.000 1.994 209 L HA -0.201 4.046 4.340 -0.155 0.000 0.208 209 L C 2.781 179.590 176.870 -0.101 0.000 1.071 209 L CA 1.296 56.044 54.840 -0.154 0.000 0.745 209 L CB -0.679 41.243 42.059 -0.228 0.000 0.892 209 L HN 0.170 nan 8.230 nan 0.000 0.431 210 R N 0.773 121.213 120.500 -0.100 0.000 2.113 210 R HA -0.226 4.020 4.340 -0.155 0.000 0.244 210 R C 1.879 178.146 176.300 -0.056 0.000 1.142 210 R CA 2.052 58.110 56.100 -0.069 0.000 0.953 210 R CB -0.634 29.626 30.300 -0.066 0.000 0.860 210 R HN 0.568 nan 8.270 nan 0.000 0.438 211 N N 0.415 119.079 118.700 -0.059 0.000 2.461 211 N HA -0.078 4.569 4.740 -0.155 0.000 0.188 211 N C 0.660 176.145 175.510 -0.042 0.000 1.134 211 N CA 0.814 53.837 53.050 -0.046 0.000 0.878 211 N CB 0.252 38.714 38.487 -0.042 0.000 0.972 211 N HN 0.103 nan 8.380 nan 0.000 0.456 212 K N -0.754 119.618 120.400 -0.046 0.000 2.372 212 K HA 0.250 4.477 4.320 -0.155 0.000 0.200 212 K C 0.324 176.905 176.600 -0.032 0.000 1.022 212 K CA 0.300 56.564 56.287 -0.038 0.000 1.125 212 K CB 0.408 32.885 32.500 -0.038 0.000 0.855 212 K HN 0.319 nan 8.250 nan 0.000 0.524 213 G N 1.390 110.171 108.800 -0.033 0.000 2.131 213 G HA2 -0.239 3.628 3.960 -0.155 0.000 0.223 213 G HA3 -0.239 3.628 3.960 -0.155 0.000 0.223 213 G C 0.217 175.104 174.900 -0.022 0.000 0.990 213 G CA -0.314 44.771 45.100 -0.025 0.000 0.671 213 G HN 0.307 nan 8.290 nan 0.000 0.521 214 c N 1.005 119.588 118.600 -0.029 0.000 2.534 214 c HA 0.788 5.265 4.570 -0.155 0.000 0.385 214 c C 1.268 175.344 174.090 -0.023 0.000 1.264 214 c CA 0.010 56.325 56.329 -0.023 0.000 2.342 214 c CB 1.208 43.700 42.510 -0.030 0.000 2.564 214 c HN 0.587 nan 8.230 nan 0.000 0.603 215 S N 0.000 115.693 115.700 -0.012 0.000 2.498 215 S HA 0.000 4.377 4.470 -0.155 0.000 0.327 215 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 215 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 215 S HN 0.000 nan 8.310 nan 0.000 0.517