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 3dni_1_A DATA FIRST_RESID 1 DATA SEQUENCE LKIAAFNIRT FGETKMSNAT LASYIVRIVR RYDIVLIQEV RDSHLVAVGK DATA SEQUENCE LLDYLNQDDP NTYHYVVSEP LGRNSYKERY LFLFRPNKVS VLDTYQYDDG DATA SEQUENCE CXXCGNDSFS REPAVVKFSS HSTKVKEFAI VALHSAPSDA VAEINSLYDV DATA SEQUENCE YLDVQQKWHL NDVMLMGDFN ADcSYVTSSQ WSSIRLRTSS TFQWLIPDSA DATA SEQUENCE DTTATSTNcA YDRIVVAGSL LQSSVVPGSA APFDFQAAYG LSNEMALAIS DATA SEQUENCE DHYPVEVTLT 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.894 176.870 0.041 0.000 1.165 1 L CA 0.000 54.861 54.840 0.035 0.000 0.813 1 L CB 0.000 42.087 42.059 0.046 0.000 0.961 2 K N 4.678 125.126 120.400 0.080 0.000 2.450 2 K HA 0.788 5.109 4.320 0.002 0.000 0.257 2 K C -1.532 175.176 176.600 0.181 0.000 0.953 2 K CA -0.337 56.035 56.287 0.140 0.000 0.844 2 K CB 1.101 33.714 32.500 0.187 0.000 1.103 2 K HN 0.604 nan 8.250 nan 0.000 0.429 3 I N 3.089 123.695 120.570 0.060 0.000 2.474 3 I HA 0.636 4.807 4.170 0.002 0.000 0.294 3 I C -0.487 175.470 176.117 -0.267 0.000 1.005 3 I CA -0.829 60.445 61.300 -0.043 0.000 1.113 3 I CB 2.087 40.072 38.000 -0.025 0.000 1.289 3 I HN 0.662 nan 8.210 nan 0.000 0.436 4 A N 4.271 126.847 122.820 -0.407 0.000 2.556 4 A HA 0.952 5.273 4.320 0.002 0.000 0.294 4 A C -1.296 176.142 177.584 -0.243 0.000 1.091 4 A CA -0.683 51.030 52.037 -0.541 0.000 0.704 4 A CB 1.845 20.058 19.000 -1.313 0.000 1.300 4 A HN 0.790 nan 8.150 nan 0.000 0.406 5 A N 0.765 123.496 122.820 -0.148 0.000 2.330 5 A HA 0.760 5.082 4.320 0.002 0.000 0.313 5 A C -1.515 176.120 177.584 0.085 0.000 1.124 5 A CA -0.339 51.673 52.037 -0.042 0.000 0.774 5 A CB 0.664 19.638 19.000 -0.044 0.000 1.198 5 A HN 1.500 nan 8.150 nan 0.000 0.465 6 F N 3.351 123.244 119.950 -0.095 0.000 2.562 6 F HA 0.456 4.984 4.527 0.001 0.000 0.319 6 F C -0.749 174.992 175.800 -0.098 0.000 1.154 6 F CA -1.640 56.335 58.000 -0.042 0.000 0.931 6 F CB 1.858 40.855 39.000 -0.005 0.000 1.198 6 F HN 0.558 nan 8.300 nan 0.000 0.444 7 N N 7.127 125.853 118.700 0.044 0.000 2.439 7 N HA 0.300 5.042 4.740 0.002 0.000 0.249 7 N C -1.066 174.189 175.510 -0.425 0.000 1.003 7 N CA -0.136 52.733 53.050 -0.302 0.000 0.942 7 N CB 0.378 38.548 38.487 -0.528 0.000 1.115 7 N HN 0.608 nan 8.380 nan 0.000 0.505 8 I N 3.190 123.433 120.570 -0.545 0.000 2.306 8 I HA 0.232 4.403 4.170 0.002 0.000 0.288 8 I C 0.976 176.994 176.117 -0.166 0.000 1.036 8 I CA -0.851 60.144 61.300 -0.508 0.000 1.221 8 I CB 0.710 38.364 38.000 -0.576 0.000 1.385 8 I HN 0.304 nan 8.210 nan 0.000 0.472 9 R N 5.603 126.060 120.500 -0.072 0.000 2.504 9 R HA -0.024 4.317 4.340 0.002 0.000 0.291 9 R C 0.159 176.474 176.300 0.025 0.000 0.974 9 R CA 0.626 56.732 56.100 0.011 0.000 1.077 9 R CB 0.112 30.456 30.300 0.073 0.000 0.926 9 R HN 0.813 nan 8.270 nan 0.000 0.407 10 T N 3.810 118.390 114.554 0.044 0.000 3.720 10 T HA -0.276 4.075 4.350 0.002 0.000 0.381 10 T C -0.062 174.653 174.700 0.025 0.000 0.763 10 T CA 0.998 63.126 62.100 0.046 0.000 1.957 10 T CB -1.689 67.201 68.868 0.036 0.000 1.767 10 T HN 0.551 nan 8.240 nan 0.000 0.743 11 F N 1.883 121.774 119.950 -0.099 0.000 2.571 11 F HA 0.475 5.004 4.527 0.002 0.000 0.384 11 F C 0.957 176.708 175.800 -0.082 0.000 1.058 11 F CA 1.187 59.118 58.000 -0.115 0.000 1.200 11 F CB -0.051 38.854 39.000 -0.158 0.000 1.077 11 F HN 0.493 nan 8.300 nan 0.000 0.558 12 G N 4.636 113.030 108.800 -0.677 0.000 2.494 12 G HA2 0.105 4.066 3.960 0.002 0.000 0.308 12 G HA3 0.105 4.066 3.960 0.002 0.000 0.308 12 G C -0.083 174.548 174.900 -0.447 0.000 1.263 12 G CA -0.409 44.403 45.100 -0.480 0.000 0.840 12 G HN 0.460 nan 8.290 nan 0.000 0.479 13 E N -0.552 119.507 120.200 -0.234 0.000 2.038 13 E HA -0.142 4.209 4.350 0.002 0.000 0.195 13 E C 2.590 179.103 176.600 -0.146 0.000 1.000 13 E CA 2.032 58.334 56.400 -0.163 0.000 0.803 13 E CB -0.215 29.436 29.700 -0.081 0.000 0.750 13 E HN 0.412 nan 8.360 nan 0.000 0.448 14 T N 1.113 115.596 114.554 -0.118 0.000 2.665 14 T HA -0.222 4.129 4.350 0.002 0.000 0.268 14 T C 1.848 176.486 174.700 -0.104 0.000 1.035 14 T CA 1.626 63.675 62.100 -0.085 0.000 1.151 14 T CB -0.168 68.664 68.868 -0.059 0.000 0.862 14 T HN 0.118 nan 8.240 nan 0.000 0.438 15 K N 0.203 120.509 120.400 -0.157 0.000 2.026 15 K HA -0.035 4.286 4.320 0.002 0.000 0.208 15 K C 2.213 178.708 176.600 -0.176 0.000 1.048 15 K CA 1.147 57.338 56.287 -0.160 0.000 0.929 15 K CB -0.116 32.266 32.500 -0.197 0.000 0.713 15 K HN 0.146 nan 8.250 nan 0.000 0.439 16 M N 0.660 120.099 119.600 -0.269 0.000 2.460 16 M HA -0.045 4.437 4.480 0.002 0.000 0.263 16 M C 1.792 178.048 176.300 -0.074 0.000 1.071 16 M CA 1.149 56.324 55.300 -0.208 0.000 1.096 16 M CB -0.344 32.094 32.600 -0.270 0.000 1.408 16 M HN 0.020 nan 8.290 nan 0.000 0.463 17 S N 0.514 116.177 115.700 -0.063 0.000 2.527 17 S HA 0.026 4.497 4.470 0.002 0.000 0.222 17 S C 0.926 175.528 174.600 0.004 0.000 0.985 17 S CA -0.002 58.190 58.200 -0.013 0.000 0.921 17 S CB -0.191 62.992 63.200 -0.028 0.000 0.772 17 S HN 0.440 nan 8.310 nan 0.000 0.529 18 N N 1.501 120.193 118.700 -0.012 0.000 2.420 18 N HA 0.313 5.055 4.740 0.002 0.000 0.249 18 N C 0.695 176.216 175.510 0.019 0.000 1.033 18 N CA 0.036 53.090 53.050 0.007 0.000 0.944 18 N CB 1.386 39.874 38.487 0.002 0.000 1.113 18 N HN 0.116 nan 8.380 nan 0.000 0.502 19 A N 3.267 126.117 122.820 0.050 0.000 1.933 19 A HA -0.120 4.202 4.320 0.002 0.000 0.218 19 A C 1.888 179.495 177.584 0.038 0.000 1.175 19 A CA 1.766 53.850 52.037 0.079 0.000 0.628 19 A CB -0.536 18.526 19.000 0.104 0.000 0.814 19 A HN 0.707 nan 8.150 nan 0.000 0.444 20 T N 0.125 114.708 114.554 0.048 0.000 2.746 20 T HA -0.094 4.257 4.350 0.002 0.000 0.267 20 T C 1.733 176.514 174.700 0.134 0.000 1.039 20 T CA 1.413 63.559 62.100 0.077 0.000 1.142 20 T CB -0.267 68.666 68.868 0.110 0.000 0.866 20 T HN 0.198 nan 8.240 nan 0.000 0.444 21 L N 1.266 122.546 121.223 0.095 0.000 2.027 21 L HA 0.160 4.502 4.340 0.002 0.000 0.206 21 L C 2.838 179.722 176.870 0.023 0.000 1.074 21 L CA 1.485 56.381 54.840 0.092 0.000 0.745 21 L CB -1.477 40.604 42.059 0.038 0.000 0.898 21 L HN 0.256 nan 8.230 nan 0.000 0.433 22 A N -1.427 121.342 122.820 -0.086 0.000 1.940 22 A HA -0.266 4.055 4.320 0.002 0.000 0.219 22 A C 2.610 179.989 177.584 -0.343 0.000 1.176 22 A CA 2.120 53.986 52.037 -0.286 0.000 0.631 22 A CB -0.922 17.790 19.000 -0.480 0.000 0.814 22 A HN 0.494 nan 8.150 nan 0.000 0.446 23 S N -1.611 113.961 115.700 -0.214 0.000 2.356 23 S HA -0.201 4.270 4.470 0.002 0.000 0.223 23 S C 1.945 176.394 174.600 -0.251 0.000 1.032 23 S CA 1.676 59.740 58.200 -0.226 0.000 1.005 23 S CB -0.632 62.447 63.200 -0.201 0.000 0.867 23 S HN 0.564 nan 8.310 nan 0.000 0.449 24 Y N 1.486 121.718 120.300 -0.113 0.000 2.242 24 Y HA 0.118 4.669 4.550 0.002 0.000 0.291 24 Y C 2.227 178.093 175.900 -0.055 0.000 1.137 24 Y CA 1.092 59.128 58.100 -0.108 0.000 1.181 24 Y CB -0.413 38.010 38.460 -0.061 0.000 0.989 24 Y HN 0.278 nan 8.280 nan 0.000 0.527 25 I N -1.290 119.335 120.570 0.090 0.000 2.179 25 I HA -0.305 3.866 4.170 0.002 0.000 0.242 25 I C 2.161 178.291 176.117 0.022 0.000 1.088 25 I CA 1.104 62.450 61.300 0.077 0.000 1.357 25 I CB -0.645 37.382 38.000 0.045 0.000 1.051 25 I HN -0.009 nan 8.210 nan 0.000 0.409 26 V N 0.714 120.579 119.914 -0.082 0.000 2.287 26 V HA -0.329 3.792 4.120 0.002 0.000 0.248 26 V C 2.630 178.698 176.094 -0.042 0.000 1.053 26 V CA 2.107 64.352 62.300 -0.093 0.000 1.027 26 V CB -0.777 30.970 31.823 -0.128 0.000 0.646 26 V HN 0.371 nan 8.190 nan 0.000 0.447 27 R N 0.029 120.504 120.500 -0.042 0.000 2.097 27 R HA -0.171 4.171 4.340 0.002 0.000 0.236 27 R C 2.161 178.486 176.300 0.041 0.000 1.135 27 R CA 2.124 58.210 56.100 -0.023 0.000 0.934 27 R CB -0.556 29.686 30.300 -0.096 0.000 0.846 27 R HN 0.494 nan 8.270 nan 0.000 0.431 28 I N -0.416 120.231 120.570 0.128 0.000 2.127 28 I HA -0.326 3.845 4.170 0.002 0.000 0.241 28 I C 2.206 178.352 176.117 0.048 0.000 1.075 28 I CA 1.413 62.800 61.300 0.144 0.000 1.334 28 I CB -0.365 37.783 38.000 0.247 0.000 1.040 28 I HN 0.070 nan 8.210 nan 0.000 0.405 29 V N 0.797 120.767 119.914 0.094 0.000 2.282 29 V HA -0.312 3.809 4.120 0.002 0.000 0.249 29 V C 2.443 178.549 176.094 0.020 0.000 1.057 29 V CA 1.950 64.297 62.300 0.079 0.000 1.032 29 V CB -0.751 31.022 31.823 -0.083 0.000 0.645 29 V HN 0.384 nan 8.190 nan 0.000 0.447 30 R N -0.478 120.008 120.500 -0.023 0.000 2.293 30 R HA -0.082 4.259 4.340 0.002 0.000 0.219 30 R C 2.270 178.520 176.300 -0.084 0.000 1.091 30 R CA 0.721 56.857 56.100 0.059 0.000 1.004 30 R CB -0.269 30.066 30.300 0.058 0.000 0.865 30 R HN 0.528 nan 8.270 nan 0.000 0.469 31 R N -0.695 119.590 120.500 -0.359 0.000 2.235 31 R HA -0.029 4.312 4.340 0.002 0.000 0.213 31 R C -0.159 175.710 176.300 -0.719 0.000 1.059 31 R CA 0.775 56.473 56.100 -0.669 0.000 0.997 31 R CB 0.155 29.776 30.300 -1.132 0.000 0.884 31 R HN 0.098 nan 8.270 nan 0.000 0.462 32 Y N -0.719 119.615 120.300 0.057 0.000 2.524 32 Y HA 0.203 4.754 4.550 0.002 0.000 0.344 32 Y C 0.787 176.772 175.900 0.142 0.000 1.012 32 Y CA -1.667 56.476 58.100 0.072 0.000 1.068 32 Y CB 1.128 39.626 38.460 0.064 0.000 1.249 32 Y HN -0.219 nan 8.280 nan 0.000 0.468 33 D N 0.878 121.428 120.400 0.250 0.000 2.213 33 D HA 0.112 4.753 4.640 0.002 0.000 0.205 33 D C 0.043 176.474 176.300 0.218 0.000 0.961 33 D CA 1.481 55.575 54.000 0.158 0.000 0.853 33 D CB 0.787 41.636 40.800 0.081 0.000 0.967 33 D HN 0.345 nan 8.370 nan 0.000 0.496 34 I N 0.910 121.611 120.570 0.219 0.000 2.499 34 I HA 0.274 4.445 4.170 0.002 0.000 0.288 34 I C -1.008 175.240 176.117 0.218 0.000 1.048 34 I CA -0.881 60.537 61.300 0.198 0.000 1.062 34 I CB 3.313 41.283 38.000 -0.051 0.000 1.238 34 I HN -0.333 nan 8.210 nan 0.000 0.426 35 V N 7.517 127.590 119.914 0.265 0.000 2.686 35 V HA 0.525 4.646 4.120 0.002 0.000 0.306 35 V C -1.485 174.658 176.094 0.082 0.000 1.065 35 V CA -0.666 61.716 62.300 0.135 0.000 0.894 35 V CB 2.347 34.274 31.823 0.172 0.000 1.004 35 V HN 0.571 nan 8.190 nan 0.000 0.424 36 L N 7.957 129.141 121.223 -0.064 0.000 2.264 36 L HA 0.666 5.007 4.340 0.002 0.000 0.289 36 L C -0.687 176.070 176.870 -0.188 0.000 1.044 36 L CA 0.387 55.044 54.840 -0.306 0.000 0.807 36 L CB 0.953 42.739 42.059 -0.456 0.000 1.192 36 L HN 0.630 nan 8.230 nan 0.000 0.425 37 I N 5.157 125.588 120.570 -0.232 0.000 2.377 37 I HA 0.403 4.575 4.170 0.002 0.000 0.293 37 I C -0.234 175.752 176.117 -0.218 0.000 0.987 37 I CA -0.439 60.713 61.300 -0.247 0.000 1.185 37 I CB 1.584 39.348 38.000 -0.392 0.000 1.341 37 I HN 0.684 nan 8.210 nan 0.000 0.455 38 Q N 3.418 123.085 119.800 -0.222 0.000 2.378 38 Q HA 0.422 4.764 4.340 0.002 0.000 0.276 38 Q C -0.397 175.457 176.000 -0.244 0.000 1.083 38 Q CA -0.875 54.822 55.803 -0.177 0.000 0.856 38 Q CB 1.710 30.358 28.738 -0.151 0.000 1.383 38 Q HN 0.555 nan 8.270 nan 0.000 0.458 39 E N -0.561 119.526 120.200 -0.188 0.000 2.442 39 E HA -0.157 4.194 4.350 0.002 0.000 0.256 39 E C -1.541 175.041 176.600 -0.030 0.000 1.095 39 E CA -0.179 56.163 56.400 -0.097 0.000 0.747 39 E CB -0.969 28.648 29.700 -0.139 0.000 1.310 39 E HN 0.300 nan 8.360 nan 0.000 0.396 40 V N 2.223 122.102 119.914 -0.057 0.000 2.356 40 V HA 0.198 4.319 4.120 0.002 0.000 0.258 40 V C 0.893 176.990 176.094 0.006 0.000 1.065 40 V CA 0.398 62.737 62.300 0.065 0.000 0.935 40 V CB 0.838 32.655 31.823 -0.010 0.000 1.061 40 V HN 0.223 nan 8.190 nan 0.000 0.484 41 R N 3.563 124.083 120.500 0.034 0.000 2.522 41 R HA 0.382 4.723 4.340 0.002 0.000 0.290 41 R C -0.746 175.534 176.300 -0.034 0.000 1.216 41 R CA -0.262 55.803 56.100 -0.059 0.000 1.250 41 R CB 0.369 30.635 30.300 -0.058 0.000 1.143 41 R HN 0.697 nan 8.270 nan 0.000 0.553 42 D N 0.110 120.488 120.400 -0.038 0.000 2.584 42 D HA 0.103 4.744 4.640 0.002 0.000 0.238 42 D C 0.290 176.549 176.300 -0.067 0.000 1.302 42 D CA -0.109 53.881 54.000 -0.017 0.000 0.884 42 D CB 0.887 41.715 40.800 0.048 0.000 1.456 42 D HN 0.069 nan 8.370 nan 0.000 0.528 43 S N 0.432 116.048 115.700 -0.141 0.000 2.383 43 S HA -0.143 4.328 4.470 0.002 0.000 0.229 43 S C 1.165 175.431 174.600 -0.556 0.000 1.030 43 S CA 0.907 58.883 58.200 -0.373 0.000 1.002 43 S CB -0.136 62.740 63.200 -0.541 0.000 0.829 43 S HN 0.594 nan 8.310 nan 0.000 0.467 44 H N -0.290 118.780 119.070 -0.000 0.000 2.528 44 H HA 0.307 4.864 4.556 0.002 0.000 0.282 44 H C -0.017 175.323 175.328 0.019 0.000 1.097 44 H CA -0.256 55.797 56.048 0.009 0.000 1.121 44 H CB 0.400 30.163 29.762 0.002 0.000 1.590 44 H HN 0.069 nan 8.280 nan 0.000 0.553 45 L N 0.873 122.135 121.223 0.066 0.000 4.232 45 L HA -0.255 4.086 4.340 0.002 0.000 0.415 45 L C 1.436 178.346 176.870 0.067 0.000 1.168 45 L CA 0.263 55.146 54.840 0.071 0.000 0.966 45 L CB -2.072 40.037 42.059 0.082 0.000 2.052 45 L HN 0.144 nan 8.230 nan 0.000 0.887 46 V N -1.215 118.738 119.914 0.065 0.000 2.323 46 V HA -0.236 3.885 4.120 0.002 0.000 0.244 46 V C 2.425 178.526 176.094 0.012 0.000 1.041 46 V CA 2.076 64.398 62.300 0.036 0.000 1.025 46 V CB -0.496 31.345 31.823 0.029 0.000 0.656 46 V HN 0.655 nan 8.190 nan 0.000 0.451 47 A N -0.253 122.560 122.820 -0.012 0.000 1.898 47 A HA -0.145 4.176 4.320 0.002 0.000 0.216 47 A C 2.381 180.018 177.584 0.089 0.000 1.181 47 A CA 1.937 53.925 52.037 -0.080 0.000 0.620 47 A CB -0.689 18.113 19.000 -0.330 0.000 0.819 47 A HN 0.317 nan 8.150 nan 0.000 0.442 48 V N -0.037 119.974 119.914 0.161 0.000 2.332 48 V HA -0.208 3.913 4.120 0.002 0.000 0.248 48 V C 2.776 178.857 176.094 -0.021 0.000 1.055 48 V CA 2.055 64.419 62.300 0.106 0.000 1.038 48 V CB -1.363 30.475 31.823 0.025 0.000 0.651 48 V HN 0.621 nan 8.190 nan 0.000 0.450 49 G N -0.543 108.253 108.800 -0.007 0.000 2.408 49 G HA2 -0.184 3.777 3.960 0.002 0.000 0.217 49 G HA3 -0.184 3.777 3.960 0.002 0.000 0.217 49 G C 1.636 176.548 174.900 0.020 0.000 1.150 49 G CA 0.493 45.582 45.100 -0.018 0.000 0.776 49 G HN 0.454 nan 8.290 nan 0.000 0.542 50 K N -0.375 120.056 120.400 0.052 0.000 2.097 50 K HA -0.011 4.310 4.320 0.002 0.000 0.206 50 K C 2.356 179.088 176.600 0.219 0.000 1.049 50 K CA 0.848 57.202 56.287 0.112 0.000 0.933 50 K CB -0.279 32.280 32.500 0.098 0.000 0.717 50 K HN 0.292 nan 8.250 nan 0.000 0.442 51 L N 1.472 122.787 121.223 0.154 0.000 2.056 51 L HA -0.103 4.238 4.340 0.002 0.000 0.207 51 L C 1.969 178.894 176.870 0.091 0.000 1.078 51 L CA 1.409 56.330 54.840 0.135 0.000 0.749 51 L CB -0.330 41.822 42.059 0.156 0.000 0.901 51 L HN 0.090 nan 8.230 nan 0.000 0.433 52 L N -0.701 120.530 121.223 0.014 0.000 2.141 52 L HA -0.184 4.158 4.340 0.002 0.000 0.209 52 L C 2.190 179.093 176.870 0.054 0.000 1.094 52 L CA 0.922 55.754 54.840 -0.012 0.000 0.763 52 L CB -0.763 41.226 42.059 -0.117 0.000 0.908 52 L HN 0.316 nan 8.230 nan 0.000 0.437 53 D N -0.390 120.050 120.400 0.068 0.000 2.092 53 D HA -0.225 4.416 4.640 0.002 0.000 0.193 53 D C 2.059 178.379 176.300 0.034 0.000 0.994 53 D CA 1.634 55.650 54.000 0.027 0.000 0.828 53 D CB -0.327 40.458 40.800 -0.025 0.000 0.963 53 D HN 0.261 nan 8.370 nan 0.000 0.450 54 Y N 1.015 121.310 120.300 -0.008 0.000 2.128 54 Y HA -0.134 4.417 4.550 0.001 0.000 0.284 54 Y C 2.598 178.499 175.900 0.002 0.000 1.154 54 Y CA 0.851 58.946 58.100 -0.008 0.000 1.149 54 Y CB -0.473 37.977 38.460 -0.017 0.000 0.976 54 Y HN -0.056 nan 8.280 nan 0.000 0.505 55 L N -0.354 120.976 121.223 0.178 0.000 2.083 55 L HA -0.244 4.097 4.340 0.002 0.000 0.209 55 L C 1.127 178.100 176.870 0.172 0.000 1.083 55 L CA 1.289 56.206 54.840 0.128 0.000 0.752 55 L CB -0.404 41.657 42.059 0.003 0.000 0.899 55 L HN 0.268 nan 8.230 nan 0.000 0.433 56 N N -0.173 118.608 118.700 0.135 0.000 2.251 56 N HA -0.041 4.700 4.740 0.002 0.000 0.217 56 N C 1.555 177.104 175.510 0.065 0.000 1.124 56 N CA 0.035 53.154 53.050 0.114 0.000 0.843 56 N CB 0.334 38.890 38.487 0.117 0.000 1.024 56 N HN 0.489 nan 8.380 nan 0.000 0.501 57 Q N 0.096 119.927 119.800 0.051 0.000 2.297 57 Q HA -0.130 4.211 4.340 0.002 0.000 0.208 57 Q C -0.193 175.813 176.000 0.009 0.000 0.981 57 Q CA 1.382 57.189 55.803 0.006 0.000 0.876 57 Q CB 0.124 28.843 28.738 -0.032 0.000 0.921 57 Q HN 0.068 nan 8.270 nan 0.000 0.446 58 D N -0.069 120.347 120.400 0.026 0.000 2.422 58 D HA 0.101 4.743 4.640 0.002 0.000 0.218 58 D C -0.311 176.002 176.300 0.021 0.000 1.047 58 D CA 0.397 54.408 54.000 0.018 0.000 0.885 58 D CB 0.540 41.351 40.800 0.019 0.000 1.035 58 D HN 0.225 nan 8.370 nan 0.000 0.502 59 D N -0.211 120.208 120.400 0.032 0.000 2.970 59 D HA 0.109 4.750 4.640 0.002 0.000 0.230 59 D C -2.131 174.200 176.300 0.050 0.000 1.276 59 D CA -1.672 52.346 54.000 0.030 0.000 0.910 59 D CB 3.072 43.880 40.800 0.015 0.000 1.590 59 D HN -0.214 nan 8.370 nan 0.000 0.551 60 P HA -0.018 nan 4.420 nan 0.000 0.226 60 P C 0.217 177.596 177.300 0.131 0.000 1.153 60 P CA 0.521 63.670 63.100 0.083 0.000 0.777 60 P CB 0.537 32.279 31.700 0.070 0.000 0.794 61 N N -0.821 117.936 118.700 0.095 0.000 2.389 61 N HA 0.077 4.818 4.740 0.002 0.000 0.260 61 N C 0.854 176.320 175.510 -0.073 0.000 1.191 61 N CA 0.124 53.210 53.050 0.059 0.000 0.885 61 N CB 0.149 38.642 38.487 0.010 0.000 1.162 61 N HN 0.042 nan 8.380 nan 0.000 0.512 62 T N -0.402 114.153 114.554 0.002 0.000 2.701 62 T HA -0.052 4.299 4.350 0.002 0.000 0.263 62 T C 0.160 174.706 174.700 -0.257 0.000 1.040 62 T CA 1.439 63.501 62.100 -0.063 0.000 1.147 62 T CB -0.060 68.860 68.868 0.087 0.000 0.865 62 T HN 0.212 nan 8.240 nan 0.000 0.426 63 Y N 0.038 120.318 120.300 -0.033 0.000 2.442 63 Y HA 0.481 5.032 4.550 0.002 0.000 0.344 63 Y C 0.229 176.143 175.900 0.024 0.000 0.976 63 Y CA -1.142 56.917 58.100 -0.069 0.000 1.040 63 Y CB 1.515 39.974 38.460 -0.000 0.000 1.228 63 Y HN 0.181 nan 8.280 nan 0.000 0.451 64 H N 1.223 120.120 119.070 -0.289 0.000 2.693 64 H HA 0.558 5.115 4.556 0.002 0.000 0.348 64 H C -1.379 173.825 175.328 -0.207 0.000 1.222 64 H CA -1.016 54.826 56.048 -0.344 0.000 1.270 64 H CB 2.414 31.806 29.762 -0.616 0.000 1.798 64 H HN 0.646 nan 8.280 nan 0.000 0.592 65 Y N -2.159 118.169 120.300 0.046 0.000 2.638 65 Y HA 0.576 5.128 4.550 0.003 0.000 0.335 65 Y C -2.137 173.981 175.900 0.363 0.000 1.155 65 Y CA -1.127 57.142 58.100 0.282 0.000 1.046 65 Y CB 0.524 39.097 38.460 0.188 0.000 1.303 65 Y HN 0.272 nan 8.280 nan 0.000 0.460 66 V N 2.525 122.663 119.914 0.375 0.000 2.577 66 V HA 0.699 4.820 4.120 0.002 0.000 0.303 66 V C -1.185 175.132 176.094 0.371 0.000 1.042 66 V CA -0.781 61.651 62.300 0.219 0.000 0.872 66 V CB 1.467 33.392 31.823 0.170 0.000 0.998 66 V HN 0.841 nan 8.190 nan 0.000 0.423 67 V N 4.676 124.753 119.914 0.272 0.000 2.735 67 V HA 0.756 4.878 4.120 0.002 0.000 0.310 67 V C 0.369 176.588 176.094 0.207 0.000 1.061 67 V CA 0.065 62.541 62.300 0.293 0.000 0.913 67 V CB 2.641 34.661 31.823 0.329 0.000 1.005 67 V HN 1.096 nan 8.190 nan 0.000 0.428 68 S N 5.392 121.218 115.700 0.210 0.000 2.661 68 S HA 0.506 4.978 4.470 0.002 0.000 0.265 68 S C 0.027 174.679 174.600 0.086 0.000 1.225 68 S CA -0.529 57.766 58.200 0.158 0.000 0.986 68 S CB 0.919 64.258 63.200 0.232 0.000 1.008 68 S HN 0.776 nan 8.310 nan 0.000 0.565 69 E N 1.109 121.342 120.200 0.056 0.000 2.371 69 E HA 0.317 4.668 4.350 0.002 0.000 0.257 69 E C -2.470 174.114 176.600 -0.027 0.000 1.134 69 E CA -2.072 54.336 56.400 0.013 0.000 0.919 69 E CB -0.368 29.340 29.700 0.013 0.000 1.025 69 E HN 0.452 nan 8.360 nan 0.000 0.438 70 P HA 0.094 nan 4.420 nan 0.000 0.271 70 P C -0.620 176.620 177.300 -0.100 0.000 1.233 70 P CA 0.471 63.507 63.100 -0.107 0.000 0.764 70 P CB 0.267 31.895 31.700 -0.120 0.000 0.825 71 L N 3.297 124.442 121.223 -0.131 0.000 2.334 71 L HA 0.924 5.265 4.340 0.002 0.000 0.273 71 L C 0.806 177.623 176.870 -0.088 0.000 1.013 71 L CA -0.416 54.371 54.840 -0.088 0.000 0.816 71 L CB 2.056 44.057 42.059 -0.096 0.000 1.278 71 L HN 0.531 nan 8.230 nan 0.000 0.431 72 G N 0.965 109.749 108.800 -0.028 0.000 2.340 72 G HA2 0.126 4.087 3.960 0.002 0.000 0.300 72 G HA3 0.126 4.087 3.960 0.002 0.000 0.300 72 G C -0.682 174.233 174.900 0.025 0.000 1.488 72 G CA -0.625 44.478 45.100 0.004 0.000 0.878 72 G HN 0.557 nan 8.290 nan 0.000 0.618 73 R N -0.494 120.032 120.500 0.043 0.000 2.167 73 R HA 0.146 4.487 4.340 0.002 0.000 0.201 73 R C 1.459 177.780 176.300 0.035 0.000 1.024 73 R CA 0.342 56.465 56.100 0.038 0.000 1.053 73 R CB -0.085 30.240 30.300 0.042 0.000 0.987 73 R HN 0.592 nan 8.270 nan 0.000 0.493 74 N N -0.070 118.659 118.700 0.048 0.000 2.241 74 N HA -0.033 4.709 4.740 0.002 0.000 0.255 74 N C 1.242 176.783 175.510 0.051 0.000 1.265 74 N CA 1.106 54.185 53.050 0.048 0.000 0.906 74 N CB -0.288 38.229 38.487 0.050 0.000 1.187 74 N HN 0.089 nan 8.380 nan 0.000 0.409 75 S N -1.555 114.189 115.700 0.074 0.000 2.539 75 S HA 0.085 4.556 4.470 0.002 0.000 0.226 75 S C 0.438 175.080 174.600 0.071 0.000 1.054 75 S CA -0.371 57.865 58.200 0.060 0.000 0.910 75 S CB -0.416 62.819 63.200 0.059 0.000 0.818 75 S HN 0.481 nan 8.310 nan 0.000 0.490 76 Y N 4.083 124.374 120.300 -0.016 0.000 2.465 76 Y HA 0.499 5.050 4.550 0.002 0.000 0.331 76 Y C -0.437 175.446 175.900 -0.028 0.000 1.102 76 Y CA -0.112 57.977 58.100 -0.020 0.000 1.358 76 Y CB 0.386 38.834 38.460 -0.019 0.000 1.213 76 Y HN -0.097 nan 8.280 nan 0.000 0.525 77 K N 5.768 125.816 120.400 -0.586 0.000 2.426 77 K HA 0.460 4.781 4.320 0.002 0.000 0.251 77 K C -1.229 175.070 176.600 -0.501 0.000 0.941 77 K CA -0.868 55.162 56.287 -0.429 0.000 0.808 77 K CB 2.123 34.479 32.500 -0.241 0.000 1.265 77 K HN 0.797 nan 8.250 nan 0.000 0.432 78 E N 1.490 121.481 120.200 -0.348 0.000 2.367 78 E HA 0.489 4.841 4.350 0.002 0.000 0.273 78 E C -0.706 175.721 176.600 -0.288 0.000 0.903 78 E CA -0.981 55.245 56.400 -0.290 0.000 0.764 78 E CB 2.607 32.168 29.700 -0.233 0.000 1.252 78 E HN 0.286 nan 8.360 nan 0.000 0.446 79 R N 0.680 121.037 120.500 -0.238 0.000 2.758 79 R HA 0.451 4.792 4.340 0.002 0.000 0.265 79 R C -0.980 175.140 176.300 -0.299 0.000 1.016 79 R CA -0.841 55.128 56.100 -0.218 0.000 1.040 79 R CB 0.907 31.167 30.300 -0.066 0.000 1.152 79 R HN 0.431 nan 8.270 nan 0.000 0.503 80 Y N 1.307 121.605 120.300 -0.003 0.000 2.335 80 Y HA 0.321 4.873 4.550 0.002 0.000 0.339 80 Y C -0.278 175.607 175.900 -0.025 0.000 0.987 80 Y CA -0.810 57.259 58.100 -0.051 0.000 1.140 80 Y CB 1.183 39.640 38.460 -0.006 0.000 1.173 80 Y HN 0.288 nan 8.280 nan 0.000 0.486 81 L N 4.861 126.096 121.223 0.020 0.000 2.333 81 L HA 0.647 4.988 4.340 0.002 0.000 0.280 81 L C -1.854 175.014 176.870 -0.004 0.000 1.004 81 L CA -0.610 54.270 54.840 0.067 0.000 0.820 81 L CB 0.409 42.444 42.059 -0.040 0.000 1.247 81 L HN 0.344 nan 8.230 nan 0.000 0.416 82 F N 5.772 125.868 119.950 0.244 0.000 2.411 82 F HA 0.554 5.082 4.527 0.002 0.000 0.352 82 F C -0.285 175.765 175.800 0.417 0.000 1.123 82 F CA -0.382 57.804 58.000 0.311 0.000 1.044 82 F CB 1.322 40.540 39.000 0.363 0.000 1.135 82 F HN 0.277 nan 8.300 nan 0.000 0.461 83 L N 5.092 126.620 121.223 0.508 0.000 2.325 83 L HA 0.657 4.999 4.340 0.002 0.000 0.278 83 L C -0.785 176.476 176.870 0.652 0.000 1.023 83 L CA -0.925 54.199 54.840 0.475 0.000 0.811 83 L CB 1.417 43.596 42.059 0.200 0.000 1.249 83 L HN 0.559 nan 8.230 nan 0.000 0.431 84 F N -0.465 119.786 119.950 0.502 0.000 2.654 84 F HA 0.627 5.155 4.527 0.003 0.000 0.308 84 F C -0.954 174.917 175.800 0.119 0.000 1.108 84 F CA -1.369 56.817 58.000 0.311 0.000 0.957 84 F CB 1.293 40.456 39.000 0.272 0.000 1.309 84 F HN 0.243 nan 8.300 nan 0.000 0.446 85 R N 2.924 123.417 120.500 -0.011 0.000 2.216 85 R HA 0.289 4.630 4.340 0.002 0.000 0.332 85 R C -2.104 174.166 176.300 -0.050 0.000 1.056 85 R CA -1.595 54.324 56.100 -0.302 0.000 0.901 85 R CB 0.848 30.932 30.300 -0.361 0.000 1.039 85 R HN 0.455 nan 8.270 nan 0.000 0.456 86 P HA -0.150 nan 4.420 nan 0.000 0.226 86 P C 0.128 177.422 177.300 -0.011 0.000 1.153 86 P CA 1.052 64.108 63.100 -0.074 0.000 0.777 86 P CB 0.192 31.593 31.700 -0.498 0.000 0.794 87 N N -0.180 118.482 118.700 -0.064 0.000 2.463 87 N HA -0.049 4.693 4.740 0.002 0.000 0.181 87 N C 1.249 176.769 175.510 0.016 0.000 1.078 87 N CA 0.692 53.724 53.050 -0.031 0.000 0.902 87 N CB -0.261 38.188 38.487 -0.062 0.000 0.970 87 N HN 0.145 nan 8.380 nan 0.000 0.451 88 K N 0.023 120.443 120.400 0.034 0.000 2.329 88 K HA 0.270 4.592 4.320 0.002 0.000 0.198 88 K C 0.196 176.855 176.600 0.098 0.000 1.085 88 K CA 0.173 56.496 56.287 0.060 0.000 0.961 88 K CB 1.043 33.563 32.500 0.034 0.000 0.971 88 K HN -0.006 nan 8.250 nan 0.000 0.502 89 V N 0.099 120.087 119.914 0.124 0.000 3.130 89 V HA 0.382 4.503 4.120 0.002 0.000 0.310 89 V C -1.208 174.978 176.094 0.153 0.000 1.158 89 V CA -0.733 61.625 62.300 0.097 0.000 1.029 89 V CB 2.412 34.243 31.823 0.014 0.000 1.057 89 V HN 0.081 nan 8.190 nan 0.000 0.436 90 S N 0.805 116.527 115.700 0.037 0.000 2.541 90 S HA 0.700 5.172 4.470 0.002 0.000 0.280 90 S C -1.295 173.159 174.600 -0.242 0.000 1.112 90 S CA -0.399 57.785 58.200 -0.026 0.000 0.925 90 S CB 1.893 65.066 63.200 -0.045 0.000 1.067 90 S HN 0.483 nan 8.310 nan 0.000 0.479 91 V N 6.205 125.899 119.914 -0.367 0.000 2.406 91 V HA 0.305 4.426 4.120 0.002 0.000 0.272 91 V C 0.852 176.703 176.094 -0.404 0.000 1.043 91 V CA -0.025 61.920 62.300 -0.591 0.000 0.915 91 V CB 1.020 32.451 31.823 -0.654 0.000 0.988 91 V HN 0.894 nan 8.190 nan 0.000 0.466 92 L N 2.730 123.652 121.223 -0.501 0.000 2.202 92 L HA 0.313 4.654 4.340 0.002 0.000 0.205 92 L C 0.582 177.229 176.870 -0.372 0.000 1.083 92 L CA 0.932 55.530 54.840 -0.403 0.000 0.790 92 L CB 0.230 42.014 42.059 -0.458 0.000 0.942 92 L HN 0.649 nan 8.230 nan 0.000 0.452 93 D N -2.542 117.577 120.400 -0.469 0.000 2.694 93 D HA 0.324 4.965 4.640 0.002 0.000 0.260 93 D C -1.269 174.909 176.300 -0.203 0.000 1.250 93 D CA -0.160 53.682 54.000 -0.264 0.000 0.763 93 D CB 2.095 42.765 40.800 -0.216 0.000 1.311 93 D HN -0.234 nan 8.370 nan 0.000 0.420 94 T N 0.327 114.927 114.554 0.076 0.000 2.889 94 T HA 0.694 5.045 4.350 0.002 0.000 0.315 94 T C -1.854 173.015 174.700 0.282 0.000 1.291 94 T CA -0.465 61.689 62.100 0.090 0.000 1.028 94 T CB 0.667 69.472 68.868 -0.104 0.000 1.235 94 T HN 0.393 nan 8.240 nan 0.000 0.491 95 Y N 1.045 121.395 120.300 0.084 0.000 2.641 95 Y HA 0.753 5.305 4.550 0.002 0.000 0.333 95 Y C -1.289 174.620 175.900 0.015 0.000 1.174 95 Y CA -1.233 56.878 58.100 0.018 0.000 1.057 95 Y CB 1.255 39.689 38.460 -0.043 0.000 1.322 95 Y HN 0.610 nan 8.280 nan 0.000 0.457 96 Q N 2.189 122.070 119.800 0.134 0.000 2.257 96 Q HA 0.319 4.660 4.340 0.002 0.000 0.255 96 Q C -1.648 174.450 176.000 0.162 0.000 0.920 96 Q CA -0.681 55.163 55.803 0.068 0.000 0.927 96 Q CB 0.811 29.605 28.738 0.093 0.000 1.229 96 Q HN 0.707 nan 8.270 nan 0.000 0.433 97 Y N 3.036 123.304 120.300 -0.054 0.000 2.526 97 Y HA 0.115 4.666 4.550 0.002 0.000 0.330 97 Y C -0.370 175.576 175.900 0.076 0.000 1.156 97 Y CA 0.179 58.303 58.100 0.041 0.000 1.419 97 Y CB 0.687 39.095 38.460 -0.086 0.000 1.250 97 Y HN 0.673 nan 8.280 nan 0.000 0.540 98 D N 5.164 125.242 120.400 -0.537 0.000 2.411 98 D HA 0.032 4.673 4.640 0.002 0.000 0.225 98 D C 0.254 176.177 176.300 -0.627 0.000 1.156 98 D CA -0.352 53.405 54.000 -0.406 0.000 0.874 98 D CB 0.355 40.985 40.800 -0.283 0.000 1.034 98 D HN 0.719 nan 8.370 nan 0.000 0.502 99 D N 2.964 123.240 120.400 -0.207 0.000 2.340 99 D HA 0.172 4.813 4.640 0.002 0.000 0.220 99 D C 1.020 177.342 176.300 0.036 0.000 1.039 99 D CA 0.307 54.346 54.000 0.065 0.000 0.866 99 D CB 0.160 41.231 40.800 0.451 0.000 0.913 99 D HN 0.540 nan 8.370 nan 0.000 0.523 100 G N -0.645 108.144 108.800 -0.019 0.000 2.384 100 G HA2 -0.007 3.954 3.960 0.002 0.000 0.204 100 G HA3 -0.007 3.954 3.960 0.002 0.000 0.204 100 G C -0.262 174.642 174.900 0.006 0.000 1.237 100 G CA -0.502 44.595 45.100 -0.005 0.000 1.060 100 G HN 0.654 nan 8.290 nan 0.000 0.514 105 G N 1.089 109.893 108.800 0.005 0.000 2.391 105 G HA2 -0.187 3.775 3.960 0.002 0.000 0.204 105 G HA3 -0.187 3.775 3.960 0.002 0.000 0.204 105 G C 0.492 175.392 174.900 -0.000 0.000 1.012 105 G CA 0.654 45.755 45.100 0.001 0.000 0.651 105 G HN 0.603 nan 8.290 nan 0.000 0.494 106 N N 1.848 120.550 118.700 0.003 0.000 2.415 106 N HA 0.108 4.850 4.740 0.002 0.000 0.174 106 N C 0.627 176.142 175.510 0.008 0.000 1.048 106 N CA 0.854 53.905 53.050 0.002 0.000 0.895 106 N CB -0.059 38.430 38.487 0.003 0.000 1.036 106 N HN 0.778 nan 8.380 nan 0.000 0.449 107 D N 0.850 121.263 120.400 0.022 0.000 2.488 107 D HA -0.037 4.604 4.640 0.002 0.000 0.238 107 D C 0.672 176.989 176.300 0.028 0.000 1.138 107 D CA 0.209 54.239 54.000 0.051 0.000 0.873 107 D CB 0.897 41.740 40.800 0.072 0.000 1.183 107 D HN 0.056 nan 8.370 nan 0.000 0.458 108 S N 1.405 117.115 115.700 0.017 0.000 2.562 108 S HA 0.120 4.592 4.470 0.002 0.000 0.221 108 S C 0.146 174.530 174.600 -0.361 0.000 0.975 108 S CA -0.248 57.836 58.200 -0.195 0.000 0.918 108 S CB -0.231 62.769 63.200 -0.334 0.000 0.772 108 S HN 0.431 nan 8.310 nan 0.000 0.531 109 F N -0.118 119.869 119.950 0.062 0.000 2.588 109 F HA 0.569 5.098 4.527 0.002 0.000 0.310 109 F C 1.280 177.101 175.800 0.034 0.000 1.082 109 F CA -1.073 56.953 58.000 0.043 0.000 0.929 109 F CB 1.752 40.801 39.000 0.081 0.000 1.254 109 F HN -0.103 nan 8.300 nan 0.000 0.455 110 S N 0.720 116.551 115.700 0.219 0.000 2.362 110 S HA 0.099 4.570 4.470 0.002 0.000 0.221 110 S C 0.798 175.470 174.600 0.120 0.000 1.032 110 S CA 0.997 59.267 58.200 0.117 0.000 0.973 110 S CB 0.023 63.254 63.200 0.051 0.000 0.849 110 S HN 0.527 nan 8.310 nan 0.000 0.465 111 R N 2.397 122.983 120.500 0.143 0.000 2.477 111 R HA 0.198 4.540 4.340 0.002 0.000 0.285 111 R C -0.818 175.576 176.300 0.157 0.000 1.415 111 R CA -0.383 55.782 56.100 0.108 0.000 1.446 111 R CB 0.868 31.168 30.300 0.001 0.000 1.110 111 R HN 0.427 nan 8.270 nan 0.000 0.590 112 E N 1.724 121.999 120.200 0.125 0.000 2.568 112 E HA -0.008 4.344 4.350 0.002 0.000 0.262 112 E C -2.303 174.276 176.600 -0.034 0.000 0.961 112 E CA -1.684 54.687 56.400 -0.049 0.000 0.945 112 E CB 0.045 29.839 29.700 0.156 0.000 0.924 112 E HN 0.106 nan 8.360 nan 0.000 0.467 113 P HA 0.047 nan 4.420 nan 0.000 0.265 113 P C -0.810 176.382 177.300 -0.180 0.000 1.193 113 P CA 0.396 63.280 63.100 -0.361 0.000 0.765 113 P CB 0.702 32.092 31.700 -0.518 0.000 0.823 114 A N 3.374 126.068 122.820 -0.209 0.000 2.327 114 A HA 0.541 4.862 4.320 0.002 0.000 0.283 114 A C -0.511 176.980 177.584 -0.154 0.000 1.127 114 A CA -0.304 51.704 52.037 -0.048 0.000 0.810 114 A CB 0.396 19.524 19.000 0.213 0.000 1.066 114 A HN 0.366 nan 8.150 nan 0.000 0.492 115 V N 2.625 122.367 119.914 -0.286 0.000 2.531 115 V HA 0.553 4.674 4.120 0.002 0.000 0.301 115 V C -0.585 175.358 176.094 -0.252 0.000 1.034 115 V CA -0.508 61.599 62.300 -0.322 0.000 0.865 115 V CB 1.520 32.940 31.823 -0.672 0.000 0.995 115 V HN 0.678 nan 8.190 nan 0.000 0.424 116 V N 3.618 123.327 119.914 -0.342 0.000 2.638 116 V HA 0.524 4.645 4.120 0.002 0.000 0.306 116 V C -0.270 175.419 176.094 -0.676 0.000 1.052 116 V CA -0.951 60.972 62.300 -0.629 0.000 0.885 116 V CB 2.032 33.144 31.823 -1.185 0.000 0.999 116 V HN 0.851 nan 8.190 nan 0.000 0.424 117 K N 3.427 123.286 120.400 -0.902 0.000 2.240 117 K HA 0.624 4.946 4.320 0.002 0.000 0.271 117 K C -1.703 174.268 176.600 -1.048 0.000 1.018 117 K CA -0.351 55.349 56.287 -0.979 0.000 0.874 117 K CB 0.887 32.541 32.500 -1.410 0.000 1.098 117 K HN 0.489 nan 8.250 nan 0.000 0.458 118 F N 0.698 120.190 119.950 -0.763 0.000 2.523 118 F HA 0.305 4.834 4.527 0.002 0.000 0.329 118 F C 0.616 176.026 175.800 -0.649 0.000 1.061 118 F CA -0.590 56.955 58.000 -0.759 0.000 0.967 118 F CB 2.119 40.532 39.000 -0.980 0.000 1.218 118 F HN 0.311 nan 8.300 nan 0.000 0.480 119 S N 1.237 116.782 115.700 -0.259 0.000 2.456 119 S HA 0.539 5.010 4.470 0.002 0.000 0.316 119 S C -0.862 173.631 174.600 -0.180 0.000 1.089 119 S CA -0.339 57.711 58.200 -0.250 0.000 1.101 119 S CB 0.777 63.805 63.200 -0.285 0.000 0.995 119 S HN 0.571 nan 8.310 nan 0.000 0.468 120 S N 4.005 119.638 115.700 -0.111 0.000 2.774 120 S HA 0.384 4.855 4.470 0.002 0.000 0.297 120 S C 0.394 175.022 174.600 0.047 0.000 1.143 120 S CA -0.690 57.519 58.200 0.016 0.000 1.090 120 S CB 0.285 63.586 63.200 0.168 0.000 1.019 120 S HN 0.886 nan 8.310 nan 0.000 0.482 121 H N 2.455 121.546 119.070 0.034 0.000 2.482 121 H HA 0.028 4.585 4.556 0.002 0.000 0.286 121 H C 2.056 177.400 175.328 0.027 0.000 1.017 121 H CA 1.264 57.328 56.048 0.025 0.000 1.322 121 H CB 0.143 29.913 29.762 0.013 0.000 1.426 121 H HN 0.679 nan 8.280 nan 0.000 0.546 122 S N 0.864 116.659 115.700 0.159 0.000 2.522 122 S HA -0.047 4.424 4.470 0.002 0.000 0.227 122 S C 1.329 175.972 174.600 0.071 0.000 0.986 122 S CA 0.339 58.593 58.200 0.090 0.000 0.929 122 S CB -0.409 62.831 63.200 0.066 0.000 0.769 122 S HN 0.414 nan 8.310 nan 0.000 0.529 123 T N -1.417 113.187 114.554 0.083 0.000 2.949 123 T HA 0.497 4.849 4.350 0.002 0.000 0.287 123 T C 0.620 175.354 174.700 0.057 0.000 1.034 123 T CA -1.047 61.090 62.100 0.061 0.000 1.018 123 T CB 1.633 70.541 68.868 0.066 0.000 1.135 123 T HN -0.095 nan 8.240 nan 0.000 0.532 124 K N -0.044 120.377 120.400 0.035 0.000 2.009 124 K HA -0.014 4.307 4.320 0.002 0.000 0.210 124 K C 0.766 177.392 176.600 0.044 0.000 1.049 124 K CA 1.274 57.580 56.287 0.030 0.000 0.929 124 K CB -0.548 31.960 32.500 0.013 0.000 0.714 124 K HN 0.609 nan 8.250 nan 0.000 0.440 125 V N 2.234 122.178 119.914 0.050 0.000 2.521 125 V HA 0.043 4.164 4.120 0.002 0.000 0.286 125 V C 0.876 177.052 176.094 0.136 0.000 1.034 125 V CA -0.030 62.324 62.300 0.091 0.000 1.045 125 V CB 1.101 32.993 31.823 0.115 0.000 0.974 125 V HN 0.134 nan 8.190 nan 0.000 0.480 126 K N 2.218 122.682 120.400 0.107 0.000 2.352 126 K HA 0.287 4.608 4.320 0.002 0.000 0.194 126 K C 0.394 177.008 176.600 0.023 0.000 1.038 126 K CA 0.358 56.680 56.287 0.059 0.000 1.023 126 K CB 0.744 33.252 32.500 0.014 0.000 0.840 126 K HN 0.894 nan 8.250 nan 0.000 0.519 127 E N -0.112 120.137 120.200 0.082 0.000 2.321 127 E HA 0.403 4.754 4.350 0.002 0.000 0.281 127 E C -1.607 175.086 176.600 0.155 0.000 0.910 127 E CA -0.713 55.682 56.400 -0.008 0.000 0.770 127 E CB 1.209 30.875 29.700 -0.058 0.000 1.225 127 E HN -0.065 nan 8.360 nan 0.000 0.417 128 F N 1.466 121.409 119.950 -0.013 0.000 2.741 128 F HA 0.872 5.401 4.527 0.002 0.000 0.311 128 F C -1.743 174.080 175.800 0.039 0.000 1.149 128 F CA -1.006 57.017 58.000 0.040 0.000 0.930 128 F CB 0.756 39.794 39.000 0.065 0.000 1.312 128 F HN 0.440 nan 8.300 nan 0.000 0.450 129 A N 1.958 124.930 122.820 0.253 0.000 2.355 129 A HA 0.883 5.204 4.320 0.002 0.000 0.324 129 A C -1.300 176.503 177.584 0.364 0.000 1.117 129 A CA -0.891 51.258 52.037 0.186 0.000 0.785 129 A CB 1.175 20.373 19.000 0.331 0.000 1.254 129 A HN 0.790 nan 8.150 nan 0.000 0.453 130 I N 1.619 122.338 120.570 0.248 0.000 2.465 130 I HA 0.394 4.565 4.170 0.002 0.000 0.291 130 I C -0.945 175.287 176.117 0.192 0.000 1.014 130 I CA -0.872 60.616 61.300 0.313 0.000 1.093 130 I CB 2.167 40.455 38.000 0.479 0.000 1.267 130 I HN 0.309 nan 8.210 nan 0.000 0.431 131 V N 5.541 125.553 119.914 0.162 0.000 2.384 131 V HA 0.575 4.696 4.120 0.002 0.000 0.287 131 V C 0.312 176.426 176.094 0.034 0.000 1.020 131 V CA -0.566 61.758 62.300 0.039 0.000 0.850 131 V CB 1.407 33.219 31.823 -0.018 0.000 0.987 131 V HN 0.809 nan 8.190 nan 0.000 0.436 132 A N 5.517 128.291 122.820 -0.077 0.000 2.301 132 A HA 0.879 5.200 4.320 0.002 0.000 0.312 132 A C -0.965 176.352 177.584 -0.445 0.000 1.182 132 A CA -0.415 51.457 52.037 -0.274 0.000 0.826 132 A CB 0.984 19.610 19.000 -0.624 0.000 1.134 132 A HN 0.852 nan 8.150 nan 0.000 0.501 133 L N 2.565 123.722 121.223 -0.111 0.000 2.476 133 L HA 0.360 4.701 4.340 0.002 0.000 0.269 133 L C -0.721 176.350 176.870 0.335 0.000 0.965 133 L CA -0.092 54.759 54.840 0.018 0.000 0.845 133 L CB 1.659 43.662 42.059 -0.093 0.000 1.259 133 L HN 0.821 nan 8.230 nan 0.000 0.403 134 H N 3.860 123.135 119.070 0.342 0.000 2.690 134 H HA 0.490 5.047 4.556 0.002 0.000 0.280 134 H C -0.358 175.076 175.328 0.177 0.000 1.138 134 H CA -0.264 55.936 56.048 0.254 0.000 1.241 134 H CB 1.027 30.904 29.762 0.193 0.000 1.394 134 H HN 0.817 nan 8.280 nan 0.000 0.489 135 S N 3.576 119.346 115.700 0.118 0.000 2.600 135 S HA 0.410 4.881 4.470 0.002 0.000 0.265 135 S C 0.375 174.837 174.600 -0.230 0.000 1.325 135 S CA -0.550 57.638 58.200 -0.020 0.000 1.002 135 S CB 1.396 64.625 63.200 0.049 0.000 0.921 135 S HN 0.687 nan 8.310 nan 0.000 0.554 136 A N 2.544 125.271 122.820 -0.155 0.000 2.276 136 A HA 0.597 4.918 4.320 0.002 0.000 0.300 136 A C -1.455 175.991 177.584 -0.231 0.000 1.235 136 A CA -1.900 50.013 52.037 -0.208 0.000 0.867 136 A CB -0.107 18.821 19.000 -0.120 0.000 1.137 136 A HN 0.692 nan 8.150 nan 0.000 0.527 137 P HA -0.221 nan 4.420 nan 0.000 0.216 137 P C 1.814 178.943 177.300 -0.285 0.000 1.167 137 P CA 2.141 64.853 63.100 -0.647 0.000 0.914 137 P CB 0.171 31.178 31.700 -1.154 0.000 0.793 138 S N -1.419 114.182 115.700 -0.165 0.000 2.387 138 S HA -0.177 4.294 4.470 0.002 0.000 0.230 138 S C 1.296 175.877 174.600 -0.032 0.000 1.035 138 S CA 1.443 59.619 58.200 -0.039 0.000 1.014 138 S CB -0.820 62.348 63.200 -0.053 0.000 0.836 138 S HN 0.229 nan 8.310 nan 0.000 0.466 139 D N -0.396 119.964 120.400 -0.066 0.000 2.593 139 D HA 0.445 5.086 4.640 0.002 0.000 0.241 139 D C 1.277 177.540 176.300 -0.062 0.000 1.257 139 D CA 0.172 54.136 54.000 -0.059 0.000 0.828 139 D CB 0.579 41.342 40.800 -0.063 0.000 1.049 139 D HN 0.277 nan 8.370 nan 0.000 0.490 140 A N 0.051 122.842 122.820 -0.049 0.000 1.884 140 A HA -0.206 4.115 4.320 0.002 0.000 0.219 140 A C 2.329 179.881 177.584 -0.054 0.000 1.197 140 A CA 1.464 53.483 52.037 -0.030 0.000 0.637 140 A CB -0.685 18.329 19.000 0.024 0.000 0.827 140 A HN 0.197 nan 8.150 nan 0.000 0.450 141 V N -0.153 119.715 119.914 -0.078 0.000 2.231 141 V HA -0.315 3.806 4.120 0.002 0.000 0.248 141 V C 3.085 179.120 176.094 -0.099 0.000 1.054 141 V CA 2.324 64.555 62.300 -0.116 0.000 1.015 141 V CB -1.505 30.244 31.823 -0.124 0.000 0.638 141 V HN 0.678 nan 8.190 nan 0.000 0.444 142 A N -0.522 122.238 122.820 -0.101 0.000 1.892 142 A HA -0.326 3.995 4.320 0.002 0.000 0.218 142 A C 2.195 179.669 177.584 -0.185 0.000 1.188 142 A CA 2.412 54.373 52.037 -0.127 0.000 0.631 142 A CB -0.628 18.294 19.000 -0.130 0.000 0.822 142 A HN 0.606 nan 8.150 nan 0.000 0.447 143 E N -0.287 119.809 120.200 -0.173 0.000 2.051 143 E HA -0.142 4.209 4.350 0.002 0.000 0.192 143 E C 1.794 178.346 176.600 -0.080 0.000 0.991 143 E CA 1.509 57.804 56.400 -0.175 0.000 0.799 143 E CB -0.285 29.407 29.700 -0.014 0.000 0.748 143 E HN 0.675 nan 8.360 nan 0.000 0.449 144 I N 0.789 121.305 120.570 -0.090 0.000 2.226 144 I HA -0.260 3.912 4.170 0.002 0.000 0.245 144 I C 2.244 178.338 176.117 -0.037 0.000 1.100 144 I CA 1.159 62.393 61.300 -0.110 0.000 1.374 144 I CB -0.372 37.635 38.000 0.011 0.000 1.057 144 I HN 0.166 nan 8.210 nan 0.000 0.413 145 N N 0.684 119.363 118.700 -0.035 0.000 2.149 145 N HA -0.173 4.568 4.740 0.002 0.000 0.188 145 N C 1.787 177.301 175.510 0.006 0.000 1.019 145 N CA 1.684 54.728 53.050 -0.010 0.000 0.857 145 N CB -0.039 38.423 38.487 -0.042 0.000 0.997 145 N HN 0.131 nan 8.380 nan 0.000 0.426 146 S N -0.180 115.475 115.700 -0.076 0.000 2.474 146 S HA 0.066 4.537 4.470 0.002 0.000 0.235 146 S C 1.685 176.340 174.600 0.091 0.000 0.997 146 S CA 0.252 58.406 58.200 -0.078 0.000 0.949 146 S CB -0.178 62.723 63.200 -0.499 0.000 0.766 146 S HN 0.350 nan 8.310 nan 0.000 0.517 147 L N 0.026 121.298 121.223 0.082 0.000 2.265 147 L HA -0.111 4.230 4.340 0.002 0.000 0.215 147 L C 2.157 179.022 176.870 -0.009 0.000 1.117 147 L CA 1.048 55.889 54.840 0.000 0.000 0.782 147 L CB -0.472 41.498 42.059 -0.147 0.000 0.914 147 L HN 0.383 nan 8.230 nan 0.000 0.441 148 Y N 1.106 121.364 120.300 -0.070 0.000 2.224 148 Y HA -0.279 4.272 4.550 0.002 0.000 0.289 148 Y C 2.232 178.209 175.900 0.129 0.000 1.146 148 Y CA 1.715 59.824 58.100 0.014 0.000 1.182 148 Y CB -0.053 38.428 38.460 0.036 0.000 0.983 148 Y HN 0.233 nan 8.280 nan 0.000 0.524 149 D N -0.564 119.918 120.400 0.137 0.000 2.144 149 D HA -0.154 4.487 4.640 0.002 0.000 0.200 149 D C 2.395 178.704 176.300 0.013 0.000 0.978 149 D CA 1.459 55.516 54.000 0.095 0.000 0.833 149 D CB -0.325 40.582 40.800 0.178 0.000 0.961 149 D HN 0.334 nan 8.370 nan 0.000 0.470 150 V N 0.965 120.804 119.914 -0.124 0.000 2.295 150 V HA -0.286 3.835 4.120 0.002 0.000 0.246 150 V C 2.248 178.307 176.094 -0.059 0.000 1.049 150 V CA 1.421 63.548 62.300 -0.288 0.000 1.024 150 V CB -0.763 30.759 31.823 -0.502 0.000 0.648 150 V HN 0.130 nan 8.190 nan 0.000 0.447 151 Y N 0.797 121.031 120.300 -0.110 0.000 2.069 151 Y HA -0.336 4.215 4.550 0.002 0.000 0.278 151 Y C 2.317 178.196 175.900 -0.035 0.000 1.175 151 Y CA 2.180 60.270 58.100 -0.016 0.000 1.134 151 Y CB -0.586 37.943 38.460 0.115 0.000 0.965 151 Y HN 0.213 nan 8.280 nan 0.000 0.498 152 L N 0.819 121.962 121.223 -0.133 0.000 2.013 152 L HA -0.250 4.091 4.340 0.002 0.000 0.212 152 L C 2.008 178.787 176.870 -0.152 0.000 1.073 152 L CA 2.676 57.413 54.840 -0.171 0.000 0.753 152 L CB -1.275 40.728 42.059 -0.094 0.000 0.890 152 L HN 0.428 nan 8.230 nan 0.000 0.432 153 D N -1.557 118.811 120.400 -0.054 0.000 2.144 153 D HA -0.174 4.467 4.640 0.002 0.000 0.199 153 D C 2.096 178.311 176.300 -0.141 0.000 0.984 153 D CA 1.322 55.310 54.000 -0.020 0.000 0.834 153 D CB 0.077 41.019 40.800 0.236 0.000 0.955 153 D HN 0.232 nan 8.370 nan 0.000 0.465 154 V N 0.302 120.129 119.914 -0.146 0.000 2.343 154 V HA -0.250 3.872 4.120 0.002 0.000 0.247 154 V C 2.399 178.337 176.094 -0.259 0.000 1.051 154 V CA 1.779 63.951 62.300 -0.213 0.000 1.036 154 V CB -0.566 31.201 31.823 -0.094 0.000 0.654 154 V HN 0.314 nan 8.190 nan 0.000 0.451 155 Q N -0.629 118.981 119.800 -0.317 0.000 2.124 155 Q HA -0.251 4.090 4.340 0.002 0.000 0.202 155 Q C 2.335 178.177 176.000 -0.264 0.000 0.977 155 Q CA 1.589 57.225 55.803 -0.279 0.000 0.850 155 Q CB -0.170 28.375 28.738 -0.322 0.000 0.901 155 Q HN 0.684 nan 8.270 nan 0.000 0.429 156 Q N 0.273 119.908 119.800 -0.274 0.000 2.172 156 Q HA -0.094 4.247 4.340 0.002 0.000 0.200 156 Q C 1.794 177.499 176.000 -0.491 0.000 0.964 156 Q CA 0.920 56.554 55.803 -0.283 0.000 0.855 156 Q CB 0.189 28.816 28.738 -0.184 0.000 0.918 156 Q HN 0.232 nan 8.270 nan 0.000 0.444 157 K N -0.712 119.368 120.400 -0.533 0.000 2.044 157 K HA -0.057 4.264 4.320 0.002 0.000 0.204 157 K C 1.487 177.761 176.600 -0.543 0.000 1.045 157 K CA 0.809 56.715 56.287 -0.634 0.000 0.951 157 K CB 0.220 32.157 32.500 -0.938 0.000 0.738 157 K HN 0.243 nan 8.250 nan 0.000 0.443 158 W N 0.215 121.307 121.300 -0.346 0.000 3.107 158 W HA 0.149 4.810 4.660 0.002 0.000 0.293 158 W C -0.144 176.315 176.519 -0.100 0.000 1.239 158 W CA 0.189 57.423 57.345 -0.185 0.000 1.653 158 W CB -0.118 29.301 29.460 -0.069 0.000 1.068 158 W HN 0.290 nan 8.180 nan 0.000 0.615 159 H N -1.103 118.039 119.070 0.120 0.000 2.903 159 H HA -0.195 4.362 4.556 0.002 0.000 0.285 159 H C -0.370 175.000 175.328 0.070 0.000 1.231 159 H CA 1.026 57.108 56.048 0.057 0.000 1.135 159 H CB -1.958 27.834 29.762 0.049 0.000 1.328 159 H HN 0.161 nan 8.280 nan 0.000 0.388 160 L N 0.543 121.856 121.223 0.150 0.000 2.346 160 L HA 0.311 4.652 4.340 0.002 0.000 0.276 160 L C 0.893 177.812 176.870 0.082 0.000 1.006 160 L CA -0.179 54.746 54.840 0.142 0.000 0.817 160 L CB 1.258 43.440 42.059 0.205 0.000 1.272 160 L HN 0.089 nan 8.230 nan 0.000 0.421 161 N N 0.916 119.685 118.700 0.116 0.000 2.414 161 N HA 0.069 4.810 4.740 0.002 0.000 0.177 161 N C -0.729 174.947 175.510 0.277 0.000 1.062 161 N CA -0.149 53.002 53.050 0.168 0.000 0.890 161 N CB 0.476 39.054 38.487 0.153 0.000 1.070 161 N HN 0.612 nan 8.380 nan 0.000 0.454 162 D N 2.118 122.649 120.400 0.219 0.000 2.398 162 D HA 0.087 4.728 4.640 0.002 0.000 0.250 162 D C -0.720 175.765 176.300 0.308 0.000 1.287 162 D CA 0.558 54.695 54.000 0.228 0.000 0.992 162 D CB 0.802 41.726 40.800 0.207 0.000 1.071 162 D HN -0.097 nan 8.370 nan 0.000 0.514 163 V N 3.151 123.268 119.914 0.338 0.000 2.638 163 V HA 0.337 4.458 4.120 0.002 0.000 0.306 163 V C -0.002 176.246 176.094 0.258 0.000 1.052 163 V CA -0.881 61.637 62.300 0.364 0.000 0.885 163 V CB 2.556 34.675 31.823 0.492 0.000 0.999 163 V HN 0.371 nan 8.190 nan 0.000 0.424 164 M N 5.555 125.303 119.600 0.246 0.000 2.205 164 M HA 0.666 5.147 4.480 0.002 0.000 0.344 164 M C -1.988 174.405 176.300 0.155 0.000 1.085 164 M CA -0.612 54.774 55.300 0.143 0.000 1.001 164 M CB 1.240 33.893 32.600 0.089 0.000 1.626 164 M HN 0.571 nan 8.290 nan 0.000 0.442 165 L N 6.420 127.702 121.223 0.098 0.000 2.287 165 L HA 0.680 5.021 4.340 0.002 0.000 0.287 165 L C -0.492 176.465 176.870 0.144 0.000 1.022 165 L CA 0.051 54.965 54.840 0.123 0.000 0.814 165 L CB 1.682 43.780 42.059 0.064 0.000 1.217 165 L HN 0.842 nan 8.230 nan 0.000 0.420 166 M N 2.024 121.737 119.600 0.189 0.000 2.578 166 M HA 0.844 5.326 4.480 0.002 0.000 0.276 166 M C -0.550 175.815 176.300 0.109 0.000 1.245 166 M CA -0.158 55.157 55.300 0.024 0.000 0.871 166 M CB 2.619 35.234 32.600 0.025 0.000 1.722 166 M HN 0.675 nan 8.290 nan 0.000 0.473 167 G N 1.372 110.092 108.800 -0.134 0.000 2.350 167 G HA2 0.070 4.032 3.960 0.002 0.000 0.282 167 G HA3 0.070 4.032 3.960 0.002 0.000 0.282 167 G C -2.224 172.667 174.900 -0.015 0.000 1.314 167 G CA -0.682 44.438 45.100 0.033 0.000 0.915 167 G HN 0.715 nan 8.290 nan 0.000 0.499 168 D N 0.303 120.801 120.400 0.162 0.000 2.422 168 D HA 0.464 5.106 4.640 0.002 0.000 0.227 168 D C 0.714 177.290 176.300 0.461 0.000 1.190 168 D CA -0.605 53.519 54.000 0.207 0.000 0.905 168 D CB -0.144 40.651 40.800 -0.007 0.000 1.034 168 D HN 0.152 nan 8.370 nan 0.000 0.507 169 F N 2.076 122.160 119.950 0.224 0.000 2.789 169 F HA 0.152 4.681 4.527 0.002 0.000 0.300 169 F C 1.335 177.243 175.800 0.179 0.000 1.132 169 F CA -0.414 57.709 58.000 0.205 0.000 1.404 169 F CB -0.864 38.286 39.000 0.251 0.000 1.114 169 F HN 0.445 nan 8.300 nan 0.000 0.584 170 N N 0.208 119.116 118.700 0.346 0.000 2.725 170 N HA -0.205 4.537 4.740 0.002 0.000 0.249 170 N C 0.731 176.518 175.510 0.461 0.000 1.103 170 N CA 0.750 53.880 53.050 0.133 0.000 0.707 170 N CB -1.082 37.311 38.487 -0.157 0.000 1.043 170 N HN 0.256 nan 8.380 nan 0.000 0.553 171 A N -0.183 122.985 122.820 0.580 0.000 2.426 171 A HA 0.194 4.515 4.320 0.002 0.000 0.247 171 A C 0.491 178.384 177.584 0.515 0.000 1.389 171 A CA 0.516 52.870 52.037 0.529 0.000 1.129 171 A CB 0.116 19.561 19.000 0.740 0.000 0.928 171 A HN 0.389 nan 8.150 nan 0.000 0.557 172 D N -3.164 117.534 120.400 0.496 0.000 2.792 172 D HA 0.421 5.062 4.640 0.002 0.000 0.335 172 D C 0.538 176.994 176.300 0.260 0.000 1.353 172 D CA 0.410 54.605 54.000 0.323 0.000 0.839 172 D CB 0.443 41.358 40.800 0.191 0.000 1.396 172 D HN 0.183 nan 8.370 nan 0.000 0.479 173 c N -0.853 117.805 118.600 0.096 0.000 0.168 173 c HA -0.248 4.323 4.570 0.002 0.000 0.017 173 c C 2.423 176.475 174.090 -0.064 0.000 0.171 173 c CA 1.021 57.351 56.329 0.002 0.000 0.499 173 c CB -1.863 40.632 42.510 -0.025 0.000 3.212 173 c HN 0.701 nan 8.230 nan 0.000 1.118 174 S N -0.455 115.097 115.700 -0.247 0.000 2.423 174 S HA -0.064 4.408 4.470 0.002 0.000 0.231 174 S C 1.159 175.571 174.600 -0.314 0.000 1.014 174 S CA 2.092 60.062 58.200 -0.383 0.000 0.965 174 S CB -0.298 62.450 63.200 -0.754 0.000 0.785 174 S HN 0.585 nan 8.310 nan 0.000 0.495 175 Y N 0.347 120.697 120.300 0.083 0.000 2.347 175 Y HA 0.270 4.821 4.550 0.002 0.000 0.294 175 Y C 0.719 176.597 175.900 -0.038 0.000 1.117 175 Y CA -0.193 57.923 58.100 0.026 0.000 1.184 175 Y CB -0.008 38.471 38.460 0.031 0.000 1.047 175 Y HN -0.056 nan 8.280 nan 0.000 0.546 176 V N 1.678 121.620 119.914 0.045 0.000 2.398 176 V HA 0.286 4.407 4.120 0.002 0.000 0.282 176 V C -0.018 175.976 176.094 -0.167 0.000 1.014 176 V CA -0.861 61.318 62.300 -0.203 0.000 0.838 176 V CB 0.919 32.465 31.823 -0.461 0.000 1.018 176 V HN 0.282 nan 8.190 nan 0.000 0.432 177 T N 0.881 115.344 114.554 -0.151 0.000 2.862 177 T HA 0.329 4.681 4.350 0.002 0.000 0.276 177 T C 1.397 176.080 174.700 -0.029 0.000 0.974 177 T CA 0.150 62.217 62.100 -0.055 0.000 0.966 177 T CB 1.578 70.423 68.868 -0.038 0.000 1.072 177 T HN 0.317 nan 8.240 nan 0.000 0.538 178 S N 1.006 116.752 115.700 0.076 0.000 2.368 178 S HA -0.162 4.309 4.470 0.002 0.000 0.226 178 S C 2.211 176.901 174.600 0.150 0.000 1.044 178 S CA 2.009 60.308 58.200 0.165 0.000 1.062 178 S CB -0.867 62.392 63.200 0.098 0.000 0.931 178 S HN 0.975 nan 8.310 nan 0.000 0.440 179 S N 0.804 116.539 115.700 0.059 0.000 2.607 179 S HA 0.075 4.546 4.470 0.002 0.000 0.224 179 S C 1.270 175.878 174.600 0.012 0.000 0.969 179 S CA 0.164 58.389 58.200 0.042 0.000 0.927 179 S CB -0.259 62.951 63.200 0.016 0.000 0.772 179 S HN 0.549 nan 8.310 nan 0.000 0.533 180 Q N -0.647 119.122 119.800 -0.050 0.000 2.408 180 Q HA 0.161 4.502 4.340 0.002 0.000 0.205 180 Q C 0.851 176.771 176.000 -0.133 0.000 0.919 180 Q CA 0.143 55.869 55.803 -0.128 0.000 0.932 180 Q CB -0.191 28.424 28.738 -0.206 0.000 1.058 180 Q HN 0.749 nan 8.270 nan 0.000 0.517 181 W N 0.795 122.071 121.300 -0.040 0.000 2.421 181 W HA -0.121 4.540 4.660 0.002 0.000 0.270 181 W C 2.266 178.747 176.519 -0.064 0.000 1.233 181 W CA 0.708 58.010 57.345 -0.071 0.000 1.226 181 W CB 0.109 29.500 29.460 -0.115 0.000 1.121 181 W HN 0.032 nan 8.180 nan 0.000 0.579 182 S N -0.560 115.226 115.700 0.143 0.000 2.419 182 S HA -0.161 4.310 4.470 0.002 0.000 0.233 182 S C 1.786 176.409 174.600 0.039 0.000 1.016 182 S CA 1.486 59.730 58.200 0.074 0.000 0.974 182 S CB -0.364 62.861 63.200 0.041 0.000 0.786 182 S HN 0.135 nan 8.310 nan 0.000 0.492 183 S N 0.571 116.280 115.700 0.015 0.000 2.522 183 S HA 0.241 4.713 4.470 0.002 0.000 0.227 183 S C 0.525 175.117 174.600 -0.014 0.000 0.986 183 S CA 0.290 58.481 58.200 -0.016 0.000 0.929 183 S CB -0.058 63.114 63.200 -0.046 0.000 0.769 183 S HN 0.392 nan 8.310 nan 0.000 0.529 184 I N 1.991 122.579 120.570 0.030 0.000 2.306 184 I HA 0.275 4.446 4.170 0.002 0.000 0.288 184 I C 1.061 177.223 176.117 0.076 0.000 1.036 184 I CA -0.385 60.955 61.300 0.066 0.000 1.221 184 I CB 1.202 39.276 38.000 0.123 0.000 1.385 184 I HN -0.016 nan 8.210 nan 0.000 0.472 185 R N 3.169 123.661 120.500 -0.012 0.000 2.148 185 R HA -0.121 4.220 4.340 0.002 0.000 0.227 185 R C 1.901 178.234 176.300 0.055 0.000 1.103 185 R CA 0.957 56.979 56.100 -0.131 0.000 0.983 185 R CB -0.025 29.935 30.300 -0.566 0.000 0.874 185 R HN 0.538 nan 8.270 nan 0.000 0.451 186 L N 0.408 121.710 121.223 0.132 0.000 2.362 186 L HA -0.066 4.275 4.340 0.002 0.000 0.219 186 L C 2.072 179.228 176.870 0.476 0.000 1.134 186 L CA 1.499 56.383 54.840 0.074 0.000 0.807 186 L CB -0.042 42.028 42.059 0.017 0.000 0.927 186 L HN -0.086 nan 8.230 nan 0.000 0.447 187 R N -1.518 119.229 120.500 0.411 0.000 2.167 187 R HA 0.036 4.378 4.340 0.002 0.000 0.201 187 R C 2.197 178.594 176.300 0.161 0.000 1.024 187 R CA 1.348 57.599 56.100 0.251 0.000 1.053 187 R CB -0.418 29.877 30.300 -0.008 0.000 0.987 187 R HN 0.448 nan 8.270 nan 0.000 0.493 188 T N -2.316 112.323 114.554 0.142 0.000 3.023 188 T HA 0.061 4.413 4.350 0.002 0.000 0.266 188 T C 0.979 175.756 174.700 0.128 0.000 1.093 188 T CA 0.478 62.632 62.100 0.090 0.000 1.129 188 T CB -0.190 68.705 68.868 0.046 0.000 0.899 188 T HN 0.080 nan 8.240 nan 0.000 0.491 189 S N 1.881 117.714 115.700 0.222 0.000 2.505 189 S HA 0.280 4.751 4.470 0.002 0.000 0.276 189 S C 1.277 176.055 174.600 0.297 0.000 1.274 189 S CA -0.324 58.044 58.200 0.282 0.000 1.053 189 S CB 0.500 63.976 63.200 0.460 0.000 0.919 189 S HN 0.524 nan 8.310 nan 0.000 0.490 190 S N 3.554 119.345 115.700 0.151 0.000 2.660 190 S HA -0.027 4.444 4.470 0.002 0.000 0.223 190 S C 1.446 176.045 174.600 -0.003 0.000 0.963 190 S CA 0.402 58.659 58.200 0.095 0.000 0.932 190 S CB -0.449 62.784 63.200 0.055 0.000 0.775 190 S HN 0.751 nan 8.310 nan 0.000 0.531 191 T N 1.883 116.360 114.554 -0.129 0.000 2.867 191 T HA 0.126 4.477 4.350 0.002 0.000 0.268 191 T C 0.023 174.352 174.700 -0.618 0.000 1.057 191 T CA 0.851 62.659 62.100 -0.486 0.000 1.136 191 T CB -0.339 67.997 68.868 -0.886 0.000 0.874 191 T HN 0.489 nan 8.240 nan 0.000 0.466 192 F N 1.096 121.062 119.950 0.027 0.000 2.421 192 F HA 0.548 5.076 4.527 0.002 0.000 0.337 192 F C 0.303 176.179 175.800 0.127 0.000 1.105 192 F CA -1.348 56.665 58.000 0.022 0.000 1.049 192 F CB 1.178 40.208 39.000 0.049 0.000 1.139 192 F HN -0.168 nan 8.300 nan 0.000 0.479 193 Q N 2.377 122.310 119.800 0.222 0.000 2.322 193 Q HA 0.356 4.697 4.340 0.002 0.000 0.265 193 Q C -1.915 174.190 176.000 0.175 0.000 0.985 193 Q CA -0.734 55.196 55.803 0.213 0.000 0.849 193 Q CB 1.083 29.878 28.738 0.096 0.000 1.274 193 Q HN 0.665 nan 8.270 nan 0.000 0.449 194 W N 5.875 127.205 121.300 0.050 0.000 2.311 194 W HA 0.297 4.958 4.660 0.002 0.000 0.317 194 W C 0.333 176.854 176.519 0.003 0.000 1.065 194 W CA -0.420 56.943 57.345 0.031 0.000 1.364 194 W CB 0.589 30.046 29.460 -0.004 0.000 1.233 194 W HN 0.742 nan 8.180 nan 0.000 0.409 195 L N 3.475 124.763 121.223 0.109 0.000 2.109 195 L HA -0.021 4.320 4.340 0.002 0.000 0.207 195 L C 0.865 177.776 176.870 0.068 0.000 1.086 195 L CA 0.663 55.538 54.840 0.059 0.000 0.760 195 L CB -0.249 41.811 42.059 0.003 0.000 0.910 195 L HN 0.196 nan 8.230 nan 0.000 0.437 196 I N 1.982 122.604 120.570 0.087 0.000 2.312 196 I HA 0.230 4.402 4.170 0.002 0.000 0.291 196 I C -1.995 174.203 176.117 0.135 0.000 1.031 196 I CA -2.369 58.986 61.300 0.090 0.000 1.293 196 I CB 0.405 38.448 38.000 0.072 0.000 1.403 196 I HN -0.122 nan 8.210 nan 0.000 0.484 197 P HA 0.233 nan 4.420 nan 0.000 0.276 197 P C 0.084 177.400 177.300 0.026 0.000 1.261 197 P CA -0.301 62.821 63.100 0.037 0.000 0.800 197 P CB 1.348 33.051 31.700 0.006 0.000 1.066 198 D N -0.527 119.850 120.400 -0.039 0.000 2.263 198 D HA -0.076 4.565 4.640 0.002 0.000 0.208 198 D C 1.426 177.728 176.300 0.003 0.000 0.971 198 D CA 1.369 55.355 54.000 -0.023 0.000 0.867 198 D CB -0.367 40.359 40.800 -0.123 0.000 0.929 198 D HN 0.246 nan 8.370 nan 0.000 0.492 199 S N -0.057 115.635 115.700 -0.012 0.000 2.593 199 S HA 0.230 4.701 4.470 0.002 0.000 0.217 199 S C 0.875 175.474 174.600 -0.001 0.000 0.966 199 S CA -0.237 57.957 58.200 -0.011 0.000 0.914 199 S CB 0.278 63.467 63.200 -0.019 0.000 0.776 199 S HN 0.289 nan 8.310 nan 0.000 0.523 200 A N 1.808 124.637 122.820 0.015 0.000 2.351 200 A HA 0.444 4.765 4.320 0.002 0.000 0.257 200 A C -0.178 177.418 177.584 0.020 0.000 1.087 200 A CA -0.398 51.654 52.037 0.024 0.000 0.798 200 A CB 0.267 19.294 19.000 0.044 0.000 1.033 200 A HN 0.182 nan 8.150 nan 0.000 0.488 201 D N 0.622 121.041 120.400 0.032 0.000 2.441 201 D HA 0.355 4.996 4.640 0.002 0.000 0.231 201 D C 0.780 177.148 176.300 0.113 0.000 1.073 201 D CA 0.279 54.294 54.000 0.026 0.000 0.850 201 D CB 0.887 41.700 40.800 0.022 0.000 1.062 201 D HN 0.440 nan 8.370 nan 0.000 0.524 202 T N -0.030 114.557 114.554 0.056 0.000 3.176 202 T HA 0.189 4.540 4.350 0.002 0.000 0.263 202 T C 0.521 175.158 174.700 -0.106 0.000 1.021 202 T CA -0.275 61.914 62.100 0.149 0.000 0.905 202 T CB -0.341 68.644 68.868 0.195 0.000 1.057 202 T HN 0.331 nan 8.240 nan 0.000 0.558 203 T N -1.401 112.950 114.554 -0.338 0.000 2.823 203 T HA 0.757 5.108 4.350 0.002 0.000 0.279 203 T C 1.382 175.540 174.700 -0.903 0.000 0.998 203 T CA -0.309 61.458 62.100 -0.555 0.000 0.994 203 T CB 1.711 70.352 68.868 -0.379 0.000 0.960 203 T HN 0.089 nan 8.240 nan 0.000 0.448 204 A N 3.025 125.282 122.820 -0.939 0.000 2.066 204 A HA 0.185 4.507 4.320 0.002 0.000 0.218 204 A C 1.698 179.077 177.584 -0.341 0.000 1.157 204 A CA 1.204 52.767 52.037 -0.790 0.000 0.670 204 A CB -1.220 17.495 19.000 -0.475 0.000 0.804 204 A HN 1.109 nan 8.150 nan 0.000 0.453 205 T N -2.383 112.030 114.554 -0.235 0.000 2.715 205 T HA 0.232 4.583 4.350 0.002 0.000 0.320 205 T C 1.310 175.944 174.700 -0.110 0.000 1.046 205 T CA 0.437 62.463 62.100 -0.123 0.000 0.983 205 T CB 0.428 69.249 68.868 -0.078 0.000 1.183 205 T HN 0.583 nan 8.240 nan 0.000 0.522 206 S N -0.822 114.837 115.700 -0.069 0.000 2.555 206 S HA 0.064 4.535 4.470 0.002 0.000 0.230 206 S C 1.112 175.672 174.600 -0.065 0.000 0.978 206 S CA 0.226 58.392 58.200 -0.058 0.000 0.934 206 S CB -1.436 61.741 63.200 -0.038 0.000 0.766 206 S HN 1.115 nan 8.310 nan 0.000 0.533 207 T N 0.814 115.320 114.554 -0.081 0.000 2.813 207 T HA 0.304 4.655 4.350 0.002 0.000 0.297 207 T C -0.204 174.421 174.700 -0.125 0.000 1.036 207 T CA -0.746 61.298 62.100 -0.094 0.000 1.044 207 T CB 0.590 69.403 68.868 -0.091 0.000 0.993 207 T HN 0.215 nan 8.240 nan 0.000 0.535 208 N N 0.976 119.599 118.700 -0.128 0.000 2.682 208 N HA 0.332 5.073 4.740 0.002 0.000 0.252 208 N C -1.804 173.604 175.510 -0.170 0.000 1.081 208 N CA -0.540 52.438 53.050 -0.120 0.000 0.844 208 N CB 0.172 38.615 38.487 -0.072 0.000 1.167 208 N HN 0.711 nan 8.380 nan 0.000 0.523 209 c N 1.430 119.867 118.600 -0.273 0.000 2.609 209 c HA 0.696 5.268 4.570 0.002 0.000 0.313 209 c C 0.595 174.494 174.090 -0.318 0.000 1.175 209 c CA -1.061 55.020 56.329 -0.413 0.000 1.434 209 c CB 0.926 42.834 42.510 -1.004 0.000 2.005 209 c HN 0.711 nan 8.230 nan 0.000 0.471 210 A N 1.938 124.688 122.820 -0.117 0.000 3.078 210 A HA 0.427 4.748 4.320 0.002 0.000 0.279 210 A C 0.335 178.047 177.584 0.213 0.000 1.594 210 A CA -0.011 52.062 52.037 0.060 0.000 1.301 210 A CB -0.404 18.659 19.000 0.105 0.000 1.162 210 A HN 0.888 nan 8.150 nan 0.000 0.585 211 Y N 0.441 120.862 120.300 0.201 0.000 2.220 211 Y HA -0.057 4.494 4.550 0.002 0.000 0.291 211 Y C 0.472 176.515 175.900 0.238 0.000 1.129 211 Y CA 0.261 58.523 58.100 0.271 0.000 1.161 211 Y CB -0.371 38.282 38.460 0.322 0.000 0.997 211 Y HN 0.531 nan 8.280 nan 0.000 0.522 212 D N 0.882 121.498 120.400 0.360 0.000 2.308 212 D HA 0.331 4.972 4.640 0.002 0.000 0.251 212 D C 0.010 176.305 176.300 -0.008 0.000 1.127 212 D CA -0.018 54.074 54.000 0.154 0.000 0.876 212 D CB 0.770 41.703 40.800 0.222 0.000 1.176 212 D HN -0.159 nan 8.370 nan 0.000 0.446 213 R N 1.840 122.160 120.500 -0.301 0.000 2.808 213 R HA 0.626 4.967 4.340 0.002 0.000 0.272 213 R C -1.002 175.035 176.300 -0.438 0.000 0.995 213 R CA -0.840 55.050 56.100 -0.350 0.000 0.917 213 R CB 1.511 31.519 30.300 -0.487 0.000 1.217 213 R HN 0.458 nan 8.270 nan 0.000 0.471 214 I N 1.407 121.815 120.570 -0.270 0.000 2.468 214 I HA 0.358 4.529 4.170 0.002 0.000 0.285 214 I C -0.568 175.402 176.117 -0.243 0.000 1.039 214 I CA -0.925 60.245 61.300 -0.216 0.000 1.074 214 I CB 2.188 40.118 38.000 -0.116 0.000 1.228 214 I HN 0.033 nan 8.210 nan 0.000 0.436 215 V N 6.635 126.379 119.914 -0.282 0.000 2.628 215 V HA 0.651 4.772 4.120 0.002 0.000 0.306 215 V C -0.180 175.846 176.094 -0.115 0.000 1.045 215 V CA -0.736 61.354 62.300 -0.350 0.000 0.905 215 V CB 2.173 33.631 31.823 -0.609 0.000 0.997 215 V HN 0.508 nan 8.190 nan 0.000 0.436 216 V N 0.784 120.674 119.914 -0.040 0.000 2.876 216 V HA 1.059 5.180 4.120 0.002 0.000 0.312 216 V C -0.284 175.834 176.094 0.040 0.000 1.085 216 V CA -0.851 61.457 62.300 0.014 0.000 0.945 216 V CB 1.584 33.391 31.823 -0.027 0.000 1.017 216 V HN 1.218 nan 8.190 nan 0.000 0.428 217 A N 1.578 124.412 122.820 0.023 0.000 2.435 217 A HA 1.064 5.385 4.320 0.002 0.000 0.304 217 A C 0.178 177.776 177.584 0.022 0.000 1.064 217 A CA -0.401 51.562 52.037 -0.123 0.000 0.727 217 A CB 1.523 20.240 19.000 -0.472 0.000 1.284 217 A HN 2.875 nan 8.150 nan 0.000 0.415 218 G N 0.364 109.164 108.800 0.001 0.000 3.363 218 G HA2 0.267 4.228 3.960 0.002 0.000 0.685 218 G HA3 0.267 4.228 3.960 0.002 0.000 0.685 218 G C 0.387 175.299 174.900 0.020 0.000 1.199 218 G CA 0.275 45.410 45.100 0.058 0.000 0.946 218 G HN 1.844 nan 8.290 nan 0.000 0.558 219 S N 2.102 117.813 115.700 0.018 0.000 2.383 219 S HA -0.046 4.426 4.470 0.002 0.000 0.227 219 S C 2.378 176.984 174.600 0.010 0.000 1.026 219 S CA 1.257 59.462 58.200 0.008 0.000 0.981 219 S CB -0.112 63.093 63.200 0.009 0.000 0.818 219 S HN 0.735 nan 8.310 nan 0.000 0.472 220 L N 0.722 121.958 121.223 0.022 0.000 2.017 220 L HA -0.023 4.319 4.340 0.002 0.000 0.208 220 L C 2.633 179.503 176.870 0.001 0.000 1.073 220 L CA 1.366 56.218 54.840 0.020 0.000 0.745 220 L CB -0.315 41.767 42.059 0.039 0.000 0.894 220 L HN 0.371 nan 8.230 nan 0.000 0.432 221 L N -0.752 120.469 121.223 -0.004 0.000 2.027 221 L HA -0.271 4.070 4.340 0.002 0.000 0.206 221 L C 2.553 179.384 176.870 -0.066 0.000 1.074 221 L CA 1.502 56.304 54.840 -0.064 0.000 0.745 221 L CB -0.257 41.766 42.059 -0.061 0.000 0.898 221 L HN 0.399 nan 8.230 nan 0.000 0.433 222 Q N -0.385 119.393 119.800 -0.036 0.000 2.135 222 Q HA -0.215 4.126 4.340 0.002 0.000 0.204 222 Q C 2.212 178.196 176.000 -0.027 0.000 0.981 222 Q CA 2.154 57.939 55.803 -0.030 0.000 0.856 222 Q CB -0.125 28.603 28.738 -0.017 0.000 0.902 222 Q HN 0.672 nan 8.270 nan 0.000 0.425 223 S N -0.767 114.921 115.700 -0.020 0.000 2.453 223 S HA -0.064 4.407 4.470 0.002 0.000 0.231 223 S C 1.935 176.522 174.600 -0.023 0.000 1.005 223 S CA 1.061 59.252 58.200 -0.015 0.000 0.949 223 S CB -0.006 63.191 63.200 -0.006 0.000 0.774 223 S HN 0.164 nan 8.310 nan 0.000 0.510 224 S N 0.477 116.154 115.700 -0.038 0.000 2.461 224 S HA 0.196 4.667 4.470 0.002 0.000 0.228 224 S C 0.622 175.186 174.600 -0.060 0.000 1.005 224 S CA -0.105 58.065 58.200 -0.050 0.000 0.942 224 S CB -0.455 62.702 63.200 -0.072 0.000 0.776 224 S HN 0.394 nan 8.310 nan 0.000 0.514 225 V N 2.717 122.593 119.914 -0.064 0.000 2.585 225 V HA 0.108 4.230 4.120 0.002 0.000 0.296 225 V C 0.217 176.291 176.094 -0.033 0.000 1.035 225 V CA -0.181 62.085 62.300 -0.057 0.000 1.084 225 V CB 1.169 32.961 31.823 -0.053 0.000 0.953 225 V HN 0.127 nan 8.190 nan 0.000 0.483 226 V N 8.244 128.142 119.914 -0.026 0.000 2.455 226 V HA 0.187 4.308 4.120 0.002 0.000 0.273 226 V C -2.029 174.059 176.094 -0.011 0.000 1.045 226 V CA -1.454 60.837 62.300 -0.015 0.000 0.976 226 V CB 1.205 33.022 31.823 -0.010 0.000 0.993 226 V HN 0.812 nan 8.190 nan 0.000 0.475 227 P HA 0.210 nan 4.420 nan 0.000 0.267 227 P C 0.857 178.156 177.300 -0.001 0.000 1.209 227 P CA 1.120 64.218 63.100 -0.004 0.000 0.763 227 P CB 0.589 32.287 31.700 -0.003 0.000 0.816 228 G N 2.870 111.671 108.800 0.001 0.000 2.148 228 G HA2 -0.300 3.661 3.960 0.002 0.000 0.254 228 G HA3 -0.300 3.661 3.960 0.002 0.000 0.254 228 G C 1.082 175.985 174.900 0.005 0.000 0.981 228 G CA 0.553 45.655 45.100 0.003 0.000 0.670 228 G HN 0.572 nan 8.290 nan 0.000 0.528 229 S N -0.839 114.863 115.700 0.004 0.000 2.470 229 S HA 0.579 5.050 4.470 0.002 0.000 0.225 229 S C 1.444 176.051 174.600 0.012 0.000 1.006 229 S CA 1.231 59.436 58.200 0.008 0.000 0.934 229 S CB 0.298 63.500 63.200 0.004 0.000 0.778 229 S HN 1.886 nan 8.310 nan 0.000 0.517 230 A N 1.544 124.368 122.820 0.005 0.000 2.444 230 A HA 0.731 5.052 4.320 0.002 0.000 0.273 230 A C 0.306 177.901 177.584 0.017 0.000 1.136 230 A CA 0.156 52.196 52.037 0.005 0.000 0.799 230 A CB -0.516 18.484 19.000 -0.001 0.000 1.081 230 A HN 1.196 nan 8.150 nan 0.000 0.509 231 A N 4.202 127.038 122.820 0.027 0.000 2.597 231 A HA 0.803 5.124 4.320 0.002 0.000 0.292 231 A C -3.314 174.306 177.584 0.059 0.000 1.057 231 A CA -1.304 50.756 52.037 0.037 0.000 0.674 231 A CB 0.950 19.970 19.000 0.033 0.000 1.278 231 A HN 0.515 nan 8.150 nan 0.000 0.416 232 P HA 0.408 nan 4.420 nan 0.000 0.275 232 P C -0.885 176.446 177.300 0.051 0.000 1.228 232 P CA -0.006 63.150 63.100 0.094 0.000 0.786 232 P CB 0.267 32.047 31.700 0.132 0.000 0.927 233 F N 2.573 122.477 119.950 -0.077 0.000 2.313 233 F HA 0.237 4.765 4.527 0.001 0.000 0.369 233 F C 0.049 175.636 175.800 -0.355 0.000 1.109 233 F CA -1.176 56.744 58.000 -0.133 0.000 1.132 233 F CB -0.091 38.916 39.000 0.012 0.000 1.291 233 F HN 0.120 nan 8.300 nan 0.000 0.496 234 D N 6.555 126.245 120.400 -1.183 0.000 2.383 234 D HA -0.022 4.619 4.640 0.002 0.000 0.245 234 D C 1.012 176.503 176.300 -1.347 0.000 1.263 234 D CA -0.168 52.890 54.000 -1.570 0.000 0.936 234 D CB -0.080 40.022 40.800 -1.164 0.000 1.053 234 D HN 0.495 nan 8.370 nan 0.000 0.507 235 F N 2.030 121.339 119.950 -1.067 0.000 2.325 235 F HA -0.023 4.505 4.527 0.002 0.000 0.299 235 F C 2.113 177.652 175.800 -0.435 0.000 1.090 235 F CA 0.216 57.719 58.000 -0.828 0.000 1.392 235 F CB -0.584 38.303 39.000 -0.188 0.000 1.053 235 F HN 0.320 nan 8.300 nan 0.000 0.521 236 Q N 1.477 120.941 119.800 -0.561 0.000 2.020 236 Q HA -0.153 4.188 4.340 0.002 0.000 0.202 236 Q C 2.427 178.294 176.000 -0.222 0.000 0.982 236 Q CA 1.771 57.409 55.803 -0.274 0.000 0.838 236 Q CB -0.381 28.206 28.738 -0.253 0.000 0.899 236 Q HN 0.507 nan 8.270 nan 0.000 0.423 237 A N 0.880 123.503 122.820 -0.329 0.000 1.877 237 A HA -0.116 4.205 4.320 0.002 0.000 0.216 237 A C 2.320 179.762 177.584 -0.237 0.000 1.186 237 A CA 1.786 53.670 52.037 -0.255 0.000 0.620 237 A CB -1.065 17.756 19.000 -0.298 0.000 0.822 237 A HN 0.571 nan 8.150 nan 0.000 0.443 238 A N -1.407 121.173 122.820 -0.399 0.000 1.908 238 A HA -0.110 4.211 4.320 0.002 0.000 0.218 238 A C 1.897 179.347 177.584 -0.223 0.000 1.181 238 A CA 1.847 53.642 52.037 -0.404 0.000 0.627 238 A CB -0.675 17.900 19.000 -0.709 0.000 0.818 238 A HN 0.633 nan 8.150 nan 0.000 0.445 239 Y N -1.380 118.965 120.300 0.075 0.000 2.449 239 Y HA 0.408 4.960 4.550 0.003 0.000 0.254 239 Y C 1.650 177.602 175.900 0.087 0.000 1.140 239 Y CA -0.613 57.571 58.100 0.139 0.000 1.272 239 Y CB -0.539 38.076 38.460 0.257 0.000 1.114 239 Y HN 0.431 nan 8.280 nan 0.000 0.525 240 G N 1.445 110.319 108.800 0.122 0.000 2.298 240 G HA2 -0.268 3.693 3.960 0.002 0.000 0.287 240 G HA3 -0.268 3.693 3.960 0.002 0.000 0.287 240 G C -0.211 174.740 174.900 0.085 0.000 1.075 240 G CA 0.033 45.178 45.100 0.074 0.000 0.960 240 G HN 0.274 nan 8.290 nan 0.000 0.502 241 L N -0.135 121.130 121.223 0.071 0.000 2.421 241 L HA 0.611 4.953 4.340 0.002 0.000 0.263 241 L C 1.294 178.174 176.870 0.017 0.000 1.122 241 L CA -0.639 54.228 54.840 0.045 0.000 0.804 241 L CB 1.299 43.375 42.059 0.028 0.000 1.150 241 L HN 0.248 nan 8.230 nan 0.000 0.457 242 S N 0.248 115.960 115.700 0.019 0.000 2.603 242 S HA 0.042 4.514 4.470 0.002 0.000 0.268 242 S C 0.965 175.570 174.600 0.008 0.000 1.317 242 S CA -0.423 57.786 58.200 0.014 0.000 1.012 242 S CB 0.891 64.103 63.200 0.020 0.000 0.926 242 S HN 0.680 nan 8.310 nan 0.000 0.539 243 N N 1.807 120.509 118.700 0.003 0.000 2.142 243 N HA -0.135 4.606 4.740 0.002 0.000 0.186 243 N C 1.838 177.358 175.510 0.016 0.000 1.023 243 N CA 1.895 54.944 53.050 -0.001 0.000 0.852 243 N CB -0.215 38.266 38.487 -0.010 0.000 0.998 243 N HN 0.807 nan 8.380 nan 0.000 0.424 244 E N -0.455 119.757 120.200 0.020 0.000 2.204 244 E HA -0.232 4.119 4.350 0.002 0.000 0.194 244 E C 1.862 178.485 176.600 0.039 0.000 0.989 244 E CA 1.003 57.420 56.400 0.028 0.000 0.824 244 E CB -0.198 29.517 29.700 0.024 0.000 0.756 244 E HN 0.403 nan 8.360 nan 0.000 0.477 245 M N 1.251 120.871 119.600 0.035 0.000 2.248 245 M HA 0.146 4.627 4.480 0.002 0.000 0.265 245 M C 2.227 178.567 176.300 0.066 0.000 1.079 245 M CA 1.793 57.111 55.300 0.030 0.000 1.150 245 M CB -0.112 32.489 32.600 0.003 0.000 1.366 245 M HN 0.154 nan 8.290 nan 0.000 0.433 246 A N 0.142 123.015 122.820 0.088 0.000 1.940 246 A HA -0.110 4.211 4.320 0.002 0.000 0.219 246 A C 2.023 179.774 177.584 0.277 0.000 1.176 246 A CA 1.571 53.742 52.037 0.224 0.000 0.631 246 A CB -1.028 18.003 19.000 0.052 0.000 0.814 246 A HN 0.519 nan 8.150 nan 0.000 0.446 247 L N -0.640 120.666 121.223 0.137 0.000 2.141 247 L HA 0.002 4.344 4.340 0.002 0.000 0.209 247 L C 2.783 179.728 176.870 0.124 0.000 1.094 247 L CA 1.636 56.547 54.840 0.118 0.000 0.763 247 L CB -0.769 41.325 42.059 0.058 0.000 0.908 247 L HN 0.381 nan 8.230 nan 0.000 0.437 248 A N -1.168 121.715 122.820 0.104 0.000 2.121 248 A HA -0.086 4.236 4.320 0.002 0.000 0.218 248 A C 2.214 179.852 177.584 0.090 0.000 1.154 248 A CA 1.233 53.318 52.037 0.079 0.000 0.679 248 A CB -0.524 18.511 19.000 0.058 0.000 0.795 248 A HN 0.419 nan 8.150 nan 0.000 0.458 249 I N -2.225 118.428 120.570 0.139 0.000 2.270 249 I HA 0.047 4.219 4.170 0.002 0.000 0.239 249 I C 1.051 177.256 176.117 0.146 0.000 1.080 249 I CA 1.016 62.386 61.300 0.117 0.000 1.383 249 I CB 0.113 38.147 38.000 0.057 0.000 1.097 249 I HN 0.285 nan 8.210 nan 0.000 0.420 250 S N -0.639 115.240 115.700 0.300 0.000 2.597 250 S HA 0.099 4.570 4.470 0.002 0.000 0.274 250 S C -1.097 173.707 174.600 0.339 0.000 1.132 250 S CA -0.586 57.799 58.200 0.308 0.000 0.835 250 S CB 1.045 64.469 63.200 0.373 0.000 1.092 250 S HN 0.403 nan 8.310 nan 0.000 0.457 251 D N 0.530 121.082 120.400 0.254 0.000 2.349 251 D HA 0.130 4.772 4.640 0.002 0.000 0.214 251 D C 0.134 176.431 176.300 -0.005 0.000 1.063 251 D CA 0.361 54.430 54.000 0.114 0.000 0.847 251 D CB -0.170 40.682 40.800 0.086 0.000 0.933 251 D HN 0.528 nan 8.370 nan 0.000 0.513 252 H N -0.325 118.830 119.070 0.141 0.000 2.569 252 H HA 0.248 4.805 4.556 0.002 0.000 0.357 252 H C -0.657 174.872 175.328 0.334 0.000 1.153 252 H CA -0.671 55.464 56.048 0.145 0.000 1.193 252 H CB 1.356 31.264 29.762 0.245 0.000 1.602 252 H HN -0.101 nan 8.280 nan 0.000 0.523 253 Y N 1.405 121.929 120.300 0.374 0.000 2.320 253 Y HA 0.185 4.736 4.550 0.002 0.000 0.324 253 Y C -1.887 174.151 175.900 0.231 0.000 1.190 253 Y CA -2.909 55.362 58.100 0.286 0.000 1.215 253 Y CB 0.039 38.523 38.460 0.039 0.000 1.221 253 Y HN 0.434 nan 8.280 nan 0.000 0.486 254 P HA 0.121 nan 4.420 nan 0.000 0.272 254 P C -0.954 176.405 177.300 0.099 0.000 1.223 254 P CA -0.215 62.865 63.100 -0.033 0.000 0.784 254 P CB 0.674 32.188 31.700 -0.309 0.000 0.923 255 V N -0.630 119.308 119.914 0.040 0.000 2.513 255 V HA 0.721 4.842 4.120 0.002 0.000 0.299 255 V C -0.147 175.894 176.094 -0.089 0.000 1.035 255 V CA -0.866 61.447 62.300 0.021 0.000 0.889 255 V CB 1.389 33.230 31.823 0.030 0.000 0.988 255 V HN 0.697 nan 8.190 nan 0.000 0.440 256 E N 3.059 123.219 120.200 -0.066 0.000 2.392 256 E HA 0.877 5.228 4.350 0.002 0.000 0.269 256 E C -1.617 174.959 176.600 -0.040 0.000 0.924 256 E CA -1.081 55.244 56.400 -0.124 0.000 0.784 256 E CB 2.850 32.521 29.700 -0.048 0.000 1.292 256 E HN 0.762 nan 8.360 nan 0.000 0.447 257 V N 0.257 120.144 119.914 -0.044 0.000 3.087 257 V HA 0.532 4.653 4.120 0.002 0.000 0.306 257 V C -1.560 174.528 176.094 -0.011 0.000 1.187 257 V CA -0.268 62.016 62.300 -0.026 0.000 0.999 257 V CB 2.593 34.386 31.823 -0.050 0.000 1.049 257 V HN 0.899 nan 8.190 nan 0.000 0.431 258 T N 6.289 120.837 114.554 -0.010 0.000 2.797 258 T HA 0.652 5.003 4.350 0.002 0.000 0.279 258 T C -0.599 174.083 174.700 -0.031 0.000 0.991 258 T CA -0.282 61.815 62.100 -0.005 0.000 0.979 258 T CB 1.129 70.002 68.868 0.008 0.000 0.943 258 T HN 0.582 nan 8.240 nan 0.000 0.444 259 L N 1.970 123.171 121.223 -0.038 0.000 2.331 259 L HA 0.712 5.053 4.340 0.002 0.000 0.275 259 L C 0.600 177.455 176.870 -0.025 0.000 1.022 259 L CA -0.699 54.106 54.840 -0.060 0.000 0.812 259 L CB 1.964 43.957 42.059 -0.110 0.000 1.257 259 L HN 0.567 nan 8.230 nan 0.000 0.435 260 T N 0.000 114.540 114.554 -0.024 0.000 3.816 260 T HA 0.000 4.351 4.350 0.002 0.000 0.228 260 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 260 T CB 0.000 68.864 68.868 -0.006 0.000 0.612 260 T HN 0.000 nan 8.240 nan 0.000 0.658