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 2efe_1_B DATA FIRST_RESID 8 DATA SEQUENCE SINAKLVLLG DVGAGKSSLV LRFVKDQFVE FQESTIGAAF FSQTLAVNDA DATA SEQUENCE TVKFEIWDTA GQERYHSLAP MYYRGAAAAI IVFDVTNQAS FERAKKWVQE DATA SEQUENCE LQAQGNPNMV MALAGNKSDL LDARKVTAED AQTYAQENGL FFMETSAKTA DATA SEQUENCE TNVKEIFYEI ARRLP 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.590 174.600 -0.017 0.000 1.055 8 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 8 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 9 I N 4.006 124.554 120.570 -0.036 0.000 2.291 9 I HA 0.350 4.389 4.170 -0.219 0.000 0.290 9 I C -0.813 175.272 176.117 -0.053 0.000 1.050 9 I CA -0.413 60.862 61.300 -0.042 0.000 1.245 9 I CB 0.395 38.358 38.000 -0.060 0.000 1.405 9 I HN 0.140 nan 8.210 nan 0.000 0.478 10 N N 6.174 124.867 118.700 -0.011 0.000 2.422 10 N HA 0.475 5.084 4.740 -0.219 0.000 0.264 10 N C -0.401 175.134 175.510 0.041 0.000 1.063 10 N CA -0.162 52.899 53.050 0.019 0.000 0.959 10 N CB 2.010 40.528 38.487 0.052 0.000 1.087 10 N HN 0.620 nan 8.380 nan 0.000 0.483 11 A N 2.185 125.048 122.820 0.072 0.000 2.318 11 A HA 0.350 4.539 4.320 -0.219 0.000 0.324 11 A C 0.075 177.806 177.584 0.245 0.000 1.170 11 A CA -0.821 51.318 52.037 0.169 0.000 0.810 11 A CB 1.127 20.278 19.000 0.252 0.000 1.198 11 A HN 0.567 nan 8.150 nan 0.000 0.484 12 K N 2.925 123.409 120.400 0.139 0.000 2.248 12 K HA 0.561 4.750 4.320 -0.219 0.000 0.281 12 K C -1.561 175.069 176.600 0.050 0.000 1.054 12 K CA -0.294 56.026 56.287 0.054 0.000 0.903 12 K CB 0.639 33.042 32.500 -0.162 0.000 1.077 12 K HN 0.686 nan 8.250 nan 0.000 0.474 13 L N 5.385 126.654 121.223 0.076 0.000 2.356 13 L HA 0.405 4.614 4.340 -0.219 0.000 0.277 13 L C -1.277 175.609 176.870 0.027 0.000 0.996 13 L CA -0.844 54.003 54.840 0.011 0.000 0.822 13 L CB 1.789 43.782 42.059 -0.110 0.000 1.256 13 L HN 0.394 nan 8.230 nan 0.000 0.413 14 V N 5.606 125.513 119.914 -0.011 0.000 2.532 14 V HA 0.407 4.396 4.120 -0.219 0.000 0.295 14 V C -0.024 176.050 176.094 -0.034 0.000 1.041 14 V CA -0.590 61.737 62.300 0.045 0.000 0.926 14 V CB 1.670 33.520 31.823 0.044 0.000 0.992 14 V HN 0.576 nan 8.190 nan 0.000 0.457 15 L N 5.544 126.761 121.223 -0.010 0.000 2.280 15 L HA 0.579 4.788 4.340 -0.219 0.000 0.287 15 L C -0.684 176.072 176.870 -0.190 0.000 1.023 15 L CA -0.148 54.640 54.840 -0.087 0.000 0.819 15 L CB 1.009 43.061 42.059 -0.012 0.000 1.212 15 L HN 0.399 nan 8.230 nan 0.000 0.420 16 L N 2.987 124.013 121.223 -0.328 0.000 2.334 16 L HA 0.996 5.205 4.340 -0.219 0.000 0.273 16 L C 0.383 176.976 176.870 -0.463 0.000 1.013 16 L CA -0.520 53.917 54.840 -0.671 0.000 0.816 16 L CB 2.025 43.391 42.059 -1.156 0.000 1.278 16 L HN 0.756 nan 8.230 nan 0.000 0.431 17 G N 0.858 109.454 108.800 -0.341 0.000 2.350 17 G HA2 0.229 4.058 3.960 -0.219 0.000 0.304 17 G HA3 0.229 4.058 3.960 -0.219 0.000 0.304 17 G C -2.128 172.922 174.900 0.251 0.000 1.421 17 G CA -0.833 44.342 45.100 0.126 0.000 0.934 17 G HN 0.625 nan 8.290 nan 0.000 0.632 18 D N -0.769 119.809 120.400 0.296 0.000 2.387 18 D HA 0.476 4.985 4.640 -0.219 0.000 0.251 18 D C 1.240 177.638 176.300 0.162 0.000 1.141 18 D CA -0.038 54.108 54.000 0.244 0.000 0.987 18 D CB 1.055 41.989 40.800 0.223 0.000 1.116 18 D HN 1.307 nan 8.370 nan 0.000 0.491 19 V N -2.788 117.211 119.914 0.141 0.000 2.763 19 V HA 0.443 4.432 4.120 -0.219 0.000 0.306 19 V C 1.462 177.613 176.094 0.095 0.000 1.059 19 V CA 0.431 62.795 62.300 0.107 0.000 1.138 19 V CB -0.077 31.806 31.823 0.100 0.000 0.940 19 V HN 1.217 nan 8.190 nan 0.000 0.489 20 G N 2.550 111.399 108.800 0.081 0.000 2.225 20 G HA2 -0.200 3.628 3.960 -0.219 0.000 0.254 20 G HA3 -0.200 3.628 3.960 -0.219 0.000 0.254 20 G C 1.078 176.027 174.900 0.082 0.000 0.988 20 G CA 0.952 46.098 45.100 0.076 0.000 0.625 20 G HN 1.972 nan 8.290 nan 0.000 0.527 21 A N -0.077 122.799 122.820 0.093 0.000 1.908 21 A HA 0.418 4.606 4.320 -0.219 0.000 0.218 21 A C 2.737 180.356 177.584 0.057 0.000 1.181 21 A CA 2.909 54.998 52.037 0.088 0.000 0.627 21 A CB -0.561 18.508 19.000 0.114 0.000 0.818 21 A HN 2.579 nan 8.150 nan 0.000 0.445 22 G N -1.822 107.017 108.800 0.064 0.000 2.157 22 G HA2 -0.122 3.707 3.960 -0.219 0.000 0.114 22 G HA3 -0.122 3.707 3.960 -0.219 0.000 0.114 22 G C 0.603 175.544 174.900 0.068 0.000 1.041 22 G CA 0.505 45.648 45.100 0.072 0.000 0.714 22 G HN 0.422 nan 8.290 nan 0.000 0.492 23 K N 0.469 120.904 120.400 0.059 0.000 2.044 23 K HA -0.101 4.088 4.320 -0.219 0.000 0.210 23 K C 2.550 179.208 176.600 0.097 0.000 1.049 23 K CA 1.857 58.179 56.287 0.058 0.000 0.927 23 K CB -0.220 32.303 32.500 0.038 0.000 0.713 23 K HN 0.306 nan 8.250 nan 0.000 0.443 24 S N 0.791 116.550 115.700 0.099 0.000 2.345 24 S HA -0.085 4.254 4.470 -0.219 0.000 0.219 24 S C 2.151 176.830 174.600 0.132 0.000 1.031 24 S CA 1.333 59.606 58.200 0.122 0.000 0.984 24 S CB -0.146 63.111 63.200 0.095 0.000 0.874 24 S HN 0.242 nan 8.310 nan 0.000 0.451 25 S N 1.903 117.681 115.700 0.130 0.000 2.374 25 S HA -0.109 4.229 4.470 -0.219 0.000 0.227 25 S C 1.755 176.464 174.600 0.182 0.000 1.037 25 S CA 0.959 59.270 58.200 0.185 0.000 1.024 25 S CB -0.505 62.864 63.200 0.281 0.000 0.861 25 S HN 0.199 nan 8.310 nan 0.000 0.456 26 L N 1.366 122.679 121.223 0.149 0.000 1.976 26 L HA -0.001 4.208 4.340 -0.219 0.000 0.209 26 L C 2.489 179.466 176.870 0.178 0.000 1.071 26 L CA 1.528 56.461 54.840 0.156 0.000 0.746 26 L CB -1.087 41.051 42.059 0.132 0.000 0.890 26 L HN 0.250 nan 8.230 nan 0.000 0.432 27 V N -1.009 119.006 119.914 0.168 0.000 2.594 27 V HA -0.219 3.770 4.120 -0.219 0.000 0.253 27 V C 2.375 178.399 176.094 -0.118 0.000 1.069 27 V CA 1.252 63.599 62.300 0.080 0.000 1.082 27 V CB -0.130 31.793 31.823 0.166 0.000 0.680 27 V HN 0.356 nan 8.190 nan 0.000 0.469 28 L N -0.266 120.934 121.223 -0.038 0.000 2.072 28 L HA 0.045 4.254 4.340 -0.219 0.000 0.205 28 L C 2.631 179.457 176.870 -0.074 0.000 1.079 28 L CA 1.623 56.407 54.840 -0.095 0.000 0.752 28 L CB -1.420 40.664 42.059 0.042 0.000 0.906 28 L HN 0.250 nan 8.230 nan 0.000 0.436 29 R N -1.035 119.484 120.500 0.033 0.000 2.096 29 R HA -0.227 3.982 4.340 -0.219 0.000 0.240 29 R C 2.295 178.580 176.300 -0.025 0.000 1.139 29 R CA 1.750 57.877 56.100 0.045 0.000 0.952 29 R CB -1.135 29.227 30.300 0.103 0.000 0.854 29 R HN 0.354 nan 8.270 nan 0.000 0.436 30 F N 0.592 120.403 119.950 -0.231 0.000 2.102 30 F HA -0.221 4.173 4.527 -0.223 0.000 0.298 30 F C 2.130 177.695 175.800 -0.392 0.000 1.105 30 F CA 1.342 59.105 58.000 -0.395 0.000 1.239 30 F CB -0.006 38.482 39.000 -0.853 0.000 0.991 30 F HN -0.233 nan 8.300 nan 0.000 0.474 31 V N 0.260 119.806 119.914 -0.612 0.000 2.331 31 V HA -0.148 3.841 4.120 -0.219 0.000 0.242 31 V C 2.056 177.879 176.094 -0.451 0.000 1.034 31 V CA 1.681 63.547 62.300 -0.723 0.000 1.027 31 V CB -0.416 30.810 31.823 -0.994 0.000 0.667 31 V HN 0.176 nan 8.190 nan 0.000 0.457 32 K N -0.772 119.438 120.400 -0.317 0.000 2.361 32 K HA 0.086 4.275 4.320 -0.219 0.000 0.194 32 K C 0.466 177.003 176.600 -0.106 0.000 1.032 32 K CA 0.423 56.612 56.287 -0.164 0.000 1.048 32 K CB 0.004 32.453 32.500 -0.086 0.000 0.842 32 K HN 0.422 nan 8.250 nan 0.000 0.526 33 D N 2.097 122.429 120.400 -0.113 0.000 2.723 33 D HA -0.165 4.344 4.640 -0.219 0.000 0.236 33 D C -0.995 175.317 176.300 0.021 0.000 1.138 33 D CA 0.995 54.966 54.000 -0.048 0.000 0.676 33 D CB -0.844 39.919 40.800 -0.061 0.000 1.069 33 D HN 0.328 nan 8.370 nan 0.000 0.430 34 Q N -0.329 119.504 119.800 0.056 0.000 2.423 34 Q HA 0.696 4.905 4.340 -0.219 0.000 0.278 34 Q C -0.702 175.439 176.000 0.234 0.000 1.097 34 Q CA -0.996 54.886 55.803 0.132 0.000 0.809 34 Q CB 2.127 30.913 28.738 0.080 0.000 1.391 34 Q HN 0.258 nan 8.270 nan 0.000 0.428 35 F N 0.601 120.632 119.950 0.136 0.000 2.556 35 F HA 0.326 4.721 4.527 -0.219 0.000 0.314 35 F C 0.527 176.335 175.800 0.013 0.000 1.106 35 F CA -0.866 57.192 58.000 0.096 0.000 0.911 35 F CB 1.622 40.723 39.000 0.168 0.000 1.190 35 F HN 0.458 nan 8.300 nan 0.000 0.448 36 V N 4.500 123.924 119.914 -0.816 0.000 2.370 36 V HA -0.259 3.730 4.120 -0.219 0.000 0.252 36 V C 2.012 177.846 176.094 -0.433 0.000 1.068 36 V CA 2.794 64.771 62.300 -0.539 0.000 1.061 36 V CB -0.378 31.129 31.823 -0.526 0.000 0.656 36 V HN 0.924 nan 8.190 nan 0.000 0.455 37 E N -1.432 118.396 120.200 -0.620 0.000 2.268 37 E HA -0.156 4.063 4.350 -0.219 0.000 0.195 37 E C 1.842 178.191 176.600 -0.417 0.000 0.995 37 E CA 1.387 57.494 56.400 -0.489 0.000 0.836 37 E CB -0.029 29.346 29.700 -0.541 0.000 0.763 37 E HN 0.792 nan 8.360 nan 0.000 0.491 38 F N -0.476 119.530 119.950 0.093 0.000 2.490 38 F HA 0.166 4.562 4.527 -0.219 0.000 0.280 38 F C 1.408 177.230 175.800 0.036 0.000 1.030 38 F CA -0.272 57.776 58.000 0.081 0.000 1.367 38 F CB 0.427 39.498 39.000 0.119 0.000 1.131 38 F HN -0.245 nan 8.300 nan 0.000 0.632 39 Q N 1.193 121.105 119.800 0.186 0.000 2.309 39 Q HA 0.268 4.477 4.340 -0.219 0.000 0.264 39 Q C -0.879 175.128 176.000 0.011 0.000 1.008 39 Q CA -0.484 55.371 55.803 0.086 0.000 0.853 39 Q CB 2.217 31.006 28.738 0.085 0.000 1.314 39 Q HN 0.076 nan 8.270 nan 0.000 0.448 40 E N 0.150 120.351 120.200 0.003 0.000 2.392 40 E HA 0.155 4.374 4.350 -0.219 0.000 0.256 40 E C -0.656 175.930 176.600 -0.023 0.000 1.145 40 E CA 0.175 56.561 56.400 -0.023 0.000 0.929 40 E CB 0.773 30.465 29.700 -0.013 0.000 0.998 40 E HN 0.337 nan 8.360 nan 0.000 0.442 41 S N 0.648 116.326 115.700 -0.035 0.000 2.528 41 S HA 0.182 4.521 4.470 -0.219 0.000 0.277 41 S C 0.278 174.875 174.600 -0.005 0.000 1.297 41 S CA -0.110 58.076 58.200 -0.024 0.000 1.052 41 S CB 0.565 63.743 63.200 -0.037 0.000 0.917 41 S HN 0.578 nan 8.310 nan 0.000 0.492 42 T N 2.934 117.495 114.554 0.012 0.000 3.138 42 T HA 0.267 4.486 4.350 -0.219 0.000 0.245 42 T C 0.290 175.006 174.700 0.028 0.000 0.982 42 T CA -0.046 62.067 62.100 0.021 0.000 1.134 42 T CB 0.161 69.049 68.868 0.032 0.000 1.032 42 T HN 0.669 nan 8.240 nan 0.000 0.442 43 I N 0.212 120.811 120.570 0.050 0.000 2.865 43 I HA 0.781 4.820 4.170 -0.219 0.000 0.302 43 I C 0.128 176.279 176.117 0.055 0.000 1.140 43 I CA -1.534 59.797 61.300 0.052 0.000 1.021 43 I CB 0.876 38.926 38.000 0.083 0.000 1.233 43 I HN 0.238 nan 8.210 nan 0.000 0.427 44 G N 2.490 111.294 108.800 0.006 0.000 2.667 44 G HA2 0.470 4.299 3.960 -0.219 0.000 0.250 44 G HA3 0.470 4.299 3.960 -0.219 0.000 0.250 44 G C 0.122 175.026 174.900 0.005 0.000 1.212 44 G CA 0.089 45.187 45.100 -0.003 0.000 0.874 44 G HN 1.259 nan 8.290 nan 0.000 0.561 45 A N -0.322 122.527 122.820 0.048 0.000 2.631 45 A HA 0.638 4.827 4.320 -0.219 0.000 0.294 45 A C 1.619 179.259 177.584 0.094 0.000 1.156 45 A CA 0.913 53.064 52.037 0.191 0.000 0.963 45 A CB 0.130 19.314 19.000 0.307 0.000 1.202 45 A HN 1.136 nan 8.150 nan 0.000 0.523 46 A N -0.659 122.136 122.820 -0.043 0.000 2.021 46 A HA 0.511 4.700 4.320 -0.219 0.000 0.216 46 A C 0.310 177.915 177.584 0.036 0.000 1.163 46 A CA 0.725 52.764 52.037 0.003 0.000 0.676 46 A CB -0.073 18.912 19.000 -0.026 0.000 0.818 46 A HN 0.800 nan 8.150 nan 0.000 0.453 47 F N -1.439 118.330 119.950 -0.303 0.000 2.581 47 F HA 0.648 5.043 4.527 -0.220 0.000 0.311 47 F C -1.862 173.654 175.800 -0.473 0.000 1.113 47 F CA -1.501 56.328 58.000 -0.285 0.000 0.935 47 F CB 1.439 40.244 39.000 -0.325 0.000 1.232 47 F HN -0.038 nan 8.300 nan 0.000 0.445 48 F N 2.401 121.888 119.950 -0.772 0.000 2.608 48 F HA 0.479 4.883 4.527 -0.206 0.000 0.309 48 F C -0.411 175.044 175.800 -0.576 0.000 1.103 48 F CA -0.773 56.952 58.000 -0.458 0.000 0.954 48 F CB 2.492 41.397 39.000 -0.157 0.000 1.267 48 F HN 0.274 nan 8.300 nan 0.000 0.444 49 S N 1.875 117.568 115.700 -0.010 0.000 2.489 49 S HA 0.646 4.985 4.470 -0.219 0.000 0.291 49 S C -1.041 173.642 174.600 0.139 0.000 1.151 49 S CA -0.519 57.731 58.200 0.083 0.000 1.082 49 S CB 1.553 64.835 63.200 0.138 0.000 1.019 49 S HN 0.518 nan 8.310 nan 0.000 0.492 50 Q N 1.678 121.589 119.800 0.184 0.000 2.289 50 Q HA 0.452 4.661 4.340 -0.219 0.000 0.270 50 Q C -1.363 174.746 176.000 0.181 0.000 1.038 50 Q CA -0.332 55.563 55.803 0.152 0.000 0.812 50 Q CB 1.586 30.412 28.738 0.148 0.000 1.300 50 Q HN 0.575 nan 8.270 nan 0.000 0.427 51 T N 3.764 118.367 114.554 0.082 0.000 2.875 51 T HA 0.708 4.927 4.350 -0.219 0.000 0.284 51 T C -0.517 174.218 174.700 0.059 0.000 0.995 51 T CA -0.492 61.634 62.100 0.044 0.000 1.060 51 T CB 0.458 69.335 68.868 0.016 0.000 0.967 51 T HN 0.495 nan 8.240 nan 0.000 0.476 52 L N 1.522 122.765 121.223 0.034 0.000 2.409 52 L HA 0.705 4.914 4.340 -0.219 0.000 0.262 52 L C -0.161 176.697 176.870 -0.021 0.000 0.992 52 L CA -1.447 53.428 54.840 0.059 0.000 0.817 52 L CB 1.925 44.103 42.059 0.200 0.000 1.350 52 L HN 0.712 nan 8.230 nan 0.000 0.411 53 A N 2.651 125.446 122.820 -0.042 0.000 2.309 53 A HA 0.625 4.814 4.320 -0.219 0.000 0.290 53 A C -0.631 176.888 177.584 -0.109 0.000 1.206 53 A CA -0.266 51.728 52.037 -0.072 0.000 0.850 53 A CB 0.491 19.448 19.000 -0.072 0.000 1.118 53 A HN 0.369 nan 8.150 nan 0.000 0.523 54 V N 4.709 124.570 119.914 -0.088 0.000 2.409 54 V HA 0.280 4.269 4.120 -0.219 0.000 0.290 54 V C -0.120 175.933 176.094 -0.068 0.000 1.017 54 V CA -0.801 61.446 62.300 -0.088 0.000 0.841 54 V CB 1.044 32.829 31.823 -0.064 0.000 1.003 54 V HN 1.014 nan 8.190 nan 0.000 0.426 55 N N 4.299 122.956 118.700 -0.071 0.000 2.671 55 N HA -0.190 4.418 4.740 -0.219 0.000 0.261 55 N C 0.487 175.971 175.510 -0.044 0.000 1.053 55 N CA 1.150 54.169 53.050 -0.052 0.000 0.732 55 N CB -0.532 37.930 38.487 -0.042 0.000 0.887 55 N HN 0.990 nan 8.380 nan 0.000 0.546 56 D N -2.756 117.617 120.400 -0.046 0.000 3.039 56 D HA -0.225 4.284 4.640 -0.219 0.000 0.222 56 D C 0.206 176.485 176.300 -0.035 0.000 1.179 56 D CA 1.652 55.630 54.000 -0.038 0.000 0.880 56 D CB -0.832 39.950 40.800 -0.030 0.000 1.115 56 D HN 0.773 nan 8.370 nan 0.000 0.416 57 A N -1.681 121.114 122.820 -0.041 0.000 2.464 57 A HA 0.853 5.042 4.320 -0.219 0.000 0.268 57 A C -0.042 177.515 177.584 -0.046 0.000 1.244 57 A CA -0.078 51.936 52.037 -0.038 0.000 0.871 57 A CB 1.688 20.666 19.000 -0.037 0.000 1.400 57 A HN 0.066 nan 8.150 nan 0.000 0.455 58 T N 0.222 114.748 114.554 -0.046 0.000 2.881 58 T HA 0.558 4.777 4.350 -0.219 0.000 0.290 58 T C -1.398 173.256 174.700 -0.077 0.000 1.000 58 T CA -0.221 61.847 62.100 -0.054 0.000 0.978 58 T CB 1.330 70.175 68.868 -0.037 0.000 0.997 58 T HN 0.557 nan 8.240 nan 0.000 0.443 59 V N 4.084 123.928 119.914 -0.117 0.000 2.444 59 V HA 0.519 4.508 4.120 -0.219 0.000 0.294 59 V C -0.083 175.858 176.094 -0.255 0.000 1.022 59 V CA -0.855 61.317 62.300 -0.213 0.000 0.850 59 V CB 1.735 33.376 31.823 -0.304 0.000 0.992 59 V HN 0.645 nan 8.190 nan 0.000 0.426 60 K N 4.611 124.897 120.400 -0.190 0.000 2.316 60 K HA 0.468 4.657 4.320 -0.219 0.000 0.267 60 K C -1.506 175.076 176.600 -0.028 0.000 1.025 60 K CA -0.518 55.722 56.287 -0.077 0.000 0.896 60 K CB 0.855 33.360 32.500 0.009 0.000 1.124 60 K HN 0.419 nan 8.250 nan 0.000 0.451 61 F N 2.448 122.481 119.950 0.139 0.000 2.424 61 F HA 0.197 4.592 4.527 -0.220 0.000 0.356 61 F C 0.762 176.640 175.800 0.130 0.000 1.110 61 F CA -0.625 57.468 58.000 0.154 0.000 1.161 61 F CB 1.084 40.215 39.000 0.219 0.000 1.115 61 F HN 0.480 nan 8.300 nan 0.000 0.507 62 E N 4.147 124.567 120.200 0.366 0.000 2.089 62 E HA 0.427 4.646 4.350 -0.219 0.000 0.284 62 E C -0.932 175.850 176.600 0.302 0.000 1.023 62 E CA -0.231 56.328 56.400 0.265 0.000 0.819 62 E CB 0.539 30.478 29.700 0.399 0.000 1.076 62 E HN 0.436 nan 8.360 nan 0.000 0.396 63 I N 4.420 125.070 120.570 0.133 0.000 2.330 63 I HA 0.276 4.315 4.170 -0.219 0.000 0.289 63 I C -0.875 175.425 176.117 0.305 0.000 1.001 63 I CA -0.675 60.757 61.300 0.221 0.000 1.193 63 I CB 0.727 38.835 38.000 0.181 0.000 1.345 63 I HN 0.441 nan 8.210 nan 0.000 0.461 64 W N 5.365 126.718 121.300 0.088 0.000 2.278 64 W HA 0.325 4.928 4.660 -0.094 0.000 0.317 64 W C 0.227 176.819 176.519 0.122 0.000 1.030 64 W CA -0.717 56.736 57.345 0.180 0.000 1.334 64 W CB 0.518 30.114 29.460 0.228 0.000 1.215 64 W HN 0.351 nan 8.180 nan 0.000 0.405 65 D N 1.689 122.241 120.400 0.253 0.000 2.382 65 D HA 0.286 4.795 4.640 -0.219 0.000 0.240 65 D C 0.270 176.608 176.300 0.064 0.000 1.146 65 D CA 0.600 54.677 54.000 0.128 0.000 0.897 65 D CB 1.107 41.958 40.800 0.085 0.000 1.197 65 D HN 0.286 nan 8.370 nan 0.000 0.432 66 T N -1.027 113.475 114.554 -0.086 0.000 2.906 66 T HA 0.750 4.968 4.350 -0.219 0.000 0.295 66 T C -0.451 174.113 174.700 -0.227 0.000 1.075 66 T CA -1.062 60.847 62.100 -0.318 0.000 1.005 66 T CB 1.470 70.122 68.868 -0.361 0.000 1.136 66 T HN 0.373 nan 8.240 nan 0.000 0.498 67 A N 0.634 123.294 122.820 -0.266 0.000 2.366 67 A HA 0.635 4.824 4.320 -0.219 0.000 0.272 67 A C 1.373 179.007 177.584 0.084 0.000 1.135 67 A CA -0.196 51.790 52.037 -0.085 0.000 0.804 67 A CB -0.107 18.788 19.000 -0.176 0.000 1.064 67 A HN 1.246 nan 8.150 nan 0.000 0.499 68 G N 1.411 110.301 108.800 0.149 0.000 2.777 68 G HA2 0.215 4.044 3.960 -0.219 0.000 0.211 68 G HA3 0.215 4.044 3.960 -0.219 0.000 0.211 68 G C 0.520 175.602 174.900 0.304 0.000 1.149 68 G CA 0.026 45.280 45.100 0.256 0.000 0.785 68 G HN 0.755 nan 8.290 nan 0.000 0.536 69 Q N 0.220 120.195 119.800 0.291 0.000 2.392 69 Q HA 0.297 4.506 4.340 -0.219 0.000 0.262 69 Q C 1.222 177.322 176.000 0.166 0.000 1.003 69 Q CA -0.027 55.906 55.803 0.218 0.000 0.888 69 Q CB 1.119 29.983 28.738 0.210 0.000 1.260 69 Q HN 0.246 nan 8.270 nan 0.000 0.435 70 E N 2.421 122.661 120.200 0.066 0.000 2.085 70 E HA -0.277 3.942 4.350 -0.219 0.000 0.194 70 E C 1.595 178.172 176.600 -0.038 0.000 0.994 70 E CA 1.955 58.368 56.400 0.023 0.000 0.801 70 E CB 0.039 29.718 29.700 -0.035 0.000 0.743 70 E HN 0.636 nan 8.360 nan 0.000 0.453 71 R N -0.769 119.607 120.500 -0.207 0.000 2.193 71 R HA -0.150 4.059 4.340 -0.219 0.000 0.229 71 R C 1.104 177.189 176.300 -0.359 0.000 1.110 71 R CA 1.574 57.462 56.100 -0.353 0.000 0.988 71 R CB -0.590 29.401 30.300 -0.515 0.000 0.871 71 R HN 0.324 nan 8.270 nan 0.000 0.458 72 Y N -0.604 119.758 120.300 0.105 0.000 2.493 72 Y HA 0.128 4.566 4.550 -0.188 0.000 0.275 72 Y C 1.735 177.725 175.900 0.151 0.000 1.183 72 Y CA -0.135 58.028 58.100 0.106 0.000 1.258 72 Y CB -0.074 38.426 38.460 0.068 0.000 1.108 72 Y HN 0.218 nan 8.280 nan 0.000 0.521 73 H N 0.817 119.992 119.070 0.174 0.000 2.352 73 H HA -0.192 4.238 4.556 -0.210 0.000 0.299 73 H C 2.316 177.764 175.328 0.201 0.000 1.097 73 H CA 2.134 58.294 56.048 0.186 0.000 1.311 73 H CB 0.173 29.931 29.762 -0.006 0.000 1.377 73 H HN 0.279 nan 8.280 nan 0.000 0.504 74 S N -0.430 115.424 115.700 0.258 0.000 2.561 74 S HA -0.018 4.321 4.470 -0.219 0.000 0.225 74 S C 1.907 176.600 174.600 0.155 0.000 0.977 74 S CA 0.512 58.832 58.200 0.200 0.000 0.926 74 S CB -0.241 63.049 63.200 0.150 0.000 0.769 74 S HN 0.440 nan 8.310 nan 0.000 0.533 75 L N 0.678 122.010 121.223 0.182 0.000 2.270 75 L HA 0.156 4.364 4.340 -0.219 0.000 0.210 75 L C 3.080 180.068 176.870 0.195 0.000 1.104 75 L CA 0.741 55.700 54.840 0.198 0.000 0.804 75 L CB -0.877 41.334 42.059 0.252 0.000 0.937 75 L HN 0.435 nan 8.230 nan 0.000 0.450 76 A N 1.241 124.138 122.820 0.128 0.000 1.927 76 A HA -0.175 4.014 4.320 -0.219 0.000 0.220 76 A C -0.146 177.275 177.584 -0.271 0.000 1.185 76 A CA 1.889 53.967 52.037 0.067 0.000 0.639 76 A CB -1.806 17.345 19.000 0.251 0.000 0.820 76 A HN 0.284 nan 8.150 nan 0.000 0.451 77 P HA -0.137 nan 4.420 nan 0.000 0.221 77 P C 1.457 178.471 177.300 -0.477 0.000 1.145 77 P CA 1.242 63.771 63.100 -0.952 0.000 0.795 77 P CB -0.186 31.309 31.700 -0.341 0.000 0.775 78 M N -3.164 116.346 119.600 -0.151 0.000 2.319 78 M HA -0.130 4.219 4.480 -0.219 0.000 0.265 78 M C 1.622 177.861 176.300 -0.100 0.000 1.068 78 M CA 1.726 56.974 55.300 -0.086 0.000 1.118 78 M CB -0.536 32.044 32.600 -0.034 0.000 1.395 78 M HN -0.002 nan 8.290 nan 0.000 0.435 79 Y N -1.388 118.871 120.300 -0.067 0.000 2.301 79 Y HA -0.157 4.290 4.550 -0.172 0.000 0.295 79 Y C 2.114 177.977 175.900 -0.062 0.000 1.119 79 Y CA 0.816 58.976 58.100 0.101 0.000 1.162 79 Y CB -0.269 38.309 38.460 0.197 0.000 1.046 79 Y HN 0.291 nan 8.280 nan 0.000 0.538 80 Y N 0.309 120.676 120.300 0.112 0.000 2.490 80 Y HA 0.262 4.686 4.550 -0.210 0.000 0.281 80 Y C 0.789 176.648 175.900 -0.069 0.000 1.174 80 Y CA -1.180 56.905 58.100 -0.024 0.000 1.295 80 Y CB -0.828 37.623 38.460 -0.016 0.000 1.062 80 Y HN -0.193 nan 8.280 nan 0.000 0.522 81 R N 1.785 122.264 120.500 -0.035 0.000 2.480 81 R HA 0.207 4.416 4.340 -0.219 0.000 0.303 81 R C 1.334 177.591 176.300 -0.071 0.000 0.985 81 R CA 1.266 57.347 56.100 -0.032 0.000 1.051 81 R CB -0.417 29.832 30.300 -0.085 0.000 0.935 81 R HN 0.781 nan 8.270 nan 0.000 0.410 82 G N 2.349 111.139 108.800 -0.017 0.000 2.166 82 G HA2 -0.362 3.467 3.960 -0.219 0.000 0.260 82 G HA3 -0.362 3.467 3.960 -0.219 0.000 0.260 82 G C 0.191 175.053 174.900 -0.063 0.000 0.986 82 G CA 0.261 45.337 45.100 -0.040 0.000 0.683 82 G HN 0.955 nan 8.290 nan 0.000 0.527 83 A N -0.171 122.614 122.820 -0.059 0.000 2.488 83 A HA 0.726 4.915 4.320 -0.219 0.000 0.249 83 A C 1.558 179.135 177.584 -0.012 0.000 1.083 83 A CA 1.107 53.103 52.037 -0.068 0.000 0.768 83 A CB 0.587 19.558 19.000 -0.048 0.000 1.017 83 A HN 1.733 nan 8.150 nan 0.000 0.496 84 A N 2.046 124.874 122.820 0.013 0.000 2.123 84 A HA 0.529 4.718 4.320 -0.219 0.000 0.214 84 A C 1.079 178.700 177.584 0.060 0.000 1.152 84 A CA 1.352 53.418 52.037 0.047 0.000 0.728 84 A CB -0.221 18.824 19.000 0.074 0.000 0.814 84 A HN 2.147 nan 8.150 nan 0.000 0.464 85 A N -1.768 121.080 122.820 0.046 0.000 2.606 85 A HA 0.766 4.955 4.320 -0.219 0.000 0.293 85 A C -0.749 176.808 177.584 -0.044 0.000 1.082 85 A CA 0.052 52.105 52.037 0.027 0.000 0.685 85 A CB 0.790 19.842 19.000 0.087 0.000 1.284 85 A HN 1.553 nan 8.150 nan 0.000 0.408 86 A N 0.801 123.567 122.820 -0.089 0.000 2.488 86 A HA 0.731 4.919 4.320 -0.219 0.000 0.298 86 A C -1.187 176.280 177.584 -0.196 0.000 1.044 86 A CA -0.309 51.644 52.037 -0.140 0.000 0.693 86 A CB 0.841 19.753 19.000 -0.147 0.000 1.272 86 A HN 0.814 nan 8.150 nan 0.000 0.402 87 I N 2.706 123.135 120.570 -0.235 0.000 2.312 87 I HA 0.289 4.328 4.170 -0.219 0.000 0.290 87 I C -0.995 175.006 176.117 -0.194 0.000 1.008 87 I CA -0.412 60.728 61.300 -0.267 0.000 1.226 87 I CB 1.261 39.042 38.000 -0.365 0.000 1.371 87 I HN 0.465 nan 8.210 nan 0.000 0.468 88 I N 7.753 128.242 120.570 -0.134 0.000 2.297 88 I HA 0.221 4.260 4.170 -0.219 0.000 0.291 88 I C -0.027 176.120 176.117 0.050 0.000 1.033 88 I CA -0.329 60.939 61.300 -0.054 0.000 1.253 88 I CB 1.005 39.025 38.000 0.034 0.000 1.396 88 I HN 0.163 nan 8.210 nan 0.000 0.476 89 V N 7.072 127.013 119.914 0.045 0.000 2.472 89 V HA 0.588 4.577 4.120 -0.219 0.000 0.290 89 V C -0.206 176.026 176.094 0.230 0.000 1.037 89 V CA -0.678 61.663 62.300 0.068 0.000 0.908 89 V CB 1.053 32.873 31.823 -0.006 0.000 0.985 89 V HN 0.594 nan 8.190 nan 0.000 0.454 90 F N 0.651 120.668 119.950 0.112 0.000 2.620 90 F HA 0.790 5.184 4.527 -0.221 0.000 0.320 90 F C -0.794 175.073 175.800 0.112 0.000 1.069 90 F CA -1.227 56.856 58.000 0.139 0.000 0.953 90 F CB 1.707 40.835 39.000 0.213 0.000 1.322 90 F HN 0.422 nan 8.300 nan 0.000 0.479 91 D N 1.823 122.345 120.400 0.203 0.000 2.373 91 D HA 0.201 4.710 4.640 -0.219 0.000 0.227 91 D C 1.153 177.559 176.300 0.177 0.000 1.091 91 D CA -0.450 53.595 54.000 0.075 0.000 0.840 91 D CB 1.859 42.725 40.800 0.110 0.000 1.060 91 D HN 0.667 nan 8.370 nan 0.000 0.502 92 V N 2.297 122.222 119.914 0.018 0.000 2.688 92 V HA -0.178 3.811 4.120 -0.219 0.000 0.256 92 V C 1.664 177.836 176.094 0.129 0.000 1.084 92 V CA 2.238 64.627 62.300 0.148 0.000 1.103 92 V CB -1.564 30.289 31.823 0.051 0.000 0.688 92 V HN 0.690 nan 8.190 nan 0.000 0.480 93 T N -2.797 111.811 114.554 0.091 0.000 3.129 93 T HA 0.104 4.323 4.350 -0.219 0.000 0.251 93 T C 0.705 175.456 174.700 0.084 0.000 1.117 93 T CA 0.341 62.483 62.100 0.070 0.000 1.034 93 T CB -0.641 68.255 68.868 0.047 0.000 0.968 93 T HN 0.614 nan 8.240 nan 0.000 0.526 94 N N 0.948 119.725 118.700 0.128 0.000 2.491 94 N HA 0.165 4.774 4.740 -0.219 0.000 0.274 94 N C 0.395 175.995 175.510 0.150 0.000 1.023 94 N CA -0.209 52.915 53.050 0.123 0.000 0.902 94 N CB 2.044 40.607 38.487 0.126 0.000 1.267 94 N HN 0.083 nan 8.380 nan 0.000 0.503 95 Q N 3.714 123.574 119.800 0.100 0.000 2.167 95 Q HA 0.027 4.236 4.340 -0.219 0.000 0.202 95 Q C 1.701 177.755 176.000 0.091 0.000 0.970 95 Q CA 2.043 57.903 55.803 0.096 0.000 0.855 95 Q CB 0.002 28.773 28.738 0.055 0.000 0.911 95 Q HN 0.745 nan 8.270 nan 0.000 0.438 96 A N -0.130 122.729 122.820 0.066 0.000 1.933 96 A HA -0.178 4.011 4.320 -0.219 0.000 0.218 96 A C 2.243 179.859 177.584 0.053 0.000 1.175 96 A CA 1.860 53.917 52.037 0.035 0.000 0.628 96 A CB -1.010 18.007 19.000 0.028 0.000 0.814 96 A HN 0.594 nan 8.150 nan 0.000 0.444 97 S N -1.079 114.696 115.700 0.125 0.000 2.382 97 S HA -0.187 4.152 4.470 -0.219 0.000 0.228 97 S C 1.813 176.523 174.600 0.183 0.000 1.027 97 S CA 1.483 59.797 58.200 0.190 0.000 0.991 97 S CB -0.678 62.682 63.200 0.266 0.000 0.823 97 S HN 0.520 nan 8.310 nan 0.000 0.469 98 F N 3.193 123.091 119.950 -0.087 0.000 2.113 98 F HA 0.050 4.446 4.527 -0.219 0.000 0.297 98 F C 2.401 177.975 175.800 -0.377 0.000 1.103 98 F CA 1.592 59.309 58.000 -0.472 0.000 1.248 98 F CB -0.578 38.031 39.000 -0.653 0.000 0.999 98 F HN 0.077 nan 8.300 nan 0.000 0.475 99 E N 0.276 120.248 120.200 -0.380 0.000 2.097 99 E HA -0.278 3.941 4.350 -0.219 0.000 0.196 99 E C 2.315 178.698 176.600 -0.362 0.000 1.000 99 E CA 1.333 57.483 56.400 -0.417 0.000 0.804 99 E CB -0.541 29.032 29.700 -0.212 0.000 0.740 99 E HN 0.263 nan 8.360 nan 0.000 0.454 100 R N 0.780 121.152 120.500 -0.214 0.000 2.075 100 R HA 0.008 4.217 4.340 -0.219 0.000 0.232 100 R C 2.139 178.366 176.300 -0.122 0.000 1.126 100 R CA 1.457 57.458 56.100 -0.165 0.000 0.963 100 R CB -0.703 29.586 30.300 -0.019 0.000 0.858 100 R HN 0.169 nan 8.270 nan 0.000 0.435 101 A N 0.423 123.215 122.820 -0.048 0.000 1.933 101 A HA -0.178 4.011 4.320 -0.219 0.000 0.218 101 A C 1.896 179.401 177.584 -0.131 0.000 1.175 101 A CA 1.719 53.798 52.037 0.070 0.000 0.628 101 A CB -0.338 18.710 19.000 0.080 0.000 0.814 101 A HN 0.339 nan 8.150 nan 0.000 0.444 102 K N -0.132 119.968 120.400 -0.500 0.000 2.097 102 K HA -0.083 4.106 4.320 -0.219 0.000 0.205 102 K C 2.027 178.505 176.600 -0.203 0.000 1.050 102 K CA 1.520 57.465 56.287 -0.571 0.000 0.938 102 K CB -0.122 31.764 32.500 -1.023 0.000 0.718 102 K HN 0.413 nan 8.250 nan 0.000 0.442 103 K N -0.089 120.169 120.400 -0.236 0.000 2.057 103 K HA -0.155 4.034 4.320 -0.219 0.000 0.207 103 K C 1.865 178.408 176.600 -0.095 0.000 1.049 103 K CA 1.694 57.861 56.287 -0.200 0.000 0.931 103 K CB -0.180 32.123 32.500 -0.329 0.000 0.714 103 K HN 0.229 nan 8.250 nan 0.000 0.440 104 W N 0.596 121.899 121.300 0.006 0.000 2.317 104 W HA -0.277 4.255 4.660 -0.213 0.000 0.318 104 W C 2.092 178.579 176.519 -0.054 0.000 1.227 104 W CA 0.559 57.903 57.345 -0.002 0.000 1.269 104 W CB -0.710 28.741 29.460 -0.016 0.000 1.155 104 W HN -0.149 nan 8.180 nan 0.000 0.484 105 V N 0.573 120.609 119.914 0.203 0.000 2.252 105 V HA -0.403 3.586 4.120 -0.219 0.000 0.249 105 V C 2.108 178.257 176.094 0.091 0.000 1.056 105 V CA 2.383 64.763 62.300 0.134 0.000 1.022 105 V CB -1.300 30.657 31.823 0.223 0.000 0.641 105 V HN 0.313 nan 8.190 nan 0.000 0.445 106 Q N -0.307 119.547 119.800 0.090 0.000 2.077 106 Q HA -0.299 3.910 4.340 -0.219 0.000 0.206 106 Q C 2.345 178.371 176.000 0.044 0.000 0.989 106 Q CA 2.188 58.023 55.803 0.052 0.000 0.853 106 Q CB -0.290 28.464 28.738 0.027 0.000 0.907 106 Q HN 0.759 nan 8.270 nan 0.000 0.418 107 E N 0.765 121.003 120.200 0.063 0.000 2.051 107 E HA -0.185 4.034 4.350 -0.219 0.000 0.192 107 E C 1.952 178.581 176.600 0.048 0.000 0.991 107 E CA 0.780 57.237 56.400 0.095 0.000 0.799 107 E CB -0.025 29.785 29.700 0.183 0.000 0.748 107 E HN 0.308 nan 8.360 nan 0.000 0.449 108 L N 0.589 121.786 121.223 -0.044 0.000 2.131 108 L HA -0.225 3.984 4.340 -0.219 0.000 0.210 108 L C 2.660 179.510 176.870 -0.033 0.000 1.092 108 L CA 1.265 56.020 54.840 -0.141 0.000 0.759 108 L CB -0.360 41.578 42.059 -0.201 0.000 0.903 108 L HN 0.212 nan 8.230 nan 0.000 0.435 109 Q N -0.348 119.450 119.800 -0.002 0.000 2.123 109 Q HA -0.118 4.091 4.340 -0.219 0.000 0.199 109 Q C 2.461 178.475 176.000 0.023 0.000 0.966 109 Q CA 1.381 57.189 55.803 0.009 0.000 0.845 109 Q CB -0.202 28.540 28.738 0.006 0.000 0.907 109 Q HN 0.564 nan 8.270 nan 0.000 0.439 110 A N 0.535 123.376 122.820 0.036 0.000 1.968 110 A HA -0.113 4.076 4.320 -0.219 0.000 0.217 110 A C 1.630 179.253 177.584 0.066 0.000 1.169 110 A CA 1.071 53.136 52.037 0.047 0.000 0.638 110 A CB 0.248 19.278 19.000 0.051 0.000 0.812 110 A HN 0.209 nan 8.150 nan 0.000 0.446 111 Q N -1.683 118.171 119.800 0.090 0.000 2.040 111 Q HA 0.195 4.404 4.340 -0.219 0.000 0.212 111 Q C 0.469 176.588 176.000 0.199 0.000 0.766 111 Q CA 0.603 56.495 55.803 0.149 0.000 0.967 111 Q CB 0.737 29.604 28.738 0.216 0.000 1.202 111 Q HN 0.469 nan 8.270 nan 0.000 0.446 112 G N 1.536 110.399 108.800 0.105 0.000 2.667 112 G HA2 0.438 4.266 3.960 -0.219 0.000 0.310 112 G HA3 0.438 4.266 3.960 -0.219 0.000 0.310 112 G C -0.401 174.532 174.900 0.055 0.000 1.259 112 G CA -0.664 44.488 45.100 0.087 0.000 1.019 112 G HN 0.069 nan 8.290 nan 0.000 0.496 113 N N 1.321 120.049 118.700 0.046 0.000 2.468 113 N HA 0.150 4.759 4.740 -0.219 0.000 0.265 113 N C -1.734 173.788 175.510 0.021 0.000 1.199 113 N CA -1.689 51.381 53.050 0.033 0.000 0.928 113 N CB 1.224 39.730 38.487 0.031 0.000 1.059 113 N HN 0.154 nan 8.380 nan 0.000 0.467 114 P HA -0.118 nan 4.420 nan 0.000 0.218 114 P C 0.136 177.448 177.300 0.020 0.000 1.149 114 P CA 1.194 64.305 63.100 0.018 0.000 0.817 114 P CB 0.255 31.966 31.700 0.018 0.000 0.785 115 N N -0.981 117.733 118.700 0.023 0.000 2.421 115 N HA 0.106 4.715 4.740 -0.219 0.000 0.201 115 N C 0.631 176.160 175.510 0.032 0.000 1.198 115 N CA -0.014 53.052 53.050 0.027 0.000 0.838 115 N CB -0.659 37.844 38.487 0.026 0.000 1.011 115 N HN 0.215 nan 8.380 nan 0.000 0.463 116 M N 0.887 120.503 119.600 0.026 0.000 2.219 116 M HA 0.092 4.440 4.480 -0.219 0.000 0.353 116 M C -0.626 175.695 176.300 0.035 0.000 1.304 116 M CA -0.163 55.151 55.300 0.023 0.000 1.115 116 M CB 0.657 33.257 32.600 -0.001 0.000 1.664 116 M HN -0.237 nan 8.290 nan 0.000 0.459 117 V N 7.411 127.358 119.914 0.055 0.000 2.372 117 V HA 0.186 4.174 4.120 -0.219 0.000 0.261 117 V C 0.191 176.306 176.094 0.035 0.000 1.055 117 V CA 0.019 62.370 62.300 0.085 0.000 0.930 117 V CB 0.420 32.328 31.823 0.142 0.000 1.031 117 V HN 0.885 nan 8.190 nan 0.000 0.479 118 M N 4.442 124.046 119.600 0.006 0.000 2.264 118 M HA 0.694 5.043 4.480 -0.219 0.000 0.352 118 M C 0.030 176.204 176.300 -0.210 0.000 1.173 118 M CA -0.126 55.125 55.300 -0.082 0.000 1.075 118 M CB 1.734 34.299 32.600 -0.058 0.000 1.621 118 M HN 0.629 nan 8.290 nan 0.000 0.457 119 A N 3.109 125.697 122.820 -0.386 0.000 2.331 119 A HA 0.763 4.952 4.320 -0.219 0.000 0.320 119 A C -1.422 175.904 177.584 -0.430 0.000 1.138 119 A CA -0.688 50.851 52.037 -0.831 0.000 0.790 119 A CB 1.048 19.537 19.000 -0.851 0.000 1.206 119 A HN 0.762 nan 8.150 nan 0.000 0.470 120 L N 2.678 123.719 121.223 -0.303 0.000 2.257 120 L HA 0.695 4.904 4.340 -0.219 0.000 0.290 120 L C 0.276 177.201 176.870 0.092 0.000 1.044 120 L CA 0.094 54.976 54.840 0.070 0.000 0.810 120 L CB 1.029 43.294 42.059 0.344 0.000 1.193 120 L HN 0.789 nan 8.230 nan 0.000 0.425 121 A N 3.848 126.689 122.820 0.035 0.000 2.271 121 A HA 0.720 4.909 4.320 -0.219 0.000 0.317 121 A C 0.223 177.659 177.584 -0.247 0.000 1.245 121 A CA -0.084 51.878 52.037 -0.125 0.000 0.857 121 A CB 0.713 19.594 19.000 -0.199 0.000 1.175 121 A HN 0.851 nan 8.150 nan 0.000 0.512 122 G N 2.335 110.928 108.800 -0.345 0.000 2.607 122 G HA2 0.411 4.239 3.960 -0.219 0.000 0.332 122 G HA3 0.411 4.239 3.960 -0.219 0.000 0.332 122 G C -0.179 174.422 174.900 -0.500 0.000 1.046 122 G CA -0.385 44.215 45.100 -0.834 0.000 1.099 122 G HN 0.704 nan 8.290 nan 0.000 0.451 123 N N 1.236 119.648 118.700 -0.480 0.000 2.463 123 N HA 0.262 4.871 4.740 -0.219 0.000 0.270 123 N C 0.801 176.213 175.510 -0.163 0.000 1.205 123 N CA -0.395 52.512 53.050 -0.239 0.000 0.974 123 N CB 0.493 38.889 38.487 -0.152 0.000 1.197 123 N HN 0.497 nan 8.380 nan 0.000 0.504 124 K N -1.018 119.319 120.400 -0.106 0.000 3.230 124 K HA -0.202 3.987 4.320 -0.219 0.000 0.285 124 K C 0.812 177.372 176.600 -0.068 0.000 1.196 124 K CA 0.747 56.990 56.287 -0.073 0.000 0.838 124 K CB -2.319 30.162 32.500 -0.032 0.000 1.262 124 K HN 0.667 nan 8.250 nan 0.000 0.492 125 S N 1.220 116.869 115.700 -0.084 0.000 2.392 125 S HA -0.253 4.086 4.470 -0.219 0.000 0.232 125 S C 1.566 176.140 174.600 -0.044 0.000 1.041 125 S CA 1.756 59.919 58.200 -0.061 0.000 1.026 125 S CB -0.371 62.784 63.200 -0.075 0.000 0.845 125 S HN 0.558 nan 8.310 nan 0.000 0.465 126 D N 1.344 121.710 120.400 -0.056 0.000 2.354 126 D HA -0.110 4.399 4.640 -0.219 0.000 0.216 126 D C 0.484 176.768 176.300 -0.026 0.000 0.970 126 D CA 0.485 54.458 54.000 -0.045 0.000 0.905 126 D CB -0.382 40.380 40.800 -0.064 0.000 0.903 126 D HN 0.433 nan 8.370 nan 0.000 0.508 127 L N 1.200 122.411 121.223 -0.021 0.000 2.283 127 L HA 0.209 4.418 4.340 -0.219 0.000 0.287 127 L C 1.392 178.262 176.870 0.000 0.000 1.073 127 L CA -0.549 54.288 54.840 -0.006 0.000 0.822 127 L CB 1.574 43.633 42.059 0.001 0.000 1.186 127 L HN -0.114 nan 8.230 nan 0.000 0.436 128 L N 1.741 122.965 121.223 0.003 0.000 2.185 128 L HA 0.057 4.266 4.340 -0.219 0.000 0.198 128 L C 1.388 178.263 176.870 0.008 0.000 1.079 128 L CA 0.454 55.297 54.840 0.005 0.000 0.780 128 L CB -0.085 41.976 42.059 0.004 0.000 0.955 128 L HN 0.574 nan 8.230 nan 0.000 0.462 129 D N 0.128 120.533 120.400 0.009 0.000 2.378 129 D HA -0.026 4.483 4.640 -0.219 0.000 0.227 129 D C 1.654 177.961 176.300 0.012 0.000 1.012 129 D CA 0.773 54.779 54.000 0.010 0.000 0.905 129 D CB 0.445 41.251 40.800 0.010 0.000 0.895 129 D HN 0.284 nan 8.370 nan 0.000 0.532 130 A N -0.132 122.696 122.820 0.014 0.000 2.063 130 A HA 0.067 4.256 4.320 -0.219 0.000 0.211 130 A C 1.396 178.993 177.584 0.022 0.000 1.177 130 A CA -0.201 51.847 52.037 0.019 0.000 0.759 130 A CB 0.021 19.033 19.000 0.021 0.000 0.857 130 A HN 0.077 nan 8.150 nan 0.000 0.468 131 R N 0.634 121.145 120.500 0.019 0.000 2.585 131 R HA 0.064 4.273 4.340 -0.219 0.000 0.275 131 R C 0.109 176.421 176.300 0.020 0.000 1.018 131 R CA 0.572 56.685 56.100 0.023 0.000 1.072 131 R CB 0.356 30.667 30.300 0.018 0.000 0.953 131 R HN 0.075 nan 8.270 nan 0.000 0.419 132 K N 3.015 123.430 120.400 0.025 0.000 2.521 132 K HA 0.155 4.344 4.320 -0.219 0.000 0.213 132 K C -0.740 175.849 176.600 -0.019 0.000 1.223 132 K CA 0.079 56.373 56.287 0.011 0.000 1.013 132 K CB 1.279 33.794 32.500 0.026 0.000 1.017 132 K HN 0.353 nan 8.250 nan 0.000 0.591 133 V N 2.935 122.831 119.914 -0.030 0.000 2.448 133 V HA 0.223 4.212 4.120 -0.219 0.000 0.295 133 V C 0.294 176.299 176.094 -0.148 0.000 1.025 133 V CA -0.936 61.268 62.300 -0.160 0.000 0.859 133 V CB 1.529 33.206 31.823 -0.244 0.000 0.988 133 V HN 0.265 nan 8.190 nan 0.000 0.431 134 T N 2.034 116.464 114.554 -0.206 0.000 2.910 134 T HA 0.508 4.727 4.350 -0.219 0.000 0.293 134 T C 1.328 175.924 174.700 -0.173 0.000 1.015 134 T CA 0.170 62.190 62.100 -0.133 0.000 1.094 134 T CB 1.709 70.519 68.868 -0.097 0.000 0.968 134 T HN 0.827 nan 8.240 nan 0.000 0.521 135 A N 1.424 124.223 122.820 -0.036 0.000 1.902 135 A HA -0.089 4.100 4.320 -0.219 0.000 0.217 135 A C 2.264 179.809 177.584 -0.065 0.000 1.181 135 A CA 1.971 54.038 52.037 0.050 0.000 0.623 135 A CB -1.212 17.900 19.000 0.187 0.000 0.818 135 A HN 1.087 nan 8.150 nan 0.000 0.443 136 E N -0.089 120.086 120.200 -0.041 0.000 2.065 136 E HA -0.297 3.922 4.350 -0.219 0.000 0.201 136 E C 1.412 177.961 176.600 -0.084 0.000 1.016 136 E CA 1.914 58.290 56.400 -0.039 0.000 0.818 136 E CB -0.187 29.499 29.700 -0.023 0.000 0.749 136 E HN 0.567 nan 8.360 nan 0.000 0.453 137 D N -0.167 120.140 120.400 -0.154 0.000 2.097 137 D HA -0.107 4.402 4.640 -0.219 0.000 0.197 137 D C 1.909 178.144 176.300 -0.109 0.000 0.984 137 D CA 1.401 55.331 54.000 -0.116 0.000 0.826 137 D CB -0.518 40.182 40.800 -0.167 0.000 0.973 137 D HN 0.345 nan 8.370 nan 0.000 0.460 138 A N 0.987 123.518 122.820 -0.482 0.000 1.873 138 A HA -0.282 3.907 4.320 -0.219 0.000 0.218 138 A C 2.193 179.519 177.584 -0.430 0.000 1.193 138 A CA 2.351 54.003 52.037 -0.641 0.000 0.629 138 A CB -0.841 17.259 19.000 -1.499 0.000 0.826 138 A HN 0.175 nan 8.150 nan 0.000 0.447 139 Q N -0.298 119.258 119.800 -0.407 0.000 2.030 139 Q HA -0.135 4.074 4.340 -0.219 0.000 0.204 139 Q C 2.041 178.082 176.000 0.069 0.000 0.986 139 Q CA 2.861 58.681 55.803 0.028 0.000 0.843 139 Q CB -1.136 27.692 28.738 0.151 0.000 0.904 139 Q HN 0.612 nan 8.270 nan 0.000 0.420 140 T N -0.015 114.561 114.554 0.037 0.000 2.607 140 T HA -0.228 3.991 4.350 -0.219 0.000 0.267 140 T C 1.428 176.166 174.700 0.063 0.000 1.049 140 T CA 1.635 63.764 62.100 0.050 0.000 1.162 140 T CB -0.938 67.956 68.868 0.044 0.000 0.863 140 T HN 0.460 nan 8.240 nan 0.000 0.424 141 Y N 2.090 122.393 120.300 0.005 0.000 2.102 141 Y HA -0.214 4.204 4.550 -0.219 0.000 0.280 141 Y C 2.603 178.513 175.900 0.017 0.000 1.178 141 Y CA 1.448 59.555 58.100 0.012 0.000 1.146 141 Y CB -0.720 37.763 38.460 0.039 0.000 0.968 141 Y HN 0.203 nan 8.280 nan 0.000 0.504 142 A N -0.553 122.362 122.820 0.158 0.000 1.930 142 A HA -0.218 3.971 4.320 -0.219 0.000 0.217 142 A C 2.093 179.697 177.584 0.034 0.000 1.175 142 A CA 1.672 53.779 52.037 0.118 0.000 0.627 142 A CB -0.773 18.373 19.000 0.244 0.000 0.815 142 A HN 0.570 nan 8.150 nan 0.000 0.443 143 Q N -0.017 119.810 119.800 0.045 0.000 2.084 143 Q HA -0.163 4.046 4.340 -0.219 0.000 0.202 143 Q C 1.791 177.771 176.000 -0.032 0.000 0.978 143 Q CA 2.102 57.923 55.803 0.030 0.000 0.844 143 Q CB -0.278 28.487 28.738 0.044 0.000 0.898 143 Q HN 0.762 nan 8.270 nan 0.000 0.426 144 E N -0.663 119.479 120.200 -0.097 0.000 2.268 144 E HA -0.052 4.167 4.350 -0.219 0.000 0.195 144 E C 0.492 176.983 176.600 -0.183 0.000 0.995 144 E CA 0.649 56.964 56.400 -0.141 0.000 0.836 144 E CB 0.197 29.783 29.700 -0.189 0.000 0.763 144 E HN 0.301 nan 8.360 nan 0.000 0.491 145 N N -0.777 117.784 118.700 -0.231 0.000 2.282 145 N HA 0.084 4.693 4.740 -0.219 0.000 0.240 145 N C 0.269 175.722 175.510 -0.094 0.000 1.182 145 N CA 0.630 53.547 53.050 -0.222 0.000 0.874 145 N CB 1.707 39.939 38.487 -0.425 0.000 1.126 145 N HN 0.186 nan 8.380 nan 0.000 0.516 146 G N 1.414 110.188 108.800 -0.044 0.000 2.148 146 G HA2 -0.266 3.563 3.960 -0.219 0.000 0.254 146 G HA3 -0.266 3.563 3.960 -0.219 0.000 0.254 146 G C 0.064 174.993 174.900 0.047 0.000 0.981 146 G CA 0.987 46.090 45.100 0.006 0.000 0.670 146 G HN 0.421 nan 8.290 nan 0.000 0.528 147 L N -2.281 118.977 121.223 0.058 0.000 2.279 147 L HA 1.013 5.222 4.340 -0.219 0.000 0.262 147 L C 0.224 177.203 176.870 0.182 0.000 1.019 147 L CA -1.944 52.954 54.840 0.097 0.000 0.823 147 L CB 1.299 43.374 42.059 0.027 0.000 1.358 147 L HN 0.345 nan 8.230 nan 0.000 0.432 148 F N -0.068 119.936 119.950 0.089 0.000 2.458 148 F HA 0.693 5.090 4.527 -0.218 0.000 0.330 148 F C -1.004 174.912 175.800 0.194 0.000 1.082 148 F CA -1.164 56.906 58.000 0.116 0.000 0.995 148 F CB 1.185 40.220 39.000 0.060 0.000 1.170 148 F HN 0.503 nan 8.300 nan 0.000 0.478 149 F N 5.318 125.355 119.950 0.144 0.000 2.443 149 F HA 0.693 5.088 4.527 -0.220 0.000 0.335 149 F C -1.121 174.776 175.800 0.162 0.000 1.104 149 F CA -0.889 57.163 58.000 0.086 0.000 1.013 149 F CB 1.311 40.403 39.000 0.152 0.000 1.136 149 F HN 0.528 nan 8.300 nan 0.000 0.470 150 M N 5.033 124.221 119.600 -0.686 0.000 2.457 150 M HA 0.283 4.632 4.480 -0.219 0.000 0.300 150 M C -1.125 174.577 176.300 -0.998 0.000 1.141 150 M CA -0.663 54.223 55.300 -0.691 0.000 0.901 150 M CB 2.603 35.082 32.600 -0.202 0.000 1.687 150 M HN 0.623 nan 8.290 nan 0.000 0.449 151 E N 2.049 121.789 120.200 -0.767 0.000 2.259 151 E HA 0.369 4.588 4.350 -0.219 0.000 0.281 151 E C -0.410 176.028 176.600 -0.270 0.000 1.027 151 E CA -0.142 55.991 56.400 -0.445 0.000 0.838 151 E CB 1.493 31.051 29.700 -0.237 0.000 1.066 151 E HN 0.628 nan 8.360 nan 0.000 0.401 152 T N -0.796 113.623 114.554 -0.225 0.000 2.916 152 T HA 0.581 4.800 4.350 -0.219 0.000 0.292 152 T C -0.384 174.237 174.700 -0.132 0.000 1.064 152 T CA -0.904 61.099 62.100 -0.162 0.000 1.011 152 T CB 1.893 70.670 68.868 -0.152 0.000 1.152 152 T HN 0.214 nan 8.240 nan 0.000 0.510 153 S N -0.645 114.991 115.700 -0.107 0.000 2.668 153 S HA 0.608 4.947 4.470 -0.219 0.000 0.277 153 S C 0.907 175.441 174.600 -0.110 0.000 1.170 153 S CA -0.135 57.995 58.200 -0.117 0.000 0.994 153 S CB 0.978 64.104 63.200 -0.123 0.000 1.051 153 S HN 1.136 nan 8.310 nan 0.000 0.484 154 A N 4.785 127.535 122.820 -0.116 0.000 1.929 154 A HA 0.021 4.210 4.320 -0.219 0.000 0.216 154 A C 1.915 179.311 177.584 -0.312 0.000 1.176 154 A CA 1.640 53.635 52.037 -0.071 0.000 0.628 154 A CB -0.467 18.598 19.000 0.108 0.000 0.816 154 A HN 0.836 nan 8.150 nan 0.000 0.444 155 K N -0.079 119.871 120.400 -0.750 0.000 2.001 155 K HA -0.138 4.051 4.320 -0.219 0.000 0.208 155 K C 1.787 178.250 176.600 -0.229 0.000 1.048 155 K CA 2.075 57.706 56.287 -1.094 0.000 0.932 155 K CB -0.368 31.489 32.500 -1.072 0.000 0.715 155 K HN 0.501 nan 8.250 nan 0.000 0.437 156 T N -3.139 111.314 114.554 -0.169 0.000 3.107 156 T HA 0.387 4.606 4.350 -0.219 0.000 0.249 156 T C 1.000 175.651 174.700 -0.082 0.000 1.096 156 T CA 0.393 62.439 62.100 -0.090 0.000 1.012 156 T CB 0.329 69.151 68.868 -0.077 0.000 0.977 156 T HN 0.429 nan 8.240 nan 0.000 0.527 157 A N 0.488 123.263 122.820 -0.076 0.000 3.383 157 A HA -0.171 4.018 4.320 -0.219 0.000 0.264 157 A C 0.711 178.265 177.584 -0.049 0.000 1.154 157 A CA 1.045 53.054 52.037 -0.045 0.000 1.179 157 A CB -2.894 16.084 19.000 -0.037 0.000 1.133 157 A HN 0.670 nan 8.150 nan 0.000 0.933 158 T N 1.539 116.055 114.554 -0.064 0.000 2.867 158 T HA 0.367 4.586 4.350 -0.219 0.000 0.297 158 T C 0.983 175.641 174.700 -0.070 0.000 0.989 158 T CA 0.597 62.658 62.100 -0.065 0.000 1.159 158 T CB 0.181 69.008 68.868 -0.070 0.000 0.928 158 T HN 0.780 nan 8.240 nan 0.000 0.538 159 N N 1.160 119.819 118.700 -0.069 0.000 2.708 159 N HA -0.170 4.439 4.740 -0.219 0.000 0.251 159 N C 0.993 176.463 175.510 -0.067 0.000 1.123 159 N CA 0.669 53.672 53.050 -0.079 0.000 0.739 159 N CB -1.601 36.825 38.487 -0.101 0.000 1.113 159 N HN 0.471 nan 8.380 nan 0.000 0.561 160 V N 0.034 119.930 119.914 -0.030 0.000 2.273 160 V HA -0.152 3.837 4.120 -0.219 0.000 0.242 160 V C 2.237 178.397 176.094 0.109 0.000 1.035 160 V CA 1.908 64.245 62.300 0.061 0.000 1.013 160 V CB -0.232 31.644 31.823 0.088 0.000 0.652 160 V HN 0.261 nan 8.190 nan 0.000 0.452 161 K N 0.010 120.396 120.400 -0.024 0.000 2.103 161 K HA -0.214 3.975 4.320 -0.219 0.000 0.207 161 K C 2.122 178.337 176.600 -0.641 0.000 1.048 161 K CA 1.762 57.898 56.287 -0.252 0.000 0.930 161 K CB -0.151 32.078 32.500 -0.451 0.000 0.716 161 K HN 0.500 nan 8.250 nan 0.000 0.444 162 E N 0.599 120.548 120.200 -0.417 0.000 2.072 162 E HA -0.138 4.081 4.350 -0.219 0.000 0.191 162 E C 1.865 178.431 176.600 -0.057 0.000 0.985 162 E CA 0.865 57.119 56.400 -0.244 0.000 0.801 162 E CB -0.105 29.541 29.700 -0.089 0.000 0.750 162 E HN 0.261 nan 8.360 nan 0.000 0.452 163 I N -0.139 120.391 120.570 -0.066 0.000 2.226 163 I HA -0.281 3.758 4.170 -0.219 0.000 0.245 163 I C 1.423 177.452 176.117 -0.147 0.000 1.100 163 I CA 1.175 62.438 61.300 -0.061 0.000 1.374 163 I CB 0.048 37.927 38.000 -0.202 0.000 1.057 163 I HN 0.044 nan 8.210 nan 0.000 0.413 164 F N -0.109 119.705 119.950 -0.226 0.000 2.146 164 F HA -0.252 4.140 4.527 -0.224 0.000 0.298 164 F C 2.248 178.180 175.800 0.219 0.000 1.096 164 F CA 1.354 59.205 58.000 -0.249 0.000 1.275 164 F CB -0.960 37.478 39.000 -0.936 0.000 1.008 164 F HN 0.067 nan 8.300 nan 0.000 0.480 165 Y N 0.427 120.889 120.300 0.272 0.000 2.081 165 Y HA -0.259 4.159 4.550 -0.219 0.000 0.280 165 Y C 2.540 178.503 175.900 0.105 0.000 1.163 165 Y CA 1.401 59.618 58.100 0.195 0.000 1.135 165 Y CB -1.387 37.151 38.460 0.131 0.000 0.970 165 Y HN 0.082 nan 8.280 nan 0.000 0.498 166 E N 0.401 120.720 120.200 0.199 0.000 2.153 166 E HA -0.139 4.080 4.350 -0.219 0.000 0.194 166 E C 2.167 178.777 176.600 0.017 0.000 0.988 166 E CA 0.992 57.369 56.400 -0.038 0.000 0.811 166 E CB -0.517 28.987 29.700 -0.326 0.000 0.746 166 E HN 0.485 nan 8.360 nan 0.000 0.466 167 I N -0.163 120.528 120.570 0.201 0.000 2.202 167 I HA -0.235 3.803 4.170 -0.219 0.000 0.242 167 I C 2.254 178.554 176.117 0.304 0.000 1.091 167 I CA 0.971 62.435 61.300 0.274 0.000 1.368 167 I CB -0.425 37.689 38.000 0.190 0.000 1.058 167 I HN 0.173 nan 8.210 nan 0.000 0.410 168 A N 0.548 123.601 122.820 0.388 0.000 1.933 168 A HA -0.221 3.967 4.320 -0.219 0.000 0.218 168 A C 2.438 180.078 177.584 0.092 0.000 1.175 168 A CA 1.302 53.470 52.037 0.218 0.000 0.628 168 A CB -0.557 18.537 19.000 0.156 0.000 0.814 168 A HN 0.251 nan 8.150 nan 0.000 0.444 169 R N 0.036 120.586 120.500 0.084 0.000 2.083 169 R HA -0.079 4.130 4.340 -0.219 0.000 0.237 169 R C 1.853 178.164 176.300 0.018 0.000 1.137 169 R CA 1.570 57.684 56.100 0.024 0.000 0.951 169 R CB -0.323 29.976 30.300 -0.002 0.000 0.851 169 R HN 0.560 nan 8.270 nan 0.000 0.434 170 R N 0.503 121.023 120.500 0.033 0.000 2.323 170 R HA 0.093 4.302 4.340 -0.219 0.000 0.198 170 R C 0.316 176.649 176.300 0.055 0.000 0.988 170 R CA 0.011 56.132 56.100 0.035 0.000 1.041 170 R CB -0.123 30.205 30.300 0.047 0.000 0.926 170 R HN 0.136 nan 8.270 nan 0.000 0.476 171 L N 3.272 124.530 121.223 0.059 0.000 2.456 171 L HA 0.125 4.333 4.340 -0.219 0.000 0.277 171 L C -1.514 175.376 176.870 0.033 0.000 1.124 171 L CA -1.537 53.337 54.840 0.057 0.000 0.880 171 L CB -0.160 41.931 42.059 0.054 0.000 1.192 171 L HN -0.119 nan 8.230 nan 0.000 0.463 172 P HA 0.000 nan 4.420 nan 0.000 0.216 172 P CA 0.000 63.115 63.100 0.025 0.000 0.800 172 P CB 0.000 31.717 31.700 0.028 0.000 0.726