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 2owa_1_A DATA FIRST_RESID 11 DATA SEQUENCE DVDEKGFVSD KLRDNFFQIV RNRPENRTCF DCESRNPTWL SLSFAVFICL DATA SEQUENCE NCSSDHRKMG VHISFVRSSD LDKFTPIQLV RMDIGGNGRA RNYFKQVLGV DATA SEQUENCE NFSPKTKEYA SSICGRQYKQ ILDSEISE 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.316 176.300 0.027 0.000 2.045 11 D CA 0.000 54.010 54.000 0.017 0.000 0.868 11 D CB 0.000 40.804 40.800 0.006 0.000 0.688 12 V N 2.707 122.636 119.914 0.025 0.000 2.638 12 V HA 0.598 4.721 4.120 0.004 0.000 0.306 12 V C -0.850 175.262 176.094 0.030 0.000 1.052 12 V CA -0.425 61.895 62.300 0.034 0.000 0.885 12 V CB 1.351 33.179 31.823 0.009 0.000 0.999 12 V HN 0.755 nan 8.190 nan 0.000 0.424 13 D N 3.415 123.850 120.400 0.058 0.000 2.414 13 D HA 0.067 4.709 4.640 0.004 0.000 0.259 13 D C 1.241 177.538 176.300 -0.004 0.000 1.269 13 D CA -0.204 53.825 54.000 0.047 0.000 1.028 13 D CB 0.544 41.404 40.800 0.100 0.000 1.093 13 D HN 0.559 nan 8.370 nan 0.000 0.545 14 E N 0.187 120.383 120.200 -0.005 0.000 2.268 14 E HA -0.216 4.136 4.350 0.004 0.000 0.195 14 E C 1.044 177.588 176.600 -0.092 0.000 0.995 14 E CA 1.113 57.490 56.400 -0.037 0.000 0.836 14 E CB -0.393 29.296 29.700 -0.018 0.000 0.763 14 E HN 0.587 nan 8.360 nan 0.000 0.491 15 K N -0.028 120.293 120.400 -0.131 0.000 2.459 15 K HA 0.146 4.468 4.320 0.004 0.000 0.193 15 K C 0.843 177.095 176.600 -0.579 0.000 1.030 15 K CA 0.520 56.618 56.287 -0.315 0.000 1.026 15 K CB 0.281 32.609 32.500 -0.287 0.000 0.809 15 K HN 0.337 nan 8.250 nan 0.000 0.504 16 G N 1.130 109.702 108.800 -0.379 0.000 2.134 16 G HA2 -0.210 3.752 3.960 0.004 0.000 0.209 16 G HA3 -0.210 3.752 3.960 0.004 0.000 0.209 16 G C -0.332 174.429 174.900 -0.230 0.000 0.993 16 G CA -0.592 44.327 45.100 -0.302 0.000 0.669 16 G HN 0.102 nan 8.290 nan 0.000 0.519 17 F N 0.984 120.942 119.950 0.014 0.000 2.404 17 F HA 0.609 5.140 4.527 0.006 0.000 0.339 17 F C 1.182 177.002 175.800 0.034 0.000 1.105 17 F CA -1.061 56.959 58.000 0.033 0.000 1.087 17 F CB 1.396 40.417 39.000 0.036 0.000 1.143 17 F HN 0.327 nan 8.300 nan 0.000 0.491 18 V N 0.704 120.774 119.914 0.260 0.000 3.287 18 V HA 0.334 4.457 4.120 0.004 0.000 0.306 18 V C 0.412 176.593 176.094 0.145 0.000 1.103 18 V CA -1.021 61.365 62.300 0.145 0.000 1.159 18 V CB 0.328 32.198 31.823 0.079 0.000 1.036 18 V HN 0.867 nan 8.190 nan 0.000 0.487 19 S N 1.395 117.152 115.700 0.095 0.000 2.576 19 S HA 0.085 4.558 4.470 0.004 0.000 0.272 19 S C 0.599 175.250 174.600 0.084 0.000 1.352 19 S CA 0.222 58.471 58.200 0.081 0.000 1.021 19 S CB 0.593 63.828 63.200 0.058 0.000 0.887 19 S HN 0.834 nan 8.310 nan 0.000 0.542 20 D N 0.764 121.206 120.400 0.070 0.000 2.221 20 D HA -0.102 4.540 4.640 0.004 0.000 0.204 20 D C 1.659 178.005 176.300 0.076 0.000 0.982 20 D CA 1.332 55.376 54.000 0.073 0.000 0.857 20 D CB -0.122 40.707 40.800 0.048 0.000 0.934 20 D HN 0.781 nan 8.370 nan 0.000 0.475 21 K N 0.377 120.814 120.400 0.061 0.000 2.067 21 K HA -0.000 4.322 4.320 0.004 0.000 0.203 21 K C 2.216 178.851 176.600 0.058 0.000 1.048 21 K CA 0.194 56.513 56.287 0.053 0.000 0.954 21 K CB -0.140 32.383 32.500 0.040 0.000 0.737 21 K HN 0.034 nan 8.250 nan 0.000 0.444 22 L N 1.369 122.624 121.223 0.054 0.000 2.012 22 L HA -0.192 4.151 4.340 0.004 0.000 0.210 22 L C 2.782 179.689 176.870 0.062 0.000 1.073 22 L CA 1.313 56.181 54.840 0.046 0.000 0.748 22 L CB -0.362 41.713 42.059 0.026 0.000 0.891 22 L HN 0.243 nan 8.230 nan 0.000 0.431 23 R N 0.059 120.605 120.500 0.077 0.000 2.094 23 R HA -0.224 4.119 4.340 0.004 0.000 0.239 23 R C 1.895 178.317 176.300 0.203 0.000 1.137 23 R CA 2.399 58.571 56.100 0.121 0.000 0.943 23 R CB -0.700 29.723 30.300 0.206 0.000 0.850 23 R HN 0.482 nan 8.270 nan 0.000 0.433 24 D N 0.234 120.729 120.400 0.159 0.000 2.092 24 D HA -0.142 4.501 4.640 0.004 0.000 0.193 24 D C 1.687 178.051 176.300 0.107 0.000 0.994 24 D CA 1.169 55.252 54.000 0.138 0.000 0.828 24 D CB -0.550 40.300 40.800 0.083 0.000 0.963 24 D HN 0.232 nan 8.370 nan 0.000 0.450 25 N N 0.025 118.772 118.700 0.078 0.000 2.120 25 N HA -0.148 4.594 4.740 0.004 0.000 0.188 25 N C 1.651 177.181 175.510 0.034 0.000 1.024 25 N CA 0.413 53.490 53.050 0.046 0.000 0.852 25 N CB -0.582 37.930 38.487 0.042 0.000 1.003 25 N HN 0.216 nan 8.380 nan 0.000 0.424 26 F N 0.671 120.556 119.950 -0.108 0.000 2.051 26 F HA -0.093 4.436 4.527 0.004 0.000 0.296 26 F C 1.872 177.552 175.800 -0.200 0.000 1.122 26 F CA 1.293 59.162 58.000 -0.218 0.000 1.201 26 F CB -0.481 38.278 39.000 -0.402 0.000 0.978 26 F HN -0.137 nan 8.300 nan 0.000 0.472 27 F N 1.018 120.939 119.950 -0.048 0.000 2.293 27 F HA -0.116 4.415 4.527 0.006 0.000 0.300 27 F C 2.504 178.175 175.800 -0.214 0.000 1.086 27 F CA 1.299 59.203 58.000 -0.160 0.000 1.375 27 F CB -1.108 37.898 39.000 0.012 0.000 1.045 27 F HN 0.097 nan 8.300 nan 0.000 0.516 28 Q N -0.314 119.497 119.800 0.018 0.000 2.084 28 Q HA -0.192 4.150 4.340 0.004 0.000 0.202 28 Q C 2.192 178.124 176.000 -0.114 0.000 0.978 28 Q CA 1.335 57.113 55.803 -0.041 0.000 0.844 28 Q CB -0.123 28.603 28.738 -0.020 0.000 0.898 28 Q HN 0.283 nan 8.270 nan 0.000 0.426 29 I N -0.330 120.139 120.570 -0.169 0.000 2.193 29 I HA -0.189 3.984 4.170 0.004 0.000 0.240 29 I C 2.250 178.217 176.117 -0.250 0.000 1.084 29 I CA 1.078 62.260 61.300 -0.197 0.000 1.365 29 I CB -1.178 36.693 38.000 -0.215 0.000 1.064 29 I HN 0.056 nan 8.210 nan 0.000 0.410 30 V N 0.934 120.614 119.914 -0.391 0.000 2.515 30 V HA -0.198 3.924 4.120 0.004 0.000 0.250 30 V C 2.646 178.561 176.094 -0.298 0.000 1.058 30 V CA 1.435 63.531 62.300 -0.340 0.000 1.064 30 V CB -0.729 30.784 31.823 -0.516 0.000 0.675 30 V HN 0.358 nan 8.190 nan 0.000 0.461 31 R N 0.083 120.363 120.500 -0.366 0.000 2.148 31 R HA -0.099 4.243 4.340 0.004 0.000 0.227 31 R C 2.177 178.293 176.300 -0.307 0.000 1.103 31 R CA 1.161 56.942 56.100 -0.531 0.000 0.983 31 R CB -0.362 29.685 30.300 -0.422 0.000 0.874 31 R HN 0.573 nan 8.270 nan 0.000 0.451 32 N N 1.226 119.806 118.700 -0.201 0.000 2.457 32 N HA -0.065 4.678 4.740 0.004 0.000 0.180 32 N C -0.226 175.222 175.510 -0.103 0.000 1.050 32 N CA 0.015 52.987 53.050 -0.130 0.000 0.906 32 N CB 0.349 38.776 38.487 -0.099 0.000 0.968 32 N HN 0.084 nan 8.380 nan 0.000 0.445 33 R N 1.551 121.984 120.500 -0.112 0.000 2.504 33 R HA -0.007 4.335 4.340 0.004 0.000 0.291 33 R C -1.346 174.930 176.300 -0.041 0.000 0.974 33 R CA -1.068 54.996 56.100 -0.061 0.000 1.077 33 R CB 0.475 30.752 30.300 -0.039 0.000 0.926 33 R HN 0.262 nan 8.270 nan 0.000 0.407 34 P HA -0.223 nan 4.420 nan 0.000 0.216 34 P C 0.540 177.851 177.300 0.020 0.000 1.153 34 P CA 1.354 64.452 63.100 -0.003 0.000 0.858 34 P CB 0.204 31.908 31.700 0.006 0.000 0.789 35 E N -0.605 119.623 120.200 0.046 0.000 2.265 35 E HA -0.108 4.245 4.350 0.004 0.000 0.196 35 E C 1.264 177.931 176.600 0.113 0.000 0.996 35 E CA 0.687 57.140 56.400 0.089 0.000 0.832 35 E CB -0.707 29.066 29.700 0.121 0.000 0.756 35 E HN 0.333 nan 8.360 nan 0.000 0.491 36 N N 0.560 119.297 118.700 0.061 0.000 2.383 36 N HA 0.016 4.758 4.740 0.004 0.000 0.192 36 N C 0.940 176.414 175.510 -0.061 0.000 1.141 36 N CA 0.165 53.227 53.050 0.019 0.000 0.851 36 N CB 0.193 38.575 38.487 -0.175 0.000 0.976 36 N HN 0.136 nan 8.380 nan 0.000 0.465 37 R N -0.661 119.828 120.500 -0.018 0.000 2.334 37 R HA 0.120 4.463 4.340 0.004 0.000 0.216 37 R C 0.252 176.562 176.300 0.017 0.000 0.905 37 R CA 0.181 56.265 56.100 -0.027 0.000 1.064 37 R CB 0.546 30.828 30.300 -0.031 0.000 1.046 37 R HN -0.069 nan 8.270 nan 0.000 0.508 38 T N -0.599 113.989 114.554 0.055 0.000 2.893 38 T HA 0.157 4.510 4.350 0.004 0.000 0.293 38 T C -0.481 174.294 174.700 0.125 0.000 1.027 38 T CA -0.647 61.495 62.100 0.069 0.000 0.988 38 T CB 1.310 70.207 68.868 0.049 0.000 1.043 38 T HN 0.224 nan 8.240 nan 0.000 0.461 39 C N 5.536 124.910 119.300 0.123 0.000 2.611 39 C HA 0.241 4.704 4.460 0.004 0.000 0.416 39 C C 1.901 177.010 174.990 0.197 0.000 1.366 39 C CA -0.267 58.858 59.018 0.179 0.000 1.761 39 C CB -1.649 26.171 27.740 0.134 0.000 2.619 39 C HN 0.988 nan 8.230 nan 0.000 0.606 40 F N 2.929 122.956 119.950 0.129 0.000 2.216 40 F HA -0.042 4.487 4.527 0.003 0.000 0.300 40 F C 1.738 177.572 175.800 0.056 0.000 1.085 40 F CA 2.412 60.475 58.000 0.105 0.000 1.326 40 F CB -0.008 39.068 39.000 0.127 0.000 1.027 40 F HN 0.703 nan 8.300 nan 0.000 0.497 41 D N -1.318 119.161 120.400 0.132 0.000 2.201 41 D HA -0.057 4.585 4.640 0.004 0.000 0.209 41 D C 2.069 178.335 176.300 -0.057 0.000 0.961 41 D CA 1.638 55.661 54.000 0.040 0.000 0.861 41 D CB -0.434 40.495 40.800 0.215 0.000 0.997 41 D HN 0.431 nan 8.370 nan 0.000 0.486 42 C N -0.864 118.431 119.300 -0.008 0.000 3.642 42 C HA 0.422 4.884 4.460 0.004 0.000 0.305 42 C C 0.640 175.616 174.990 -0.023 0.000 1.492 42 C CA -0.389 58.613 59.018 -0.028 0.000 1.809 42 C CB -0.340 27.399 27.740 -0.003 0.000 2.639 42 C HN 0.285 nan 8.230 nan 0.000 0.672 43 E N 0.780 120.975 120.200 -0.008 0.000 3.673 43 E HA -0.236 4.116 4.350 0.004 0.000 0.309 43 E C 0.479 177.089 176.600 0.017 0.000 0.819 43 E CA 0.894 57.295 56.400 0.002 0.000 1.111 43 E CB -1.867 27.819 29.700 -0.023 0.000 1.561 43 E HN 0.802 nan 8.360 nan 0.000 0.450 44 S N 0.503 116.218 115.700 0.025 0.000 2.561 44 S HA 0.083 4.555 4.470 0.004 0.000 0.294 44 S C 0.360 174.986 174.600 0.042 0.000 1.294 44 S CA 0.094 58.313 58.200 0.031 0.000 1.055 44 S CB 0.552 63.774 63.200 0.037 0.000 0.819 44 S HN 0.211 nan 8.310 nan 0.000 0.503 45 R N 2.999 123.519 120.500 0.032 0.000 2.500 45 R HA 0.334 4.676 4.340 0.004 0.000 0.275 45 R C 0.545 176.864 176.300 0.032 0.000 1.051 45 R CA -0.205 55.911 56.100 0.028 0.000 1.088 45 R CB 0.170 30.480 30.300 0.016 0.000 1.063 45 R HN 0.861 nan 8.270 nan 0.000 0.511 46 N N 0.621 119.333 118.700 0.019 0.000 2.708 46 N HA -0.108 4.634 4.740 0.004 0.000 0.255 46 N C -2.489 173.044 175.510 0.039 0.000 1.046 46 N CA 0.108 53.162 53.050 0.006 0.000 0.715 46 N CB -0.476 38.013 38.487 0.002 0.000 0.895 46 N HN 0.418 nan 8.380 nan 0.000 0.545 47 P HA 0.184 nan 4.420 nan 0.000 0.275 47 P C 0.498 177.889 177.300 0.152 0.000 1.227 47 P CA 0.041 63.233 63.100 0.153 0.000 0.781 47 P CB 1.110 32.940 31.700 0.218 0.000 0.906 48 T N -2.686 111.995 114.554 0.212 0.000 3.004 48 T HA 0.186 4.538 4.350 0.004 0.000 0.266 48 T C 0.124 174.848 174.700 0.040 0.000 0.986 48 T CA -0.282 61.873 62.100 0.093 0.000 0.902 48 T CB -0.282 68.579 68.868 -0.013 0.000 1.118 48 T HN 0.206 nan 8.240 nan 0.000 0.522 49 W N 2.086 123.447 121.300 0.102 0.000 2.166 49 W HA 0.679 5.339 4.660 0.000 0.000 0.364 49 W C -0.371 176.189 176.519 0.069 0.000 1.344 49 W CA -1.004 56.379 57.345 0.063 0.000 1.471 49 W CB 0.765 30.241 29.460 0.026 0.000 1.220 49 W HN 0.285 nan 8.180 nan 0.000 0.666 50 L N -0.882 120.484 121.223 0.239 0.000 2.518 50 L HA 0.675 5.017 4.340 0.004 0.000 0.257 50 L C -0.725 176.204 176.870 0.098 0.000 0.980 50 L CA -1.009 53.850 54.840 0.031 0.000 0.837 50 L CB 1.642 43.554 42.059 -0.245 0.000 1.410 50 L HN 0.173 nan 8.230 nan 0.000 0.410 51 S N 1.215 116.959 115.700 0.072 0.000 2.448 51 S HA 0.547 5.020 4.470 0.004 0.000 0.320 51 S C 0.897 175.583 174.600 0.144 0.000 1.071 51 S CA -0.631 57.677 58.200 0.180 0.000 1.113 51 S CB 0.431 63.834 63.200 0.338 0.000 0.972 51 S HN 0.799 nan 8.310 nan 0.000 0.465 52 L N 4.144 125.490 121.223 0.205 0.000 2.083 52 L HA -0.101 4.241 4.340 0.004 0.000 0.209 52 L C 2.588 179.437 176.870 -0.035 0.000 1.083 52 L CA 1.256 56.170 54.840 0.123 0.000 0.752 52 L CB -0.486 41.666 42.059 0.156 0.000 0.899 52 L HN 0.646 nan 8.230 nan 0.000 0.433 53 S N 0.007 115.624 115.700 -0.138 0.000 2.372 53 S HA -0.194 4.278 4.470 0.004 0.000 0.227 53 S C 1.379 175.671 174.600 -0.513 0.000 1.044 53 S CA 1.717 59.634 58.200 -0.471 0.000 1.050 53 S CB -0.394 62.286 63.200 -0.866 0.000 0.901 53 S HN 0.352 nan 8.310 nan 0.000 0.447 54 F N 0.579 120.641 119.950 0.187 0.000 2.695 54 F HA 0.574 5.103 4.527 0.003 0.000 0.303 54 F C 1.247 177.138 175.800 0.152 0.000 1.091 54 F CA -0.520 57.639 58.000 0.265 0.000 1.300 54 F CB -0.716 38.495 39.000 0.352 0.000 1.071 54 F HN 0.148 nan 8.300 nan 0.000 0.578 55 A N 0.984 123.885 122.820 0.135 0.000 2.560 55 A HA -0.073 4.249 4.320 0.004 0.000 0.299 55 A C 0.187 177.766 177.584 -0.009 0.000 1.484 55 A CA 0.739 52.801 52.037 0.043 0.000 0.749 55 A CB -2.529 16.505 19.000 0.057 0.000 1.072 55 A HN 0.547 nan 8.150 nan 0.000 0.426 56 V N -3.327 116.561 119.914 -0.044 0.000 2.667 56 V HA 0.933 5.055 4.120 0.004 0.000 0.308 56 V C 0.019 176.022 176.094 -0.152 0.000 1.048 56 V CA -1.420 60.818 62.300 -0.104 0.000 0.928 56 V CB 1.689 33.311 31.823 -0.335 0.000 1.004 56 V HN 0.517 nan 8.190 nan 0.000 0.444 57 F N 4.140 124.178 119.950 0.146 0.000 2.404 57 F HA 0.796 5.325 4.527 0.003 0.000 0.339 57 F C 0.394 176.303 175.800 0.181 0.000 1.105 57 F CA -0.499 57.591 58.000 0.150 0.000 1.087 57 F CB 1.500 40.574 39.000 0.123 0.000 1.143 57 F HN 0.676 nan 8.300 nan 0.000 0.491 58 I N 0.273 121.045 120.570 0.336 0.000 2.994 58 I HA 0.673 4.846 4.170 0.004 0.000 0.306 58 I C -0.500 175.765 176.117 0.245 0.000 1.195 58 I CA -1.177 60.266 61.300 0.238 0.000 1.001 58 I CB 1.650 39.699 38.000 0.082 0.000 1.244 58 I HN 0.659 nan 8.210 nan 0.000 0.437 59 C N 2.587 121.984 119.300 0.161 0.000 2.470 59 C HA 0.507 4.969 4.460 0.004 0.000 0.350 59 C C 1.958 176.953 174.990 0.008 0.000 1.341 59 C CA -0.403 58.699 59.018 0.140 0.000 2.440 59 C CB 0.538 28.330 27.740 0.087 0.000 2.295 59 C HN 0.965 nan 8.230 nan 0.000 0.645 60 L N 0.421 121.625 121.223 -0.032 0.000 2.127 60 L HA -0.046 4.297 4.340 0.004 0.000 0.211 60 L C 2.132 178.812 176.870 -0.316 0.000 1.089 60 L CA 2.000 56.633 54.840 -0.344 0.000 0.757 60 L CB -1.740 40.270 42.059 -0.082 0.000 0.899 60 L HN 0.873 nan 8.230 nan 0.000 0.434 61 N N 0.406 119.023 118.700 -0.139 0.000 2.080 61 N HA -0.160 4.582 4.740 0.004 0.000 0.189 61 N C 1.696 177.155 175.510 -0.086 0.000 1.036 61 N CA 1.952 54.942 53.050 -0.099 0.000 0.846 61 N CB -0.225 38.237 38.487 -0.042 0.000 1.015 61 N HN 0.513 nan 8.380 nan 0.000 0.423 62 C N 0.880 120.159 119.300 -0.035 0.000 2.435 62 C HA -0.026 4.437 4.460 0.004 0.000 0.279 62 C C 3.087 178.102 174.990 0.041 0.000 1.321 62 C CA 1.076 60.127 59.018 0.054 0.000 1.752 62 C CB -1.276 26.533 27.740 0.114 0.000 1.959 62 C HN 0.638 nan 8.230 nan 0.000 0.500 63 S N 1.316 116.927 115.700 -0.148 0.000 2.370 63 S HA -0.179 4.293 4.470 0.004 0.000 0.226 63 S C 1.743 176.210 174.600 -0.220 0.000 1.033 63 S CA 2.019 60.066 58.200 -0.255 0.000 1.011 63 S CB -0.656 62.129 63.200 -0.691 0.000 0.852 63 S HN 0.607 nan 8.310 nan 0.000 0.457 64 S N 2.411 117.957 115.700 -0.258 0.000 2.348 64 S HA -0.124 4.348 4.470 0.004 0.000 0.221 64 S C 1.664 176.224 174.600 -0.066 0.000 1.033 64 S CA 1.439 59.534 58.200 -0.175 0.000 1.010 64 S CB -0.747 62.355 63.200 -0.163 0.000 0.891 64 S HN 0.591 nan 8.310 nan 0.000 0.442 65 D N 0.836 121.224 120.400 -0.020 0.000 2.116 65 D HA -0.142 4.500 4.640 0.004 0.000 0.193 65 D C 1.779 178.083 176.300 0.007 0.000 0.998 65 D CA 1.244 55.242 54.000 -0.003 0.000 0.836 65 D CB -0.663 40.142 40.800 0.009 0.000 0.951 65 D HN 0.545 nan 8.370 nan 0.000 0.449 66 H N 0.426 119.475 119.070 -0.036 0.000 2.387 66 H HA 0.009 4.567 4.556 0.004 0.000 0.299 66 H C 2.229 177.544 175.328 -0.022 0.000 1.099 66 H CA 0.902 56.947 56.048 -0.005 0.000 1.315 66 H CB 0.197 29.991 29.762 0.053 0.000 1.380 66 H HN 0.122 nan 8.280 nan 0.000 0.513 67 R N 0.921 121.463 120.500 0.071 0.000 2.189 67 R HA -0.073 4.269 4.340 0.004 0.000 0.223 67 R C 1.941 178.235 176.300 -0.010 0.000 1.092 67 R CA 0.788 56.892 56.100 0.006 0.000 0.989 67 R CB 0.061 30.334 30.300 -0.045 0.000 0.876 67 R HN 0.327 nan 8.270 nan 0.000 0.457 68 K N -0.153 120.235 120.400 -0.019 0.000 2.486 68 K HA 0.041 4.363 4.320 0.004 0.000 0.194 68 K C 1.698 178.283 176.600 -0.025 0.000 1.033 68 K CA 0.665 56.938 56.287 -0.024 0.000 1.004 68 K CB 0.204 32.684 32.500 -0.033 0.000 0.798 68 K HN 0.171 nan 8.250 nan 0.000 0.495 69 M N -0.040 119.538 119.600 -0.038 0.000 2.394 69 M HA 0.085 4.567 4.480 0.004 0.000 0.266 69 M C 0.554 176.828 176.300 -0.044 0.000 1.098 69 M CA 0.459 55.721 55.300 -0.063 0.000 1.149 69 M CB 0.437 32.964 32.600 -0.122 0.000 1.369 69 M HN 0.227 nan 8.290 nan 0.000 0.450 70 G N 0.287 109.083 108.800 -0.007 0.000 2.784 70 G HA2 -0.121 3.841 3.960 0.004 0.000 0.686 70 G HA3 -0.121 3.841 3.960 0.004 0.000 0.686 70 G C 0.091 175.018 174.900 0.045 0.000 1.156 70 G CA -0.488 44.650 45.100 0.063 0.000 0.757 70 G HN 0.253 nan 8.290 nan 0.000 0.642 71 V N -0.359 119.655 119.914 0.167 0.000 2.594 71 V HA -0.153 3.969 4.120 0.004 0.000 0.253 71 V C 2.436 178.655 176.094 0.208 0.000 1.069 71 V CA 2.541 64.966 62.300 0.208 0.000 1.082 71 V CB -0.951 31.048 31.823 0.295 0.000 0.680 71 V HN 1.265 nan 8.190 nan 0.000 0.469 72 H N 0.160 119.289 119.070 0.099 0.000 2.495 72 H HA 0.048 4.606 4.556 0.004 0.000 0.287 72 H C 2.019 177.390 175.328 0.073 0.000 1.033 72 H CA 1.667 57.757 56.048 0.070 0.000 1.307 72 H CB -0.256 29.538 29.762 0.053 0.000 1.401 72 H HN 0.438 nan 8.280 nan 0.000 0.555 73 I N 0.362 120.654 120.570 -0.462 0.000 2.364 73 I HA 0.021 4.194 4.170 0.004 0.000 0.241 73 I C 0.671 176.798 176.117 0.018 0.000 1.082 73 I CA 0.477 61.641 61.300 -0.227 0.000 1.401 73 I CB -0.354 37.457 38.000 -0.315 0.000 1.126 73 I HN 0.191 nan 8.210 nan 0.000 0.429 74 S N -0.094 115.636 115.700 0.050 0.000 2.668 74 S HA 0.395 4.867 4.470 0.004 0.000 0.277 74 S C -1.326 173.400 174.600 0.210 0.000 1.170 74 S CA -0.515 57.804 58.200 0.200 0.000 0.994 74 S CB 0.987 64.441 63.200 0.423 0.000 1.051 74 S HN 0.116 nan 8.310 nan 0.000 0.484 75 F N 6.502 126.477 119.950 0.043 0.000 2.332 75 F HA 0.687 5.218 4.527 0.005 0.000 0.368 75 F C -0.801 175.045 175.800 0.076 0.000 1.110 75 F CA -0.390 57.635 58.000 0.041 0.000 1.087 75 F CB 0.810 39.808 39.000 -0.002 0.000 1.235 75 F HN 0.364 nan 8.300 nan 0.000 0.470 76 V N 6.999 126.861 119.914 -0.086 0.000 2.483 76 V HA 0.648 4.770 4.120 0.004 0.000 0.295 76 V C -0.245 175.855 176.094 0.010 0.000 1.035 76 V CA -0.684 61.658 62.300 0.070 0.000 0.896 76 V CB 1.560 33.456 31.823 0.122 0.000 0.986 76 V HN 0.629 nan 8.190 nan 0.000 0.447 77 R N 1.857 122.444 120.500 0.145 0.000 2.808 77 R HA 0.528 4.870 4.340 0.004 0.000 0.272 77 R C -0.635 175.629 176.300 -0.060 0.000 0.995 77 R CA -0.718 55.393 56.100 0.018 0.000 0.917 77 R CB 2.017 32.274 30.300 -0.072 0.000 1.217 77 R HN 0.650 nan 8.270 nan 0.000 0.471 78 S N 0.152 115.527 115.700 -0.541 0.000 2.452 78 S HA 0.081 4.554 4.470 0.004 0.000 0.284 78 S C 1.222 175.586 174.600 -0.395 0.000 1.171 78 S CA -0.178 57.388 58.200 -1.056 0.000 1.064 78 S CB 0.655 62.926 63.200 -1.548 0.000 0.967 78 S HN 0.622 nan 8.310 nan 0.000 0.484 79 S N 3.463 118.908 115.700 -0.425 0.000 2.447 79 S HA -0.088 4.384 4.470 0.004 0.000 0.233 79 S C 1.043 175.435 174.600 -0.346 0.000 1.006 79 S CA 0.994 58.804 58.200 -0.650 0.000 0.957 79 S CB -0.307 62.221 63.200 -1.120 0.000 0.773 79 S HN 0.749 nan 8.310 nan 0.000 0.507 80 D N 0.890 121.125 120.400 -0.274 0.000 2.234 80 D HA 0.171 4.813 4.640 0.004 0.000 0.205 80 D C 1.864 178.105 176.300 -0.098 0.000 0.962 80 D CA 1.426 55.333 54.000 -0.155 0.000 0.855 80 D CB 0.366 41.050 40.800 -0.192 0.000 0.951 80 D HN 0.550 nan 8.370 nan 0.000 0.500 81 L N -0.879 120.259 121.223 -0.141 0.000 2.815 81 L HA 0.248 4.590 4.340 0.004 0.000 0.241 81 L C 0.918 177.723 176.870 -0.109 0.000 1.047 81 L CA -0.005 54.760 54.840 -0.124 0.000 0.939 81 L CB -0.294 41.653 42.059 -0.187 0.000 1.490 81 L HN -0.229 nan 8.230 nan 0.000 0.510 82 D N 1.246 121.565 120.400 -0.134 0.000 2.358 82 D HA 0.348 4.990 4.640 0.004 0.000 0.244 82 D C -0.470 175.690 176.300 -0.234 0.000 1.163 82 D CA -0.187 53.662 54.000 -0.252 0.000 0.945 82 D CB 1.091 41.633 40.800 -0.430 0.000 1.152 82 D HN 0.202 nan 8.370 nan 0.000 0.451 83 K N 0.924 121.007 120.400 -0.528 0.000 2.174 83 K HA 0.409 4.732 4.320 0.004 0.000 0.275 83 K C -0.434 175.765 176.600 -0.669 0.000 1.015 83 K CA -0.271 55.604 56.287 -0.687 0.000 0.933 83 K CB 0.583 32.076 32.500 -1.678 0.000 1.025 83 K HN 0.263 nan 8.250 nan 0.000 0.463 84 F N -0.355 119.564 119.950 -0.051 0.000 2.563 84 F HA 0.215 4.743 4.527 0.003 0.000 0.316 84 F C 0.924 176.923 175.800 0.332 0.000 1.076 84 F CA -0.842 57.267 58.000 0.182 0.000 0.921 84 F CB 1.850 40.946 39.000 0.161 0.000 1.209 84 F HN 0.454 nan 8.300 nan 0.000 0.462 85 T N -0.759 114.047 114.554 0.420 0.000 2.882 85 T HA 0.291 4.644 4.350 0.004 0.000 0.287 85 T C -2.169 172.594 174.700 0.104 0.000 1.014 85 T CA -1.744 60.484 62.100 0.214 0.000 1.049 85 T CB 1.539 70.456 68.868 0.081 0.000 1.001 85 T HN 0.273 nan 8.240 nan 0.000 0.525 86 P HA 0.026 nan 4.420 nan 0.000 0.217 86 P C 1.577 178.818 177.300 -0.098 0.000 1.150 86 P CA 0.494 63.554 63.100 -0.067 0.000 0.832 86 P CB -0.025 31.641 31.700 -0.056 0.000 0.787 87 I N -0.782 119.753 120.570 -0.059 0.000 2.493 87 I HA -0.242 3.930 4.170 0.004 0.000 0.254 87 I C 1.872 177.951 176.117 -0.064 0.000 1.160 87 I CA 1.387 62.646 61.300 -0.069 0.000 1.445 87 I CB -0.083 37.881 38.000 -0.061 0.000 1.086 87 I HN -0.036 nan 8.210 nan 0.000 0.433 88 Q N 0.211 120.002 119.800 -0.014 0.000 2.172 88 Q HA -0.115 4.228 4.340 0.004 0.000 0.200 88 Q C 2.231 178.214 176.000 -0.029 0.000 0.964 88 Q CA 1.142 56.977 55.803 0.053 0.000 0.855 88 Q CB 0.068 28.953 28.738 0.244 0.000 0.918 88 Q HN 0.540 nan 8.270 nan 0.000 0.444 89 L N -0.250 120.826 121.223 -0.245 0.000 2.027 89 L HA -0.150 4.193 4.340 0.004 0.000 0.206 89 L C 2.314 178.892 176.870 -0.485 0.000 1.074 89 L CA 0.781 55.171 54.840 -0.749 0.000 0.745 89 L CB -0.633 40.673 42.059 -1.255 0.000 0.898 89 L HN 0.090 nan 8.230 nan 0.000 0.433 90 V N 0.163 119.915 119.914 -0.269 0.000 2.332 90 V HA -0.310 3.812 4.120 0.004 0.000 0.248 90 V C 2.719 178.798 176.094 -0.025 0.000 1.055 90 V CA 2.002 64.239 62.300 -0.105 0.000 1.038 90 V CB -0.763 31.009 31.823 -0.085 0.000 0.651 90 V HN 0.473 nan 8.190 nan 0.000 0.450 91 R N -0.499 119.979 120.500 -0.036 0.000 2.073 91 R HA -0.174 4.169 4.340 0.004 0.000 0.234 91 R C 2.320 178.649 176.300 0.049 0.000 1.134 91 R CA 1.712 57.805 56.100 -0.012 0.000 0.952 91 R CB -0.211 30.069 30.300 -0.032 0.000 0.850 91 R HN 0.285 nan 8.270 nan 0.000 0.433 92 M N 1.069 120.734 119.600 0.108 0.000 2.213 92 M HA -0.149 4.334 4.480 0.004 0.000 0.263 92 M C 1.687 178.157 176.300 0.284 0.000 1.062 92 M CA 1.398 56.828 55.300 0.217 0.000 1.105 92 M CB -0.991 31.835 32.600 0.378 0.000 1.385 92 M HN 0.173 nan 8.290 nan 0.000 0.417 93 D N 0.698 121.283 120.400 0.308 0.000 2.123 93 D HA -0.088 4.555 4.640 0.004 0.000 0.200 93 D C 1.750 178.134 176.300 0.139 0.000 0.976 93 D CA 0.989 55.147 54.000 0.263 0.000 0.831 93 D CB 0.017 40.998 40.800 0.302 0.000 0.974 93 D HN 0.489 nan 8.370 nan 0.000 0.469 94 I N -1.976 118.651 120.570 0.094 0.000 3.059 94 I HA 0.304 4.477 4.170 0.004 0.000 0.270 94 I C 1.528 177.681 176.117 0.059 0.000 1.238 94 I CA 0.467 61.799 61.300 0.053 0.000 1.478 94 I CB -0.189 37.817 38.000 0.010 0.000 1.097 94 I HN -0.080 nan 8.210 nan 0.000 0.455 95 G N 0.645 109.496 108.800 0.085 0.000 3.372 95 G HA2 0.583 4.545 3.960 0.004 0.000 0.178 95 G HA3 0.583 4.545 3.960 0.004 0.000 0.178 95 G C 0.351 175.351 174.900 0.167 0.000 1.817 95 G CA 0.025 45.194 45.100 0.116 0.000 0.996 95 G HN 0.949 nan 8.290 nan 0.000 0.559 96 G N -1.562 107.355 108.800 0.194 0.000 2.619 96 G HA2 -0.097 3.866 3.960 0.004 0.000 0.686 96 G HA3 -0.097 3.866 3.960 0.004 0.000 0.686 96 G C 0.288 175.323 174.900 0.226 0.000 1.256 96 G CA 0.327 45.584 45.100 0.261 0.000 0.826 96 G HN 0.526 nan 8.290 nan 0.000 0.619 97 N N 0.147 119.027 118.700 0.299 0.000 2.104 97 N HA -0.095 4.648 4.740 0.004 0.000 0.190 97 N C 2.573 178.278 175.510 0.326 0.000 1.024 97 N CA 2.495 55.754 53.050 0.348 0.000 0.853 97 N CB -0.525 38.230 38.487 0.448 0.000 1.008 97 N HN 1.036 nan 8.380 nan 0.000 0.424 98 G N 0.813 109.750 108.800 0.229 0.000 2.433 98 G HA2 -0.299 3.663 3.960 0.004 0.000 0.216 98 G HA3 -0.299 3.663 3.960 0.004 0.000 0.216 98 G C 1.597 176.590 174.900 0.155 0.000 1.186 98 G CA 0.800 46.006 45.100 0.176 0.000 0.779 98 G HN 0.291 nan 8.290 nan 0.000 0.543 99 R N 0.526 121.117 120.500 0.151 0.000 2.091 99 R HA -0.060 4.282 4.340 0.004 0.000 0.238 99 R C 2.867 179.223 176.300 0.094 0.000 1.136 99 R CA 1.659 57.848 56.100 0.149 0.000 0.959 99 R CB -0.396 30.017 30.300 0.189 0.000 0.856 99 R HN 0.317 nan 8.270 nan 0.000 0.437 100 A N 0.762 123.614 122.820 0.054 0.000 1.877 100 A HA -0.155 4.167 4.320 0.004 0.000 0.216 100 A C 2.181 179.811 177.584 0.077 0.000 1.186 100 A CA 1.449 53.342 52.037 -0.240 0.000 0.620 100 A CB -0.475 18.327 19.000 -0.329 0.000 0.822 100 A HN 0.344 nan 8.150 nan 0.000 0.443 101 R N -0.576 120.161 120.500 0.394 0.000 2.091 101 R HA -0.206 4.137 4.340 0.004 0.000 0.238 101 R C 2.269 178.579 176.300 0.016 0.000 1.136 101 R CA 1.770 58.030 56.100 0.266 0.000 0.959 101 R CB -0.396 30.059 30.300 0.258 0.000 0.856 101 R HN 0.716 nan 8.270 nan 0.000 0.437 102 N N -0.006 118.711 118.700 0.028 0.000 2.084 102 N HA -0.237 4.505 4.740 0.004 0.000 0.190 102 N C 1.642 177.095 175.510 -0.095 0.000 1.030 102 N CA 1.468 54.510 53.050 -0.013 0.000 0.849 102 N CB -0.327 38.181 38.487 0.034 0.000 1.012 102 N HN 0.256 nan 8.380 nan 0.000 0.423 103 Y N -0.180 119.946 120.300 -0.290 0.000 2.097 103 Y HA -0.157 4.396 4.550 0.004 0.000 0.282 103 Y C 1.677 177.272 175.900 -0.508 0.000 1.152 103 Y CA 1.902 59.745 58.100 -0.427 0.000 1.136 103 Y CB -0.641 37.409 38.460 -0.683 0.000 0.975 103 Y HN 0.053 nan 8.280 nan 0.000 0.498 104 F N 0.753 120.427 119.950 -0.461 0.000 2.134 104 F HA -0.134 4.395 4.527 0.004 0.000 0.299 104 F C 2.270 177.581 175.800 -0.815 0.000 1.097 104 F CA 1.717 59.248 58.000 -0.782 0.000 1.264 104 F CB -0.711 37.568 39.000 -1.203 0.000 1.001 104 F HN -0.033 nan 8.300 nan 0.000 0.479 105 K N -0.035 120.065 120.400 -0.500 0.000 2.152 105 K HA -0.201 4.121 4.320 0.004 0.000 0.206 105 K C 2.012 178.515 176.600 -0.162 0.000 1.048 105 K CA 1.439 57.596 56.287 -0.217 0.000 0.933 105 K CB -0.298 32.161 32.500 -0.068 0.000 0.721 105 K HN 0.429 nan 8.250 nan 0.000 0.447 106 Q N 0.233 119.895 119.800 -0.229 0.000 2.049 106 Q HA -0.104 4.238 4.340 0.004 0.000 0.198 106 Q C 2.397 178.262 176.000 -0.226 0.000 0.971 106 Q CA 1.775 57.456 55.803 -0.204 0.000 0.833 106 Q CB -0.139 28.470 28.738 -0.215 0.000 0.896 106 Q HN 0.344 nan 8.270 nan 0.000 0.434 107 V N -2.294 117.400 119.914 -0.367 0.000 2.878 107 V HA -0.000 4.122 4.120 0.004 0.000 0.250 107 V C 1.797 177.828 176.094 -0.106 0.000 1.075 107 V CA 0.930 63.055 62.300 -0.292 0.000 1.096 107 V CB -0.352 31.168 31.823 -0.505 0.000 0.724 107 V HN 0.190 nan 8.190 nan 0.000 0.467 108 L N 0.973 122.157 121.223 -0.065 0.000 2.513 108 L HA 0.598 4.941 4.340 0.004 0.000 0.222 108 L C 1.420 178.327 176.870 0.061 0.000 1.096 108 L CA 0.670 55.544 54.840 0.057 0.000 0.857 108 L CB -0.392 41.770 42.059 0.172 0.000 1.026 108 L HN 0.684 nan 8.230 nan 0.000 0.469 109 G N 0.329 109.135 108.800 0.011 0.000 2.660 109 G HA2 -0.285 3.678 3.960 0.004 0.000 0.215 109 G HA3 -0.285 3.678 3.960 0.004 0.000 0.215 109 G C 0.559 175.500 174.900 0.068 0.000 1.345 109 G CA -0.132 44.983 45.100 0.024 0.000 0.877 109 G HN 0.065 nan 8.290 nan 0.000 0.549 110 V N -2.363 117.580 119.914 0.048 0.000 2.568 110 V HA -0.082 4.040 4.120 0.004 0.000 0.253 110 V C 1.712 177.844 176.094 0.063 0.000 1.072 110 V CA 2.563 64.894 62.300 0.051 0.000 1.084 110 V CB -0.411 31.427 31.823 0.026 0.000 0.676 110 V HN 0.648 nan 8.190 nan 0.000 0.469 111 N N 0.201 118.941 118.700 0.066 0.000 2.251 111 N HA 0.189 4.931 4.740 0.004 0.000 0.217 111 N C 0.148 175.698 175.510 0.067 0.000 1.124 111 N CA -0.257 52.819 53.050 0.043 0.000 0.843 111 N CB 0.111 38.611 38.487 0.022 0.000 1.024 111 N HN 0.610 nan 8.380 nan 0.000 0.501 112 F N 3.446 123.378 119.950 -0.031 0.000 2.580 112 F HA -0.072 4.458 4.527 0.005 0.000 0.398 112 F C 0.462 176.217 175.800 -0.074 0.000 1.023 112 F CA -0.496 57.477 58.000 -0.045 0.000 1.188 112 F CB 0.292 39.268 39.000 -0.041 0.000 1.005 112 F HN -0.054 nan 8.300 nan 0.000 0.546 113 S N 7.104 122.453 115.700 -0.585 0.000 2.293 113 S HA 0.348 4.820 4.470 0.004 0.000 0.154 113 S C -2.003 172.263 174.600 -0.557 0.000 1.602 113 S CA -0.900 56.977 58.200 -0.537 0.000 1.260 113 S CB 1.116 64.179 63.200 -0.228 0.000 1.270 113 S HN 0.515 nan 8.310 nan 0.000 0.416 114 P HA -0.078 nan 4.420 nan 0.000 0.225 114 P C 1.403 178.649 177.300 -0.090 0.000 1.148 114 P CA 0.611 63.439 63.100 -0.454 0.000 0.779 114 P CB 0.133 31.307 31.700 -0.876 0.000 0.780 115 K N 0.588 120.880 120.400 -0.180 0.000 2.152 115 K HA -0.113 4.209 4.320 0.004 0.000 0.206 115 K C 2.091 178.658 176.600 -0.054 0.000 1.048 115 K CA 2.077 58.314 56.287 -0.083 0.000 0.933 115 K CB -1.767 30.670 32.500 -0.104 0.000 0.721 115 K HN 0.523 nan 8.250 nan 0.000 0.447 116 T N -2.745 111.761 114.554 -0.081 0.000 3.100 116 T HA 0.132 4.484 4.350 0.004 0.000 0.253 116 T C 0.754 175.376 174.700 -0.129 0.000 1.118 116 T CA 0.702 62.750 62.100 -0.087 0.000 1.058 116 T CB -0.367 68.451 68.868 -0.083 0.000 0.953 116 T HN 0.478 nan 8.240 nan 0.000 0.515 117 K N 0.634 120.949 120.400 -0.141 0.000 3.274 117 K HA -0.245 4.077 4.320 0.004 0.000 0.300 117 K C 0.983 177.292 176.600 -0.486 0.000 1.230 117 K CA 1.011 57.036 56.287 -0.436 0.000 0.884 117 K CB -1.986 30.227 32.500 -0.479 0.000 1.242 117 K HN 0.674 nan 8.250 nan 0.000 0.467 118 E N 0.413 120.474 120.200 -0.232 0.000 2.130 118 E HA -0.293 4.059 4.350 0.004 0.000 0.196 118 E C 1.800 178.291 176.600 -0.182 0.000 0.998 118 E CA 1.859 58.169 56.400 -0.150 0.000 0.806 118 E CB -0.155 29.518 29.700 -0.045 0.000 0.738 118 E HN 0.651 nan 8.360 nan 0.000 0.459 119 Y N -0.638 119.546 120.300 -0.193 0.000 2.151 119 Y HA -0.144 4.408 4.550 0.003 0.000 0.284 119 Y C 2.174 177.859 175.900 -0.359 0.000 1.166 119 Y CA 1.042 58.905 58.100 -0.395 0.000 1.163 119 Y CB -1.021 36.865 38.460 -0.957 0.000 0.974 119 Y HN 0.051 nan 8.280 nan 0.000 0.511 120 A N 0.886 123.028 122.820 -1.130 0.000 1.933 120 A HA -0.176 4.146 4.320 0.004 0.000 0.218 120 A C 2.379 179.933 177.584 -0.049 0.000 1.175 120 A CA 2.242 53.911 52.037 -0.613 0.000 0.628 120 A CB -1.178 17.465 19.000 -0.595 0.000 0.814 120 A HN 0.678 nan 8.150 nan 0.000 0.444 121 S N -0.316 115.308 115.700 -0.126 0.000 2.535 121 S HA 0.149 4.621 4.470 0.004 0.000 0.214 121 S C 0.929 175.561 174.600 0.054 0.000 0.980 121 S CA 0.396 58.586 58.200 -0.016 0.000 0.907 121 S CB -0.681 62.484 63.200 -0.059 0.000 0.790 121 S HN 0.763 nan 8.310 nan 0.000 0.510 122 S N 1.146 116.889 115.700 0.071 0.000 2.585 122 S HA 0.378 4.851 4.470 0.004 0.000 0.273 122 S C 1.017 175.734 174.600 0.194 0.000 1.339 122 S CA -0.634 57.642 58.200 0.128 0.000 1.028 122 S CB 0.519 63.810 63.200 0.151 0.000 0.906 122 S HN 0.343 nan 8.310 nan 0.000 0.528 123 I N 1.361 122.034 120.570 0.171 0.000 2.335 123 I HA -0.189 3.983 4.170 0.004 0.000 0.251 123 I C 2.056 178.325 176.117 0.252 0.000 1.129 123 I CA 1.571 62.982 61.300 0.184 0.000 1.402 123 I CB -0.431 37.650 38.000 0.136 0.000 1.069 123 I HN 0.863 nan 8.210 nan 0.000 0.424 124 C N 1.123 120.604 119.300 0.302 0.000 2.425 124 C HA -0.068 4.395 4.460 0.004 0.000 0.277 124 C C 2.830 178.206 174.990 0.643 0.000 1.280 124 C CA 0.753 60.036 59.018 0.441 0.000 1.744 124 C CB -2.189 25.812 27.740 0.436 0.000 1.989 124 C HN 0.727 nan 8.230 nan 0.000 0.491 125 G N 0.308 109.494 108.800 0.642 0.000 2.421 125 G HA2 -0.241 3.721 3.960 0.004 0.000 0.216 125 G HA3 -0.241 3.721 3.960 0.004 0.000 0.216 125 G C 1.894 177.208 174.900 0.691 0.000 1.171 125 G CA 1.121 46.695 45.100 0.789 0.000 0.775 125 G HN 0.456 nan 8.290 nan 0.000 0.543 126 R N -0.012 120.751 120.500 0.439 0.000 2.083 126 R HA -0.084 4.259 4.340 0.004 0.000 0.237 126 R C 2.780 179.207 176.300 0.212 0.000 1.137 126 R CA 2.418 58.687 56.100 0.282 0.000 0.951 126 R CB -1.141 29.279 30.300 0.200 0.000 0.851 126 R HN 0.658 nan 8.270 nan 0.000 0.434 127 Q N -1.559 118.375 119.800 0.224 0.000 2.096 127 Q HA -0.185 4.157 4.340 0.004 0.000 0.204 127 Q C 2.015 178.035 176.000 0.035 0.000 0.982 127 Q CA 2.498 58.393 55.803 0.152 0.000 0.850 127 Q CB -0.377 28.498 28.738 0.228 0.000 0.901 127 Q HN 0.721 nan 8.270 nan 0.000 0.422 128 Y N 1.007 121.222 120.300 -0.141 0.000 2.200 128 Y HA -0.207 4.346 4.550 0.004 0.000 0.290 128 Y C 2.139 177.943 175.900 -0.160 0.000 1.137 128 Y CA 1.474 59.281 58.100 -0.488 0.000 1.163 128 Y CB 0.042 38.007 38.460 -0.826 0.000 0.988 128 Y HN -0.106 nan 8.280 nan 0.000 0.518 129 K N 0.370 120.790 120.400 0.032 0.000 2.063 129 K HA -0.259 4.063 4.320 0.004 0.000 0.208 129 K C 1.963 178.459 176.600 -0.173 0.000 1.048 129 K CA 2.116 58.349 56.287 -0.090 0.000 0.928 129 K CB -0.210 32.277 32.500 -0.022 0.000 0.713 129 K HN 0.541 nan 8.250 nan 0.000 0.442 130 Q N 0.002 119.734 119.800 -0.113 0.000 2.167 130 Q HA -0.081 4.262 4.340 0.004 0.000 0.202 130 Q C 2.207 178.111 176.000 -0.160 0.000 0.970 130 Q CA 1.096 56.834 55.803 -0.108 0.000 0.855 130 Q CB -0.037 28.673 28.738 -0.046 0.000 0.911 130 Q HN 0.355 nan 8.270 nan 0.000 0.438 131 I N 0.546 120.970 120.570 -0.243 0.000 2.226 131 I HA -0.307 3.865 4.170 0.004 0.000 0.245 131 I C 2.099 178.037 176.117 -0.298 0.000 1.100 131 I CA 1.132 62.267 61.300 -0.274 0.000 1.374 131 I CB -0.210 37.565 38.000 -0.375 0.000 1.057 131 I HN 0.211 nan 8.210 nan 0.000 0.413 132 L N 0.039 121.016 121.223 -0.410 0.000 2.056 132 L HA -0.204 4.138 4.340 0.004 0.000 0.207 132 L C 2.161 178.913 176.870 -0.197 0.000 1.078 132 L CA 1.149 55.796 54.840 -0.321 0.000 0.749 132 L CB -0.757 41.080 42.059 -0.371 0.000 0.901 132 L HN 0.247 nan 8.230 nan 0.000 0.433 133 D N -0.497 119.797 120.400 -0.177 0.000 2.123 133 D HA -0.191 4.451 4.640 0.004 0.000 0.196 133 D C 2.371 178.609 176.300 -0.103 0.000 0.992 133 D CA 1.447 55.371 54.000 -0.127 0.000 0.833 133 D CB -0.114 40.620 40.800 -0.110 0.000 0.954 133 D HN 0.066 nan 8.370 nan 0.000 0.455 134 S N -0.142 115.495 115.700 -0.104 0.000 2.382 134 S HA -0.145 4.328 4.470 0.004 0.000 0.228 134 S C 1.704 176.258 174.600 -0.076 0.000 1.027 134 S CA 0.909 59.060 58.200 -0.081 0.000 0.991 134 S CB -0.023 63.131 63.200 -0.077 0.000 0.823 134 S HN 0.177 nan 8.310 nan 0.000 0.469 135 E N 1.009 121.154 120.200 -0.092 0.000 2.110 135 E HA -0.128 4.225 4.350 0.004 0.000 0.193 135 E C 1.955 178.518 176.600 -0.063 0.000 0.988 135 E CA 1.413 57.768 56.400 -0.075 0.000 0.804 135 E CB -0.332 29.315 29.700 -0.087 0.000 0.745 135 E HN 0.834 nan 8.360 nan 0.000 0.458 136 I N -2.508 118.019 120.570 -0.072 0.000 3.684 136 I HA 0.119 4.291 4.170 0.004 0.000 0.304 136 I C 1.279 177.362 176.117 -0.058 0.000 1.278 136 I CA 0.368 61.630 61.300 -0.063 0.000 1.272 136 I CB 0.418 38.375 38.000 -0.071 0.000 1.029 136 I HN -0.197 nan 8.210 nan 0.000 0.458 137 S N 0.181 115.848 115.700 -0.056 0.000 2.631 137 S HA 0.197 4.669 4.470 0.004 0.000 0.246 137 S C 0.365 174.940 174.600 -0.041 0.000 1.068 137 S CA -0.338 57.832 58.200 -0.050 0.000 0.995 137 S CB 0.523 63.691 63.200 -0.054 0.000 0.944 137 S HN 0.735 nan 8.310 nan 0.000 0.529 138 E N 0.000 120.176 120.200 -0.040 0.000 2.725 138 E HA 0.000 4.352 4.350 0.004 0.000 0.291 138 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 138 E CB 0.000 29.681 29.700 -0.031 0.000 0.812 138 E HN 0.000 nan 8.360 nan 0.000 0.440