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 1x94_1_B DATA FIRST_RESID 1 DATA SEQUENCE MYQDLIRSEL TEAADVLQKF LSDDHNIAQI EAAAKLIADS FKQGGKVLSC DATA SEQUENCE GNGGSHCDAM HFAEELTGRY RENRPGYPGI AIXXXXXXXX XXXXXXXDYV DATA SEQUENCE FSRYVEAVGA KGDVLFGLST SGNSGNILKA IEAAKAKGMK TIALTGKDGG DATA SEQUENCE KMAGLADVEI RVPHFGYADR IQEVHIKIIH IIIQLIEKEM A 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.962 176.300 -0.564 0.000 1.140 1 M CA 0.000 54.994 55.300 -0.510 0.000 0.988 1 M CB 0.000 32.475 32.600 -0.208 0.000 1.302 2 Y N 0.141 120.441 120.300 -0.001 0.000 2.666 2 Y HA 0.286 4.837 4.550 0.001 0.000 0.264 2 Y C 1.521 177.421 175.900 -0.000 0.000 1.054 2 Y CA -0.487 57.612 58.100 -0.001 0.000 1.121 2 Y CB 0.229 38.688 38.460 -0.002 0.000 1.190 2 Y HN 0.545 nan 8.280 nan 0.000 0.587 3 Q N 0.665 120.515 119.800 0.083 0.000 2.029 3 Q HA -0.220 4.121 4.340 0.002 0.000 0.209 3 Q C 0.920 176.958 176.000 0.063 0.000 0.999 3 Q CA 2.310 58.146 55.803 0.055 0.000 0.857 3 Q CB -0.042 28.709 28.738 0.022 0.000 0.926 3 Q HN 0.538 nan 8.270 nan 0.000 0.415 4 D N 0.496 120.933 120.400 0.061 0.000 2.104 4 D HA -0.131 4.510 4.640 0.002 0.000 0.194 4 D C 2.219 178.550 176.300 0.052 0.000 0.994 4 D CA 0.878 54.908 54.000 0.050 0.000 0.830 4 D CB -0.361 40.466 40.800 0.045 0.000 0.959 4 D HN 0.207 nan 8.370 nan 0.000 0.452 5 L N 0.434 121.699 121.223 0.071 0.000 2.017 5 L HA -0.144 4.197 4.340 0.002 0.000 0.208 5 L C 2.637 179.530 176.870 0.039 0.000 1.073 5 L CA 0.804 55.670 54.840 0.044 0.000 0.745 5 L CB -0.363 41.712 42.059 0.026 0.000 0.894 5 L HN -0.005 nan 8.230 nan 0.000 0.432 6 I N -0.470 120.138 120.570 0.064 0.000 2.226 6 I HA -0.306 3.865 4.170 0.002 0.000 0.245 6 I C 2.853 178.990 176.117 0.034 0.000 1.100 6 I CA 1.261 62.591 61.300 0.050 0.000 1.374 6 I CB -0.296 37.746 38.000 0.070 0.000 1.057 6 I HN 0.228 nan 8.210 nan 0.000 0.413 7 R N 0.653 121.174 120.500 0.035 0.000 2.096 7 R HA -0.137 4.204 4.340 0.002 0.000 0.235 7 R C 2.364 178.677 176.300 0.022 0.000 1.127 7 R CA 1.653 57.768 56.100 0.026 0.000 0.968 7 R CB -0.071 30.244 30.300 0.025 0.000 0.861 7 R HN 0.199 nan 8.270 nan 0.000 0.440 8 S N 0.824 116.538 115.700 0.024 0.000 2.370 8 S HA -0.124 4.347 4.470 0.002 0.000 0.226 8 S C 1.523 176.134 174.600 0.019 0.000 1.033 8 S CA 1.262 59.475 58.200 0.022 0.000 1.011 8 S CB -0.159 63.054 63.200 0.023 0.000 0.852 8 S HN 0.387 nan 8.310 nan 0.000 0.457 9 E N 0.894 121.104 120.200 0.016 0.000 2.077 9 E HA -0.075 4.276 4.350 0.002 0.000 0.193 9 E C 2.046 178.647 176.600 0.002 0.000 0.989 9 E CA 0.685 57.091 56.400 0.010 0.000 0.800 9 E CB -0.398 29.306 29.700 0.007 0.000 0.746 9 E HN 0.303 nan 8.360 nan 0.000 0.452 10 L N 1.028 122.254 121.223 0.005 0.000 2.046 10 L HA -0.134 4.208 4.340 0.002 0.000 0.208 10 L C 2.637 179.508 176.870 0.002 0.000 1.077 10 L CA 2.154 56.994 54.840 0.001 0.000 0.747 10 L CB -1.701 40.362 42.059 0.007 0.000 0.896 10 L HN 0.250 nan 8.230 nan 0.000 0.432 11 T N -3.500 111.059 114.554 0.010 0.000 2.867 11 T HA -0.208 4.143 4.350 0.002 0.000 0.268 11 T C 1.716 176.424 174.700 0.013 0.000 1.057 11 T CA 1.161 63.269 62.100 0.013 0.000 1.136 11 T CB -0.325 68.554 68.868 0.018 0.000 0.874 11 T HN 0.418 nan 8.240 nan 0.000 0.466 12 E N 1.758 121.966 120.200 0.013 0.000 2.077 12 E HA -0.111 4.240 4.350 0.002 0.000 0.193 12 E C 2.447 179.037 176.600 -0.016 0.000 0.989 12 E CA 1.037 57.447 56.400 0.017 0.000 0.800 12 E CB -0.496 29.222 29.700 0.030 0.000 0.746 12 E HN 0.617 nan 8.360 nan 0.000 0.452 13 A N 1.190 123.986 122.820 -0.040 0.000 1.940 13 A HA -0.122 4.199 4.320 0.002 0.000 0.219 13 A C 2.390 179.951 177.584 -0.039 0.000 1.176 13 A CA 1.848 53.842 52.037 -0.071 0.000 0.631 13 A CB -0.754 18.208 19.000 -0.063 0.000 0.814 13 A HN 0.441 nan 8.150 nan 0.000 0.446 14 A N -0.004 122.809 122.820 -0.011 0.000 1.898 14 A HA -0.169 4.152 4.320 0.002 0.000 0.216 14 A C 1.840 179.436 177.584 0.021 0.000 1.181 14 A CA 2.113 54.154 52.037 0.007 0.000 0.620 14 A CB -0.686 18.322 19.000 0.013 0.000 0.819 14 A HN 0.583 nan 8.150 nan 0.000 0.442 15 D N -0.522 119.893 120.400 0.025 0.000 2.097 15 D HA -0.128 4.513 4.640 0.002 0.000 0.195 15 D C 1.783 178.116 176.300 0.055 0.000 0.989 15 D CA 1.667 55.693 54.000 0.044 0.000 0.827 15 D CB -0.125 40.706 40.800 0.052 0.000 0.966 15 D HN 0.125 nan 8.370 nan 0.000 0.456 16 V N 0.515 120.450 119.914 0.034 0.000 2.287 16 V HA -0.215 3.906 4.120 0.002 0.000 0.248 16 V C 2.549 178.678 176.094 0.057 0.000 1.053 16 V CA 1.678 63.997 62.300 0.032 0.000 1.027 16 V CB -0.747 31.024 31.823 -0.086 0.000 0.646 16 V HN 0.335 nan 8.190 nan 0.000 0.447 17 L N -0.106 121.134 121.223 0.029 0.000 2.079 17 L HA -0.171 4.170 4.340 0.002 0.000 0.210 17 L C 2.423 179.378 176.870 0.142 0.000 1.081 17 L CA 1.919 56.804 54.840 0.075 0.000 0.752 17 L CB -0.888 41.190 42.059 0.033 0.000 0.896 17 L HN 0.252 nan 8.230 nan 0.000 0.433 18 Q N 0.335 120.192 119.800 0.094 0.000 2.020 18 Q HA -0.219 4.122 4.340 0.002 0.000 0.202 18 Q C 2.284 178.340 176.000 0.093 0.000 0.982 18 Q CA 1.964 57.817 55.803 0.082 0.000 0.838 18 Q CB -0.307 28.466 28.738 0.058 0.000 0.899 18 Q HN 0.599 nan 8.270 nan 0.000 0.423 19 K N -0.421 120.044 120.400 0.108 0.000 2.152 19 K HA -0.151 4.170 4.320 0.002 0.000 0.206 19 K C 1.976 178.655 176.600 0.132 0.000 1.048 19 K CA 1.066 57.419 56.287 0.110 0.000 0.933 19 K CB -0.267 32.310 32.500 0.128 0.000 0.721 19 K HN 0.084 nan 8.250 nan 0.000 0.447 20 F N 2.135 122.098 119.950 0.022 0.000 2.098 20 F HA -0.133 4.394 4.527 0.001 0.000 0.294 20 F C 1.752 177.563 175.800 0.018 0.000 1.107 20 F CA 1.093 59.103 58.000 0.017 0.000 1.234 20 F CB -0.229 38.769 39.000 -0.003 0.000 1.002 20 F HN -0.091 nan 8.300 nan 0.000 0.472 21 L N -0.090 121.119 121.223 -0.024 0.000 2.313 21 L HA 0.103 4.444 4.340 0.002 0.000 0.214 21 L C 2.156 178.967 176.870 -0.099 0.000 1.119 21 L CA 1.672 56.444 54.840 -0.112 0.000 0.809 21 L CB -2.019 40.063 42.059 0.039 0.000 0.933 21 L HN 0.182 nan 8.230 nan 0.000 0.449 22 S N -1.502 114.169 115.700 -0.048 0.000 2.428 22 S HA -0.097 4.375 4.470 0.002 0.000 0.230 22 S C 0.960 175.530 174.600 -0.050 0.000 1.014 22 S CA 0.440 58.622 58.200 -0.030 0.000 0.957 22 S CB -0.813 62.388 63.200 0.002 0.000 0.784 22 S HN 0.579 nan 8.310 nan 0.000 0.499 23 D N 1.755 122.102 120.400 -0.088 0.000 2.316 23 D HA 0.246 4.887 4.640 0.002 0.000 0.245 23 D C -0.163 176.074 176.300 -0.106 0.000 1.171 23 D CA -0.295 53.661 54.000 -0.073 0.000 0.856 23 D CB 1.201 41.967 40.800 -0.057 0.000 1.090 23 D HN 0.056 nan 8.370 nan 0.000 0.476 24 D N 1.536 121.907 120.400 -0.047 0.000 2.218 24 D HA -0.171 4.470 4.640 0.002 0.000 0.204 24 D C 1.463 177.745 176.300 -0.030 0.000 0.976 24 D CA 1.023 54.997 54.000 -0.044 0.000 0.853 24 D CB -0.006 40.788 40.800 -0.011 0.000 0.939 24 D HN 0.570 nan 8.370 nan 0.000 0.481 25 H N 1.122 120.137 119.070 -0.092 0.000 2.290 25 H HA -0.085 4.472 4.556 0.002 0.000 0.298 25 H C 1.358 176.624 175.328 -0.103 0.000 1.087 25 H CA 2.057 58.060 56.048 -0.074 0.000 1.291 25 H CB -0.330 29.401 29.762 -0.050 0.000 1.369 25 H HN 0.150 nan 8.280 nan 0.000 0.492 26 N N -0.107 118.442 118.700 -0.252 0.000 2.149 26 N HA -0.136 4.606 4.740 0.002 0.000 0.188 26 N C 1.665 176.981 175.510 -0.324 0.000 1.019 26 N CA 1.303 54.126 53.050 -0.378 0.000 0.857 26 N CB 0.032 38.050 38.487 -0.782 0.000 0.997 26 N HN 0.280 nan 8.380 nan 0.000 0.426 27 I N 1.118 121.515 120.570 -0.289 0.000 2.286 27 I HA -0.160 4.011 4.170 0.002 0.000 0.248 27 I C 2.355 178.404 176.117 -0.114 0.000 1.115 27 I CA 0.840 62.038 61.300 -0.170 0.000 1.392 27 I CB -1.515 36.409 38.000 -0.128 0.000 1.065 27 I HN 0.154 nan 8.210 nan 0.000 0.418 28 A N 0.083 122.820 122.820 -0.138 0.000 1.897 28 A HA -0.149 4.173 4.320 0.002 0.000 0.215 28 A C 2.204 179.709 177.584 -0.133 0.000 1.181 28 A CA 0.879 52.851 52.037 -0.109 0.000 0.620 28 A CB -0.367 18.581 19.000 -0.086 0.000 0.821 28 A HN 0.321 nan 8.150 nan 0.000 0.443 29 Q N -0.014 119.647 119.800 -0.232 0.000 2.084 29 Q HA -0.100 4.241 4.340 0.002 0.000 0.202 29 Q C 2.072 178.030 176.000 -0.071 0.000 0.978 29 Q CA 1.310 57.002 55.803 -0.185 0.000 0.844 29 Q CB -0.520 28.065 28.738 -0.255 0.000 0.898 29 Q HN 0.769 nan 8.270 nan 0.000 0.426 30 I N 0.737 121.282 120.570 -0.042 0.000 2.264 30 I HA -0.281 3.890 4.170 0.002 0.000 0.248 30 I C 2.473 178.599 176.117 0.014 0.000 1.111 30 I CA 1.348 62.661 61.300 0.022 0.000 1.382 30 I CB -0.233 37.800 38.000 0.055 0.000 1.060 30 I HN 0.326 nan 8.210 nan 0.000 0.418 31 E N 1.215 121.409 120.200 -0.009 0.000 2.072 31 E HA -0.193 4.158 4.350 0.002 0.000 0.190 31 E C 2.287 178.884 176.600 -0.004 0.000 0.982 31 E CA 1.094 57.492 56.400 -0.003 0.000 0.803 31 E CB 0.017 29.711 29.700 -0.010 0.000 0.755 31 E HN 0.451 nan 8.360 nan 0.000 0.453 32 A N 1.505 124.315 122.820 -0.017 0.000 1.877 32 A HA -0.120 4.201 4.320 0.002 0.000 0.216 32 A C 2.450 180.033 177.584 -0.002 0.000 1.186 32 A CA 1.916 53.945 52.037 -0.013 0.000 0.620 32 A CB -0.912 18.075 19.000 -0.023 0.000 0.822 32 A HN 0.420 nan 8.150 nan 0.000 0.443 33 A N -0.244 122.583 122.820 0.012 0.000 1.940 33 A HA 0.119 4.440 4.320 0.002 0.000 0.219 33 A C 2.455 180.059 177.584 0.032 0.000 1.176 33 A CA 2.202 54.266 52.037 0.046 0.000 0.631 33 A CB -0.929 18.130 19.000 0.098 0.000 0.814 33 A HN 1.113 nan 8.150 nan 0.000 0.446 34 A N -0.766 122.068 122.820 0.023 0.000 2.014 34 A HA -0.034 4.287 4.320 0.002 0.000 0.218 34 A C 2.018 179.586 177.584 -0.028 0.000 1.163 34 A CA 2.064 54.103 52.037 0.004 0.000 0.652 34 A CB -0.278 18.737 19.000 0.025 0.000 0.808 34 A HN 0.408 nan 8.150 nan 0.000 0.449 35 K N 0.123 120.511 120.400 -0.019 0.000 2.155 35 K HA 0.117 4.438 4.320 0.002 0.000 0.203 35 K C 1.650 178.220 176.600 -0.050 0.000 1.052 35 K CA 0.944 57.215 56.287 -0.026 0.000 0.948 35 K CB -0.496 31.997 32.500 -0.013 0.000 0.728 35 K HN 0.466 nan 8.250 nan 0.000 0.448 36 L N 0.109 121.301 121.223 -0.052 0.000 1.976 36 L HA -0.139 4.202 4.340 0.002 0.000 0.209 36 L C 2.291 179.070 176.870 -0.151 0.000 1.071 36 L CA 1.481 56.279 54.840 -0.070 0.000 0.746 36 L CB -0.434 41.602 42.059 -0.040 0.000 0.890 36 L HN 0.130 nan 8.230 nan 0.000 0.432 37 I N -0.157 120.281 120.570 -0.219 0.000 2.264 37 I HA -0.324 3.847 4.170 0.002 0.000 0.248 37 I C 2.778 178.537 176.117 -0.596 0.000 1.111 37 I CA 1.164 62.164 61.300 -0.500 0.000 1.382 37 I CB -0.504 37.178 38.000 -0.530 0.000 1.060 37 I HN 0.254 nan 8.210 nan 0.000 0.418 38 A N 0.782 123.430 122.820 -0.288 0.000 1.858 38 A HA -0.242 4.079 4.320 0.002 0.000 0.216 38 A C 2.015 179.558 177.584 -0.069 0.000 1.190 38 A CA 2.103 54.062 52.037 -0.130 0.000 0.617 38 A CB -0.680 18.292 19.000 -0.047 0.000 0.827 38 A HN 0.343 nan 8.150 nan 0.000 0.443 39 D N -0.372 119.986 120.400 -0.071 0.000 2.116 39 D HA -0.153 4.488 4.640 0.002 0.000 0.193 39 D C 2.278 178.560 176.300 -0.029 0.000 0.998 39 D CA 1.745 55.725 54.000 -0.033 0.000 0.836 39 D CB -0.588 40.193 40.800 -0.032 0.000 0.951 39 D HN 0.425 nan 8.370 nan 0.000 0.449 40 S N -0.345 115.301 115.700 -0.091 0.000 2.359 40 S HA -0.181 4.290 4.470 0.002 0.000 0.224 40 S C 1.949 176.584 174.600 0.058 0.000 1.035 40 S CA 0.869 59.030 58.200 -0.065 0.000 1.018 40 S CB -0.359 62.743 63.200 -0.163 0.000 0.876 40 S HN 0.051 nan 8.310 nan 0.000 0.448 41 F N 1.763 121.667 119.950 -0.076 0.000 2.134 41 F HA 0.066 4.594 4.527 0.002 0.000 0.299 41 F C 2.318 178.085 175.800 -0.055 0.000 1.097 41 F CA 1.029 58.975 58.000 -0.091 0.000 1.264 41 F CB -0.926 37.972 39.000 -0.170 0.000 1.001 41 F HN 0.267 nan 8.300 nan 0.000 0.479 42 K N -0.096 120.399 120.400 0.158 0.000 2.360 42 K HA -0.197 4.125 4.320 0.002 0.000 0.201 42 K C 1.329 177.965 176.600 0.059 0.000 1.046 42 K CA 1.305 57.642 56.287 0.083 0.000 0.945 42 K CB -0.253 32.281 32.500 0.055 0.000 0.750 42 K HN 0.379 nan 8.250 nan 0.000 0.464 43 Q N -1.108 118.729 119.800 0.062 0.000 2.188 43 Q HA 0.234 4.575 4.340 0.002 0.000 0.212 43 Q C 0.779 176.808 176.000 0.049 0.000 0.846 43 Q CA 0.330 56.158 55.803 0.042 0.000 0.989 43 Q CB 0.785 29.540 28.738 0.028 0.000 1.114 43 Q HN 0.157 nan 8.270 nan 0.000 0.488 44 G N -0.683 108.158 108.800 0.068 0.000 2.267 44 G HA2 -0.322 3.639 3.960 0.002 0.000 0.257 44 G HA3 -0.322 3.639 3.960 0.002 0.000 0.257 44 G C 0.622 175.576 174.900 0.089 0.000 0.998 44 G CA -0.129 45.006 45.100 0.058 0.000 0.620 44 G HN 0.924 nan 8.290 nan 0.000 0.529 45 G N 0.136 109.002 108.800 0.110 0.000 2.744 45 G HA2 0.489 4.450 3.960 0.002 0.000 0.257 45 G HA3 0.489 4.450 3.960 0.002 0.000 0.257 45 G C 0.256 175.286 174.900 0.216 0.000 1.244 45 G CA 0.777 45.946 45.100 0.115 0.000 0.916 45 G HN 1.232 nan 8.290 nan 0.000 0.564 46 K N -2.292 118.206 120.400 0.164 0.000 2.433 46 K HA 0.696 5.017 4.320 0.002 0.000 0.252 46 K C -1.540 175.132 176.600 0.120 0.000 1.015 46 K CA -1.032 55.394 56.287 0.231 0.000 0.860 46 K CB 2.208 34.806 32.500 0.163 0.000 1.359 46 K HN 0.219 nan 8.250 nan 0.000 0.452 47 V N 2.328 122.312 119.914 0.118 0.000 2.435 47 V HA 0.337 4.458 4.120 0.002 0.000 0.290 47 V C -0.498 175.629 176.094 0.054 0.000 1.030 47 V CA -0.849 61.459 62.300 0.013 0.000 0.881 47 V CB 1.095 32.843 31.823 -0.124 0.000 0.983 47 V HN 0.540 nan 8.190 nan 0.000 0.445 48 L N 4.916 126.192 121.223 0.089 0.000 2.287 48 L HA 0.623 4.964 4.340 0.002 0.000 0.287 48 L C 0.143 177.083 176.870 0.117 0.000 1.022 48 L CA -0.226 54.682 54.840 0.114 0.000 0.814 48 L CB 1.843 43.991 42.059 0.148 0.000 1.217 48 L HN 0.751 nan 8.230 nan 0.000 0.420 49 S N 1.835 117.588 115.700 0.088 0.000 2.473 49 S HA 0.723 5.194 4.470 0.002 0.000 0.307 49 S C -0.433 174.128 174.600 -0.064 0.000 1.094 49 S CA -0.783 57.498 58.200 0.135 0.000 1.070 49 S CB 1.563 64.917 63.200 0.256 0.000 1.019 49 S HN 0.757 nan 8.310 nan 0.000 0.480 50 C N 0.674 119.862 119.300 -0.188 0.000 2.609 50 C HA 1.006 5.467 4.460 0.002 0.000 0.313 50 C C 0.243 174.990 174.990 -0.405 0.000 1.175 50 C CA -0.336 58.331 59.018 -0.584 0.000 1.434 50 C CB 0.559 27.601 27.740 -1.164 0.000 2.005 50 C HN 1.212 nan 8.230 nan 0.000 0.471 51 G N 2.167 110.794 108.800 -0.288 0.000 2.617 51 G HA2 0.524 4.485 3.960 0.002 0.000 0.306 51 G HA3 0.524 4.485 3.960 0.002 0.000 0.306 51 G C -1.317 173.685 174.900 0.171 0.000 1.360 51 G CA -0.540 44.540 45.100 -0.033 0.000 0.983 51 G HN 0.956 nan 8.290 nan 0.000 0.496 52 N N 0.753 119.555 118.700 0.171 0.000 2.513 52 N HA 0.418 5.159 4.740 0.002 0.000 0.268 52 N C 1.064 176.674 175.510 0.167 0.000 1.180 52 N CA 0.809 53.987 53.050 0.214 0.000 0.948 52 N CB 0.732 39.296 38.487 0.129 0.000 1.083 52 N HN 0.789 nan 8.380 nan 0.000 0.455 53 G N 2.361 111.240 108.800 0.131 0.000 2.939 53 G HA2 0.125 4.086 3.960 0.002 0.000 0.321 53 G HA3 0.125 4.086 3.960 0.002 0.000 0.321 53 G C 1.101 176.099 174.900 0.163 0.000 0.238 53 G CA 0.555 45.715 45.100 0.101 0.000 1.216 53 G HN 1.276 nan 8.290 nan 0.000 0.236 54 G N 0.870 109.862 108.800 0.321 0.000 2.176 54 G HA2 -0.199 3.762 3.960 0.002 0.000 0.253 54 G HA3 -0.199 3.762 3.960 0.002 0.000 0.253 54 G C 1.126 176.095 174.900 0.116 0.000 0.979 54 G CA 1.008 46.226 45.100 0.198 0.000 0.641 54 G HN 1.850 nan 8.290 nan 0.000 0.530 55 S N -0.385 115.411 115.700 0.159 0.000 2.687 55 S HA 0.147 4.618 4.470 0.002 0.000 0.247 55 S C 1.796 176.435 174.600 0.065 0.000 1.050 55 S CA 0.887 59.129 58.200 0.069 0.000 1.063 55 S CB -0.161 63.074 63.200 0.058 0.000 1.039 55 S HN 0.817 nan 8.310 nan 0.000 0.580 56 H N -0.048 119.046 119.070 0.040 0.000 2.524 56 H HA 0.080 4.637 4.556 0.002 0.000 0.282 56 H C 1.789 177.143 175.328 0.044 0.000 1.016 56 H CA 1.196 57.269 56.048 0.042 0.000 1.270 56 H CB -1.097 28.717 29.762 0.087 0.000 1.394 56 H HN 0.439 nan 8.280 nan 0.000 0.568 57 C N 1.548 120.486 119.300 -0.603 0.000 2.453 57 C HA -0.089 4.372 4.460 0.002 0.000 0.277 57 C C 2.411 177.330 174.990 -0.118 0.000 1.262 57 C CA 0.894 59.658 59.018 -0.424 0.000 1.718 57 C CB -0.406 27.142 27.740 -0.321 0.000 2.031 57 C HN 0.530 nan 8.230 nan 0.000 0.480 58 D N 1.284 121.648 120.400 -0.060 0.000 2.097 58 D HA -0.075 4.566 4.640 0.002 0.000 0.195 58 D C 2.350 178.712 176.300 0.104 0.000 0.989 58 D CA 1.771 55.788 54.000 0.029 0.000 0.827 58 D CB -0.679 40.122 40.800 0.001 0.000 0.966 58 D HN 0.476 nan 8.370 nan 0.000 0.456 59 A N 0.904 123.773 122.820 0.080 0.000 1.940 59 A HA -0.193 4.129 4.320 0.002 0.000 0.219 59 A C 2.266 179.932 177.584 0.136 0.000 1.176 59 A CA 1.466 53.590 52.037 0.144 0.000 0.631 59 A CB -0.549 18.486 19.000 0.057 0.000 0.814 59 A HN 0.164 nan 8.150 nan 0.000 0.446 60 M N -2.233 117.412 119.600 0.075 0.000 2.254 60 M HA -0.111 4.370 4.480 0.002 0.000 0.265 60 M C 2.208 178.569 176.300 0.102 0.000 1.066 60 M CA 1.797 57.135 55.300 0.063 0.000 1.123 60 M CB -0.481 32.139 32.600 0.033 0.000 1.388 60 M HN 0.695 nan 8.290 nan 0.000 0.425 61 H N -0.023 119.071 119.070 0.040 0.000 2.372 61 H HA -0.120 4.437 4.556 0.002 0.000 0.301 61 H C 1.656 177.051 175.328 0.112 0.000 1.065 61 H CA 1.491 57.574 56.048 0.057 0.000 1.364 61 H CB -0.227 29.575 29.762 0.067 0.000 1.406 61 H HN 0.232 nan 8.280 nan 0.000 0.521 62 F N 1.168 121.087 119.950 -0.051 0.000 2.120 62 F HA -0.236 4.293 4.527 0.002 0.000 0.300 62 F C 2.369 178.073 175.800 -0.160 0.000 1.095 62 F CA 1.615 59.535 58.000 -0.133 0.000 1.249 62 F CB -1.022 37.896 39.000 -0.137 0.000 0.995 62 F HN 0.252 nan 8.300 nan 0.000 0.480 63 A N -0.106 122.595 122.820 -0.198 0.000 1.898 63 A HA -0.181 4.140 4.320 0.002 0.000 0.216 63 A C 2.135 179.562 177.584 -0.262 0.000 1.181 63 A CA 1.711 53.577 52.037 -0.286 0.000 0.620 63 A CB -0.844 18.078 19.000 -0.130 0.000 0.819 63 A HN 0.539 nan 8.150 nan 0.000 0.442 64 E N -0.747 119.319 120.200 -0.223 0.000 2.077 64 E HA -0.209 4.142 4.350 0.002 0.000 0.193 64 E C 2.039 178.482 176.600 -0.262 0.000 0.989 64 E CA 1.310 57.572 56.400 -0.229 0.000 0.800 64 E CB -0.106 29.495 29.700 -0.165 0.000 0.746 64 E HN 0.619 nan 8.360 nan 0.000 0.452 65 E N 0.689 120.677 120.200 -0.353 0.000 2.150 65 E HA -0.109 4.242 4.350 0.002 0.000 0.193 65 E C 1.843 178.371 176.600 -0.119 0.000 0.985 65 E CA 0.707 56.960 56.400 -0.246 0.000 0.814 65 E CB 0.007 29.579 29.700 -0.214 0.000 0.752 65 E HN 0.196 nan 8.360 nan 0.000 0.466 66 L N -0.544 120.580 121.223 -0.165 0.000 2.109 66 L HA -0.109 4.232 4.340 0.002 0.000 0.207 66 L C 2.239 179.139 176.870 0.050 0.000 1.086 66 L CA 1.440 56.273 54.840 -0.012 0.000 0.760 66 L CB -0.369 41.550 42.059 -0.233 0.000 0.910 66 L HN 0.129 nan 8.230 nan 0.000 0.437 67 T N -0.657 113.841 114.554 -0.094 0.000 2.904 67 T HA -0.059 4.292 4.350 0.002 0.000 0.267 67 T C 1.642 176.290 174.700 -0.087 0.000 1.059 67 T CA 1.182 63.225 62.100 -0.095 0.000 1.137 67 T CB -0.226 68.509 68.868 -0.222 0.000 0.879 67 T HN 0.510 nan 8.240 nan 0.000 0.467 68 G N 0.617 109.348 108.800 -0.114 0.000 2.920 68 G HA2 0.013 3.974 3.960 0.002 0.000 0.208 68 G HA3 0.013 3.974 3.960 0.002 0.000 0.208 68 G C 1.363 176.165 174.900 -0.162 0.000 1.159 68 G CA -0.185 44.846 45.100 -0.116 0.000 0.784 68 G HN 0.394 nan 8.290 nan 0.000 0.535 69 R N -1.566 118.795 120.500 -0.231 0.000 2.509 69 R HA 0.261 4.602 4.340 0.002 0.000 0.297 69 R C 0.152 175.872 176.300 -0.967 0.000 0.951 69 R CA 0.011 55.780 56.100 -0.551 0.000 1.103 69 R CB 0.537 30.449 30.300 -0.646 0.000 1.283 69 R HN 0.435 nan 8.270 nan 0.000 0.534 70 Y N -0.637 119.572 120.300 -0.150 0.000 2.729 70 Y HA 0.154 4.705 4.550 0.002 0.000 0.266 70 Y C 1.669 177.464 175.900 -0.177 0.000 1.064 70 Y CA -0.683 57.299 58.100 -0.196 0.000 1.251 70 Y CB 0.334 38.578 38.460 -0.359 0.000 1.379 70 Y HN -0.112 nan 8.280 nan 0.000 0.569 71 R N 1.113 121.597 120.500 -0.026 0.000 2.127 71 R HA -0.137 4.204 4.340 0.002 0.000 0.238 71 R C 0.421 176.708 176.300 -0.020 0.000 1.134 71 R CA 1.157 57.256 56.100 -0.000 0.000 0.975 71 R CB -0.552 29.773 30.300 0.043 0.000 0.865 71 R HN 0.218 nan 8.270 nan 0.000 0.447 72 E N 2.692 122.866 120.200 -0.044 0.000 2.752 72 E HA -0.113 4.238 4.350 0.002 0.000 0.241 72 E C -0.716 175.865 176.600 -0.032 0.000 1.016 72 E CA 0.197 56.571 56.400 -0.044 0.000 0.952 72 E CB -0.021 29.639 29.700 -0.067 0.000 0.921 72 E HN 0.254 nan 8.360 nan 0.000 0.515 73 N N 3.650 122.334 118.700 -0.026 0.000 2.537 73 N HA -0.248 4.493 4.740 0.002 0.000 0.286 73 N C -0.917 174.578 175.510 -0.026 0.000 1.245 73 N CA 1.132 54.169 53.050 -0.023 0.000 0.704 73 N CB -0.469 38.007 38.487 -0.018 0.000 0.910 73 N HN 0.604 nan 8.380 nan 0.000 0.542 74 R N 0.695 121.176 120.500 -0.032 0.000 4.599 74 R HA 0.109 4.450 4.340 0.002 0.000 0.243 74 R C -2.788 173.482 176.300 -0.049 0.000 1.010 74 R CA -0.872 55.203 56.100 -0.042 0.000 1.340 74 R CB 1.182 31.446 30.300 -0.060 0.000 1.223 74 R HN 0.030 nan 8.270 nan 0.000 0.609 75 P HA 0.340 nan 4.420 nan 0.000 0.275 75 P C 0.413 177.659 177.300 -0.091 0.000 1.228 75 P CA 0.961 64.018 63.100 -0.070 0.000 0.786 75 P CB 1.217 32.882 31.700 -0.057 0.000 0.927 76 G N 1.737 110.442 108.800 -0.159 0.000 2.553 76 G HA2 -0.200 3.761 3.960 0.002 0.000 0.242 76 G HA3 -0.200 3.761 3.960 0.002 0.000 0.242 76 G C -1.310 173.468 174.900 -0.203 0.000 1.277 76 G CA -0.471 44.487 45.100 -0.235 0.000 0.910 76 G HN 0.571 nan 8.290 nan 0.000 0.576 77 Y N 1.243 121.525 120.300 -0.030 0.000 2.338 77 Y HA 0.427 4.978 4.550 0.002 0.000 0.333 77 Y C -1.010 174.862 175.900 -0.045 0.000 0.968 77 Y CA -1.519 56.557 58.100 -0.040 0.000 1.123 77 Y CB 2.627 41.080 38.460 -0.012 0.000 1.165 77 Y HN 0.411 nan 8.280 nan 0.000 0.452 78 P HA -0.078 nan 4.420 nan 0.000 0.217 78 P C 0.449 177.835 177.300 0.143 0.000 1.150 78 P CA 0.956 64.025 63.100 -0.052 0.000 0.832 78 P CB 0.680 32.038 31.700 -0.571 0.000 0.787 79 G N -0.046 108.771 108.800 0.029 0.000 2.609 79 G HA2 0.631 4.592 3.960 0.002 0.000 0.308 79 G HA3 0.631 4.592 3.960 0.002 0.000 0.308 79 G C -1.087 173.792 174.900 -0.036 0.000 1.369 79 G CA -0.433 44.642 45.100 -0.042 0.000 0.958 79 G HN -0.003 nan 8.290 nan 0.000 0.499 80 I N 1.205 121.790 120.570 0.025 0.000 2.646 80 I HA 0.686 4.857 4.170 0.002 0.000 0.299 80 I C 0.317 176.453 176.117 0.032 0.000 1.036 80 I CA -0.991 60.345 61.300 0.061 0.000 1.074 80 I CB 2.392 40.508 38.000 0.194 0.000 1.258 80 I HN 0.589 nan 8.210 nan 0.000 0.430 81 A N 6.269 129.085 122.820 -0.007 0.000 2.350 81 A HA 1.015 5.336 4.320 0.002 0.000 0.318 81 A C -0.639 176.857 177.584 -0.147 0.000 1.132 81 A CA -0.505 51.504 52.037 -0.048 0.000 0.811 81 A CB 1.559 20.549 19.000 -0.017 0.000 1.313 81 A HN 0.740 nan 8.150 nan 0.000 0.454 99 Y N 0.084 120.341 120.300 -0.071 0.000 2.557 99 Y HA 0.280 4.831 4.550 0.002 0.000 0.247 99 Y C 1.632 177.515 175.900 -0.029 0.000 1.164 99 Y CA -0.270 57.815 58.100 -0.026 0.000 1.218 99 Y CB 1.124 39.581 38.460 -0.006 0.000 1.210 99 Y HN -0.088 nan 8.280 nan 0.000 0.529 100 V N -0.240 119.668 119.914 -0.011 0.000 2.332 100 V HA -0.312 3.809 4.120 0.002 0.000 0.248 100 V C 1.703 177.831 176.094 0.056 0.000 1.055 100 V CA 1.991 64.242 62.300 -0.082 0.000 1.038 100 V CB -0.506 31.116 31.823 -0.335 0.000 0.651 100 V HN 0.327 nan 8.190 nan 0.000 0.450 101 F N 0.899 120.912 119.950 0.106 0.000 2.270 101 F HA -0.025 4.503 4.527 0.002 0.000 0.295 101 F C 2.759 178.656 175.800 0.161 0.000 1.087 101 F CA 0.937 59.005 58.000 0.114 0.000 1.365 101 F CB -1.331 37.713 39.000 0.073 0.000 1.056 101 F HN 0.270 nan 8.300 nan 0.000 0.506 102 S N 0.419 116.319 115.700 0.334 0.000 2.419 102 S HA -0.153 4.318 4.470 0.002 0.000 0.233 102 S C 2.033 176.738 174.600 0.175 0.000 1.016 102 S CA 0.743 59.086 58.200 0.240 0.000 0.974 102 S CB -0.513 62.834 63.200 0.244 0.000 0.786 102 S HN 0.366 nan 8.310 nan 0.000 0.492 103 R N -1.017 119.596 120.500 0.189 0.000 2.148 103 R HA 0.076 4.417 4.340 0.002 0.000 0.223 103 R C 1.929 178.330 176.300 0.167 0.000 1.088 103 R CA 1.140 57.320 56.100 0.133 0.000 0.985 103 R CB -0.365 30.009 30.300 0.125 0.000 0.880 103 R HN 0.549 nan 8.270 nan 0.000 0.451 104 Y N 0.684 121.055 120.300 0.118 0.000 2.395 104 Y HA -0.113 4.438 4.550 0.002 0.000 0.293 104 Y C 2.039 177.991 175.900 0.087 0.000 1.123 104 Y CA 0.683 58.849 58.100 0.111 0.000 1.227 104 Y CB 0.212 38.765 38.460 0.156 0.000 1.012 104 Y HN -0.248 nan 8.280 nan 0.000 0.552 105 V N 0.336 120.370 119.914 0.200 0.000 2.244 105 V HA -0.300 3.821 4.120 0.002 0.000 0.244 105 V C 1.989 178.097 176.094 0.025 0.000 1.042 105 V CA 2.361 64.728 62.300 0.112 0.000 1.006 105 V CB -0.669 31.226 31.823 0.120 0.000 0.641 105 V HN 0.372 nan 8.190 nan 0.000 0.446 106 E N 0.852 121.066 120.200 0.023 0.000 2.097 106 E HA -0.245 4.106 4.350 0.002 0.000 0.196 106 E C 2.266 178.839 176.600 -0.045 0.000 1.000 106 E CA 1.501 57.895 56.400 -0.010 0.000 0.804 106 E CB -0.444 29.250 29.700 -0.011 0.000 0.740 106 E HN 0.599 nan 8.360 nan 0.000 0.454 107 A N 1.176 123.950 122.820 -0.075 0.000 1.873 107 A HA -0.127 4.194 4.320 0.002 0.000 0.215 107 A C 2.458 179.932 177.584 -0.184 0.000 1.186 107 A CA 1.940 53.898 52.037 -0.132 0.000 0.616 107 A CB -0.487 18.413 19.000 -0.168 0.000 0.823 107 A HN 0.263 nan 8.150 nan 0.000 0.442 108 V N -3.325 116.427 119.914 -0.270 0.000 3.605 108 V HA 0.483 4.604 4.120 0.002 0.000 0.284 108 V C 1.031 177.067 176.094 -0.096 0.000 1.386 108 V CA 0.355 62.519 62.300 -0.227 0.000 1.053 108 V CB -0.602 30.988 31.823 -0.388 0.000 0.857 108 V HN 0.476 nan 8.190 nan 0.000 0.436 109 G N 0.383 109.149 108.800 -0.056 0.000 2.444 109 G HA2 0.677 4.638 3.960 0.002 0.000 0.268 109 G HA3 0.677 4.638 3.960 0.002 0.000 0.268 109 G C -0.354 174.542 174.900 -0.007 0.000 1.203 109 G CA 0.283 45.380 45.100 -0.005 0.000 0.835 109 G HN 1.109 nan 8.290 nan 0.000 0.543 110 A N 1.472 124.295 122.820 0.005 0.000 2.532 110 A HA 0.752 5.073 4.320 0.002 0.000 0.290 110 A C 0.014 177.603 177.584 0.009 0.000 1.143 110 A CA -0.846 51.192 52.037 0.003 0.000 0.728 110 A CB 1.228 20.229 19.000 0.001 0.000 1.317 110 A HN 0.625 nan 8.150 nan 0.000 0.414 111 K N -0.186 120.217 120.400 0.006 0.000 2.489 111 K HA 0.344 4.665 4.320 0.002 0.000 0.278 111 K C 1.192 177.797 176.600 0.009 0.000 1.000 111 K CA 1.681 57.972 56.287 0.007 0.000 1.012 111 K CB 0.231 32.734 32.500 0.004 0.000 0.903 111 K HN 1.653 nan 8.250 nan 0.000 0.485 112 G N 2.504 111.308 108.800 0.007 0.000 2.217 112 G HA2 -0.212 3.749 3.960 0.002 0.000 0.246 112 G HA3 -0.212 3.749 3.960 0.002 0.000 0.246 112 G C -0.078 174.823 174.900 0.002 0.000 0.990 112 G CA 0.042 45.144 45.100 0.004 0.000 0.627 112 G HN 0.640 nan 8.290 nan 0.000 0.522 113 D N -0.161 120.246 120.400 0.011 0.000 2.377 113 D HA 0.581 5.222 4.640 0.002 0.000 0.245 113 D C 0.510 176.812 176.300 0.003 0.000 1.196 113 D CA 0.053 54.062 54.000 0.015 0.000 0.962 113 D CB 1.676 42.496 40.800 0.033 0.000 1.127 113 D HN 0.239 nan 8.370 nan 0.000 0.471 114 V N 1.258 121.171 119.914 -0.001 0.000 2.680 114 V HA 0.350 4.471 4.120 0.002 0.000 0.309 114 V C -0.461 175.672 176.094 0.064 0.000 1.052 114 V CA -0.936 61.372 62.300 0.013 0.000 0.908 114 V CB 2.001 33.807 31.823 -0.028 0.000 1.001 114 V HN 0.294 nan 8.190 nan 0.000 0.431 115 L N 3.907 125.178 121.223 0.080 0.000 2.295 115 L HA 0.652 4.994 4.340 0.002 0.000 0.285 115 L C -1.179 175.786 176.870 0.158 0.000 1.035 115 L CA -0.035 54.864 54.840 0.099 0.000 0.806 115 L CB 1.186 43.279 42.059 0.057 0.000 1.214 115 L HN 0.588 nan 8.230 nan 0.000 0.426 116 F N 4.557 124.506 119.950 -0.002 0.000 2.513 116 F HA 0.738 5.266 4.527 0.002 0.000 0.358 116 F C 0.165 175.929 175.800 -0.060 0.000 1.118 116 F CA -0.496 57.503 58.000 -0.002 0.000 1.037 116 F CB 1.143 40.219 39.000 0.126 0.000 1.276 116 F HN 0.541 nan 8.300 nan 0.000 0.446 117 G N 5.679 114.276 108.800 -0.340 0.000 2.452 117 G HA2 0.636 4.597 3.960 0.002 0.000 0.324 117 G HA3 0.636 4.597 3.960 0.002 0.000 0.324 117 G C -1.914 172.731 174.900 -0.426 0.000 1.214 117 G CA -0.716 44.206 45.100 -0.296 0.000 0.947 117 G HN 0.445 nan 8.290 nan 0.000 0.478 118 L N 1.120 122.147 121.223 -0.327 0.000 2.322 118 L HA 0.736 5.078 4.340 0.002 0.000 0.281 118 L C 0.324 177.080 176.870 -0.189 0.000 1.014 118 L CA -0.628 53.988 54.840 -0.372 0.000 0.815 118 L CB 2.219 44.071 42.059 -0.345 0.000 1.247 118 L HN 0.467 nan 8.230 nan 0.000 0.421 119 S N -0.433 115.169 115.700 -0.163 0.000 2.680 119 S HA 0.253 4.724 4.470 0.002 0.000 0.262 119 S C 0.903 175.515 174.600 0.020 0.000 1.138 119 S CA -0.008 58.164 58.200 -0.046 0.000 1.072 119 S CB 0.854 64.027 63.200 -0.044 0.000 1.097 119 S HN 0.850 nan 8.310 nan 0.000 0.468 120 T N 1.604 116.187 114.554 0.048 0.000 2.737 120 T HA -0.048 4.304 4.350 0.002 0.000 0.269 120 T C 1.095 175.770 174.700 -0.041 0.000 1.040 120 T CA 1.501 63.613 62.100 0.020 0.000 1.142 120 T CB -0.559 68.255 68.868 -0.090 0.000 0.861 120 T HN 0.796 nan 8.240 nan 0.000 0.456 121 S N -0.072 115.603 115.700 -0.042 0.000 2.745 121 S HA 0.675 5.146 4.470 0.002 0.000 0.292 121 S C 1.086 175.667 174.600 -0.030 0.000 1.133 121 S CA -0.456 57.716 58.200 -0.047 0.000 0.998 121 S CB 1.452 64.633 63.200 -0.032 0.000 1.087 121 S HN 0.388 nan 8.310 nan 0.000 0.551 122 G N -0.160 108.626 108.800 -0.023 0.000 3.434 122 G HA2 0.155 4.116 3.960 0.002 0.000 0.258 122 G HA3 0.155 4.116 3.960 0.002 0.000 0.258 122 G C 0.122 175.018 174.900 -0.007 0.000 1.128 122 G CA -0.533 44.557 45.100 -0.017 0.000 0.792 122 G HN 0.677 nan 8.290 nan 0.000 0.539 123 N N 0.743 119.440 118.700 -0.005 0.000 2.321 123 N HA 0.072 4.813 4.740 0.002 0.000 0.242 123 N C -0.023 175.487 175.510 0.000 0.000 1.141 123 N CA -0.059 52.991 53.050 -0.000 0.000 0.864 123 N CB 0.981 39.468 38.487 0.001 0.000 1.100 123 N HN -0.064 nan 8.380 nan 0.000 0.510 124 S N 0.338 116.041 115.700 0.006 0.000 2.405 124 S HA 0.240 4.711 4.470 0.002 0.000 0.291 124 S C 1.634 176.246 174.600 0.019 0.000 1.137 124 S CA -0.664 57.546 58.200 0.016 0.000 1.061 124 S CB 1.173 64.397 63.200 0.040 0.000 1.001 124 S HN 0.437 nan 8.310 nan 0.000 0.507 125 G N 4.132 112.927 108.800 -0.009 0.000 2.491 125 G HA2 -0.343 3.618 3.960 0.002 0.000 0.218 125 G HA3 -0.343 3.618 3.960 0.002 0.000 0.218 125 G C 1.382 176.277 174.900 -0.008 0.000 1.180 125 G CA 1.405 46.488 45.100 -0.028 0.000 0.774 125 G HN 0.782 nan 8.290 nan 0.000 0.562 126 N N 0.907 119.596 118.700 -0.018 0.000 2.205 126 N HA -0.092 4.649 4.740 0.002 0.000 0.186 126 N C 1.951 177.597 175.510 0.228 0.000 1.015 126 N CA 1.584 54.648 53.050 0.023 0.000 0.862 126 N CB -0.464 37.913 38.487 -0.183 0.000 0.986 126 N HN 0.459 nan 8.380 nan 0.000 0.429 127 I N -0.259 120.445 120.570 0.223 0.000 2.500 127 I HA -0.062 4.109 4.170 0.002 0.000 0.252 127 I C 1.997 178.178 176.117 0.108 0.000 1.142 127 I CA 0.410 61.824 61.300 0.190 0.000 1.451 127 I CB -0.097 37.966 38.000 0.106 0.000 1.093 127 I HN 0.129 nan 8.210 nan 0.000 0.430 128 L N 0.562 121.833 121.223 0.079 0.000 2.017 128 L HA -0.224 4.117 4.340 0.002 0.000 0.208 128 L C 2.612 179.534 176.870 0.088 0.000 1.073 128 L CA 1.316 56.192 54.840 0.060 0.000 0.745 128 L CB -0.533 41.550 42.059 0.041 0.000 0.894 128 L HN 0.150 nan 8.230 nan 0.000 0.432 129 K N 0.097 120.570 120.400 0.122 0.000 2.097 129 K HA -0.092 4.229 4.320 0.002 0.000 0.206 129 K C 2.154 178.853 176.600 0.164 0.000 1.049 129 K CA 1.395 57.788 56.287 0.176 0.000 0.933 129 K CB -0.642 32.034 32.500 0.293 0.000 0.717 129 K HN 0.287 nan 8.250 nan 0.000 0.442 130 A N 1.664 124.591 122.820 0.179 0.000 1.908 130 A HA -0.160 4.162 4.320 0.002 0.000 0.218 130 A C 2.326 179.972 177.584 0.105 0.000 1.181 130 A CA 1.462 53.600 52.037 0.169 0.000 0.627 130 A CB -0.664 18.449 19.000 0.189 0.000 0.818 130 A HN 0.218 nan 8.150 nan 0.000 0.445 131 I N -0.392 120.226 120.570 0.079 0.000 2.226 131 I HA -0.221 3.951 4.170 0.002 0.000 0.245 131 I C 2.456 178.603 176.117 0.050 0.000 1.100 131 I CA 1.258 62.587 61.300 0.049 0.000 1.374 131 I CB -0.364 37.654 38.000 0.029 0.000 1.057 131 I HN 0.311 nan 8.210 nan 0.000 0.413 132 E N 1.022 121.259 120.200 0.061 0.000 2.077 132 E HA -0.210 4.141 4.350 0.002 0.000 0.193 132 E C 2.360 178.987 176.600 0.046 0.000 0.989 132 E CA 1.515 57.947 56.400 0.052 0.000 0.800 132 E CB -0.381 29.357 29.700 0.063 0.000 0.746 132 E HN 0.511 nan 8.360 nan 0.000 0.452 133 A N 1.584 124.439 122.820 0.058 0.000 1.933 133 A HA -0.089 4.232 4.320 0.002 0.000 0.218 133 A C 2.437 180.045 177.584 0.040 0.000 1.175 133 A CA 2.051 54.116 52.037 0.047 0.000 0.628 133 A CB -0.553 18.485 19.000 0.064 0.000 0.814 133 A HN 0.270 nan 8.150 nan 0.000 0.444 134 A N -0.050 122.799 122.820 0.047 0.000 1.877 134 A HA -0.174 4.147 4.320 0.002 0.000 0.216 134 A C 2.096 179.696 177.584 0.027 0.000 1.186 134 A CA 1.869 53.929 52.037 0.039 0.000 0.620 134 A CB -0.462 18.562 19.000 0.041 0.000 0.822 134 A HN 0.545 nan 8.150 nan 0.000 0.443 135 K N -0.254 120.161 120.400 0.026 0.000 2.063 135 K HA -0.065 4.256 4.320 0.002 0.000 0.208 135 K C 1.642 178.251 176.600 0.015 0.000 1.048 135 K CA 1.213 57.511 56.287 0.019 0.000 0.928 135 K CB -0.300 32.211 32.500 0.020 0.000 0.713 135 K HN 0.410 nan 8.250 nan 0.000 0.442 136 A N 0.783 123.613 122.820 0.016 0.000 2.310 136 A HA 0.027 4.349 4.320 0.002 0.000 0.230 136 A C 1.286 178.874 177.584 0.008 0.000 1.294 136 A CA 0.598 52.641 52.037 0.010 0.000 0.898 136 A CB -0.022 18.982 19.000 0.008 0.000 0.917 136 A HN 0.089 nan 8.150 nan 0.000 0.491 137 K N -1.761 118.645 120.400 0.011 0.000 2.585 137 K HA 0.295 4.616 4.320 0.002 0.000 0.210 137 K C 0.714 177.319 176.600 0.008 0.000 1.294 137 K CA 0.809 57.101 56.287 0.008 0.000 1.025 137 K CB 0.176 32.684 32.500 0.012 0.000 1.076 137 K HN 0.774 nan 8.250 nan 0.000 0.613 138 G N 1.790 110.595 108.800 0.009 0.000 2.147 138 G HA2 -0.279 3.682 3.960 0.002 0.000 0.244 138 G HA3 -0.279 3.682 3.960 0.002 0.000 0.244 138 G C -0.178 174.727 174.900 0.009 0.000 1.005 138 G CA 0.702 45.807 45.100 0.008 0.000 0.713 138 G HN 0.220 nan 8.290 nan 0.000 0.515 139 M N 0.074 119.682 119.600 0.013 0.000 2.300 139 M HA 0.420 4.901 4.480 0.002 0.000 0.348 139 M C 0.621 176.929 176.300 0.014 0.000 1.151 139 M CA -0.513 54.796 55.300 0.015 0.000 1.046 139 M CB 1.519 34.133 32.600 0.024 0.000 1.647 139 M HN 0.067 nan 8.290 nan 0.000 0.451 140 K N 1.223 121.628 120.400 0.008 0.000 2.168 140 K HA 0.409 4.730 4.320 0.002 0.000 0.258 140 K C 0.033 176.643 176.600 0.016 0.000 1.010 140 K CA -0.291 56.001 56.287 0.007 0.000 0.929 140 K CB 0.725 33.224 32.500 -0.002 0.000 0.998 140 K HN 0.711 nan 8.250 nan 0.000 0.479 141 T N -1.388 113.173 114.554 0.012 0.000 2.893 141 T HA 0.658 5.009 4.350 0.002 0.000 0.291 141 T C -0.302 174.394 174.700 -0.006 0.000 1.028 141 T CA -0.910 61.195 62.100 0.009 0.000 0.995 141 T CB 0.700 69.568 68.868 -0.000 0.000 1.051 141 T HN 0.387 nan 8.240 nan 0.000 0.470 142 I N 1.656 122.210 120.570 -0.026 0.000 2.499 142 I HA 0.649 4.820 4.170 0.002 0.000 0.288 142 I C -0.337 175.617 176.117 -0.271 0.000 1.048 142 I CA -1.249 59.995 61.300 -0.094 0.000 1.062 142 I CB 1.973 39.987 38.000 0.024 0.000 1.238 142 I HN 0.976 nan 8.210 nan 0.000 0.426 143 A N 7.605 130.269 122.820 -0.260 0.000 2.330 143 A HA 0.771 5.093 4.320 0.002 0.000 0.313 143 A C -0.957 176.418 177.584 -0.350 0.000 1.124 143 A CA -0.491 51.358 52.037 -0.313 0.000 0.774 143 A CB 1.121 20.017 19.000 -0.173 0.000 1.198 143 A HN 0.678 nan 8.150 nan 0.000 0.465 144 L N 3.540 124.453 121.223 -0.517 0.000 2.262 144 L HA 0.505 4.846 4.340 0.002 0.000 0.288 144 L C 0.632 177.248 176.870 -0.422 0.000 1.035 144 L CA -0.243 54.273 54.840 -0.541 0.000 0.820 144 L CB 1.249 42.751 42.059 -0.928 0.000 1.204 144 L HN 0.991 nan 8.230 nan 0.000 0.424 145 T N -0.139 114.368 114.554 -0.079 0.000 2.773 145 T HA 0.871 5.222 4.350 0.002 0.000 0.278 145 T C -0.018 174.750 174.700 0.113 0.000 1.011 145 T CA -0.462 61.660 62.100 0.035 0.000 1.014 145 T CB 2.412 71.265 68.868 -0.026 0.000 1.293 145 T HN 0.548 nan 8.240 nan 0.000 0.554 146 G N -1.266 107.523 108.800 -0.018 0.000 3.086 146 G HA2 0.635 4.596 3.960 0.002 0.000 0.282 146 G HA3 0.635 4.596 3.960 0.002 0.000 0.282 146 G C -0.659 174.087 174.900 -0.258 0.000 1.343 146 G CA -0.704 44.312 45.100 -0.141 0.000 0.895 146 G HN 0.985 nan 8.290 nan 0.000 0.557 147 K N -1.227 118.848 120.400 -0.541 0.000 1.721 147 K HA -0.276 4.046 4.320 0.002 0.000 0.121 147 K C 0.699 176.918 176.600 -0.635 0.000 1.152 147 K CA 2.175 57.819 56.287 -1.073 0.000 0.360 147 K CB -0.847 31.342 32.500 -0.518 0.000 0.626 147 K HN 0.677 nan 8.250 nan 0.000 0.878 148 D N 0.464 120.794 120.400 -0.117 0.000 2.463 148 D HA 0.234 4.875 4.640 0.002 0.000 0.224 148 D C 0.969 177.300 176.300 0.051 0.000 1.174 148 D CA 0.592 54.666 54.000 0.124 0.000 0.829 148 D CB 0.482 41.445 40.800 0.271 0.000 0.993 148 D HN 0.859 nan 8.370 nan 0.000 0.497 149 G N -0.312 108.483 108.800 -0.009 0.000 2.205 149 G HA2 -0.174 3.787 3.960 0.002 0.000 0.261 149 G HA3 -0.174 3.787 3.960 0.002 0.000 0.261 149 G C 1.057 175.959 174.900 0.003 0.000 0.980 149 G CA 0.445 45.546 45.100 0.001 0.000 0.632 149 G HN 1.190 nan 8.290 nan 0.000 0.533 150 G N 0.077 108.885 108.800 0.013 0.000 2.574 150 G HA2 -0.341 3.620 3.960 0.002 0.000 0.295 150 G HA3 -0.341 3.620 3.960 0.002 0.000 0.295 150 G C 0.914 175.825 174.900 0.017 0.000 1.300 150 G CA 1.223 46.333 45.100 0.017 0.000 0.944 150 G HN 1.082 nan 8.290 nan 0.000 0.551 151 K N 0.245 120.652 120.400 0.013 0.000 2.280 151 K HA -0.019 4.302 4.320 0.002 0.000 0.202 151 K C 2.461 179.068 176.600 0.011 0.000 1.047 151 K CA 1.805 58.100 56.287 0.013 0.000 0.942 151 K CB -0.207 32.300 32.500 0.011 0.000 0.739 151 K HN 0.644 nan 8.250 nan 0.000 0.457 152 M N -1.103 118.500 119.600 0.006 0.000 2.494 152 M HA 0.289 4.770 4.480 0.002 0.000 0.232 152 M C 0.302 176.603 176.300 0.002 0.000 1.137 152 M CA -0.196 55.106 55.300 0.002 0.000 1.012 152 M CB 0.277 32.872 32.600 -0.008 0.000 1.567 152 M HN -0.212 nan 8.290 nan 0.000 0.486 153 A N 1.673 124.499 122.820 0.009 0.000 2.545 153 A HA 0.441 4.762 4.320 0.002 0.000 0.253 153 A C 1.509 179.104 177.584 0.019 0.000 1.074 153 A CA 0.745 52.792 52.037 0.017 0.000 0.760 153 A CB -0.900 18.116 19.000 0.027 0.000 1.005 153 A HN 1.107 nan 8.150 nan 0.000 0.506 154 G N 1.466 110.279 108.800 0.021 0.000 2.267 154 G HA2 -0.305 3.656 3.960 0.002 0.000 0.257 154 G HA3 -0.305 3.656 3.960 0.002 0.000 0.257 154 G C 0.939 175.848 174.900 0.015 0.000 0.998 154 G CA 0.601 45.714 45.100 0.022 0.000 0.620 154 G HN 0.730 nan 8.290 nan 0.000 0.529 155 L N 0.578 121.807 121.223 0.010 0.000 2.093 155 L HA 0.279 4.621 4.340 0.002 0.000 0.208 155 L C 2.231 179.104 176.870 0.005 0.000 1.085 155 L CA 1.212 56.058 54.840 0.009 0.000 0.755 155 L CB -0.666 41.398 42.059 0.009 0.000 0.904 155 L HN 0.568 nan 8.230 nan 0.000 0.435 156 A N -0.080 122.737 122.820 -0.004 0.000 2.304 156 A HA 0.105 4.426 4.320 0.002 0.000 0.271 156 A C 0.537 178.119 177.584 -0.003 0.000 1.091 156 A CA -0.320 51.711 52.037 -0.010 0.000 0.812 156 A CB 0.397 19.375 19.000 -0.035 0.000 1.056 156 A HN 0.205 nan 8.150 nan 0.000 0.489 157 D N -0.633 119.766 120.400 -0.002 0.000 2.144 157 D HA 0.028 4.669 4.640 0.002 0.000 0.199 157 D C 0.000 176.302 176.300 0.002 0.000 0.984 157 D CA 1.654 55.656 54.000 0.003 0.000 0.834 157 D CB 0.028 40.830 40.800 0.003 0.000 0.955 157 D HN 0.185 nan 8.370 nan 0.000 0.465 158 V N 0.372 120.280 119.914 -0.009 0.000 2.524 158 V HA 0.238 4.359 4.120 0.002 0.000 0.297 158 V C -0.774 175.297 176.094 -0.037 0.000 1.035 158 V CA -0.859 61.432 62.300 -0.016 0.000 0.867 158 V CB 1.958 33.774 31.823 -0.013 0.000 1.004 158 V HN -0.005 nan 8.190 nan 0.000 0.426 159 E N 5.469 125.654 120.200 -0.025 0.000 2.176 159 E HA 0.624 4.975 4.350 0.002 0.000 0.267 159 E C -1.431 175.157 176.600 -0.020 0.000 0.893 159 E CA -0.662 55.719 56.400 -0.032 0.000 0.761 159 E CB 1.648 31.348 29.700 -0.000 0.000 1.133 159 E HN 0.675 nan 8.360 nan 0.000 0.409 160 I N 4.780 125.333 120.570 -0.029 0.000 2.330 160 I HA 0.384 4.555 4.170 0.002 0.000 0.289 160 I C 0.028 176.200 176.117 0.092 0.000 1.001 160 I CA -0.651 60.679 61.300 0.049 0.000 1.193 160 I CB 1.368 39.401 38.000 0.056 0.000 1.345 160 I HN 0.379 nan 8.210 nan 0.000 0.461 161 R N 6.025 126.628 120.500 0.170 0.000 2.437 161 R HA 0.590 4.931 4.340 0.002 0.000 0.310 161 R C -1.413 175.013 176.300 0.210 0.000 0.955 161 R CA -0.589 55.598 56.100 0.145 0.000 0.851 161 R CB 1.808 32.173 30.300 0.107 0.000 1.161 161 R HN 0.419 nan 8.270 nan 0.000 0.446 162 V N 6.946 126.895 119.914 0.059 0.000 2.488 162 V HA 0.235 4.356 4.120 0.002 0.000 0.277 162 V C -1.737 174.356 176.094 -0.001 0.000 1.046 162 V CA -1.472 60.811 62.300 -0.029 0.000 0.986 162 V CB 1.387 33.040 31.823 -0.284 0.000 0.989 162 V HN 0.766 nan 8.190 nan 0.000 0.475 163 P HA 0.114 nan 4.420 nan 0.000 0.244 163 P C -0.454 176.919 177.300 0.121 0.000 1.769 163 P CA 0.425 63.593 63.100 0.114 0.000 1.102 163 P CB -0.238 31.584 31.700 0.203 0.000 1.937 164 H N 1.892 120.829 119.070 -0.222 0.000 2.947 164 H HA 0.264 4.820 4.556 0.001 0.000 0.354 164 H C -1.068 174.032 175.328 -0.380 0.000 1.085 164 H CA -0.623 55.335 56.048 -0.149 0.000 1.253 164 H CB 1.186 30.864 29.762 -0.140 0.000 1.757 164 H HN -0.011 nan 8.280 nan 0.000 0.523 165 F N 2.977 122.652 119.950 -0.458 0.000 2.735 165 F HA 0.290 4.818 4.527 0.002 0.000 0.304 165 F C 1.180 176.726 175.800 -0.423 0.000 1.119 165 F CA 0.171 57.972 58.000 -0.333 0.000 1.280 165 F CB 1.097 40.004 39.000 -0.156 0.000 0.994 165 F HN 0.530 nan 8.300 nan 0.000 0.520 166 G N -1.007 107.309 108.800 -0.806 0.000 3.134 166 G HA2 0.130 4.091 3.960 0.002 0.000 0.158 166 G HA3 0.130 4.091 3.960 0.002 0.000 0.158 166 G C -1.137 173.766 174.900 0.005 0.000 1.334 166 G CA -0.213 44.697 45.100 -0.318 0.000 1.001 166 G HN 0.005 nan 8.290 nan 0.000 0.600 167 Y N 0.669 121.048 120.300 0.131 0.000 2.281 167 Y HA 0.426 4.977 4.550 0.001 0.000 0.337 167 Y C 1.686 177.678 175.900 0.153 0.000 1.304 167 Y CA -0.052 58.118 58.100 0.116 0.000 1.465 167 Y CB 1.283 39.790 38.460 0.079 0.000 1.350 167 Y HN 0.429 nan 8.280 nan 0.000 0.575 168 A N 1.815 124.096 122.820 -0.899 0.000 1.933 168 A HA -0.219 4.102 4.320 0.002 0.000 0.218 168 A C 1.796 179.144 177.584 -0.394 0.000 1.175 168 A CA 1.847 53.496 52.037 -0.647 0.000 0.628 168 A CB -1.193 17.325 19.000 -0.802 0.000 0.814 168 A HN 0.929 nan 8.150 nan 0.000 0.444 169 D N 0.342 120.570 120.400 -0.286 0.000 2.177 169 D HA -0.276 4.365 4.640 0.002 0.000 0.189 169 D C 1.667 177.860 176.300 -0.179 0.000 1.002 169 D CA 1.817 55.766 54.000 -0.085 0.000 0.845 169 D CB -0.709 40.167 40.800 0.126 0.000 0.960 169 D HN 0.313 nan 8.370 nan 0.000 0.447 170 R N 0.172 120.516 120.500 -0.261 0.000 2.127 170 R HA 0.021 4.362 4.340 0.002 0.000 0.238 170 R C 2.680 178.716 176.300 -0.440 0.000 1.134 170 R CA 0.655 56.499 56.100 -0.425 0.000 0.975 170 R CB -0.809 28.986 30.300 -0.842 0.000 0.865 170 R HN 0.465 nan 8.270 nan 0.000 0.447 171 I N 0.905 121.226 120.570 -0.415 0.000 2.333 171 I HA -0.238 3.933 4.170 0.002 0.000 0.246 171 I C 2.298 178.026 176.117 -0.648 0.000 1.106 171 I CA 1.057 62.056 61.300 -0.503 0.000 1.411 171 I CB -0.300 37.471 38.000 -0.381 0.000 1.082 171 I HN 0.156 nan 8.210 nan 0.000 0.420 172 Q N 0.748 120.310 119.800 -0.397 0.000 2.124 172 Q HA -0.238 4.103 4.340 0.002 0.000 0.202 172 Q C 1.969 177.835 176.000 -0.224 0.000 0.977 172 Q CA 1.493 57.146 55.803 -0.249 0.000 0.850 172 Q CB -0.171 28.482 28.738 -0.143 0.000 0.901 172 Q HN 0.557 nan 8.270 nan 0.000 0.429 173 E N 0.072 120.129 120.200 -0.240 0.000 2.106 173 E HA -0.133 4.218 4.350 0.002 0.000 0.192 173 E C 1.955 178.419 176.600 -0.226 0.000 0.984 173 E CA 1.184 57.468 56.400 -0.193 0.000 0.806 173 E CB 0.111 29.710 29.700 -0.168 0.000 0.750 173 E HN 0.109 nan 8.360 nan 0.000 0.458 174 V N 1.049 120.762 119.914 -0.335 0.000 2.719 174 V HA -0.158 3.963 4.120 0.002 0.000 0.252 174 V C 1.831 177.734 176.094 -0.317 0.000 1.065 174 V CA 1.283 63.351 62.300 -0.387 0.000 1.086 174 V CB -0.453 31.035 31.823 -0.559 0.000 0.700 174 V HN 0.291 nan 8.190 nan 0.000 0.467 175 H N 0.065 118.960 119.070 -0.291 0.000 2.353 175 H HA -0.009 4.548 4.556 0.002 0.000 0.300 175 H C 2.311 177.491 175.328 -0.247 0.000 1.090 175 H CA 1.501 57.396 56.048 -0.256 0.000 1.327 175 H CB -0.241 29.394 29.762 -0.212 0.000 1.383 175 H HN 0.336 nan 8.280 nan 0.000 0.508 176 I N 0.637 121.129 120.570 -0.130 0.000 2.286 176 I HA -0.260 3.911 4.170 0.002 0.000 0.248 176 I C 2.205 178.070 176.117 -0.420 0.000 1.115 176 I CA 1.235 62.360 61.300 -0.292 0.000 1.392 176 I CB -0.194 37.659 38.000 -0.245 0.000 1.065 176 I HN 0.207 nan 8.210 nan 0.000 0.418 177 K N 0.887 121.153 120.400 -0.224 0.000 2.057 177 K HA -0.090 4.231 4.320 0.002 0.000 0.206 177 K C 2.109 178.674 176.600 -0.058 0.000 1.050 177 K CA 1.248 57.475 56.287 -0.101 0.000 0.935 177 K CB -0.127 32.342 32.500 -0.052 0.000 0.715 177 K HN 0.270 nan 8.250 nan 0.000 0.439 178 I N 1.341 121.860 120.570 -0.086 0.000 2.163 178 I HA -0.312 3.859 4.170 0.002 0.000 0.243 178 I C 2.324 178.410 176.117 -0.052 0.000 1.085 178 I CA 1.368 62.656 61.300 -0.021 0.000 1.347 178 I CB -0.311 37.674 38.000 -0.025 0.000 1.044 178 I HN 0.117 nan 8.210 nan 0.000 0.408 179 I N 0.044 120.522 120.570 -0.154 0.000 2.163 179 I HA -0.372 3.799 4.170 0.002 0.000 0.243 179 I C 2.494 178.579 176.117 -0.053 0.000 1.085 179 I CA 1.831 62.965 61.300 -0.277 0.000 1.347 179 I CB -0.724 37.080 38.000 -0.328 0.000 1.044 179 I HN 0.314 nan 8.210 nan 0.000 0.408 180 H N 0.347 119.419 119.070 0.003 0.000 2.353 180 H HA -0.135 4.422 4.556 0.002 0.000 0.300 180 H C 2.416 177.777 175.328 0.054 0.000 1.090 180 H CA 1.348 57.427 56.048 0.051 0.000 1.327 180 H CB 0.066 29.857 29.762 0.049 0.000 1.383 180 H HN 0.280 nan 8.280 nan 0.000 0.508 181 I N 0.516 121.186 120.570 0.167 0.000 2.202 181 I HA -0.257 3.914 4.170 0.002 0.000 0.242 181 I C 2.221 178.400 176.117 0.103 0.000 1.091 181 I CA 1.115 62.487 61.300 0.120 0.000 1.368 181 I CB -0.214 37.849 38.000 0.104 0.000 1.058 181 I HN 0.243 nan 8.210 nan 0.000 0.410 182 I N 0.855 121.470 120.570 0.076 0.000 2.194 182 I HA -0.339 3.832 4.170 0.002 0.000 0.246 182 I C 2.497 178.695 176.117 0.135 0.000 1.093 182 I CA 1.741 63.084 61.300 0.070 0.000 1.355 182 I CB -0.269 37.725 38.000 -0.010 0.000 1.046 182 I HN 0.185 nan 8.210 nan 0.000 0.413 183 I N 0.666 121.356 120.570 0.200 0.000 2.208 183 I HA -0.332 3.839 4.170 0.002 0.000 0.245 183 I C 2.566 178.807 176.117 0.207 0.000 1.097 183 I CA 1.664 63.121 61.300 0.262 0.000 1.363 183 I CB -0.425 37.748 38.000 0.288 0.000 1.051 183 I HN 0.442 nan 8.210 nan 0.000 0.413 184 Q N 0.562 120.455 119.800 0.155 0.000 2.451 184 Q HA -0.010 4.331 4.340 0.002 0.000 0.206 184 Q C 1.974 178.041 176.000 0.113 0.000 0.947 184 Q CA 0.711 56.589 55.803 0.125 0.000 0.937 184 Q CB -0.060 28.730 28.738 0.088 0.000 1.025 184 Q HN 0.509 nan 8.270 nan 0.000 0.511 185 L N 0.299 121.586 121.223 0.107 0.000 2.127 185 L HA -0.009 4.332 4.340 0.002 0.000 0.203 185 L C 2.286 179.210 176.870 0.091 0.000 1.080 185 L CA 0.599 55.489 54.840 0.083 0.000 0.768 185 L CB -0.229 41.869 42.059 0.065 0.000 0.924 185 L HN 0.228 nan 8.230 nan 0.000 0.444 186 I N 0.117 120.751 120.570 0.107 0.000 2.264 186 I HA -0.325 3.846 4.170 0.002 0.000 0.248 186 I C 2.597 178.819 176.117 0.175 0.000 1.111 186 I CA 1.445 62.800 61.300 0.093 0.000 1.382 186 I CB -0.261 37.773 38.000 0.056 0.000 1.060 186 I HN 0.377 nan 8.210 nan 0.000 0.418 187 E N 1.406 121.758 120.200 0.254 0.000 2.077 187 E HA -0.233 4.118 4.350 0.002 0.000 0.193 187 E C 2.117 178.812 176.600 0.157 0.000 0.989 187 E CA 1.188 57.749 56.400 0.269 0.000 0.800 187 E CB 0.138 29.945 29.700 0.178 0.000 0.746 187 E HN 0.420 nan 8.360 nan 0.000 0.452 188 K N 0.140 120.606 120.400 0.111 0.000 2.155 188 K HA -0.098 4.223 4.320 0.002 0.000 0.203 188 K C 2.092 178.734 176.600 0.070 0.000 1.052 188 K CA 0.692 57.024 56.287 0.076 0.000 0.948 188 K CB 0.062 32.597 32.500 0.059 0.000 0.728 188 K HN 0.070 nan 8.250 nan 0.000 0.448 189 E N 0.706 120.950 120.200 0.073 0.000 2.051 189 E HA -0.137 4.214 4.350 0.002 0.000 0.192 189 E C 1.989 178.629 176.600 0.066 0.000 0.991 189 E CA 1.169 57.602 56.400 0.055 0.000 0.799 189 E CB -0.024 29.699 29.700 0.039 0.000 0.748 189 E HN 0.234 nan 8.360 nan 0.000 0.449 190 M N 0.146 119.805 119.600 0.100 0.000 2.175 190 M HA -0.009 4.472 4.480 0.002 0.000 0.264 190 M C 1.284 177.639 176.300 0.090 0.000 1.063 190 M CA 0.854 56.223 55.300 0.114 0.000 1.119 190 M CB -1.333 31.387 32.600 0.200 0.000 1.377 190 M HN 0.001 nan 8.290 nan 0.000 0.415 191 A N 0.000 122.872 122.820 0.087 0.000 2.254 191 A HA 0.000 4.321 4.320 0.002 0.000 0.244 191 A CA 0.000 52.073 52.037 0.060 0.000 0.836 191 A CB 0.000 19.027 19.000 0.045 0.000 0.831 191 A HN 0.000 nan 8.150 nan 0.000 0.486