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 2gl8_1_D DATA FIRST_RESID 11 DATA SEQUENCE DMPVERILEA ELAVEPXXXX XXXXXXXXXX XXXXXXXXXA ADKQLFTLVE DATA SEQUENCE WAKRIPHFSD LTLEDQVILL RAGWNELLIA SFSHRSVSVQ DGILLATGLH DATA SEQUENCE VHRSSAHSAG VGSIFDRVLT ELVSKMKDMQ MDKSELGCLR AIVLFNPDAK DATA SEQUENCE GLSNPSEVET LREKVYATLE AYTKQKYPEQ PGRFAKLLLR LPALRSIGLK DATA SEQUENCE CLEHLFFFKL IGDTPIDT 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 0.000 176.430 176.300 0.217 0.000 2.045 11 D CA 0.000 54.081 54.000 0.136 0.000 0.868 11 D CB 0.000 40.828 40.800 0.046 0.000 0.688 12 M N 1.899 121.561 119.600 0.104 0.000 2.944 12 M HA 0.455 4.935 4.480 -0.000 0.000 0.235 12 M C -2.814 173.517 176.300 0.052 0.000 1.188 12 M CA -1.805 53.553 55.300 0.096 0.000 0.688 12 M CB 1.616 34.259 32.600 0.072 0.000 1.406 12 M HN -0.303 nan 8.290 nan 0.000 0.479 13 P HA 0.126 nan 4.420 nan 0.000 0.276 13 P C 1.180 178.491 177.300 0.019 0.000 1.243 13 P CA -0.328 62.788 63.100 0.026 0.000 0.768 13 P CB 0.672 32.381 31.700 0.015 0.000 0.856 14 V N 1.799 121.730 119.914 0.029 0.000 2.380 14 V HA -0.297 3.823 4.120 -0.000 0.000 0.251 14 V C 1.741 177.832 176.094 -0.005 0.000 1.063 14 V CA 1.811 64.112 62.300 0.002 0.000 1.055 14 V CB -1.587 30.242 31.823 0.010 0.000 0.657 14 V HN 0.348 nan 8.190 nan 0.000 0.455 15 E N 0.529 120.739 120.200 0.017 0.000 2.118 15 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 15 E C 2.420 179.018 176.600 -0.003 0.000 0.992 15 E CA 1.546 57.955 56.400 0.015 0.000 0.804 15 E CB -0.348 29.365 29.700 0.021 0.000 0.741 15 E HN 0.606 nan 8.360 nan 0.000 0.458 16 R N -0.125 120.365 120.500 -0.015 0.000 2.073 16 R HA 0.040 4.380 4.340 -0.000 0.000 0.229 16 R C 2.393 178.664 176.300 -0.049 0.000 1.120 16 R CA 0.996 57.074 56.100 -0.037 0.000 0.967 16 R CB -0.302 29.965 30.300 -0.054 0.000 0.862 16 R HN 0.187 nan 8.270 nan 0.000 0.436 17 I N 1.013 121.558 120.570 -0.042 0.000 2.208 17 I HA -0.319 3.850 4.170 -0.000 0.000 0.245 17 I C 2.456 178.574 176.117 0.002 0.000 1.097 17 I CA 1.238 62.516 61.300 -0.036 0.000 1.363 17 I CB -0.235 37.757 38.000 -0.014 0.000 1.051 17 I HN 0.218 nan 8.210 nan 0.000 0.413 18 L N 0.832 122.050 121.223 -0.009 0.000 2.056 18 L HA -0.243 4.097 4.340 -0.000 0.000 0.207 18 L C 3.029 179.912 176.870 0.023 0.000 1.078 18 L CA 2.164 57.007 54.840 0.004 0.000 0.749 18 L CB -0.666 41.391 42.059 -0.003 0.000 0.901 18 L HN 0.367 nan 8.230 nan 0.000 0.433 19 E N -0.116 120.090 120.200 0.009 0.000 2.153 19 E HA -0.191 4.158 4.350 -0.000 0.000 0.194 19 E C 2.080 178.693 176.600 0.020 0.000 0.988 19 E CA 1.327 57.733 56.400 0.010 0.000 0.811 19 E CB -0.770 28.927 29.700 -0.005 0.000 0.746 19 E HN 0.710 nan 8.360 nan 0.000 0.466 20 A N 1.023 123.844 122.820 0.002 0.000 1.908 20 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 20 A C 2.202 179.941 177.584 0.259 0.000 1.181 20 A CA 1.732 53.772 52.037 0.004 0.000 0.627 20 A CB -0.180 18.671 19.000 -0.248 0.000 0.818 20 A HN 0.451 nan 8.150 nan 0.000 0.445 21 E N -0.034 120.317 120.200 0.253 0.000 2.072 21 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 21 E C 2.064 178.722 176.600 0.097 0.000 0.985 21 E CA 0.966 57.481 56.400 0.192 0.000 0.801 21 E CB -0.399 29.353 29.700 0.087 0.000 0.750 21 E HN 0.672 nan 8.360 nan 0.000 0.452 22 L N 0.469 121.735 121.223 0.071 0.000 2.217 22 L HA -0.054 4.286 4.340 -0.000 0.000 0.211 22 L C 2.493 179.391 176.870 0.048 0.000 1.107 22 L CA 0.728 55.597 54.840 0.047 0.000 0.783 22 L CB -0.410 41.670 42.059 0.037 0.000 0.919 22 L HN 0.041 nan 8.230 nan 0.000 0.442 23 A N 0.107 122.963 122.820 0.059 0.000 1.933 23 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 23 A C 1.968 179.587 177.584 0.058 0.000 1.175 23 A CA 1.848 53.916 52.037 0.051 0.000 0.628 23 A CB -0.586 18.442 19.000 0.047 0.000 0.814 23 A HN 0.329 nan 8.150 nan 0.000 0.444 24 V N -2.623 117.340 119.914 0.082 0.000 3.444 24 V HA 0.220 4.340 4.120 -0.000 0.000 0.308 24 V C 1.476 177.588 176.094 0.030 0.000 1.371 24 V CA 1.101 63.440 62.300 0.064 0.000 1.141 24 V CB -0.095 31.786 31.823 0.098 0.000 1.037 24 V HN 0.403 nan 8.190 nan 0.000 0.433 25 E N 3.056 123.274 120.200 0.030 0.000 2.108 25 E HA -0.104 4.246 4.350 -0.000 0.000 0.203 25 E C -0.533 176.075 176.600 0.013 0.000 1.022 25 E CA 2.126 58.538 56.400 0.019 0.000 0.823 25 E CB -1.254 28.461 29.700 0.025 0.000 0.744 25 E HN 0.809 nan 8.360 nan 0.000 0.456 51 A N 0.673 123.484 122.820 -0.015 0.000 2.916 51 A HA 0.502 4.822 4.320 -0.000 0.000 0.254 51 A C 0.537 178.105 177.584 -0.025 0.000 1.544 51 A CA 0.909 52.933 52.037 -0.022 0.000 1.224 51 A CB -1.702 nan 19.000 nan 0.000 1.012 51 A HN 0.980 nan 8.150 nan 0.000 0.636 52 D N 0.221 120.608 120.400 -0.021 0.000 2.317 52 D HA 0.547 5.187 4.640 -0.000 0.000 0.252 52 D C -0.043 176.240 176.300 -0.028 0.000 1.174 52 D CA 0.420 54.407 54.000 -0.022 0.000 0.866 52 D CB 0.499 41.290 40.800 -0.014 0.000 1.127 52 D HN 0.843 nan 8.370 nan 0.000 0.467 53 K N 0.857 121.234 120.400 -0.039 0.000 2.740 53 K HA 0.682 5.002 4.320 -0.000 0.000 0.246 53 K C 0.131 176.696 176.600 -0.060 0.000 1.021 53 K CA 0.024 56.278 56.287 -0.054 0.000 1.021 53 K CB 0.273 32.724 32.500 -0.082 0.000 1.233 53 K HN 1.177 nan 8.250 nan 0.000 0.497 54 Q N 1.258 121.035 119.800 -0.039 0.000 3.107 54 Q HA 0.540 4.880 4.340 -0.000 0.000 0.268 54 Q C 1.582 177.561 176.000 -0.035 0.000 1.382 54 Q CA 0.564 56.350 55.803 -0.028 0.000 0.927 54 Q CB -1.103 27.628 28.738 -0.012 0.000 1.755 54 Q HN 1.843 nan 8.270 nan 0.000 0.545 55 L N -1.275 119.914 121.223 -0.055 0.000 2.376 55 L HA 0.251 4.591 4.340 -0.000 0.000 0.219 55 L C 2.623 179.490 176.870 -0.005 0.000 1.133 55 L CA 2.440 57.252 54.840 -0.047 0.000 0.816 55 L CB -2.078 39.931 42.059 -0.082 0.000 0.933 55 L HN 1.013 nan 8.230 nan 0.000 0.449 56 F N 0.765 120.713 119.950 -0.003 0.000 2.084 56 F HA -0.164 4.363 4.527 -0.000 0.000 0.296 56 F C 2.973 178.792 175.800 0.033 0.000 1.111 56 F CA 2.969 60.977 58.000 0.014 0.000 1.224 56 F CB -1.519 37.485 39.000 0.007 0.000 0.991 56 F HN 0.477 nan 8.300 nan 0.000 0.471 57 T N -1.497 113.074 114.554 0.028 0.000 2.788 57 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 57 T C 2.026 176.776 174.700 0.083 0.000 1.044 57 T CA 1.606 63.733 62.100 0.045 0.000 1.139 57 T CB -0.927 67.952 68.868 0.018 0.000 0.867 57 T HN 0.457 nan 8.240 nan 0.000 0.454 58 L N 0.778 122.036 121.223 0.059 0.000 2.083 58 L HA 0.040 4.380 4.340 -0.000 0.000 0.209 58 L C 2.659 179.634 176.870 0.174 0.000 1.083 58 L CA 1.286 56.184 54.840 0.097 0.000 0.752 58 L CB -0.357 41.731 42.059 0.048 0.000 0.899 58 L HN 0.185 nan 8.230 nan 0.000 0.433 59 V N -0.939 119.042 119.914 0.111 0.000 2.346 59 V HA -0.213 3.907 4.120 -0.000 0.000 0.244 59 V C 2.382 178.525 176.094 0.083 0.000 1.037 59 V CA 1.606 63.965 62.300 0.100 0.000 1.029 59 V CB -0.473 31.401 31.823 0.085 0.000 0.663 59 V HN 0.429 nan 8.190 nan 0.000 0.454 60 E N -0.945 119.305 120.200 0.083 0.000 2.108 60 E HA -0.347 4.003 4.350 -0.000 0.000 0.203 60 E C 1.920 178.563 176.600 0.072 0.000 1.022 60 E CA 2.393 58.834 56.400 0.069 0.000 0.823 60 E CB -0.261 29.484 29.700 0.075 0.000 0.744 60 E HN 0.777 nan 8.360 nan 0.000 0.456 61 W N 0.754 122.009 121.300 -0.075 0.000 2.381 61 W HA -0.099 4.561 4.660 0.000 0.000 0.301 61 W C 2.275 178.689 176.519 -0.175 0.000 1.205 61 W CA 1.858 59.136 57.345 -0.110 0.000 1.285 61 W CB -0.366 29.024 29.460 -0.117 0.000 1.133 61 W HN 0.022 nan 8.180 nan 0.000 0.521 62 A N 0.710 123.343 122.820 -0.312 0.000 1.933 62 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 62 A C 1.887 179.138 177.584 -0.555 0.000 1.175 62 A CA 1.960 53.490 52.037 -0.845 0.000 0.628 62 A CB -0.700 17.817 19.000 -0.806 0.000 0.814 62 A HN 0.386 nan 8.150 nan 0.000 0.444 63 K N -0.572 119.730 120.400 -0.163 0.000 2.211 63 K HA -0.061 4.259 4.320 -0.000 0.000 0.203 63 K C 1.882 178.430 176.600 -0.086 0.000 1.050 63 K CA 1.181 57.472 56.287 0.007 0.000 0.945 63 K CB -0.092 32.432 32.500 0.041 0.000 0.732 63 K HN 0.408 nan 8.250 nan 0.000 0.451 64 R N 0.272 120.646 120.500 -0.210 0.000 2.297 64 R HA 0.117 4.457 4.340 -0.000 0.000 0.197 64 R C 0.085 176.221 176.300 -0.273 0.000 0.943 64 R CA 0.091 56.069 56.100 -0.204 0.000 1.038 64 R CB 0.250 30.446 30.300 -0.173 0.000 0.957 64 R HN 0.040 nan 8.270 nan 0.000 0.484 65 I N 3.198 123.531 120.570 -0.396 0.000 2.396 65 I HA 0.160 4.330 4.170 -0.000 0.000 0.289 65 I C -2.129 173.928 176.117 -0.100 0.000 1.056 65 I CA -3.099 57.994 61.300 -0.344 0.000 1.365 65 I CB 0.677 38.304 38.000 -0.620 0.000 1.407 65 I HN -0.294 nan 8.210 nan 0.000 0.509 66 P HA -0.003 nan 4.420 nan 0.000 0.262 66 P C 0.109 177.385 177.300 -0.041 0.000 1.182 66 P CA 0.707 63.681 63.100 -0.210 0.000 0.761 66 P CB 0.138 31.688 31.700 -0.251 0.000 0.795 67 H N -0.478 118.653 119.070 0.102 0.000 3.642 67 H HA -0.208 4.348 4.556 -0.000 0.000 0.185 67 H C 0.915 176.349 175.328 0.177 0.000 0.992 67 H CA 0.927 57.025 56.048 0.083 0.000 1.216 67 H CB -2.098 27.657 29.762 -0.012 0.000 1.055 67 H HN 0.452 nan 8.280 nan 0.000 0.351 68 F N 2.009 122.083 119.950 0.206 0.000 2.098 68 F HA -0.030 4.497 4.527 -0.000 0.000 0.294 68 F C 2.222 178.082 175.800 0.099 0.000 1.107 68 F CA 1.876 60.004 58.000 0.213 0.000 1.234 68 F CB -0.064 38.969 39.000 0.056 0.000 1.002 68 F HN 0.017 nan 8.300 nan 0.000 0.472 69 S N 0.066 115.813 115.700 0.080 0.000 2.595 69 S HA -0.110 4.360 4.470 -0.000 0.000 0.235 69 S C 0.815 175.382 174.600 -0.055 0.000 0.974 69 S CA 0.905 59.083 58.200 -0.037 0.000 0.942 69 S CB -0.470 62.756 63.200 0.044 0.000 0.766 69 S HN 0.413 nan 8.310 nan 0.000 0.536 70 D N 0.912 121.298 120.400 -0.023 0.000 2.339 70 D HA 0.199 4.839 4.640 -0.000 0.000 0.217 70 D C 0.204 176.473 176.300 -0.051 0.000 1.050 70 D CA 0.112 54.105 54.000 -0.013 0.000 0.856 70 D CB 0.091 40.921 40.800 0.050 0.000 0.922 70 D HN 0.345 nan 8.370 nan 0.000 0.518 71 L N 0.470 121.622 121.223 -0.118 0.000 2.399 71 L HA 0.208 4.548 4.340 -0.000 0.000 0.266 71 L C 0.944 177.737 176.870 -0.128 0.000 1.114 71 L CA -0.465 54.296 54.840 -0.132 0.000 0.804 71 L CB 0.722 42.663 42.059 -0.197 0.000 1.146 71 L HN -0.251 nan 8.230 nan 0.000 0.451 72 T N 1.988 116.491 114.554 -0.086 0.000 2.777 72 T HA -0.101 4.249 4.350 -0.000 0.000 0.273 72 T C 1.059 175.706 174.700 -0.089 0.000 1.016 72 T CA 0.167 62.227 62.100 -0.068 0.000 1.156 72 T CB 0.181 69.023 68.868 -0.043 0.000 1.019 72 T HN 0.429 nan 8.240 nan 0.000 0.503 73 L N 4.615 125.796 121.223 -0.070 0.000 2.191 73 L HA -0.072 4.268 4.340 -0.000 0.000 0.212 73 L C 2.093 178.938 176.870 -0.042 0.000 1.103 73 L CA 1.829 56.629 54.840 -0.067 0.000 0.769 73 L CB -0.301 41.735 42.059 -0.038 0.000 0.908 73 L HN 0.648 nan 8.230 nan 0.000 0.438 74 E N -0.463 119.722 120.200 -0.026 0.000 2.106 74 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 74 E C 1.792 178.392 176.600 0.000 0.000 0.984 74 E CA 1.288 57.686 56.400 -0.004 0.000 0.806 74 E CB -0.285 29.415 29.700 0.000 0.000 0.750 74 E HN 0.481 nan 8.360 nan 0.000 0.458 75 D N 0.539 120.926 120.400 -0.022 0.000 2.149 75 D HA -0.105 4.535 4.640 -0.000 0.000 0.201 75 D C 1.784 178.075 176.300 -0.016 0.000 0.972 75 D CA 0.821 54.814 54.000 -0.011 0.000 0.835 75 D CB -0.130 40.657 40.800 -0.022 0.000 0.966 75 D HN 0.260 nan 8.370 nan 0.000 0.476 76 Q N 0.059 119.788 119.800 -0.119 0.000 2.170 76 Q HA -0.081 4.259 4.340 -0.000 0.000 0.203 76 Q C 2.214 178.289 176.000 0.124 0.000 0.976 76 Q CA 0.814 56.519 55.803 -0.163 0.000 0.858 76 Q CB 0.047 28.540 28.738 -0.410 0.000 0.907 76 Q HN 0.187 nan 8.270 nan 0.000 0.433 77 V N 1.023 120.985 119.914 0.080 0.000 2.358 77 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 77 V C 2.123 178.299 176.094 0.136 0.000 1.047 77 V CA 1.430 63.799 62.300 0.115 0.000 1.035 77 V CB -0.380 31.487 31.823 0.074 0.000 0.658 77 V HN 0.319 nan 8.190 nan 0.000 0.452 78 I N -0.387 120.247 120.570 0.107 0.000 2.264 78 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 78 I C 2.220 178.415 176.117 0.131 0.000 1.111 78 I CA 1.566 62.929 61.300 0.105 0.000 1.382 78 I CB -0.215 37.830 38.000 0.075 0.000 1.060 78 I HN 0.265 nan 8.210 nan 0.000 0.418 79 L N -0.416 120.910 121.223 0.173 0.000 2.095 79 L HA -0.140 4.199 4.340 -0.000 0.000 0.204 79 L C 2.430 179.422 176.870 0.204 0.000 1.080 79 L CA 1.025 55.988 54.840 0.205 0.000 0.759 79 L CB -0.426 41.820 42.059 0.311 0.000 0.914 79 L HN 0.226 nan 8.230 nan 0.000 0.439 80 L N -0.540 120.836 121.223 0.256 0.000 2.093 80 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 80 L C 2.799 179.853 176.870 0.308 0.000 1.085 80 L CA 1.164 56.150 54.840 0.244 0.000 0.755 80 L CB -0.393 41.814 42.059 0.246 0.000 0.904 80 L HN 0.161 nan 8.230 nan 0.000 0.435 81 R N -0.302 120.388 120.500 0.317 0.000 2.096 81 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 81 R C 2.373 178.786 176.300 0.188 0.000 1.127 81 R CA 1.274 57.661 56.100 0.478 0.000 0.968 81 R CB -0.370 30.146 30.300 0.359 0.000 0.861 81 R HN 0.357 nan 8.270 nan 0.000 0.440 82 A N 0.122 122.986 122.820 0.072 0.000 1.898 82 A HA 0.010 4.330 4.320 -0.000 0.000 0.214 82 A C 2.210 179.715 177.584 -0.133 0.000 1.183 82 A CA 1.460 53.456 52.037 -0.068 0.000 0.622 82 A CB -0.577 18.418 19.000 -0.008 0.000 0.824 82 A HN 0.437 nan 8.150 nan 0.000 0.444 83 G N -1.191 107.594 108.800 -0.025 0.000 2.683 83 G HA2 0.006 3.966 3.960 -0.000 0.000 0.213 83 G HA3 0.006 3.966 3.960 -0.000 0.000 0.213 83 G C 1.185 176.059 174.900 -0.044 0.000 1.142 83 G CA 0.802 45.873 45.100 -0.048 0.000 0.793 83 G HN 0.817 nan 8.290 nan 0.000 0.534 84 W N 2.670 123.958 121.300 -0.021 0.000 2.280 84 W HA -0.323 4.336 4.660 -0.001 0.000 0.332 84 W C 1.627 178.108 176.519 -0.064 0.000 1.300 84 W CA 1.577 58.899 57.345 -0.038 0.000 1.274 84 W CB -1.029 28.423 29.460 -0.014 0.000 1.141 84 W HN 0.210 nan 8.180 nan 0.000 0.474 85 N N 0.482 118.972 118.700 -0.349 0.000 2.120 85 N HA -0.217 4.522 4.740 -0.000 0.000 0.188 85 N C 1.680 177.114 175.510 -0.126 0.000 1.024 85 N CA 2.445 55.387 53.050 -0.180 0.000 0.852 85 N CB -0.580 37.639 38.487 -0.446 0.000 1.003 85 N HN 0.595 nan 8.380 nan 0.000 0.424 86 E N -0.341 119.752 120.200 -0.179 0.000 2.152 86 E HA -0.067 4.283 4.350 -0.000 0.000 0.192 86 E C 2.024 178.503 176.600 -0.202 0.000 0.983 86 E CA 0.604 56.899 56.400 -0.174 0.000 0.818 86 E CB -0.043 29.567 29.700 -0.149 0.000 0.758 86 E HN 0.380 nan 8.360 nan 0.000 0.467 87 L N 0.728 121.843 121.223 -0.180 0.000 2.056 87 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 87 L C 2.436 179.130 176.870 -0.294 0.000 1.078 87 L CA 0.934 55.620 54.840 -0.257 0.000 0.749 87 L CB -0.471 41.440 42.059 -0.247 0.000 0.901 87 L HN 0.160 nan 8.230 nan 0.000 0.433 88 L N -0.341 120.769 121.223 -0.188 0.000 2.012 88 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 88 L C 2.550 179.108 176.870 -0.520 0.000 1.073 88 L CA 1.504 56.237 54.840 -0.178 0.000 0.748 88 L CB -0.549 41.533 42.059 0.039 0.000 0.891 88 L HN 0.248 nan 8.230 nan 0.000 0.431 89 I N 0.052 120.249 120.570 -0.622 0.000 2.226 89 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 89 I C 2.868 178.440 176.117 -0.909 0.000 1.100 89 I CA 1.137 61.763 61.300 -1.123 0.000 1.374 89 I CB -0.469 37.221 38.000 -0.517 0.000 1.057 89 I HN 0.196 nan 8.210 nan 0.000 0.413 90 A N 0.247 122.766 122.820 -0.502 0.000 1.883 90 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 90 A C 2.496 179.893 177.584 -0.311 0.000 1.186 90 A CA 2.279 54.111 52.037 -0.342 0.000 0.624 90 A CB -0.803 18.036 19.000 -0.268 0.000 0.822 90 A HN 0.385 nan 8.150 nan 0.000 0.444 91 S N -0.052 115.439 115.700 -0.349 0.000 2.351 91 S HA -0.187 4.283 4.470 -0.000 0.000 0.220 91 S C 1.673 176.222 174.600 -0.085 0.000 1.035 91 S CA 1.885 59.948 58.200 -0.228 0.000 1.031 91 S CB -0.701 62.366 63.200 -0.222 0.000 0.928 91 S HN 0.890 nan 8.310 nan 0.000 0.433 92 F N 1.858 121.773 119.950 -0.057 0.000 2.407 92 F HA 0.203 4.730 4.527 -0.000 0.000 0.299 92 F C 2.093 177.872 175.800 -0.035 0.000 1.097 92 F CA 0.420 58.397 58.000 -0.038 0.000 1.422 92 F CB -1.262 37.715 39.000 -0.039 0.000 1.067 92 F HN 0.005 nan 8.300 nan 0.000 0.539 93 S N -0.195 115.538 115.700 0.054 0.000 2.368 93 S HA -0.210 4.260 4.470 -0.000 0.000 0.224 93 S C 2.056 176.692 174.600 0.059 0.000 1.029 93 S CA 1.331 59.569 58.200 0.063 0.000 0.988 93 S CB -0.772 62.379 63.200 -0.080 0.000 0.838 93 S HN 0.637 nan 8.310 nan 0.000 0.462 94 H N 2.038 121.083 119.070 -0.042 0.000 2.363 94 H HA 0.015 4.571 4.556 -0.000 0.000 0.301 94 H C 2.310 177.637 175.328 -0.003 0.000 1.074 94 H CA 1.556 57.586 56.048 -0.031 0.000 1.354 94 H CB 0.004 29.733 29.762 -0.057 0.000 1.397 94 H HN 0.404 nan 8.280 nan 0.000 0.516 95 R N -0.095 120.481 120.500 0.126 0.000 2.237 95 R HA 0.017 4.357 4.340 -0.000 0.000 0.219 95 R C 1.655 177.971 176.300 0.027 0.000 1.080 95 R CA 1.293 57.436 56.100 0.073 0.000 0.995 95 R CB -0.141 30.209 30.300 0.084 0.000 0.875 95 R HN -0.017 nan 8.270 nan 0.000 0.462 96 S N 0.366 116.091 115.700 0.042 0.000 2.562 96 S HA 0.063 4.533 4.470 -0.000 0.000 0.221 96 S C 1.649 176.247 174.600 -0.003 0.000 0.975 96 S CA 0.309 58.534 58.200 0.040 0.000 0.918 96 S CB 0.397 63.641 63.200 0.074 0.000 0.772 96 S HN 0.132 nan 8.310 nan 0.000 0.531 97 V N 1.695 121.566 119.914 -0.070 0.000 2.490 97 V HA -0.148 3.972 4.120 -0.000 0.000 0.250 97 V C 2.200 178.255 176.094 -0.065 0.000 1.061 97 V CA 1.654 63.892 62.300 -0.104 0.000 1.064 97 V CB -0.727 30.951 31.823 -0.240 0.000 0.670 97 V HN 0.439 nan 8.190 nan 0.000 0.461 98 S N -0.459 115.206 115.700 -0.058 0.000 2.465 98 S HA -0.056 4.414 4.470 -0.000 0.000 0.241 98 S C 0.674 175.260 174.600 -0.023 0.000 1.000 98 S CA 1.118 59.295 58.200 -0.037 0.000 0.964 98 S CB -0.303 62.876 63.200 -0.035 0.000 0.763 98 S HN 0.578 nan 8.310 nan 0.000 0.512 99 V N -1.139 118.772 119.914 -0.004 0.000 3.019 99 V HA 0.439 4.558 4.120 -0.000 0.000 0.317 99 V C 1.017 177.158 176.094 0.078 0.000 1.094 99 V CA -1.003 61.313 62.300 0.026 0.000 1.000 99 V CB 1.641 33.468 31.823 0.007 0.000 1.060 99 V HN 0.043 nan 8.190 nan 0.000 0.443 100 Q N 0.812 120.675 119.800 0.104 0.000 1.985 100 Q HA -0.135 4.205 4.340 -0.000 0.000 0.207 100 Q C 0.196 176.274 176.000 0.130 0.000 0.996 100 Q CA 2.616 58.482 55.803 0.105 0.000 0.851 100 Q CB 0.111 28.913 28.738 0.106 0.000 0.921 100 Q HN 0.975 nan 8.270 nan 0.000 0.418 101 D N -2.869 117.656 120.400 0.208 0.000 2.583 101 D HA 0.535 5.175 4.640 -0.000 0.000 0.248 101 D C -0.928 175.530 176.300 0.264 0.000 1.209 101 D CA 0.817 54.944 54.000 0.212 0.000 0.848 101 D CB 1.752 42.668 40.800 0.193 0.000 1.431 101 D HN 0.497 nan 8.370 nan 0.000 0.436 102 G N 0.054 108.965 108.800 0.184 0.000 2.549 102 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.404 102 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.404 102 G C -1.182 173.701 174.900 -0.029 0.000 1.292 102 G CA -0.357 44.760 45.100 0.027 0.000 0.935 102 G HN 0.602 nan 8.290 nan 0.000 0.512 103 I N 0.255 120.738 120.570 -0.146 0.000 2.466 103 I HA 0.450 4.620 4.170 -0.000 0.000 0.289 103 I C 0.219 176.368 176.117 0.053 0.000 1.026 103 I CA -0.689 60.553 61.300 -0.096 0.000 1.078 103 I CB 1.828 39.639 38.000 -0.315 0.000 1.249 103 I HN 0.463 nan 8.210 nan 0.000 0.429 104 L N 6.933 128.235 121.223 0.132 0.000 2.276 104 L HA 0.486 4.826 4.340 -0.000 0.000 0.286 104 L C -0.514 176.357 176.870 0.003 0.000 1.061 104 L CA -0.370 54.533 54.840 0.105 0.000 0.807 104 L CB 0.963 43.041 42.059 0.031 0.000 1.177 104 L HN 0.446 nan 8.230 nan 0.000 0.429 105 L N 2.630 123.834 121.223 -0.033 0.000 2.332 105 L HA 0.477 4.817 4.340 -0.000 0.000 0.269 105 L C 1.335 178.210 176.870 0.007 0.000 1.016 105 L CA -0.476 54.336 54.840 -0.047 0.000 0.809 105 L CB 1.505 43.496 42.059 -0.112 0.000 1.280 105 L HN 0.697 nan 8.230 nan 0.000 0.447 106 A N 0.081 122.918 122.820 0.029 0.000 2.032 106 A HA -0.191 4.129 4.320 -0.000 0.000 0.221 106 A C 2.080 179.670 177.584 0.010 0.000 1.165 106 A CA 2.321 54.373 52.037 0.025 0.000 0.645 106 A CB -1.005 18.013 19.000 0.029 0.000 0.807 106 A HN 0.930 nan 8.150 nan 0.000 0.453 107 T N -4.362 110.195 114.554 0.004 0.000 2.995 107 T HA 0.320 4.670 4.350 -0.000 0.000 0.269 107 T C 1.503 176.204 174.700 0.002 0.000 1.091 107 T CA 1.338 63.439 62.100 0.001 0.000 1.128 107 T CB -0.182 68.685 68.868 -0.002 0.000 0.891 107 T HN 1.734 nan 8.240 nan 0.000 0.492 108 G N 0.729 109.531 108.800 0.003 0.000 2.163 108 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.213 108 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.213 108 G C -0.156 174.754 174.900 0.016 0.000 0.991 108 G CA -0.087 45.015 45.100 0.003 0.000 0.653 108 G HN 0.665 nan 8.290 nan 0.000 0.518 109 L N 2.148 123.379 121.223 0.013 0.000 2.325 109 L HA 0.431 4.771 4.340 -0.000 0.000 0.284 109 L C 0.540 177.437 176.870 0.046 0.000 1.089 109 L CA -0.680 54.172 54.840 0.020 0.000 0.836 109 L CB 0.425 42.480 42.059 -0.008 0.000 1.184 109 L HN 0.325 nan 8.230 nan 0.000 0.444 110 H N 4.701 123.726 119.070 -0.075 0.000 2.556 110 H HA 0.404 4.960 4.556 0.000 0.000 0.310 110 H C -1.211 173.978 175.328 -0.232 0.000 1.057 110 H CA -0.843 55.115 56.048 -0.150 0.000 1.264 110 H CB 1.257 30.950 29.762 -0.115 0.000 1.404 110 H HN 0.331 nan 8.280 nan 0.000 0.462 111 V N 6.500 126.147 119.914 -0.446 0.000 2.459 111 V HA 0.213 4.333 4.120 -0.000 0.000 0.295 111 V C -0.016 175.805 176.094 -0.455 0.000 1.029 111 V CA -0.805 61.298 62.300 -0.328 0.000 0.874 111 V CB 1.533 33.316 31.823 -0.067 0.000 0.985 111 V HN 0.802 nan 8.190 nan 0.000 0.438 112 H N 3.294 122.265 119.070 -0.166 0.000 2.616 112 H HA 0.501 5.057 4.556 -0.000 0.000 0.353 112 H C 1.422 176.466 175.328 -0.474 0.000 1.170 112 H CA -0.062 55.888 56.048 -0.163 0.000 1.212 112 H CB 1.626 31.300 29.762 -0.146 0.000 1.653 112 H HN 0.600 nan 8.280 nan 0.000 0.537 113 R N 1.322 121.608 120.500 -0.355 0.000 2.190 113 R HA -0.220 4.120 4.340 -0.000 0.000 0.255 113 R C 2.208 178.329 176.300 -0.299 0.000 1.143 113 R CA 2.668 58.435 56.100 -0.555 0.000 0.965 113 R CB -1.739 nan 30.300 nan 0.000 0.889 113 R HN 0.570 nan 8.270 nan 0.000 0.448 114 S N 0.027 115.636 115.700 -0.152 0.000 2.387 114 S HA -0.071 4.399 4.470 -0.000 0.000 0.226 114 S C 2.243 176.788 174.600 -0.093 0.000 1.026 114 S CA 1.219 59.366 58.200 -0.088 0.000 0.972 114 S CB -0.022 63.130 63.200 -0.079 0.000 0.814 114 S HN 0.703 nan 8.310 nan 0.000 0.477 115 S N 1.171 116.792 115.700 -0.131 0.000 2.507 115 S HA 0.105 4.574 4.470 -0.000 0.000 0.235 115 S C 1.827 176.329 174.600 -0.163 0.000 0.988 115 S CA 0.719 58.850 58.200 -0.115 0.000 0.944 115 S CB -0.119 63.029 63.200 -0.086 0.000 0.762 115 S HN 0.578 nan 8.310 nan 0.000 0.526 116 A N 0.663 123.306 122.820 -0.294 0.000 1.942 116 A HA 0.111 4.431 4.320 -0.000 0.000 0.209 116 A C 1.780 179.235 177.584 -0.216 0.000 1.214 116 A CA 0.272 52.124 52.037 -0.308 0.000 0.686 116 A CB -0.520 18.097 19.000 -0.638 0.000 0.871 116 A HN 0.445 nan 8.150 nan 0.000 0.460 117 H N 1.111 120.058 119.070 -0.204 0.000 2.353 117 H HA -0.083 4.472 4.556 -0.000 0.000 0.300 117 H C 2.010 177.290 175.328 -0.081 0.000 1.090 117 H CA 1.890 57.867 56.048 -0.118 0.000 1.327 117 H CB -0.012 29.684 29.762 -0.111 0.000 1.383 117 H HN 0.591 nan 8.280 nan 0.000 0.508 118 S N -0.173 115.545 115.700 0.031 0.000 2.701 118 S HA 0.289 4.759 4.470 -0.000 0.000 0.220 118 S C 1.443 176.030 174.600 -0.021 0.000 0.954 118 S CA 0.272 58.472 58.200 0.001 0.000 0.936 118 S CB 0.342 63.537 63.200 -0.008 0.000 0.777 118 S HN 0.411 nan 8.310 nan 0.000 0.518 119 A N 0.329 123.125 122.820 -0.040 0.000 2.545 119 A HA 0.705 5.025 4.320 -0.000 0.000 0.263 119 A C 1.421 178.978 177.584 -0.045 0.000 1.202 119 A CA 0.029 52.042 52.037 -0.040 0.000 0.959 119 A CB -0.426 18.547 19.000 -0.044 0.000 1.124 119 A HN 1.255 nan 8.150 nan 0.000 0.543 120 G N -0.548 108.218 108.800 -0.055 0.000 2.155 120 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.257 120 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.257 120 G C 0.640 175.498 174.900 -0.070 0.000 0.983 120 G CA 0.920 45.987 45.100 -0.056 0.000 0.676 120 G HN 1.758 nan 8.290 nan 0.000 0.528 121 V N -3.019 116.840 119.914 -0.092 0.000 2.838 121 V HA 0.743 4.863 4.120 -0.000 0.000 0.363 121 V C 1.568 177.600 176.094 -0.104 0.000 1.324 121 V CA 0.865 63.128 62.300 -0.061 0.000 1.220 121 V CB 0.100 31.924 31.823 0.002 0.000 1.328 121 V HN 0.738 nan 8.190 nan 0.000 0.595 122 G N 1.788 110.401 108.800 -0.311 0.000 2.421 122 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.217 122 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.217 122 G C 1.587 176.318 174.900 -0.282 0.000 1.143 122 G CA 1.395 46.111 45.100 -0.641 0.000 0.784 122 G HN 0.798 nan 8.290 nan 0.000 0.541 123 S N 1.217 116.820 115.700 -0.161 0.000 2.354 123 S HA -0.180 4.290 4.470 -0.000 0.000 0.219 123 S C 2.331 176.951 174.600 0.032 0.000 1.035 123 S CA 1.370 59.555 58.200 -0.025 0.000 1.037 123 S CB -0.538 62.653 63.200 -0.015 0.000 0.956 123 S HN 0.249 nan 8.310 nan 0.000 0.428 124 I N 1.049 121.640 120.570 0.034 0.000 2.264 124 I HA -0.052 4.118 4.170 -0.000 0.000 0.248 124 I C 2.069 178.236 176.117 0.084 0.000 1.111 124 I CA 0.983 62.315 61.300 0.053 0.000 1.382 124 I CB -0.713 37.317 38.000 0.050 0.000 1.060 124 I HN 0.335 nan 8.210 nan 0.000 0.418 125 F N 1.503 121.431 119.950 -0.038 0.000 2.095 125 F HA -0.285 4.241 4.527 -0.000 0.000 0.298 125 F C 2.241 178.042 175.800 0.002 0.000 1.104 125 F CA 2.244 60.228 58.000 -0.026 0.000 1.232 125 F CB -0.537 38.423 39.000 -0.067 0.000 0.987 125 F HN 0.154 nan 8.300 nan 0.000 0.475 126 D N 0.144 120.718 120.400 0.289 0.000 2.144 126 D HA -0.168 4.472 4.640 -0.000 0.000 0.199 126 D C 2.610 178.949 176.300 0.064 0.000 0.984 126 D CA 1.743 55.862 54.000 0.199 0.000 0.834 126 D CB -0.408 40.508 40.800 0.193 0.000 0.955 126 D HN 0.384 nan 8.370 nan 0.000 0.465 127 R N 0.842 121.367 120.500 0.040 0.000 2.115 127 R HA -0.026 4.314 4.340 -0.000 0.000 0.230 127 R C 2.458 178.744 176.300 -0.023 0.000 1.111 127 R CA 1.025 57.131 56.100 0.010 0.000 0.976 127 R CB -1.424 28.883 30.300 0.012 0.000 0.870 127 R HN 0.173 nan 8.270 nan 0.000 0.445 128 V N 0.930 120.811 119.914 -0.055 0.000 2.407 128 V HA -0.178 3.942 4.120 -0.000 0.000 0.248 128 V C 2.536 178.571 176.094 -0.098 0.000 1.055 128 V CA 1.793 64.046 62.300 -0.078 0.000 1.049 128 V CB -0.380 31.392 31.823 -0.084 0.000 0.662 128 V HN 0.503 nan 8.190 nan 0.000 0.455 129 L N 0.131 121.273 121.223 -0.133 0.000 2.044 129 L HA -0.126 4.214 4.340 -0.000 0.000 0.205 129 L C 2.836 179.688 176.870 -0.031 0.000 1.075 129 L CA 2.072 56.858 54.840 -0.091 0.000 0.747 129 L CB -0.760 41.259 42.059 -0.067 0.000 0.903 129 L HN 0.587 nan 8.230 nan 0.000 0.435 130 T N -3.543 111.005 114.554 -0.011 0.000 2.809 130 T HA -0.135 4.214 4.350 -0.000 0.000 0.260 130 T C 1.605 176.298 174.700 -0.012 0.000 1.039 130 T CA 0.958 63.057 62.100 -0.000 0.000 1.141 130 T CB -0.239 68.637 68.868 0.014 0.000 0.869 130 T HN 0.297 nan 8.240 nan 0.000 0.437 131 E N 0.466 120.655 120.200 -0.019 0.000 2.230 131 E HA 0.205 4.555 4.350 -0.000 0.000 0.192 131 E C 1.886 178.466 176.600 -0.033 0.000 0.987 131 E CA 0.542 56.927 56.400 -0.025 0.000 0.841 131 E CB 0.083 29.767 29.700 -0.026 0.000 0.783 131 E HN 0.516 nan 8.360 nan 0.000 0.481 132 L N -1.142 120.058 121.223 -0.038 0.000 2.738 132 L HA 0.062 4.402 4.340 -0.000 0.000 0.175 132 L C 2.166 179.015 176.870 -0.035 0.000 1.125 132 L CA 0.086 54.901 54.840 -0.043 0.000 0.857 132 L CB -0.321 41.702 42.059 -0.061 0.000 1.300 132 L HN -0.086 nan 8.230 nan 0.000 0.499 133 V N -0.149 119.743 119.914 -0.036 0.000 2.233 133 V HA -0.309 3.811 4.120 -0.000 0.000 0.247 133 V C 2.693 178.767 176.094 -0.033 0.000 1.050 133 V CA 2.361 64.641 62.300 -0.034 0.000 1.010 133 V CB -0.518 31.285 31.823 -0.032 0.000 0.637 133 V HN 0.460 nan 8.190 nan 0.000 0.444 134 S N -0.841 114.844 115.700 -0.023 0.000 2.392 134 S HA -0.257 4.213 4.470 -0.000 0.000 0.232 134 S C 2.007 176.595 174.600 -0.021 0.000 1.041 134 S CA 1.736 59.927 58.200 -0.016 0.000 1.026 134 S CB -0.201 62.994 63.200 -0.007 0.000 0.845 134 S HN 0.550 nan 8.310 nan 0.000 0.465 135 K N 0.403 120.789 120.400 -0.024 0.000 2.098 135 K HA 0.163 4.483 4.320 -0.000 0.000 0.203 135 K C 2.154 178.739 176.600 -0.026 0.000 1.051 135 K CA 0.800 57.072 56.287 -0.024 0.000 0.957 135 K CB -0.541 31.944 32.500 -0.026 0.000 0.738 135 K HN 0.471 nan 8.250 nan 0.000 0.447 136 M N 1.623 121.208 119.600 -0.025 0.000 2.202 136 M HA -0.182 4.298 4.480 -0.000 0.000 0.262 136 M C 2.221 178.490 176.300 -0.051 0.000 1.063 136 M CA 1.743 57.031 55.300 -0.020 0.000 1.097 136 M CB -0.385 32.208 32.600 -0.012 0.000 1.382 136 M HN 0.125 nan 8.290 nan 0.000 0.413 137 K N -0.590 119.775 120.400 -0.059 0.000 2.186 137 K HA -0.055 4.265 4.320 -0.000 0.000 0.202 137 K C 1.318 177.900 176.600 -0.030 0.000 1.052 137 K CA 1.030 57.285 56.287 -0.054 0.000 0.965 137 K CB -0.217 32.252 32.500 -0.050 0.000 0.746 137 K HN 0.131 nan 8.250 nan 0.000 0.457 138 D N 2.083 122.468 120.400 -0.026 0.000 2.103 138 D HA -0.183 4.457 4.640 -0.000 0.000 0.190 138 D C 2.061 178.345 176.300 -0.027 0.000 0.997 138 D CA 2.239 56.227 54.000 -0.021 0.000 0.833 138 D CB -0.073 40.714 40.800 -0.020 0.000 0.961 138 D HN 0.518 nan 8.370 nan 0.000 0.447 139 M N -0.850 118.727 119.600 -0.037 0.000 2.595 139 M HA 0.095 4.574 4.480 -0.000 0.000 0.248 139 M C -0.141 176.120 176.300 -0.064 0.000 1.119 139 M CA 0.588 55.851 55.300 -0.063 0.000 1.079 139 M CB 0.213 32.768 32.600 -0.075 0.000 1.472 139 M HN -0.169 nan 8.290 nan 0.000 0.501 140 Q N 1.944 121.729 119.800 -0.025 0.000 2.463 140 Q HA -0.132 4.208 4.340 -0.000 0.000 0.299 140 Q C -0.206 175.829 176.000 0.057 0.000 1.353 140 Q CA 0.701 56.511 55.803 0.011 0.000 0.828 140 Q CB -1.689 27.072 28.738 0.038 0.000 1.157 140 Q HN 0.802 nan 8.270 nan 0.000 0.436 141 M N 1.716 121.356 119.600 0.067 0.000 2.239 141 M HA 0.091 4.571 4.480 -0.000 0.000 0.348 141 M C 0.332 176.831 176.300 0.331 0.000 1.239 141 M CA 0.627 56.022 55.300 0.157 0.000 1.114 141 M CB 0.440 33.134 32.600 0.157 0.000 1.641 141 M HN 0.274 nan 8.290 nan 0.000 0.453 142 D N 3.668 124.238 120.400 0.283 0.000 2.549 142 D HA 0.325 4.965 4.640 -0.000 0.000 0.270 142 D C 0.052 176.386 176.300 0.057 0.000 1.181 142 D CA -0.661 53.492 54.000 0.256 0.000 1.070 142 D CB 0.682 41.643 40.800 0.267 0.000 1.154 142 D HN 0.461 nan 8.370 nan 0.000 0.602 143 K N -0.570 119.837 120.400 0.012 0.000 2.155 143 K HA 0.035 4.355 4.320 -0.000 0.000 0.203 143 K C 1.978 178.510 176.600 -0.114 0.000 1.052 143 K CA 0.856 57.076 56.287 -0.111 0.000 0.948 143 K CB -0.199 32.286 32.500 -0.026 0.000 0.728 143 K HN 0.282 nan 8.250 nan 0.000 0.448 144 S N 0.690 116.318 115.700 -0.120 0.000 2.383 144 S HA -0.102 4.368 4.470 -0.000 0.000 0.227 144 S C 1.584 176.022 174.600 -0.270 0.000 1.026 144 S CA 1.160 59.206 58.200 -0.257 0.000 0.981 144 S CB -0.102 62.762 63.200 -0.559 0.000 0.818 144 S HN 0.349 nan 8.310 nan 0.000 0.472 145 E N 0.574 120.658 120.200 -0.193 0.000 2.076 145 E HA -0.042 4.308 4.350 -0.000 0.000 0.190 145 E C 2.082 178.646 176.600 -0.061 0.000 0.979 145 E CA 0.594 56.948 56.400 -0.076 0.000 0.807 145 E CB -0.197 29.540 29.700 0.062 0.000 0.761 145 E HN 0.235 nan 8.360 nan 0.000 0.454 146 L N 0.970 122.113 121.223 -0.133 0.000 1.989 146 L HA -0.098 4.242 4.340 -0.000 0.000 0.211 146 L C 2.263 179.064 176.870 -0.115 0.000 1.071 146 L CA 2.257 56.979 54.840 -0.197 0.000 0.749 146 L CB -0.880 40.889 42.059 -0.485 0.000 0.890 146 L HN 0.131 nan 8.230 nan 0.000 0.431 147 G N -1.370 107.387 108.800 -0.072 0.000 2.469 147 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.219 147 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.219 147 G C 1.617 176.589 174.900 0.121 0.000 1.150 147 G CA 1.103 46.252 45.100 0.081 0.000 0.763 147 G HN 0.546 nan 8.290 nan 0.000 0.561 148 C N 0.036 119.364 119.300 0.048 0.000 2.453 148 C HA 0.114 4.574 4.460 -0.000 0.000 0.277 148 C C 2.946 178.003 174.990 0.112 0.000 1.262 148 C CA 0.542 59.611 59.018 0.086 0.000 1.718 148 C CB -1.020 26.761 27.740 0.068 0.000 2.031 148 C HN 0.447 nan 8.230 nan 0.000 0.480 149 L N 0.210 121.472 121.223 0.065 0.000 2.046 149 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 149 L C 2.925 179.816 176.870 0.035 0.000 1.077 149 L CA 1.491 56.357 54.840 0.043 0.000 0.747 149 L CB -0.699 41.356 42.059 -0.006 0.000 0.896 149 L HN 0.350 nan 8.230 nan 0.000 0.432 150 R N -0.045 120.467 120.500 0.019 0.000 2.096 150 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 150 R C 2.353 178.772 176.300 0.197 0.000 1.127 150 R CA 1.385 57.489 56.100 0.006 0.000 0.968 150 R CB -0.489 29.694 30.300 -0.195 0.000 0.861 150 R HN 0.364 nan 8.270 nan 0.000 0.440 151 A N 1.182 124.150 122.820 0.248 0.000 1.930 151 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 151 A C 2.158 179.807 177.584 0.108 0.000 1.175 151 A CA 0.982 53.074 52.037 0.091 0.000 0.627 151 A CB -0.360 18.684 19.000 0.075 0.000 0.815 151 A HN 0.148 nan 8.150 nan 0.000 0.443 152 I N -0.597 120.080 120.570 0.179 0.000 2.142 152 I HA -0.229 3.941 4.170 -0.000 0.000 0.240 152 I C 2.389 178.596 176.117 0.150 0.000 1.078 152 I CA 1.213 62.643 61.300 0.216 0.000 1.343 152 I CB -0.380 37.742 38.000 0.202 0.000 1.046 152 I HN 0.151 nan 8.210 nan 0.000 0.405 153 V N 0.792 120.752 119.914 0.078 0.000 2.278 153 V HA -0.325 3.795 4.120 -0.000 0.000 0.251 153 V C 2.426 178.542 176.094 0.036 0.000 1.062 153 V CA 2.173 64.493 62.300 0.033 0.000 1.038 153 V CB -0.637 31.173 31.823 -0.021 0.000 0.646 153 V HN 0.392 nan 8.190 nan 0.000 0.447 154 L N -0.836 120.390 121.223 0.005 0.000 2.017 154 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 154 L C 1.110 177.960 176.870 -0.034 0.000 1.073 154 L CA 1.770 56.562 54.840 -0.080 0.000 0.745 154 L CB -0.486 41.404 42.059 -0.282 0.000 0.894 154 L HN 0.246 nan 8.230 nan 0.000 0.432 155 F N 1.282 121.308 119.950 0.127 0.000 2.652 155 F HA 0.235 4.762 4.527 -0.000 0.000 0.352 155 F C 0.428 176.288 175.800 0.100 0.000 1.259 155 F CA -0.688 57.388 58.000 0.127 0.000 1.249 155 F CB -1.261 37.803 39.000 0.107 0.000 1.628 155 F HN 0.147 nan 8.300 nan 0.000 0.654 156 N N 4.410 123.257 118.700 0.245 0.000 2.501 156 N HA 0.275 5.015 4.740 -0.000 0.000 0.245 156 N C -1.816 173.773 175.510 0.132 0.000 0.974 156 N CA -2.491 50.651 53.050 0.154 0.000 0.941 156 N CB 1.431 39.975 38.487 0.095 0.000 1.122 156 N HN -0.005 nan 8.380 nan 0.000 0.507 157 P HA 0.009 nan 4.420 nan 0.000 0.230 157 P C -0.243 177.092 177.300 0.059 0.000 1.158 157 P CA 0.825 63.975 63.100 0.082 0.000 0.769 157 P CB 0.569 32.312 31.700 0.071 0.000 0.807 158 D N -0.164 120.268 120.400 0.053 0.000 2.350 158 D HA 0.114 4.754 4.640 -0.000 0.000 0.213 158 D C 0.831 177.149 176.300 0.030 0.000 1.031 158 D CA 0.067 54.087 54.000 0.035 0.000 0.861 158 D CB -0.036 40.780 40.800 0.026 0.000 0.926 158 D HN 0.076 nan 8.370 nan 0.000 0.520 159 A N 1.950 124.794 122.820 0.041 0.000 2.515 159 A HA 0.055 4.375 4.320 -0.000 0.000 0.263 159 A C 0.403 178.007 177.584 0.033 0.000 1.096 159 A CA -0.217 51.842 52.037 0.037 0.000 0.769 159 A CB -0.273 18.762 19.000 0.057 0.000 1.040 159 A HN 0.084 nan 8.150 nan 0.000 0.505 160 K N 2.539 122.953 120.400 0.023 0.000 2.484 160 K HA 0.387 4.707 4.320 -0.000 0.000 0.280 160 K C 0.989 177.606 176.600 0.027 0.000 1.013 160 K CA 0.359 56.659 56.287 0.021 0.000 1.029 160 K CB 0.098 32.607 32.500 0.015 0.000 0.902 160 K HN 1.615 nan 8.250 nan 0.000 0.481 161 G N 1.926 110.741 108.800 0.024 0.000 2.157 161 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.239 161 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.239 161 G C 0.011 174.925 174.900 0.025 0.000 0.982 161 G CA -0.285 44.829 45.100 0.024 0.000 0.650 161 G HN 0.485 nan 8.290 nan 0.000 0.527 162 L N 1.378 122.618 121.223 0.028 0.000 2.485 162 L HA 0.305 4.645 4.340 -0.000 0.000 0.275 162 L C 2.141 179.021 176.870 0.016 0.000 1.207 162 L CA 0.442 55.298 54.840 0.027 0.000 0.855 162 L CB 1.025 43.106 42.059 0.035 0.000 1.114 162 L HN 0.398 nan 8.230 nan 0.000 0.485 163 S N 1.056 116.762 115.700 0.010 0.000 2.406 163 S HA -0.023 4.447 4.470 -0.000 0.000 0.224 163 S C 0.809 175.409 174.600 0.000 0.000 1.030 163 S CA 0.248 58.450 58.200 0.003 0.000 0.958 163 S CB 0.031 63.229 63.200 -0.003 0.000 0.811 163 S HN 0.707 nan 8.310 nan 0.000 0.489 164 N N 1.756 120.455 118.700 -0.001 0.000 2.664 164 N HA 0.459 5.199 4.740 -0.000 0.000 0.257 164 N C -2.722 172.790 175.510 0.002 0.000 1.108 164 N CA -2.080 50.967 53.050 -0.004 0.000 0.822 164 N CB 1.730 40.207 38.487 -0.016 0.000 1.199 164 N HN -0.022 nan 8.380 nan 0.000 0.529 165 P HA -0.032 nan 4.420 nan 0.000 0.222 165 P C 0.859 178.164 177.300 0.008 0.000 1.147 165 P CA 0.947 64.058 63.100 0.019 0.000 0.790 165 P CB 0.504 32.217 31.700 0.021 0.000 0.780 166 S N -0.197 115.499 115.700 -0.007 0.000 2.368 166 S HA -0.146 4.324 4.470 -0.000 0.000 0.224 166 S C 1.819 176.392 174.600 -0.045 0.000 1.029 166 S CA 1.048 59.236 58.200 -0.021 0.000 0.988 166 S CB -0.753 62.433 63.200 -0.024 0.000 0.838 166 S HN 0.320 nan 8.310 nan 0.000 0.462 167 E N 0.640 120.811 120.200 -0.048 0.000 2.118 167 E HA -0.123 4.227 4.350 -0.000 0.000 0.195 167 E C 2.047 178.585 176.600 -0.103 0.000 0.992 167 E CA 1.271 57.624 56.400 -0.078 0.000 0.804 167 E CB -0.177 29.486 29.700 -0.062 0.000 0.741 167 E HN 0.308 nan 8.360 nan 0.000 0.458 168 V N 0.728 120.617 119.914 -0.043 0.000 2.283 168 V HA -0.201 3.919 4.120 -0.000 0.000 0.243 168 V C 2.259 178.329 176.094 -0.039 0.000 1.039 168 V CA 1.833 64.129 62.300 -0.008 0.000 1.016 168 V CB -0.482 31.407 31.823 0.110 0.000 0.650 168 V HN 0.168 nan 8.190 nan 0.000 0.449 169 E N 0.816 121.010 120.200 -0.008 0.000 2.130 169 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 169 E C 2.142 178.703 176.600 -0.066 0.000 0.998 169 E CA 2.192 58.592 56.400 0.001 0.000 0.806 169 E CB -0.501 29.210 29.700 0.018 0.000 0.738 169 E HN 0.610 nan 8.360 nan 0.000 0.459 170 T N 0.450 114.935 114.554 -0.115 0.000 2.737 170 T HA -0.081 4.269 4.350 -0.000 0.000 0.265 170 T C 1.818 176.362 174.700 -0.260 0.000 1.038 170 T CA 1.304 63.305 62.100 -0.166 0.000 1.144 170 T CB -0.226 68.548 68.868 -0.156 0.000 0.866 170 T HN 0.134 nan 8.240 nan 0.000 0.434 171 L N 0.599 121.601 121.223 -0.367 0.000 2.093 171 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 171 L C 2.835 179.415 176.870 -0.484 0.000 1.085 171 L CA 1.192 55.667 54.840 -0.608 0.000 0.755 171 L CB -0.519 40.812 42.059 -1.213 0.000 0.904 171 L HN 0.178 nan 8.230 nan 0.000 0.435 172 R N 0.880 121.221 120.500 -0.264 0.000 2.083 172 R HA -0.220 4.120 4.340 -0.000 0.000 0.237 172 R C 2.057 178.199 176.300 -0.263 0.000 1.137 172 R CA 1.940 58.035 56.100 -0.008 0.000 0.951 172 R CB -0.172 30.217 30.300 0.150 0.000 0.851 172 R HN 0.388 nan 8.270 nan 0.000 0.434 173 E N 0.108 120.044 120.200 -0.440 0.000 2.160 173 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 173 E C 1.988 178.151 176.600 -0.728 0.000 0.991 173 E CA 1.489 57.328 56.400 -0.935 0.000 0.810 173 E CB 0.063 29.503 29.700 -0.433 0.000 0.742 173 E HN 0.321 nan 8.360 nan 0.000 0.466 174 K N 0.081 120.252 120.400 -0.380 0.000 2.155 174 K HA -0.069 4.251 4.320 -0.000 0.000 0.203 174 K C 1.971 178.496 176.600 -0.125 0.000 1.052 174 K CA 0.572 56.727 56.287 -0.221 0.000 0.948 174 K CB 0.162 32.559 32.500 -0.171 0.000 0.728 174 K HN -0.051 nan 8.250 nan 0.000 0.448 175 V N 0.792 120.658 119.914 -0.080 0.000 2.323 175 V HA -0.247 3.873 4.120 -0.000 0.000 0.244 175 V C 2.071 178.253 176.094 0.146 0.000 1.041 175 V CA 1.723 64.071 62.300 0.080 0.000 1.025 175 V CB -0.587 31.360 31.823 0.207 0.000 0.656 175 V HN 0.386 nan 8.190 nan 0.000 0.451 176 Y N 0.361 120.761 120.300 0.167 0.000 2.395 176 Y HA 0.251 4.801 4.550 -0.000 0.000 0.293 176 Y C 2.355 178.336 175.900 0.135 0.000 1.123 176 Y CA 0.832 59.086 58.100 0.257 0.000 1.227 176 Y CB -0.775 37.893 38.460 0.347 0.000 1.012 176 Y HN 0.064 nan 8.280 nan 0.000 0.552 177 A N 1.439 124.313 122.820 0.091 0.000 1.859 177 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 177 A C 2.238 179.821 177.584 -0.002 0.000 1.198 177 A CA 2.753 54.802 52.037 0.020 0.000 0.629 177 A CB -1.558 17.402 19.000 -0.066 0.000 0.830 177 A HN 0.534 nan 8.150 nan 0.000 0.446 178 T N -0.154 114.411 114.554 0.020 0.000 2.699 178 T HA -0.182 4.167 4.350 -0.000 0.000 0.268 178 T C 1.828 176.584 174.700 0.093 0.000 1.036 178 T CA 1.753 63.882 62.100 0.048 0.000 1.147 178 T CB -0.391 68.507 68.868 0.049 0.000 0.862 178 T HN 0.379 nan 8.240 nan 0.000 0.446 179 L N 1.022 122.325 121.223 0.135 0.000 2.109 179 L HA 0.098 4.437 4.340 -0.000 0.000 0.207 179 L C 2.364 179.323 176.870 0.148 0.000 1.086 179 L CA 1.836 56.799 54.840 0.205 0.000 0.760 179 L CB -0.609 41.643 42.059 0.321 0.000 0.910 179 L HN 0.253 nan 8.230 nan 0.000 0.437 180 E N -0.280 119.789 120.200 -0.218 0.000 2.051 180 E HA -0.242 4.108 4.350 -0.000 0.000 0.192 180 E C 2.105 178.569 176.600 -0.226 0.000 0.991 180 E CA 1.199 57.162 56.400 -0.728 0.000 0.799 180 E CB -0.195 28.689 29.700 -1.359 0.000 0.748 180 E HN 0.609 nan 8.360 nan 0.000 0.449 181 A N 0.760 123.514 122.820 -0.111 0.000 1.873 181 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 181 A C 2.121 179.731 177.584 0.044 0.000 1.193 181 A CA 1.841 53.862 52.037 -0.026 0.000 0.629 181 A CB -1.315 17.683 19.000 -0.002 0.000 0.826 181 A HN 0.639 nan 8.150 nan 0.000 0.447 182 Y N 1.514 121.813 120.300 -0.002 0.000 2.139 182 Y HA -0.275 4.275 4.550 -0.000 0.000 0.282 182 Y C 2.555 178.499 175.900 0.073 0.000 1.179 182 Y CA 2.598 60.719 58.100 0.036 0.000 1.161 182 Y CB -0.737 37.765 38.460 0.069 0.000 0.970 182 Y HN 0.334 nan 8.280 nan 0.000 0.511 183 T N 0.794 115.483 114.554 0.226 0.000 2.867 183 T HA -0.120 4.230 4.350 -0.000 0.000 0.268 183 T C 1.687 176.445 174.700 0.096 0.000 1.057 183 T CA 1.395 63.640 62.100 0.242 0.000 1.136 183 T CB -0.066 68.995 68.868 0.323 0.000 0.874 183 T HN 0.237 nan 8.240 nan 0.000 0.466 184 K N 1.613 122.024 120.400 0.018 0.000 2.076 184 K HA 0.068 4.388 4.320 -0.000 0.000 0.204 184 K C 2.436 178.997 176.600 -0.064 0.000 1.051 184 K CA 0.939 57.221 56.287 -0.009 0.000 0.949 184 K CB -0.457 32.029 32.500 -0.023 0.000 0.726 184 K HN 0.471 nan 8.250 nan 0.000 0.443 185 Q N 0.864 120.593 119.800 -0.117 0.000 1.975 185 Q HA -0.192 4.148 4.340 -0.000 0.000 0.205 185 Q C 2.204 178.039 176.000 -0.274 0.000 0.990 185 Q CA 1.883 57.581 55.803 -0.176 0.000 0.845 185 Q CB -0.179 28.444 28.738 -0.192 0.000 0.913 185 Q HN 0.074 nan 8.270 nan 0.000 0.420 186 K N -0.281 119.830 120.400 -0.482 0.000 2.116 186 K HA -0.059 4.261 4.320 -0.000 0.000 0.203 186 K C -0.168 176.006 176.600 -0.710 0.000 1.052 186 K CA 0.928 56.780 56.287 -0.725 0.000 0.952 186 K CB 0.366 32.120 32.500 -1.244 0.000 0.729 186 K HN 0.150 nan 8.250 nan 0.000 0.446 187 Y N -0.310 119.907 120.300 -0.139 0.000 2.562 187 Y HA 0.313 4.863 4.550 0.000 0.000 0.363 187 Y C -2.160 173.721 175.900 -0.032 0.000 0.991 187 Y CA -2.423 55.645 58.100 -0.053 0.000 1.121 187 Y CB 1.321 39.777 38.460 -0.007 0.000 1.159 187 Y HN 0.096 nan 8.280 nan 0.000 0.651 188 P HA -0.188 nan 4.420 nan 0.000 0.220 188 P C 1.379 178.710 177.300 0.052 0.000 1.148 188 P CA 1.364 64.484 63.100 0.033 0.000 0.803 188 P CB 0.411 32.108 31.700 -0.005 0.000 0.782 189 E N 0.210 120.452 120.200 0.069 0.000 2.502 189 E HA -0.098 4.252 4.350 -0.000 0.000 0.194 189 E C 0.074 176.714 176.600 0.067 0.000 1.062 189 E CA 0.536 56.972 56.400 0.060 0.000 0.867 189 E CB -0.330 29.404 29.700 0.056 0.000 0.888 189 E HN 0.348 nan 8.360 nan 0.000 0.510 190 Q N 1.600 121.453 119.800 0.089 0.000 2.700 190 Q HA 0.229 4.569 4.340 -0.000 0.000 0.249 190 Q C -1.976 174.069 176.000 0.074 0.000 1.033 190 Q CA -1.827 54.017 55.803 0.069 0.000 0.804 190 Q CB 1.700 30.467 28.738 0.050 0.000 1.164 190 Q HN 0.059 nan 8.270 nan 0.000 0.500 191 P HA -0.139 nan 4.420 nan 0.000 0.217 191 P C 0.975 178.323 177.300 0.080 0.000 1.150 191 P CA 1.126 64.265 63.100 0.065 0.000 0.832 191 P CB 0.311 32.039 31.700 0.047 0.000 0.787 192 G N -0.476 108.360 108.800 0.060 0.000 2.985 192 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.209 192 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.209 192 G C 1.697 176.632 174.900 0.058 0.000 1.165 192 G CA -0.231 44.903 45.100 0.056 0.000 0.776 192 G HN 0.197 nan 8.290 nan 0.000 0.541 193 R N -0.542 120.002 120.500 0.074 0.000 2.096 193 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 193 R C 2.008 178.378 176.300 0.118 0.000 1.127 193 R CA 1.024 57.156 56.100 0.053 0.000 0.968 193 R CB -0.320 29.988 30.300 0.014 0.000 0.861 193 R HN 0.359 nan 8.270 nan 0.000 0.440 194 F N 0.974 120.943 119.950 0.033 0.000 2.075 194 F HA -0.146 4.381 4.527 0.000 0.000 0.297 194 F C 2.075 177.881 175.800 0.011 0.000 1.113 194 F CA 1.506 59.532 58.000 0.044 0.000 1.218 194 F CB -0.732 38.303 39.000 0.059 0.000 0.984 194 F HN 0.055 nan 8.300 nan 0.000 0.472 195 A N 0.465 123.189 122.820 -0.159 0.000 1.877 195 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 195 A C 2.344 179.814 177.584 -0.190 0.000 1.186 195 A CA 1.952 53.834 52.037 -0.258 0.000 0.620 195 A CB -1.031 17.909 19.000 -0.101 0.000 0.822 195 A HN 0.495 nan 8.150 nan 0.000 0.443 196 K N -0.252 120.090 120.400 -0.097 0.000 2.059 196 K HA -0.200 4.120 4.320 -0.000 0.000 0.212 196 K C 1.916 178.461 176.600 -0.092 0.000 1.050 196 K CA 1.856 58.097 56.287 -0.077 0.000 0.927 196 K CB -0.422 32.051 32.500 -0.046 0.000 0.714 196 K HN 0.467 nan 8.250 nan 0.000 0.447 197 L N 0.844 122.011 121.223 -0.093 0.000 1.971 197 L HA -0.243 4.097 4.340 -0.000 0.000 0.215 197 L C 2.518 179.307 176.870 -0.135 0.000 1.072 197 L CA 1.423 56.213 54.840 -0.083 0.000 0.758 197 L CB -0.450 41.593 42.059 -0.027 0.000 0.889 197 L HN 0.301 nan 8.230 nan 0.000 0.433 198 L N -0.604 120.469 121.223 -0.250 0.000 2.191 198 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 198 L C 2.199 178.965 176.870 -0.174 0.000 1.103 198 L CA 0.971 55.655 54.840 -0.260 0.000 0.769 198 L CB -0.323 41.473 42.059 -0.439 0.000 0.908 198 L HN 0.349 nan 8.230 nan 0.000 0.438 199 L N -0.778 120.355 121.223 -0.151 0.000 2.599 199 L HA -0.002 4.338 4.340 -0.000 0.000 0.230 199 L C 2.195 179.016 176.870 -0.081 0.000 1.141 199 L CA -0.101 54.675 54.840 -0.107 0.000 0.877 199 L CB -0.246 41.755 42.059 -0.095 0.000 1.009 199 L HN 0.175 nan 8.230 nan 0.000 0.447 200 R N -0.166 120.286 120.500 -0.079 0.000 2.240 200 R HA 0.103 4.443 4.340 -0.000 0.000 0.203 200 R C 1.955 178.216 176.300 -0.066 0.000 1.011 200 R CA 0.541 56.602 56.100 -0.064 0.000 1.007 200 R CB -0.119 30.147 30.300 -0.057 0.000 0.911 200 R HN 0.389 nan 8.270 nan 0.000 0.468 201 L N 0.608 121.788 121.223 -0.072 0.000 2.109 201 L HA -0.053 4.287 4.340 -0.000 0.000 0.207 201 L C -0.668 176.166 176.870 -0.061 0.000 1.086 201 L CA 1.033 55.833 54.840 -0.067 0.000 0.760 201 L CB -1.303 40.718 42.059 -0.063 0.000 0.910 201 L HN 0.054 nan 8.230 nan 0.000 0.437 202 P HA -0.167 nan 4.420 nan 0.000 0.215 202 P C 1.567 178.838 177.300 -0.049 0.000 1.157 202 P CA 1.702 64.772 63.100 -0.050 0.000 0.868 202 P CB 0.011 31.683 31.700 -0.047 0.000 0.788 203 A N -0.470 122.321 122.820 -0.049 0.000 1.892 203 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 203 A C 2.192 179.744 177.584 -0.054 0.000 1.188 203 A CA 1.803 53.812 52.037 -0.046 0.000 0.631 203 A CB -1.729 17.245 19.000 -0.044 0.000 0.822 203 A HN 0.181 nan 8.150 nan 0.000 0.447 204 L N -0.409 120.774 121.223 -0.066 0.000 2.046 204 L HA -0.138 4.201 4.340 -0.000 0.000 0.208 204 L C 2.440 179.261 176.870 -0.083 0.000 1.077 204 L CA 2.574 57.364 54.840 -0.084 0.000 0.747 204 L CB -0.540 41.461 42.059 -0.096 0.000 0.896 204 L HN 0.423 nan 8.230 nan 0.000 0.432 205 R N -0.780 119.677 120.500 -0.072 0.000 2.073 205 R HA -0.130 4.210 4.340 -0.000 0.000 0.234 205 R C 2.495 178.758 176.300 -0.061 0.000 1.134 205 R CA 1.926 57.984 56.100 -0.070 0.000 0.952 205 R CB -1.052 29.213 30.300 -0.058 0.000 0.850 205 R HN 0.459 nan 8.270 nan 0.000 0.433 206 S N -0.315 115.355 115.700 -0.050 0.000 2.353 206 S HA -0.066 4.404 4.470 -0.000 0.000 0.222 206 S C 1.865 176.445 174.600 -0.034 0.000 1.035 206 S CA 1.578 59.755 58.200 -0.038 0.000 1.025 206 S CB -0.274 62.907 63.200 -0.032 0.000 0.902 206 S HN 0.392 nan 8.310 nan 0.000 0.440 207 I N 0.980 121.527 120.570 -0.037 0.000 2.286 207 I HA -0.108 4.062 4.170 -0.000 0.000 0.248 207 I C 2.608 178.707 176.117 -0.029 0.000 1.115 207 I CA 1.004 62.287 61.300 -0.028 0.000 1.392 207 I CB -0.852 37.128 38.000 -0.034 0.000 1.065 207 I HN 0.413 nan 8.210 nan 0.000 0.418 208 G N 1.283 110.048 108.800 -0.059 0.000 2.476 208 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 208 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 208 G C 1.694 176.555 174.900 -0.064 0.000 1.164 208 G CA 0.736 45.790 45.100 -0.077 0.000 0.768 208 G HN 0.278 nan 8.290 nan 0.000 0.560 209 L N -0.475 120.713 121.223 -0.059 0.000 2.093 209 L HA 0.023 4.363 4.340 -0.000 0.000 0.208 209 L C 2.847 179.709 176.870 -0.014 0.000 1.085 209 L CA 1.077 55.889 54.840 -0.046 0.000 0.755 209 L CB -0.167 41.866 42.059 -0.043 0.000 0.904 209 L HN 0.061 nan 8.230 nan 0.000 0.435 210 K N -0.675 119.722 120.400 -0.005 0.000 2.211 210 K HA -0.076 4.244 4.320 -0.000 0.000 0.203 210 K C 2.015 178.637 176.600 0.037 0.000 1.050 210 K CA 0.946 57.242 56.287 0.014 0.000 0.945 210 K CB -0.558 31.948 32.500 0.010 0.000 0.732 210 K HN 0.269 nan 8.250 nan 0.000 0.451 211 C N 0.199 119.523 119.300 0.041 0.000 2.432 211 C HA 0.046 4.505 4.460 -0.000 0.000 0.282 211 C C 1.626 176.674 174.990 0.097 0.000 1.388 211 C CA 0.066 59.130 59.018 0.077 0.000 1.777 211 C CB -0.820 26.975 27.740 0.091 0.000 1.882 211 C HN 0.364 nan 8.230 nan 0.000 0.520 212 L N 1.369 122.633 121.223 0.068 0.000 2.869 212 L HA 0.027 4.367 4.340 -0.000 0.000 0.259 212 L C 1.724 178.689 176.870 0.159 0.000 1.162 212 L CA 0.733 55.630 54.840 0.095 0.000 0.975 212 L CB -0.766 41.315 42.059 0.037 0.000 1.217 212 L HN 0.509 nan 8.230 nan 0.000 0.418 213 E N -1.468 118.829 120.200 0.161 0.000 2.411 213 E HA 0.190 4.540 4.350 -0.000 0.000 0.204 213 E C 0.414 177.174 176.600 0.268 0.000 1.059 213 E CA -0.098 56.399 56.400 0.163 0.000 1.112 213 E CB -0.461 29.271 29.700 0.053 0.000 1.168 213 E HN 0.691 nan 8.360 nan 0.000 0.445 214 H N -0.459 118.642 119.070 0.053 0.000 4.711 214 H HA -0.203 4.353 4.556 0.001 0.000 0.061 214 H C 1.371 176.739 175.328 0.067 0.000 0.620 214 H CA 1.122 57.206 56.048 0.060 0.000 0.908 214 H CB -1.343 28.445 29.762 0.043 0.000 0.416 214 H HN 0.756 nan 8.280 nan 0.000 0.813 215 L N 0.046 121.383 121.223 0.190 0.000 3.737 215 L HA -0.183 4.157 4.340 -0.000 0.000 0.418 215 L C 0.016 176.946 176.870 0.099 0.000 1.216 215 L CA 1.792 56.704 54.840 0.121 0.000 0.915 215 L CB -2.206 39.926 42.059 0.122 0.000 1.834 215 L HN 0.587 nan 8.230 nan 0.000 0.943 216 F N -1.052 118.958 119.950 0.099 0.000 2.361 216 F HA 0.655 5.182 4.527 -0.000 0.000 0.364 216 F C 1.105 176.930 175.800 0.041 0.000 1.120 216 F CA -0.394 57.642 58.000 0.059 0.000 1.102 216 F CB 0.194 nan 39.000 nan 0.000 1.183 216 F HN 0.213 nan 8.300 nan 0.000 0.476 217 F N 1.488 121.446 119.950 0.013 0.000 2.693 217 F HA 0.524 5.051 4.527 -0.000 0.000 0.303 217 F C 0.450 176.248 175.800 -0.003 0.000 1.143 217 F CA -0.339 57.661 58.000 0.000 0.000 1.389 217 F CB -1.456 nan 39.000 nan 0.000 1.060 217 F HN 1.463 nan 8.300 nan 0.000 0.535 218 F N 0.359 120.311 119.950 0.004 0.000 2.610 218 F HA 0.746 5.273 4.527 -0.000 0.000 0.355 218 F C -0.209 175.597 175.800 0.011 0.000 1.140 218 F CA -1.084 56.918 58.000 0.003 0.000 1.037 218 F CB 0.127 39.127 39.000 -0.001 0.000 1.287 218 F HN 0.447 nan 8.300 nan 0.000 0.457 219 K N 3.120 123.527 120.400 0.012 0.000 2.419 219 K HA 0.954 5.274 4.320 -0.000 0.000 0.244 219 K C 0.802 177.410 176.600 0.012 0.000 1.045 219 K CA 0.393 56.691 56.287 0.018 0.000 1.004 219 K CB -0.179 32.333 32.500 0.020 0.000 1.376 219 K HN 2.737 nan 8.250 nan 0.000 0.460 220 L N 0.203 121.433 121.223 0.012 0.000 5.087 220 L HA -0.038 4.302 4.340 -0.000 0.000 0.053 220 L C 2.768 179.641 176.870 0.005 0.000 2.469 220 L CA 4.397 59.242 54.840 0.009 0.000 1.830 220 L CB -2.017 nan 42.059 nan 0.000 2.589 220 L HN 2.561 nan 8.230 nan 0.000 0.833 221 I N -2.655 117.918 120.570 0.005 0.000 5.508 221 I HA 0.207 4.377 4.170 -0.000 0.000 0.174 221 I C 1.861 177.979 176.117 0.002 0.000 1.811 221 I CA 1.948 63.250 61.300 0.003 0.000 1.866 221 I CB -2.177 35.824 38.000 0.002 0.000 3.340 221 I HN 2.795 nan 8.210 nan 0.000 0.193 222 G N 1.115 109.916 108.800 0.002 0.000 2.358 222 G HA2 0.529 4.489 3.960 -0.000 0.000 0.273 222 G HA3 0.529 4.489 3.960 -0.000 0.000 0.273 222 G C -0.381 174.520 174.900 0.001 0.000 1.215 222 G CA 0.724 45.825 45.100 0.001 0.000 0.910 222 G HN 0.853 nan 8.290 nan 0.000 0.467 223 D N 1.876 122.276 120.400 0.001 0.000 2.855 223 D HA 0.497 5.137 4.640 -0.000 0.000 0.241 223 D C -0.158 176.142 176.300 0.001 0.000 1.277 223 D CA -0.161 53.839 54.000 0.001 0.000 0.918 223 D CB 1.839 42.640 40.800 0.001 0.000 1.462 223 D HN 0.570 nan 8.370 nan 0.000 0.559 224 T N -0.131 114.424 114.554 0.001 0.000 2.770 224 T HA 0.690 5.040 4.350 -0.000 0.000 0.283 224 T C -0.407 174.294 174.700 0.001 0.000 0.988 224 T CA -0.091 62.009 62.100 0.001 0.000 0.957 224 T CB 1.213 nan 68.868 nan 0.000 0.930 224 T HN 0.498 nan 8.240 nan 0.000 0.443 225 P HA 0.168 nan 4.420 nan 0.000 0.534 225 P C 0.171 177.471 177.300 0.000 0.000 0.430 225 P CA 1.250 64.351 63.100 0.001 0.000 2.506 225 P CB -1.921 29.779 31.700 0.000 0.000 1.139 226 I N -1.804 118.766 120.570 0.000 0.000 2.466 226 I HA 0.823 4.993 4.170 -0.000 0.000 0.289 226 I C 0.160 176.278 176.117 0.000 0.000 1.026 226 I CA 1.238 62.538 61.300 0.000 0.000 1.078 226 I CB 1.022 39.022 38.000 0.000 0.000 1.249 226 I HN 1.412 nan 8.210 nan 0.000 0.429 227 D N 2.068 122.468 120.400 0.000 0.000 5.224 227 D HA 0.915 5.555 4.640 -0.000 0.000 0.369 227 D C 0.233 176.534 176.300 0.000 0.000 1.833 227 D CA 0.896 54.896 54.000 0.000 0.000 1.037 227 D CB -0.367 nan 40.800 nan 0.000 1.515 227 D HN 2.403 nan 8.370 nan 0.000 0.686 228 T N 0.000 114.554 114.554 0.000 0.000 3.816 228 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 228 T CA 0.000 62.100 62.100 0.001 0.000 1.349 228 T CB 0.000 68.868 68.868 0.000 0.000 0.612 228 T HN 0.000 nan 8.240 nan 0.000 0.658