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_A DATA FIRST_RESID 11 DATA SEQUENCE DMPVERILEA ELAVEXXXXX 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 IGDT 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 0.000 176.424 176.300 0.207 0.000 2.045 11 D CA 0.000 54.064 54.000 0.106 0.000 0.868 11 D CB 0.000 40.779 40.800 -0.035 0.000 0.688 12 M N 2.336 121.991 119.600 0.092 0.000 2.389 12 M HA 0.377 4.869 4.480 0.020 0.000 0.206 12 M C -2.901 173.436 176.300 0.062 0.000 0.976 12 M CA -1.504 53.855 55.300 0.099 0.000 0.648 12 M CB 1.615 34.248 32.600 0.055 0.000 1.474 12 M HN -0.348 nan 8.290 nan 0.000 0.398 13 P HA 0.102 nan 4.420 nan 0.000 0.271 13 P C 0.940 178.252 177.300 0.021 0.000 1.220 13 P CA -0.301 62.819 63.100 0.034 0.000 0.768 13 P CB 0.767 32.481 31.700 0.023 0.000 0.848 14 V N 2.583 122.509 119.914 0.020 0.000 2.407 14 V HA -0.262 3.870 4.120 0.020 0.000 0.248 14 V C 1.874 177.950 176.094 -0.031 0.000 1.055 14 V CA 1.822 64.108 62.300 -0.023 0.000 1.049 14 V CB -1.380 30.417 31.823 -0.044 0.000 0.662 14 V HN 0.455 nan 8.190 nan 0.000 0.455 15 E N 0.470 120.671 120.200 0.001 0.000 2.097 15 E HA -0.202 4.159 4.350 0.020 0.000 0.196 15 E C 2.410 179.004 176.600 -0.011 0.000 1.000 15 E CA 1.381 57.782 56.400 0.003 0.000 0.804 15 E CB -0.355 29.355 29.700 0.016 0.000 0.740 15 E HN 0.516 nan 8.360 nan 0.000 0.454 16 R N -0.055 120.435 120.500 -0.017 0.000 2.115 16 R HA -0.019 4.333 4.340 0.020 0.000 0.230 16 R C 2.350 178.617 176.300 -0.055 0.000 1.111 16 R CA 1.027 57.106 56.100 -0.035 0.000 0.976 16 R CB -0.299 29.978 30.300 -0.038 0.000 0.870 16 R HN 0.255 nan 8.270 nan 0.000 0.445 17 I N 0.747 121.290 120.570 -0.046 0.000 2.286 17 I HA -0.256 3.926 4.170 0.020 0.000 0.245 17 I C 2.489 178.596 176.117 -0.016 0.000 1.104 17 I CA 0.854 62.124 61.300 -0.050 0.000 1.397 17 I CB -0.163 37.822 38.000 -0.024 0.000 1.072 17 I HN 0.173 nan 8.210 nan 0.000 0.417 18 L N 0.785 121.993 121.223 -0.025 0.000 2.012 18 L HA -0.265 4.087 4.340 0.020 0.000 0.210 18 L C 2.509 179.388 176.870 0.015 0.000 1.073 18 L CA 1.946 56.782 54.840 -0.007 0.000 0.748 18 L CB -0.355 41.694 42.059 -0.016 0.000 0.891 18 L HN 0.321 nan 8.230 nan 0.000 0.431 19 E N -0.234 119.965 120.200 -0.001 0.000 2.085 19 E HA -0.260 4.101 4.350 0.020 0.000 0.194 19 E C 2.157 178.760 176.600 0.005 0.000 0.994 19 E CA 1.282 57.682 56.400 0.000 0.000 0.801 19 E CB -0.209 29.482 29.700 -0.015 0.000 0.743 19 E HN 0.619 nan 8.360 nan 0.000 0.453 20 A N 1.564 124.364 122.820 -0.034 0.000 1.917 20 A HA -0.260 4.072 4.320 0.020 0.000 0.219 20 A C 2.020 179.725 177.584 0.202 0.000 1.182 20 A CA 1.529 53.531 52.037 -0.059 0.000 0.633 20 A CB -0.338 18.429 19.000 -0.388 0.000 0.819 20 A HN 0.112 nan 8.150 nan 0.000 0.448 21 E N -0.067 120.265 120.200 0.219 0.000 2.046 21 E HA -0.084 4.278 4.350 0.020 0.000 0.190 21 E C 2.108 178.776 176.600 0.113 0.000 0.982 21 E CA 0.938 57.465 56.400 0.212 0.000 0.800 21 E CB -0.438 29.330 29.700 0.114 0.000 0.756 21 E HN 0.687 nan 8.360 nan 0.000 0.449 22 L N 0.513 121.781 121.223 0.076 0.000 2.141 22 L HA -0.093 4.259 4.340 0.020 0.000 0.209 22 L C 2.441 179.345 176.870 0.056 0.000 1.094 22 L CA 0.934 55.807 54.840 0.055 0.000 0.763 22 L CB -0.468 41.615 42.059 0.040 0.000 0.908 22 L HN 0.042 nan 8.230 nan 0.000 0.437 23 A N -0.068 122.791 122.820 0.065 0.000 2.066 23 A HA -0.065 4.267 4.320 0.020 0.000 0.218 23 A C 2.071 179.695 177.584 0.068 0.000 1.157 23 A CA 1.418 53.488 52.037 0.055 0.000 0.670 23 A CB -0.423 18.602 19.000 0.041 0.000 0.804 23 A HN 0.334 nan 8.150 nan 0.000 0.453 24 V N -2.757 117.214 119.914 0.095 0.000 3.621 24 V HA 0.162 4.294 4.120 0.020 0.000 0.285 24 V C 0.524 176.651 176.094 0.054 0.000 1.346 24 V CA -0.185 62.167 62.300 0.086 0.000 1.104 24 V CB -0.760 31.140 31.823 0.128 0.000 0.913 24 V HN 0.450 nan 8.190 nan 0.000 0.432 51 A N 0.406 123.219 122.820 -0.012 0.000 2.433 51 A HA 0.642 4.974 4.320 0.020 0.000 0.685 51 A C -0.512 177.062 177.584 -0.016 0.000 0.138 51 A CA 0.987 53.020 52.037 -0.007 0.000 0.028 51 A CB -1.728 nan 19.000 nan 0.000 3.971 51 A HN 3.135 nan 8.150 nan 0.000 0.548 52 D N 0.480 120.873 120.400 -0.012 0.000 2.663 52 D HA 1.098 5.750 4.640 0.020 0.000 0.233 52 D C 0.229 176.518 176.300 -0.017 0.000 1.240 52 D CA 1.468 55.456 54.000 -0.021 0.000 0.774 52 D CB 0.350 41.133 40.800 -0.028 0.000 1.443 52 D HN 2.975 nan 8.370 nan 0.000 0.441 53 K N -1.946 118.438 120.400 -0.027 0.000 5.203 53 K HA 0.319 4.650 4.320 0.020 0.000 0.375 53 K C 2.348 178.936 176.600 -0.020 0.000 1.724 53 K CA 3.803 60.072 56.287 -0.030 0.000 0.812 53 K CB -2.337 nan 32.500 nan 0.000 1.079 53 K HN 2.956 nan 8.250 nan 0.000 0.516 54 Q N -2.627 117.167 119.800 -0.011 0.000 2.414 54 Q HA -0.200 4.151 4.340 0.020 0.000 0.150 54 Q C 1.414 177.420 176.000 0.010 0.000 1.083 54 Q CA 2.880 58.685 55.803 0.004 0.000 1.241 54 Q CB -2.478 26.267 28.738 0.012 0.000 1.177 54 Q HN 1.986 nan 8.270 nan 0.000 0.985 55 L N 0.826 122.051 121.223 0.004 0.000 2.994 55 L HA 0.412 4.763 4.340 0.020 0.000 0.256 55 L C 2.387 179.261 176.870 0.008 0.000 1.315 55 L CA 0.738 55.585 54.840 0.012 0.000 1.143 55 L CB -1.299 40.770 42.059 0.015 0.000 1.530 55 L HN 0.735 nan 8.230 nan 0.000 0.422 56 F N -0.325 119.632 119.950 0.012 0.000 2.802 56 F HA -0.098 4.441 4.527 0.020 0.000 0.300 56 F C 2.382 178.209 175.800 0.043 0.000 1.168 56 F CA 1.113 59.127 58.000 0.023 0.000 1.433 56 F CB -0.900 38.110 39.000 0.018 0.000 1.115 56 F HN 0.476 nan 8.300 nan 0.000 0.582 57 T N -2.708 111.874 114.554 0.046 0.000 3.023 57 T HA -0.037 4.325 4.350 0.020 0.000 0.266 57 T C 1.924 176.684 174.700 0.101 0.000 1.093 57 T CA 1.335 63.475 62.100 0.066 0.000 1.129 57 T CB -0.482 68.414 68.868 0.047 0.000 0.899 57 T HN 0.407 nan 8.240 nan 0.000 0.491 58 L N 1.388 122.658 121.223 0.079 0.000 2.109 58 L HA 0.199 4.551 4.340 0.020 0.000 0.207 58 L C 2.515 179.482 176.870 0.161 0.000 1.086 58 L CA 1.221 56.127 54.840 0.109 0.000 0.760 58 L CB -0.624 41.477 42.059 0.070 0.000 0.910 58 L HN 0.191 nan 8.230 nan 0.000 0.437 59 V N -0.565 119.413 119.914 0.106 0.000 2.307 59 V HA -0.243 3.889 4.120 0.020 0.000 0.245 59 V C 2.511 178.656 176.094 0.084 0.000 1.045 59 V CA 1.830 64.186 62.300 0.094 0.000 1.024 59 V CB -0.747 31.123 31.823 0.079 0.000 0.651 59 V HN 0.496 nan 8.190 nan 0.000 0.449 60 E N -0.818 119.435 120.200 0.087 0.000 2.049 60 E HA -0.326 4.035 4.350 0.020 0.000 0.198 60 E C 2.009 178.652 176.600 0.072 0.000 1.007 60 E CA 2.333 58.776 56.400 0.073 0.000 0.809 60 E CB -0.259 29.486 29.700 0.075 0.000 0.749 60 E HN 0.693 nan 8.360 nan 0.000 0.450 61 W N 1.035 122.296 121.300 -0.065 0.000 2.317 61 W HA -0.277 4.395 4.660 0.020 0.000 0.318 61 W C 2.316 178.734 176.519 -0.167 0.000 1.227 61 W CA 2.820 60.104 57.345 -0.101 0.000 1.269 61 W CB -0.664 28.731 29.460 -0.109 0.000 1.155 61 W HN 0.155 nan 8.180 nan 0.000 0.484 62 A N 0.310 123.000 122.820 -0.217 0.000 1.940 62 A HA -0.235 4.097 4.320 0.020 0.000 0.219 62 A C 1.891 179.169 177.584 -0.508 0.000 1.176 62 A CA 2.156 53.739 52.037 -0.757 0.000 0.631 62 A CB -0.769 17.762 19.000 -0.782 0.000 0.814 62 A HN 0.431 nan 8.150 nan 0.000 0.446 63 K N -0.605 119.713 120.400 -0.136 0.000 2.147 63 K HA -0.078 4.254 4.320 0.020 0.000 0.205 63 K C 1.876 178.435 176.600 -0.068 0.000 1.049 63 K CA 1.321 57.630 56.287 0.035 0.000 0.936 63 K CB -0.116 32.417 32.500 0.055 0.000 0.722 63 K HN 0.406 nan 8.250 nan 0.000 0.446 64 R N 0.397 120.775 120.500 -0.203 0.000 2.313 64 R HA 0.106 4.458 4.340 0.020 0.000 0.199 64 R C 0.022 176.151 176.300 -0.285 0.000 0.958 64 R CA 0.121 56.096 56.100 -0.209 0.000 1.047 64 R CB 0.185 30.375 30.300 -0.184 0.000 0.955 64 R HN 0.048 nan 8.270 nan 0.000 0.481 65 I N 2.887 123.220 120.570 -0.395 0.000 2.371 65 I HA 0.183 4.365 4.170 0.020 0.000 0.290 65 I C -2.113 173.981 176.117 -0.039 0.000 1.028 65 I CA -3.269 57.837 61.300 -0.324 0.000 1.345 65 I CB 0.670 38.337 38.000 -0.555 0.000 1.407 65 I HN -0.299 nan 8.210 nan 0.000 0.501 66 P HA -0.045 nan 4.420 nan 0.000 0.263 66 P C 0.363 177.752 177.300 0.148 0.000 1.175 66 P CA 0.737 63.813 63.100 -0.041 0.000 0.761 66 P CB 0.080 31.789 31.700 0.016 0.000 0.794 67 H N -0.596 118.530 119.070 0.094 0.000 4.188 67 H HA -0.260 4.307 4.556 0.018 0.000 0.157 67 H C 1.171 176.590 175.328 0.152 0.000 0.845 67 H CA 1.345 57.434 56.048 0.069 0.000 1.246 67 H CB -2.033 27.714 29.762 -0.024 0.000 0.933 67 H HN 0.459 nan 8.280 nan 0.000 0.413 68 F N 2.180 122.291 119.950 0.268 0.000 2.171 68 F HA -0.106 4.436 4.527 0.024 0.000 0.300 68 F C 2.351 178.223 175.800 0.120 0.000 1.090 68 F CA 1.921 60.084 58.000 0.273 0.000 1.293 68 F CB -0.075 38.995 39.000 0.118 0.000 1.013 68 F HN 0.031 nan 8.300 nan 0.000 0.486 69 S N -0.319 115.429 115.700 0.081 0.000 2.515 69 S HA -0.099 4.383 4.470 0.020 0.000 0.231 69 S C 1.101 175.654 174.600 -0.079 0.000 0.987 69 S CA 0.842 59.021 58.200 -0.035 0.000 0.936 69 S CB -0.328 62.899 63.200 0.045 0.000 0.766 69 S HN 0.419 nan 8.310 nan 0.000 0.528 70 D N 0.899 121.271 120.400 -0.047 0.000 2.339 70 D HA 0.174 4.826 4.640 0.020 0.000 0.217 70 D C 0.271 176.532 176.300 -0.066 0.000 1.050 70 D CA 0.109 54.088 54.000 -0.035 0.000 0.856 70 D CB 0.149 40.961 40.800 0.019 0.000 0.922 70 D HN 0.347 nan 8.370 nan 0.000 0.518 71 L N 0.664 121.806 121.223 -0.136 0.000 2.418 71 L HA 0.124 4.476 4.340 0.020 0.000 0.265 71 L C 1.061 177.844 176.870 -0.145 0.000 1.143 71 L CA -0.203 54.546 54.840 -0.151 0.000 0.809 71 L CB 0.696 42.613 42.059 -0.237 0.000 1.124 71 L HN -0.216 nan 8.230 nan 0.000 0.456 72 T N 1.618 116.114 114.554 -0.097 0.000 2.903 72 T HA -0.085 4.277 4.350 0.020 0.000 0.299 72 T C 1.105 175.751 174.700 -0.090 0.000 1.041 72 T CA -0.073 61.983 62.100 -0.074 0.000 1.138 72 T CB 0.322 69.163 68.868 -0.046 0.000 1.040 72 T HN 0.360 nan 8.240 nan 0.000 0.524 73 L N 4.050 125.234 121.223 -0.064 0.000 2.079 73 L HA -0.075 4.277 4.340 0.020 0.000 0.210 73 L C 2.255 179.109 176.870 -0.028 0.000 1.081 73 L CA 1.875 56.685 54.840 -0.050 0.000 0.752 73 L CB -0.461 41.583 42.059 -0.025 0.000 0.896 73 L HN 0.662 nan 8.230 nan 0.000 0.433 74 E N -0.480 119.710 120.200 -0.017 0.000 2.051 74 E HA -0.206 4.155 4.350 0.020 0.000 0.192 74 E C 1.879 178.485 176.600 0.009 0.000 0.991 74 E CA 1.521 57.922 56.400 0.002 0.000 0.799 74 E CB -0.298 29.404 29.700 0.003 0.000 0.748 74 E HN 0.471 nan 8.360 nan 0.000 0.449 75 D N 0.295 120.689 120.400 -0.009 0.000 2.117 75 D HA -0.128 4.523 4.640 0.020 0.000 0.198 75 D C 1.883 178.187 176.300 0.006 0.000 0.982 75 D CA 0.865 54.867 54.000 0.004 0.000 0.828 75 D CB -0.263 40.530 40.800 -0.012 0.000 0.967 75 D HN 0.229 nan 8.370 nan 0.000 0.464 76 Q N 0.188 119.929 119.800 -0.099 0.000 2.077 76 Q HA -0.132 4.220 4.340 0.020 0.000 0.206 76 Q C 2.315 178.417 176.000 0.170 0.000 0.989 76 Q CA 1.088 56.820 55.803 -0.118 0.000 0.853 76 Q CB -0.132 28.433 28.738 -0.288 0.000 0.907 76 Q HN 0.183 nan 8.270 nan 0.000 0.418 77 V N 0.968 120.942 119.914 0.100 0.000 2.295 77 V HA -0.269 3.862 4.120 0.020 0.000 0.246 77 V C 2.175 178.347 176.094 0.130 0.000 1.049 77 V CA 1.617 63.986 62.300 0.115 0.000 1.024 77 V CB -0.480 31.384 31.823 0.068 0.000 0.648 77 V HN 0.338 nan 8.190 nan 0.000 0.447 78 I N -0.428 120.206 120.570 0.108 0.000 2.118 78 I HA -0.306 3.876 4.170 0.020 0.000 0.241 78 I C 2.351 178.557 176.117 0.148 0.000 1.070 78 I CA 1.785 63.152 61.300 0.111 0.000 1.327 78 I CB -0.325 37.726 38.000 0.085 0.000 1.034 78 I HN 0.255 nan 8.210 nan 0.000 0.405 79 L N -0.101 121.234 121.223 0.187 0.000 2.083 79 L HA -0.231 4.121 4.340 0.020 0.000 0.209 79 L C 2.516 179.518 176.870 0.220 0.000 1.083 79 L CA 1.292 56.269 54.840 0.227 0.000 0.752 79 L CB -0.510 41.760 42.059 0.350 0.000 0.899 79 L HN 0.310 nan 8.230 nan 0.000 0.433 80 L N -0.711 120.665 121.223 0.254 0.000 2.093 80 L HA -0.185 4.167 4.340 0.020 0.000 0.208 80 L C 2.735 179.766 176.870 0.269 0.000 1.085 80 L CA 1.117 56.093 54.840 0.227 0.000 0.755 80 L CB -0.290 41.900 42.059 0.219 0.000 0.904 80 L HN 0.167 nan 8.230 nan 0.000 0.435 81 R N -0.516 120.133 120.500 0.248 0.000 2.119 81 R HA -0.011 4.340 4.340 0.020 0.000 0.222 81 R C 2.239 178.738 176.300 0.332 0.000 1.088 81 R CA 1.111 57.407 56.100 0.327 0.000 0.984 81 R CB -0.200 30.220 30.300 0.201 0.000 0.884 81 R HN 0.302 nan 8.270 nan 0.000 0.447 82 A N -0.837 122.096 122.820 0.188 0.000 2.072 82 A HA 0.105 4.437 4.320 0.020 0.000 0.216 82 A C 1.863 179.458 177.584 0.018 0.000 1.156 82 A CA 1.282 53.376 52.037 0.094 0.000 0.701 82 A CB -0.076 18.974 19.000 0.083 0.000 0.816 82 A HN 0.433 nan 8.150 nan 0.000 0.458 83 G N -1.301 107.532 108.800 0.056 0.000 2.848 83 G HA2 0.046 4.017 3.960 0.020 0.000 0.213 83 G HA3 0.046 4.017 3.960 0.020 0.000 0.213 83 G C 1.332 176.191 174.900 -0.069 0.000 1.101 83 G CA 0.526 45.612 45.100 -0.024 0.000 0.778 83 G HN 0.710 nan 8.290 nan 0.000 0.536 84 W N 2.003 123.287 121.300 -0.025 0.000 2.308 84 W HA -0.243 4.430 4.660 0.022 0.000 0.301 84 W C 1.386 177.868 176.519 -0.062 0.000 1.220 84 W CA 1.145 58.464 57.345 -0.042 0.000 1.240 84 W CB -0.781 28.673 29.460 -0.010 0.000 1.142 84 W HN 0.249 nan 8.180 nan 0.000 0.521 85 N N 0.991 119.101 118.700 -0.983 0.000 2.080 85 N HA -0.191 4.560 4.740 0.020 0.000 0.189 85 N C 1.814 177.048 175.510 -0.460 0.000 1.036 85 N CA 2.527 54.995 53.050 -0.968 0.000 0.846 85 N CB -0.643 37.157 38.487 -1.146 0.000 1.015 85 N HN 0.303 nan 8.380 nan 0.000 0.423 86 E N -0.188 119.792 120.200 -0.367 0.000 2.110 86 E HA -0.142 4.220 4.350 0.020 0.000 0.193 86 E C 1.958 178.385 176.600 -0.288 0.000 0.988 86 E CA 0.767 56.998 56.400 -0.281 0.000 0.804 86 E CB -0.110 29.463 29.700 -0.211 0.000 0.745 86 E HN 0.404 nan 8.360 nan 0.000 0.458 87 L N 0.454 121.520 121.223 -0.261 0.000 2.093 87 L HA -0.159 4.193 4.340 0.020 0.000 0.208 87 L C 2.289 178.964 176.870 -0.324 0.000 1.085 87 L CA 0.390 55.047 54.840 -0.305 0.000 0.755 87 L CB -0.178 41.714 42.059 -0.279 0.000 0.904 87 L HN 0.195 nan 8.230 nan 0.000 0.435 88 L N -0.386 120.700 121.223 -0.229 0.000 2.131 88 L HA -0.110 4.242 4.340 0.020 0.000 0.206 88 L C 2.407 178.971 176.870 -0.509 0.000 1.087 88 L CA 1.736 56.468 54.840 -0.180 0.000 0.767 88 L CB -0.648 41.459 42.059 0.080 0.000 0.917 88 L HN 0.224 nan 8.230 nan 0.000 0.441 89 I N -0.162 120.007 120.570 -0.669 0.000 2.202 89 I HA -0.252 3.929 4.170 0.020 0.000 0.242 89 I C 2.715 178.272 176.117 -0.932 0.000 1.091 89 I CA 1.166 61.747 61.300 -1.199 0.000 1.368 89 I CB -0.461 37.165 38.000 -0.623 0.000 1.058 89 I HN 0.144 nan 8.210 nan 0.000 0.410 90 A N -0.084 122.421 122.820 -0.525 0.000 1.908 90 A HA -0.280 4.052 4.320 0.020 0.000 0.218 90 A C 2.493 179.889 177.584 -0.315 0.000 1.181 90 A CA 2.444 54.270 52.037 -0.353 0.000 0.627 90 A CB -0.928 17.899 19.000 -0.287 0.000 0.818 90 A HN 0.432 nan 8.150 nan 0.000 0.445 91 S N -0.379 115.104 115.700 -0.362 0.000 2.343 91 S HA -0.155 4.327 4.470 0.020 0.000 0.219 91 S C 1.811 176.353 174.600 -0.097 0.000 1.033 91 S CA 1.911 59.966 58.200 -0.241 0.000 1.014 91 S CB -0.614 62.431 63.200 -0.258 0.000 0.915 91 S HN 0.908 nan 8.310 nan 0.000 0.435 92 F N 1.711 121.624 119.950 -0.061 0.000 2.407 92 F HA 0.310 4.853 4.527 0.026 0.000 0.299 92 F C 2.064 177.831 175.800 -0.055 0.000 1.097 92 F CA 0.703 58.676 58.000 -0.045 0.000 1.422 92 F CB -1.345 37.634 39.000 -0.034 0.000 1.067 92 F HN 0.106 nan 8.300 nan 0.000 0.539 93 S N 0.068 115.773 115.700 0.009 0.000 2.356 93 S HA -0.233 4.249 4.470 0.020 0.000 0.223 93 S C 2.031 176.648 174.600 0.028 0.000 1.032 93 S CA 1.416 59.637 58.200 0.034 0.000 1.005 93 S CB -0.883 62.253 63.200 -0.106 0.000 0.867 93 S HN 0.632 nan 8.310 nan 0.000 0.449 94 H N 1.691 120.723 119.070 -0.063 0.000 2.357 94 H HA 0.045 4.570 4.556 -0.052 0.000 0.301 94 H C 2.418 177.736 175.328 -0.017 0.000 1.082 94 H CA 1.639 57.660 56.048 -0.045 0.000 1.342 94 H CB -0.120 29.603 29.762 -0.066 0.000 1.389 94 H HN 0.274 nan 8.280 nan 0.000 0.511 95 R N 0.245 120.808 120.500 0.104 0.000 2.159 95 R HA -0.065 4.286 4.340 0.020 0.000 0.237 95 R C 1.787 178.074 176.300 -0.021 0.000 1.131 95 R CA 1.559 57.691 56.100 0.053 0.000 0.982 95 R CB -0.010 30.339 30.300 0.081 0.000 0.868 95 R HN 0.079 nan 8.270 nan 0.000 0.453 96 S N -0.332 115.360 115.700 -0.014 0.000 2.593 96 S HA 0.050 4.531 4.470 0.020 0.000 0.217 96 S C 1.443 176.004 174.600 -0.066 0.000 0.966 96 S CA 0.124 58.300 58.200 -0.040 0.000 0.914 96 S CB 0.585 63.787 63.200 0.003 0.000 0.776 96 S HN 0.119 nan 8.310 nan 0.000 0.523 97 V N 2.536 122.381 119.914 -0.115 0.000 2.407 97 V HA -0.194 3.938 4.120 0.020 0.000 0.248 97 V C 2.679 178.725 176.094 -0.080 0.000 1.055 97 V CA 2.127 64.351 62.300 -0.127 0.000 1.049 97 V CB -0.776 30.899 31.823 -0.246 0.000 0.662 97 V HN 0.727 nan 8.190 nan 0.000 0.455 98 S N 0.496 116.151 115.700 -0.075 0.000 2.355 98 S HA -0.060 4.422 4.470 0.020 0.000 0.222 98 S C 1.069 175.654 174.600 -0.025 0.000 1.031 98 S CA 0.984 59.157 58.200 -0.045 0.000 0.993 98 S CB -0.867 62.307 63.200 -0.044 0.000 0.859 98 S HN 0.562 nan 8.310 nan 0.000 0.453 99 V N -0.507 119.386 119.914 -0.036 0.000 2.732 99 V HA 0.727 4.859 4.120 0.020 0.000 0.297 99 V C 1.417 177.554 176.094 0.072 0.000 1.060 99 V CA -0.409 61.889 62.300 -0.003 0.000 1.038 99 V CB -0.483 31.269 31.823 -0.117 0.000 1.003 99 V HN 0.772 nan 8.190 nan 0.000 0.481 100 Q N 3.232 123.103 119.800 0.118 0.000 2.156 100 Q HA -0.302 4.050 4.340 0.020 0.000 0.607 100 Q C 0.795 176.874 176.000 0.132 0.000 0.752 100 Q CA 2.880 58.762 55.803 0.132 0.000 0.930 100 Q CB -1.654 nan 28.738 nan 0.000 1.283 100 Q HN 1.595 nan 8.270 nan 0.000 0.813 101 D N -2.153 118.359 120.400 0.186 0.000 2.772 101 D HA 0.565 5.217 4.640 0.020 0.000 0.326 101 D C 0.151 176.633 176.300 0.303 0.000 1.207 101 D CA 0.554 54.668 54.000 0.189 0.000 0.777 101 D CB 0.225 41.107 40.800 0.137 0.000 1.169 101 D HN 0.865 nan 8.370 nan 0.000 0.506 102 G N -0.462 108.535 108.800 0.329 0.000 3.058 102 G HA2 0.685 4.657 3.960 0.020 0.000 0.282 102 G HA3 0.685 4.657 3.960 0.020 0.000 0.282 102 G C -1.322 173.696 174.900 0.196 0.000 1.248 102 G CA -0.923 44.424 45.100 0.411 0.000 0.822 102 G HN 0.201 nan 8.290 nan 0.000 0.579 103 I N 0.581 121.269 120.570 0.196 0.000 2.498 103 I HA 0.414 4.595 4.170 0.020 0.000 0.290 103 I C -0.964 175.153 176.117 -0.000 0.000 1.032 103 I CA -0.541 60.745 61.300 -0.022 0.000 1.073 103 I CB 2.343 40.190 38.000 -0.256 0.000 1.251 103 I HN 0.146 nan 8.210 nan 0.000 0.426 104 L N 7.188 128.368 121.223 -0.071 0.000 2.287 104 L HA 0.559 4.911 4.340 0.020 0.000 0.287 104 L C -0.991 175.859 176.870 -0.033 0.000 1.022 104 L CA -0.683 54.106 54.840 -0.085 0.000 0.814 104 L CB 1.166 43.133 42.059 -0.152 0.000 1.217 104 L HN 0.487 nan 8.230 nan 0.000 0.420 105 L N 4.390 125.596 121.223 -0.029 0.000 2.307 105 L HA 0.432 4.783 4.340 0.020 0.000 0.282 105 L C 1.207 178.098 176.870 0.035 0.000 1.051 105 L CA -0.470 54.373 54.840 0.005 0.000 0.804 105 L CB 1.570 43.622 42.059 -0.012 0.000 1.197 105 L HN 0.702 nan 8.230 nan 0.000 0.431 106 A N 1.186 124.041 122.820 0.058 0.000 2.253 106 A HA -0.048 4.283 4.320 0.020 0.000 0.203 106 A C 1.282 178.889 177.584 0.038 0.000 1.272 106 A CA 1.132 53.196 52.037 0.046 0.000 0.847 106 A CB -1.056 17.974 19.000 0.050 0.000 0.772 106 A HN 0.846 nan 8.150 nan 0.000 0.494 107 T N -5.171 109.405 114.554 0.037 0.000 3.228 107 T HA 0.452 4.814 4.350 0.020 0.000 0.278 107 T C 1.177 175.896 174.700 0.032 0.000 1.014 107 T CA 0.674 62.794 62.100 0.034 0.000 0.904 107 T CB 0.023 68.913 68.868 0.036 0.000 1.110 107 T HN 1.513 nan 8.240 nan 0.000 0.541 108 G N 1.536 110.353 108.800 0.028 0.000 2.175 108 G HA2 -0.258 3.714 3.960 0.020 0.000 0.265 108 G HA3 -0.258 3.714 3.960 0.020 0.000 0.265 108 G C -0.022 174.905 174.900 0.045 0.000 0.979 108 G CA 0.179 45.297 45.100 0.029 0.000 0.663 108 G HN 0.640 nan 8.290 nan 0.000 0.533 109 L N 0.779 122.028 121.223 0.044 0.000 2.361 109 L HA 0.431 4.783 4.340 0.020 0.000 0.278 109 L C 0.680 177.593 176.870 0.071 0.000 1.113 109 L CA -0.383 54.487 54.840 0.051 0.000 0.849 109 L CB 0.887 42.975 42.059 0.049 0.000 1.155 109 L HN 0.378 nan 8.230 nan 0.000 0.452 110 H N 3.756 122.772 119.070 -0.091 0.000 2.727 110 H HA 0.523 5.092 4.556 0.022 0.000 0.330 110 H C -1.542 173.599 175.328 -0.313 0.000 0.986 110 H CA -0.899 55.050 56.048 -0.165 0.000 1.251 110 H CB 1.468 31.147 29.762 -0.139 0.000 1.493 110 H HN 0.322 nan 8.280 nan 0.000 0.515 111 V N 6.508 126.344 119.914 -0.130 0.000 2.384 111 V HA 0.184 4.316 4.120 0.020 0.000 0.287 111 V C 0.096 176.059 176.094 -0.219 0.000 1.020 111 V CA -0.828 61.311 62.300 -0.269 0.000 0.850 111 V CB 1.104 32.872 31.823 -0.092 0.000 0.987 111 V HN 0.808 nan 8.190 nan 0.000 0.436 112 H N 3.566 122.545 119.070 -0.151 0.000 2.508 112 H HA 0.363 4.931 4.556 0.019 0.000 0.358 112 H C 1.152 176.295 175.328 -0.309 0.000 1.212 112 H CA -0.602 55.386 56.048 -0.100 0.000 1.356 112 H CB 1.342 31.008 29.762 -0.161 0.000 1.525 112 H HN 0.475 nan 8.280 nan 0.000 0.578 113 R N 0.974 121.452 120.500 -0.036 0.000 2.119 113 R HA -0.191 4.161 4.340 0.020 0.000 0.246 113 R C 1.909 178.062 176.300 -0.244 0.000 1.146 113 R CA 2.131 58.105 56.100 -0.210 0.000 0.962 113 R CB -0.242 30.110 30.300 0.087 0.000 0.863 113 R HN 0.722 nan 8.270 nan 0.000 0.442 114 S N -0.647 114.962 115.700 -0.151 0.000 2.383 114 S HA -0.051 4.430 4.470 0.020 0.000 0.227 114 S C 2.038 176.546 174.600 -0.153 0.000 1.026 114 S CA 1.427 59.551 58.200 -0.126 0.000 0.981 114 S CB -0.080 63.057 63.200 -0.104 0.000 0.818 114 S HN 0.237 nan 8.310 nan 0.000 0.472 115 S N 1.954 117.510 115.700 -0.239 0.000 2.436 115 S HA 0.300 4.782 4.470 0.020 0.000 0.228 115 S C 2.241 176.604 174.600 -0.394 0.000 1.014 115 S CA 0.654 58.686 58.200 -0.280 0.000 0.950 115 S CB -0.509 62.505 63.200 -0.309 0.000 0.784 115 S HN 0.728 nan 8.310 nan 0.000 0.504 116 A N 1.716 124.186 122.820 -0.584 0.000 1.872 116 A HA -0.114 4.218 4.320 0.020 0.000 0.214 116 A C 1.879 179.287 177.584 -0.293 0.000 1.187 116 A CA 1.107 52.792 52.037 -0.586 0.000 0.614 116 A CB -0.856 17.467 19.000 -1.127 0.000 0.826 116 A HN 0.506 nan 8.150 nan 0.000 0.442 117 H N -0.173 118.737 119.070 -0.267 0.000 2.353 117 H HA -0.080 4.487 4.556 0.018 0.000 0.300 117 H C 2.556 177.836 175.328 -0.080 0.000 1.090 117 H CA 1.727 57.700 56.048 -0.126 0.000 1.327 117 H CB -0.115 29.579 29.762 -0.113 0.000 1.383 117 H HN 0.471 nan 8.280 nan 0.000 0.508 118 S N 0.427 116.138 115.700 0.018 0.000 2.383 118 S HA -0.137 4.345 4.470 0.020 0.000 0.229 118 S C 2.288 176.897 174.600 0.015 0.000 1.030 118 S CA 0.894 59.095 58.200 0.001 0.000 1.002 118 S CB -0.208 62.974 63.200 -0.029 0.000 0.829 118 S HN 0.520 nan 8.310 nan 0.000 0.467 119 A N 0.208 123.032 122.820 0.006 0.000 2.209 119 A HA 0.406 4.738 4.320 0.020 0.000 0.212 119 A C 1.720 179.368 177.584 0.108 0.000 1.158 119 A CA 1.038 53.138 52.037 0.105 0.000 0.742 119 A CB -0.889 18.247 19.000 0.226 0.000 0.790 119 A HN 0.959 nan 8.150 nan 0.000 0.472 120 G N -1.640 107.187 108.800 0.045 0.000 2.143 120 G HA2 -0.223 3.749 3.960 0.020 0.000 0.249 120 G HA3 -0.223 3.749 3.960 0.020 0.000 0.249 120 G C 0.717 175.623 174.900 0.009 0.000 0.981 120 G CA 0.847 45.964 45.100 0.030 0.000 0.665 120 G HN 1.674 nan 8.290 nan 0.000 0.528 121 V N -2.149 117.765 119.914 0.001 0.000 3.121 121 V HA 0.683 4.815 4.120 0.020 0.000 0.344 121 V C 1.943 177.980 176.094 -0.095 0.000 1.390 121 V CA 1.111 63.411 62.300 -0.000 0.000 1.177 121 V CB 0.062 31.943 31.823 0.096 0.000 1.163 121 V HN 0.756 nan 8.190 nan 0.000 0.484 122 G N 2.028 110.628 108.800 -0.333 0.000 2.432 122 G HA2 -0.251 3.721 3.960 0.020 0.000 0.219 122 G HA3 -0.251 3.721 3.960 0.020 0.000 0.219 122 G C 1.671 176.237 174.900 -0.556 0.000 1.135 122 G CA 1.523 46.062 45.100 -0.935 0.000 0.767 122 G HN 0.795 nan 8.290 nan 0.000 0.550 123 S N 0.806 116.361 115.700 -0.242 0.000 2.356 123 S HA -0.142 4.340 4.470 0.020 0.000 0.223 123 S C 2.324 176.924 174.600 -0.001 0.000 1.032 123 S CA 1.344 59.508 58.200 -0.060 0.000 1.005 123 S CB -0.343 62.842 63.200 -0.026 0.000 0.867 123 S HN 0.316 nan 8.310 nan 0.000 0.449 124 I N 0.446 121.022 120.570 0.010 0.000 2.333 124 I HA 0.110 4.291 4.170 0.020 0.000 0.246 124 I C 2.048 178.216 176.117 0.086 0.000 1.106 124 I CA 0.760 62.082 61.300 0.037 0.000 1.411 124 I CB -0.549 37.461 38.000 0.017 0.000 1.082 124 I HN 0.256 nan 8.210 nan 0.000 0.420 125 F N 1.644 121.572 119.950 -0.038 0.000 2.154 125 F HA -0.289 4.256 4.527 0.031 0.000 0.301 125 F C 1.993 177.804 175.800 0.019 0.000 1.087 125 F CA 2.148 60.143 58.000 -0.007 0.000 1.274 125 F CB -0.376 38.596 39.000 -0.047 0.000 1.009 125 F HN 0.180 nan 8.300 nan 0.000 0.485 126 D N -0.554 120.009 120.400 0.271 0.000 2.234 126 D HA -0.059 4.593 4.640 0.020 0.000 0.205 126 D C 2.366 178.721 176.300 0.090 0.000 0.962 126 D CA 0.763 54.894 54.000 0.218 0.000 0.855 126 D CB -0.216 40.725 40.800 0.235 0.000 0.951 126 D HN 0.327 nan 8.370 nan 0.000 0.500 127 R N 0.300 120.831 120.500 0.052 0.000 2.075 127 R HA -0.038 4.313 4.340 0.020 0.000 0.232 127 R C 2.295 178.584 176.300 -0.018 0.000 1.126 127 R CA 0.527 56.635 56.100 0.012 0.000 0.963 127 R CB -0.420 29.881 30.300 0.001 0.000 0.858 127 R HN 0.068 nan 8.270 nan 0.000 0.435 128 V N 1.954 121.842 119.914 -0.043 0.000 2.233 128 V HA -0.277 3.854 4.120 0.020 0.000 0.247 128 V C 2.421 178.464 176.094 -0.085 0.000 1.050 128 V CA 1.868 64.120 62.300 -0.080 0.000 1.010 128 V CB -0.483 31.265 31.823 -0.124 0.000 0.637 128 V HN 0.284 nan 8.190 nan 0.000 0.444 129 L N 0.261 121.421 121.223 -0.105 0.000 2.012 129 L HA -0.209 4.143 4.340 0.020 0.000 0.210 129 L C 2.739 179.604 176.870 -0.008 0.000 1.073 129 L CA 2.356 57.168 54.840 -0.047 0.000 0.748 129 L CB -1.147 40.924 42.059 0.019 0.000 0.891 129 L HN 0.643 nan 8.230 nan 0.000 0.431 130 T N -3.814 110.744 114.554 0.007 0.000 2.894 130 T HA -0.074 4.287 4.350 0.020 0.000 0.258 130 T C 1.622 176.317 174.700 -0.009 0.000 1.043 130 T CA 0.665 62.770 62.100 0.008 0.000 1.141 130 T CB -0.139 68.742 68.868 0.022 0.000 0.873 130 T HN 0.315 nan 8.240 nan 0.000 0.449 131 E N 0.623 120.812 120.200 -0.018 0.000 2.230 131 E HA 0.191 4.553 4.350 0.020 0.000 0.192 131 E C 1.854 178.429 176.600 -0.042 0.000 0.987 131 E CA 0.590 56.972 56.400 -0.030 0.000 0.841 131 E CB 0.047 29.727 29.700 -0.033 0.000 0.783 131 E HN 0.517 nan 8.360 nan 0.000 0.481 132 L N -0.866 120.329 121.223 -0.047 0.000 2.783 132 L HA 0.053 4.405 4.340 0.020 0.000 0.174 132 L C 2.240 179.083 176.870 -0.046 0.000 1.235 132 L CA 0.060 54.866 54.840 -0.056 0.000 0.862 132 L CB -0.566 41.444 42.059 -0.082 0.000 1.249 132 L HN -0.092 nan 8.230 nan 0.000 0.518 133 V N 0.135 120.022 119.914 -0.045 0.000 2.252 133 V HA -0.327 3.805 4.120 0.020 0.000 0.249 133 V C 2.755 178.827 176.094 -0.037 0.000 1.056 133 V CA 2.451 64.726 62.300 -0.042 0.000 1.022 133 V CB -0.760 31.041 31.823 -0.037 0.000 0.641 133 V HN 0.584 nan 8.190 nan 0.000 0.445 134 S N -0.860 114.825 115.700 -0.024 0.000 2.447 134 S HA -0.164 4.318 4.470 0.020 0.000 0.233 134 S C 1.952 176.540 174.600 -0.021 0.000 1.006 134 S CA 1.139 59.329 58.200 -0.016 0.000 0.957 134 S CB -0.194 63.004 63.200 -0.004 0.000 0.773 134 S HN 0.567 nan 8.310 nan 0.000 0.507 135 K N 0.440 120.825 120.400 -0.026 0.000 2.186 135 K HA 0.173 4.504 4.320 0.020 0.000 0.202 135 K C 2.097 178.679 176.600 -0.029 0.000 1.052 135 K CA 0.788 57.059 56.287 -0.028 0.000 0.965 135 K CB -0.314 32.167 32.500 -0.031 0.000 0.746 135 K HN 0.486 nan 8.250 nan 0.000 0.457 136 M N 0.920 120.502 119.600 -0.030 0.000 2.132 136 M HA -0.139 4.352 4.480 0.020 0.000 0.263 136 M C 2.380 178.656 176.300 -0.040 0.000 1.065 136 M CA 1.511 56.798 55.300 -0.022 0.000 1.122 136 M CB -0.236 32.352 32.600 -0.019 0.000 1.365 136 M HN 0.019 nan 8.290 nan 0.000 0.411 137 K N 0.650 121.019 120.400 -0.053 0.000 2.002 137 K HA -0.208 4.124 4.320 0.020 0.000 0.209 137 K C 1.405 177.992 176.600 -0.023 0.000 1.048 137 K CA 1.931 58.190 56.287 -0.046 0.000 0.930 137 K CB -0.119 32.358 32.500 -0.039 0.000 0.714 137 K HN 0.215 nan 8.250 nan 0.000 0.438 138 D N 0.770 121.159 120.400 -0.019 0.000 2.149 138 D HA -0.198 4.453 4.640 0.020 0.000 0.198 138 D C 1.847 178.139 176.300 -0.013 0.000 0.990 138 D CA 1.724 55.716 54.000 -0.012 0.000 0.839 138 D CB -0.122 40.670 40.800 -0.013 0.000 0.948 138 D HN 0.527 nan 8.370 nan 0.000 0.460 139 M N -0.904 118.681 119.600 -0.025 0.000 2.495 139 M HA 0.138 4.630 4.480 0.020 0.000 0.237 139 M C -0.389 175.888 176.300 -0.040 0.000 1.131 139 M CA 0.346 55.619 55.300 -0.045 0.000 1.032 139 M CB 0.218 32.777 32.600 -0.069 0.000 1.513 139 M HN -0.242 nan 8.290 nan 0.000 0.488 140 Q N 1.824 121.622 119.800 -0.002 0.000 2.460 140 Q HA -0.144 4.208 4.340 0.020 0.000 0.311 140 Q C -0.213 175.830 176.000 0.072 0.000 1.396 140 Q CA 0.695 56.522 55.803 0.041 0.000 0.838 140 Q CB -1.901 26.889 28.738 0.086 0.000 1.140 140 Q HN 0.789 nan 8.270 nan 0.000 0.415 141 M N 2.073 121.710 119.600 0.061 0.000 2.260 141 M HA 0.005 4.497 4.480 0.020 0.000 0.348 141 M C 0.461 176.934 176.300 0.288 0.000 1.342 141 M CA 0.691 56.066 55.300 0.125 0.000 1.040 141 M CB 0.392 33.071 32.600 0.131 0.000 1.810 141 M HN 0.305 nan 8.290 nan 0.000 0.453 142 D N 3.818 124.378 120.400 0.266 0.000 2.440 142 D HA 0.269 4.920 4.640 0.020 0.000 0.258 142 D C 0.211 176.569 176.300 0.096 0.000 1.092 142 D CA -0.538 53.627 54.000 0.276 0.000 1.016 142 D CB 0.764 41.760 40.800 0.327 0.000 1.141 142 D HN 0.581 nan 8.370 nan 0.000 0.552 143 K N -0.526 119.897 120.400 0.038 0.000 2.097 143 K HA -0.065 4.267 4.320 0.020 0.000 0.206 143 K C 1.996 178.533 176.600 -0.106 0.000 1.049 143 K CA 1.239 57.456 56.287 -0.116 0.000 0.933 143 K CB -0.089 32.393 32.500 -0.030 0.000 0.717 143 K HN 0.303 nan 8.250 nan 0.000 0.442 144 S N 0.893 116.539 115.700 -0.090 0.000 2.402 144 S HA -0.126 4.356 4.470 0.020 0.000 0.229 144 S C 1.595 176.062 174.600 -0.222 0.000 1.021 144 S CA 1.149 59.211 58.200 -0.230 0.000 0.974 144 S CB -0.087 62.783 63.200 -0.550 0.000 0.800 144 S HN 0.333 nan 8.310 nan 0.000 0.484 145 E N 0.649 120.787 120.200 -0.104 0.000 2.076 145 E HA -0.048 4.314 4.350 0.020 0.000 0.190 145 E C 2.057 178.637 176.600 -0.033 0.000 0.979 145 E CA 0.585 56.982 56.400 -0.005 0.000 0.807 145 E CB -0.199 29.568 29.700 0.111 0.000 0.761 145 E HN 0.237 nan 8.360 nan 0.000 0.454 146 L N 0.890 122.048 121.223 -0.109 0.000 1.989 146 L HA -0.124 4.227 4.340 0.020 0.000 0.211 146 L C 2.219 179.030 176.870 -0.097 0.000 1.071 146 L CA 2.396 57.130 54.840 -0.177 0.000 0.749 146 L CB -0.977 40.810 42.059 -0.454 0.000 0.890 146 L HN 0.137 nan 8.230 nan 0.000 0.431 147 G N -1.516 107.257 108.800 -0.045 0.000 2.442 147 G HA2 -0.281 3.691 3.960 0.020 0.000 0.219 147 G HA3 -0.281 3.691 3.960 0.020 0.000 0.219 147 G C 1.590 176.579 174.900 0.149 0.000 1.141 147 G CA 1.033 46.206 45.100 0.121 0.000 0.763 147 G HN 0.560 nan 8.290 nan 0.000 0.554 148 C N 0.046 119.385 119.300 0.065 0.000 2.440 148 C HA 0.140 4.611 4.460 0.020 0.000 0.278 148 C C 2.874 177.933 174.990 0.114 0.000 1.295 148 C CA 0.330 59.407 59.018 0.097 0.000 1.738 148 C CB -0.956 26.836 27.740 0.086 0.000 1.987 148 C HN 0.428 nan 8.230 nan 0.000 0.492 149 L N 0.145 121.405 121.223 0.062 0.000 2.093 149 L HA -0.103 4.249 4.340 0.020 0.000 0.208 149 L C 2.917 179.802 176.870 0.024 0.000 1.085 149 L CA 1.336 56.198 54.840 0.036 0.000 0.755 149 L CB -0.576 41.474 42.059 -0.015 0.000 0.904 149 L HN 0.344 nan 8.230 nan 0.000 0.435 150 R N -0.131 120.375 120.500 0.010 0.000 2.092 150 R HA -0.095 4.257 4.340 0.020 0.000 0.231 150 R C 2.374 178.777 176.300 0.171 0.000 1.119 150 R CA 1.243 57.328 56.100 -0.024 0.000 0.970 150 R CB -0.459 29.684 30.300 -0.263 0.000 0.864 150 R HN 0.319 nan 8.270 nan 0.000 0.440 151 A N 1.660 124.637 122.820 0.262 0.000 1.902 151 A HA -0.151 4.181 4.320 0.020 0.000 0.217 151 A C 2.195 179.836 177.584 0.095 0.000 1.181 151 A CA 1.210 53.311 52.037 0.105 0.000 0.623 151 A CB -0.523 18.540 19.000 0.104 0.000 0.818 151 A HN 0.166 nan 8.150 nan 0.000 0.443 152 I N -0.492 120.185 120.570 0.177 0.000 2.163 152 I HA -0.248 3.933 4.170 0.020 0.000 0.243 152 I C 2.355 178.558 176.117 0.144 0.000 1.085 152 I CA 1.343 62.768 61.300 0.210 0.000 1.347 152 I CB -0.384 37.734 38.000 0.196 0.000 1.044 152 I HN 0.165 nan 8.210 nan 0.000 0.408 153 V N 0.615 120.570 119.914 0.068 0.000 2.343 153 V HA -0.272 3.860 4.120 0.020 0.000 0.247 153 V C 2.362 178.471 176.094 0.025 0.000 1.051 153 V CA 1.599 63.913 62.300 0.023 0.000 1.036 153 V CB -0.498 31.301 31.823 -0.041 0.000 0.654 153 V HN 0.347 nan 8.190 nan 0.000 0.451 154 L N -0.514 120.703 121.223 -0.010 0.000 1.989 154 L HA -0.062 4.290 4.340 0.020 0.000 0.211 154 L C 1.170 178.030 176.870 -0.017 0.000 1.071 154 L CA 1.868 56.653 54.840 -0.091 0.000 0.749 154 L CB -0.619 41.254 42.059 -0.310 0.000 0.890 154 L HN 0.261 nan 8.230 nan 0.000 0.431 155 F N 1.128 121.163 119.950 0.141 0.000 2.661 155 F HA 0.225 4.764 4.527 0.019 0.000 0.356 155 F C 0.541 176.402 175.800 0.100 0.000 1.244 155 F CA -0.724 57.354 58.000 0.131 0.000 1.290 155 F CB -1.445 37.617 39.000 0.103 0.000 1.677 155 F HN 0.147 nan 8.300 nan 0.000 0.649 156 N N 4.115 122.963 118.700 0.246 0.000 2.500 156 N HA 0.221 4.973 4.740 0.020 0.000 0.236 156 N C -1.779 173.811 175.510 0.133 0.000 1.022 156 N CA -2.416 50.729 53.050 0.158 0.000 0.935 156 N CB 1.115 39.665 38.487 0.105 0.000 1.147 156 N HN 0.016 nan 8.380 nan 0.000 0.512 157 P HA 0.041 nan 4.420 nan 0.000 0.242 157 P C -0.309 177.028 177.300 0.063 0.000 1.197 157 P CA 0.636 63.786 63.100 0.083 0.000 0.765 157 P CB 0.586 32.328 31.700 0.070 0.000 0.936 158 D N -0.245 120.192 120.400 0.062 0.000 2.349 158 D HA 0.141 4.792 4.640 0.020 0.000 0.214 158 D C 0.814 177.140 176.300 0.044 0.000 1.063 158 D CA 0.011 54.038 54.000 0.045 0.000 0.847 158 D CB 0.247 41.069 40.800 0.036 0.000 0.933 158 D HN 0.093 nan 8.370 nan 0.000 0.513 159 A N 1.655 124.509 122.820 0.058 0.000 2.488 159 A HA 0.150 4.481 4.320 0.020 0.000 0.249 159 A C 0.576 178.190 177.584 0.050 0.000 1.083 159 A CA -0.264 51.808 52.037 0.058 0.000 0.768 159 A CB 0.027 19.075 19.000 0.079 0.000 1.017 159 A HN 0.109 nan 8.150 nan 0.000 0.496 160 K N 2.148 122.574 120.400 0.044 0.000 2.322 160 K HA 0.489 4.821 4.320 0.020 0.000 0.283 160 K C 0.765 177.390 176.600 0.040 0.000 1.042 160 K CA 0.323 56.633 56.287 0.037 0.000 0.958 160 K CB 0.425 32.944 32.500 0.031 0.000 0.984 160 K HN 1.583 nan 8.250 nan 0.000 0.473 161 G N 2.785 111.606 108.800 0.035 0.000 2.211 161 G HA2 -0.195 3.777 3.960 0.020 0.000 0.201 161 G HA3 -0.195 3.777 3.960 0.020 0.000 0.201 161 G C -0.070 174.848 174.900 0.031 0.000 0.997 161 G CA -0.259 44.861 45.100 0.032 0.000 0.652 161 G HN 0.517 nan 8.290 nan 0.000 0.500 162 L N 1.948 123.192 121.223 0.035 0.000 2.455 162 L HA 0.264 4.616 4.340 0.020 0.000 0.272 162 L C 1.915 178.797 176.870 0.021 0.000 1.174 162 L CA 0.208 55.068 54.840 0.033 0.000 0.869 162 L CB 1.140 43.224 42.059 0.042 0.000 1.130 162 L HN 0.166 nan 8.230 nan 0.000 0.474 163 S N 1.781 117.489 115.700 0.014 0.000 2.368 163 S HA -0.114 4.367 4.470 0.020 0.000 0.224 163 S C 0.809 175.411 174.600 0.003 0.000 1.029 163 S CA 1.236 59.439 58.200 0.006 0.000 0.988 163 S CB -0.152 63.047 63.200 -0.000 0.000 0.838 163 S HN 0.681 nan 8.310 nan 0.000 0.462 164 N N 0.546 119.247 118.700 0.002 0.000 2.716 164 N HA 0.308 5.060 4.740 0.020 0.000 0.253 164 N C -2.255 173.258 175.510 0.004 0.000 1.170 164 N CA -2.118 50.931 53.050 -0.002 0.000 0.807 164 N CB 1.264 39.743 38.487 -0.014 0.000 1.183 164 N HN -0.112 nan 8.380 nan 0.000 0.524 165 P HA -0.192 nan 4.420 nan 0.000 0.217 165 P C 1.118 178.422 177.300 0.007 0.000 1.158 165 P CA 1.258 64.370 63.100 0.021 0.000 0.887 165 P CB 0.305 32.018 31.700 0.022 0.000 0.792 166 S N -0.343 115.353 115.700 -0.006 0.000 2.402 166 S HA -0.202 4.280 4.470 0.020 0.000 0.233 166 S C 1.902 176.474 174.600 -0.046 0.000 1.030 166 S CA 1.356 59.544 58.200 -0.020 0.000 1.003 166 S CB -0.628 62.559 63.200 -0.021 0.000 0.813 166 S HN 0.394 nan 8.310 nan 0.000 0.477 167 E N 0.152 120.321 120.200 -0.052 0.000 2.076 167 E HA -0.054 4.307 4.350 0.020 0.000 0.190 167 E C 2.109 178.634 176.600 -0.126 0.000 0.979 167 E CA 0.888 57.234 56.400 -0.091 0.000 0.807 167 E CB -0.062 29.593 29.700 -0.076 0.000 0.761 167 E HN 0.292 nan 8.360 nan 0.000 0.454 168 V N 1.495 121.372 119.914 -0.061 0.000 2.407 168 V HA -0.252 3.880 4.120 0.020 0.000 0.248 168 V C 2.343 178.402 176.094 -0.057 0.000 1.055 168 V CA 2.047 64.331 62.300 -0.027 0.000 1.049 168 V CB -0.452 31.433 31.823 0.104 0.000 0.662 168 V HN 0.244 nan 8.190 nan 0.000 0.455 169 E N 0.752 120.930 120.200 -0.037 0.000 2.051 169 E HA -0.198 4.164 4.350 0.020 0.000 0.192 169 E C 2.162 178.701 176.600 -0.101 0.000 0.991 169 E CA 2.184 58.568 56.400 -0.028 0.000 0.799 169 E CB -0.544 29.153 29.700 -0.005 0.000 0.748 169 E HN 0.526 nan 8.360 nan 0.000 0.449 170 T N 1.032 115.502 114.554 -0.140 0.000 2.720 170 T HA -0.124 4.237 4.350 0.020 0.000 0.268 170 T C 1.805 176.332 174.700 -0.288 0.000 1.037 170 T CA 1.459 63.445 62.100 -0.191 0.000 1.144 170 T CB -0.298 68.466 68.868 -0.173 0.000 0.864 170 T HN 0.131 nan 8.240 nan 0.000 0.444 171 L N 0.400 121.390 121.223 -0.388 0.000 2.083 171 L HA -0.077 4.275 4.340 0.020 0.000 0.209 171 L C 2.861 179.465 176.870 -0.444 0.000 1.083 171 L CA 1.284 55.754 54.840 -0.615 0.000 0.752 171 L CB -0.471 40.869 42.059 -1.197 0.000 0.899 171 L HN 0.171 nan 8.230 nan 0.000 0.433 172 R N 0.556 120.907 120.500 -0.248 0.000 2.073 172 R HA -0.191 4.161 4.340 0.020 0.000 0.234 172 R C 2.119 178.184 176.300 -0.392 0.000 1.134 172 R CA 1.671 57.739 56.100 -0.054 0.000 0.952 172 R CB -0.099 30.266 30.300 0.109 0.000 0.850 172 R HN 0.380 nan 8.270 nan 0.000 0.433 173 E N 0.248 120.117 120.200 -0.552 0.000 2.097 173 E HA -0.229 4.132 4.350 0.020 0.000 0.196 173 E C 2.025 178.213 176.600 -0.688 0.000 1.000 173 E CA 1.666 57.494 56.400 -0.953 0.000 0.804 173 E CB 0.053 29.498 29.700 -0.424 0.000 0.740 173 E HN 0.341 nan 8.360 nan 0.000 0.454 174 K N 0.220 120.391 120.400 -0.382 0.000 2.026 174 K HA -0.121 4.211 4.320 0.020 0.000 0.208 174 K C 2.160 178.684 176.600 -0.127 0.000 1.048 174 K CA 1.160 57.311 56.287 -0.227 0.000 0.929 174 K CB -0.064 32.305 32.500 -0.218 0.000 0.713 174 K HN -0.030 nan 8.250 nan 0.000 0.439 175 V N 1.242 121.110 119.914 -0.076 0.000 2.295 175 V HA -0.277 3.855 4.120 0.020 0.000 0.246 175 V C 2.197 178.381 176.094 0.150 0.000 1.049 175 V CA 1.883 64.232 62.300 0.081 0.000 1.024 175 V CB -0.687 31.259 31.823 0.205 0.000 0.648 175 V HN 0.390 nan 8.190 nan 0.000 0.447 176 Y N 0.389 120.787 120.300 0.163 0.000 2.337 176 Y HA 0.167 4.727 4.550 0.017 0.000 0.293 176 Y C 2.410 178.410 175.900 0.166 0.000 1.123 176 Y CA 0.884 59.136 58.100 0.253 0.000 1.201 176 Y CB -0.830 37.822 38.460 0.319 0.000 1.011 176 Y HN 0.066 nan 8.280 nan 0.000 0.545 177 A N 1.167 124.121 122.820 0.224 0.000 1.892 177 A HA -0.228 4.103 4.320 0.020 0.000 0.218 177 A C 2.213 179.816 177.584 0.032 0.000 1.188 177 A CA 2.546 54.631 52.037 0.081 0.000 0.631 177 A CB -1.500 17.498 19.000 -0.004 0.000 0.822 177 A HN 0.560 nan 8.150 nan 0.000 0.447 178 T N -0.330 114.259 114.554 0.058 0.000 2.821 178 T HA -0.096 4.266 4.350 0.020 0.000 0.267 178 T C 1.820 176.592 174.700 0.120 0.000 1.046 178 T CA 1.421 63.565 62.100 0.073 0.000 1.139 178 T CB -0.317 68.590 68.868 0.064 0.000 0.871 178 T HN 0.312 nan 8.240 nan 0.000 0.454 179 L N 1.428 122.752 121.223 0.168 0.000 1.994 179 L HA 0.002 4.354 4.340 0.020 0.000 0.208 179 L C 2.399 179.375 176.870 0.177 0.000 1.071 179 L CA 1.911 56.898 54.840 0.245 0.000 0.745 179 L CB -0.769 41.521 42.059 0.384 0.000 0.892 179 L HN 0.249 nan 8.230 nan 0.000 0.431 180 E N -0.766 119.325 120.200 -0.181 0.000 2.070 180 E HA -0.278 4.084 4.350 0.020 0.000 0.197 180 E C 2.059 178.539 176.600 -0.200 0.000 1.004 180 E CA 1.360 57.382 56.400 -0.631 0.000 0.805 180 E CB -0.170 28.800 29.700 -1.217 0.000 0.744 180 E HN 0.625 nan 8.360 nan 0.000 0.451 181 A N 0.287 123.058 122.820 -0.082 0.000 1.902 181 A HA -0.215 4.117 4.320 0.020 0.000 0.217 181 A C 2.039 179.660 177.584 0.062 0.000 1.181 181 A CA 1.541 53.571 52.037 -0.011 0.000 0.623 181 A CB -0.966 18.041 19.000 0.013 0.000 0.818 181 A HN 0.595 nan 8.150 nan 0.000 0.443 182 Y N 0.366 120.675 120.300 0.015 0.000 2.333 182 Y HA -0.149 4.401 4.550 0.000 0.000 0.290 182 Y C 2.577 178.541 175.900 0.106 0.000 1.144 182 Y CA 2.135 60.270 58.100 0.057 0.000 1.228 182 Y CB -0.355 38.156 38.460 0.085 0.000 0.985 182 Y HN 0.267 nan 8.280 nan 0.000 0.542 183 T N 0.026 114.671 114.554 0.152 0.000 2.937 183 T HA -0.061 4.301 4.350 0.020 0.000 0.260 183 T C 1.708 176.469 174.700 0.102 0.000 1.051 183 T CA 1.225 63.447 62.100 0.203 0.000 1.141 183 T CB 0.005 69.036 68.868 0.270 0.000 0.879 183 T HN 0.332 nan 8.240 nan 0.000 0.459 184 K N 0.820 121.234 120.400 0.024 0.000 2.155 184 K HA 0.003 4.335 4.320 0.020 0.000 0.203 184 K C 2.379 178.952 176.600 -0.046 0.000 1.052 184 K CA 0.903 57.189 56.287 -0.002 0.000 0.948 184 K CB -0.036 32.451 32.500 -0.022 0.000 0.728 184 K HN 0.452 nan 8.250 nan 0.000 0.448 185 Q N 0.597 120.340 119.800 -0.095 0.000 2.172 185 Q HA -0.100 4.252 4.340 0.020 0.000 0.200 185 Q C 1.948 177.814 176.000 -0.224 0.000 0.964 185 Q CA 1.155 56.876 55.803 -0.137 0.000 0.855 185 Q CB 0.108 28.772 28.738 -0.124 0.000 0.918 185 Q HN 0.179 nan 8.270 nan 0.000 0.444 186 K N -0.592 119.595 120.400 -0.355 0.000 2.365 186 K HA 0.041 4.372 4.320 0.020 0.000 0.195 186 K C -0.346 175.892 176.600 -0.603 0.000 1.079 186 K CA 0.171 56.119 56.287 -0.564 0.000 0.979 186 K CB 0.725 32.667 32.500 -0.930 0.000 0.929 186 K HN 0.052 nan 8.250 nan 0.000 0.523 187 Y N 1.026 121.251 120.300 -0.126 0.000 2.562 187 Y HA 0.304 4.900 4.550 0.075 0.000 0.363 187 Y C -2.114 173.764 175.900 -0.037 0.000 0.991 187 Y CA -2.124 55.943 58.100 -0.056 0.000 1.121 187 Y CB 1.366 39.813 38.460 -0.022 0.000 1.159 187 Y HN 0.091 nan 8.280 nan 0.000 0.651 188 P HA -0.170 nan 4.420 nan 0.000 0.223 188 P C 1.137 178.465 177.300 0.046 0.000 1.151 188 P CA 1.296 64.415 63.100 0.031 0.000 0.787 188 P CB 0.477 32.173 31.700 -0.007 0.000 0.788 189 E N 0.903 121.137 120.200 0.057 0.000 2.347 189 E HA -0.160 4.202 4.350 0.020 0.000 0.196 189 E C 0.342 176.979 176.600 0.061 0.000 1.008 189 E CA 0.767 57.199 56.400 0.053 0.000 0.852 189 E CB -0.610 29.119 29.700 0.048 0.000 0.783 189 E HN 0.409 nan 8.360 nan 0.000 0.505 190 Q N 1.792 121.643 119.800 0.085 0.000 2.706 190 Q HA 0.224 4.576 4.340 0.020 0.000 0.250 190 Q C -1.940 174.097 176.000 0.062 0.000 1.120 190 Q CA -1.817 54.024 55.803 0.063 0.000 0.972 190 Q CB 1.397 30.165 28.738 0.050 0.000 1.173 190 Q HN 0.085 nan 8.270 nan 0.000 0.522 191 P HA -0.124 nan 4.420 nan 0.000 0.222 191 P C 0.822 178.163 177.300 0.070 0.000 1.147 191 P CA 0.974 64.107 63.100 0.055 0.000 0.790 191 P CB 0.318 32.042 31.700 0.040 0.000 0.780 192 G N -0.476 108.358 108.800 0.056 0.000 3.337 192 G HA2 0.000 3.972 3.960 0.020 0.000 0.246 192 G HA3 0.000 3.972 3.960 0.020 0.000 0.246 192 G C 1.551 176.481 174.900 0.049 0.000 1.131 192 G CA -0.309 44.823 45.100 0.054 0.000 0.773 192 G HN 0.157 nan 8.290 nan 0.000 0.544 193 R N -0.412 120.123 120.500 0.058 0.000 2.096 193 R HA -0.093 4.258 4.340 0.020 0.000 0.235 193 R C 1.951 178.305 176.300 0.090 0.000 1.127 193 R CA 1.004 57.120 56.100 0.026 0.000 0.968 193 R CB -0.306 29.980 30.300 -0.024 0.000 0.861 193 R HN 0.343 nan 8.270 nan 0.000 0.440 194 F N 1.163 121.111 119.950 -0.003 0.000 2.069 194 F HA -0.185 4.351 4.527 0.015 0.000 0.298 194 F C 2.162 177.953 175.800 -0.015 0.000 1.113 194 F CA 1.578 59.584 58.000 0.010 0.000 1.214 194 F CB -0.853 38.162 39.000 0.025 0.000 0.978 194 F HN 0.077 nan 8.300 nan 0.000 0.474 195 A N 0.153 122.893 122.820 -0.134 0.000 1.908 195 A HA -0.279 4.052 4.320 0.020 0.000 0.218 195 A C 2.370 179.835 177.584 -0.197 0.000 1.181 195 A CA 2.055 53.946 52.037 -0.244 0.000 0.627 195 A CB -0.980 17.966 19.000 -0.089 0.000 0.818 195 A HN 0.501 nan 8.150 nan 0.000 0.445 196 K N -0.395 119.939 120.400 -0.109 0.000 2.097 196 K HA -0.073 4.259 4.320 0.020 0.000 0.206 196 K C 1.865 178.403 176.600 -0.103 0.000 1.049 196 K CA 1.264 57.498 56.287 -0.088 0.000 0.933 196 K CB -0.282 32.183 32.500 -0.057 0.000 0.717 196 K HN 0.510 nan 8.250 nan 0.000 0.442 197 L N 0.806 121.961 121.223 -0.113 0.000 2.005 197 L HA -0.166 4.186 4.340 0.020 0.000 0.207 197 L C 2.355 179.134 176.870 -0.152 0.000 1.072 197 L CA 0.970 55.749 54.840 -0.102 0.000 0.744 197 L CB -0.400 41.632 42.059 -0.046 0.000 0.895 197 L HN 0.197 nan 8.230 nan 0.000 0.433 198 L N -0.340 120.720 121.223 -0.271 0.000 2.187 198 L HA -0.213 4.139 4.340 0.020 0.000 0.213 198 L C 2.169 178.924 176.870 -0.191 0.000 1.100 198 L CA 1.002 55.672 54.840 -0.284 0.000 0.765 198 L CB -0.366 41.402 42.059 -0.485 0.000 0.904 198 L HN 0.337 nan 8.230 nan 0.000 0.437 199 L N -0.843 120.282 121.223 -0.164 0.000 2.591 199 L HA 0.012 4.363 4.340 0.020 0.000 0.228 199 L C 2.197 179.011 176.870 -0.093 0.000 1.133 199 L CA -0.130 54.640 54.840 -0.117 0.000 0.880 199 L CB -0.240 41.758 42.059 -0.102 0.000 1.033 199 L HN 0.155 nan 8.230 nan 0.000 0.450 200 R N -0.055 120.389 120.500 -0.093 0.000 2.275 200 R HA 0.102 4.454 4.340 0.020 0.000 0.199 200 R C 1.959 178.209 176.300 -0.083 0.000 0.989 200 R CA 0.578 56.630 56.100 -0.080 0.000 1.016 200 R CB -0.208 30.047 30.300 -0.073 0.000 0.918 200 R HN 0.389 nan 8.270 nan 0.000 0.473 201 L N 0.604 121.774 121.223 -0.087 0.000 2.056 201 L HA -0.068 4.284 4.340 0.020 0.000 0.207 201 L C -0.621 176.204 176.870 -0.075 0.000 1.078 201 L CA 1.159 55.950 54.840 -0.081 0.000 0.749 201 L CB -1.533 40.481 42.059 -0.075 0.000 0.901 201 L HN 0.055 nan 8.230 nan 0.000 0.433 202 P HA -0.191 nan 4.420 nan 0.000 0.215 202 P C 1.592 178.854 177.300 -0.063 0.000 1.157 202 P CA 1.867 64.930 63.100 -0.062 0.000 0.868 202 P CB -0.014 31.652 31.700 -0.058 0.000 0.788 203 A N -0.626 122.155 122.820 -0.065 0.000 1.892 203 A HA -0.216 4.116 4.320 0.020 0.000 0.218 203 A C 2.182 179.719 177.584 -0.078 0.000 1.188 203 A CA 1.755 53.754 52.037 -0.064 0.000 0.631 203 A CB -1.723 17.241 19.000 -0.061 0.000 0.822 203 A HN 0.160 nan 8.150 nan 0.000 0.447 204 L N -0.434 120.734 121.223 -0.092 0.000 2.046 204 L HA -0.113 4.239 4.340 0.020 0.000 0.208 204 L C 2.422 179.222 176.870 -0.117 0.000 1.077 204 L CA 2.490 57.260 54.840 -0.117 0.000 0.747 204 L CB -0.675 41.308 42.059 -0.127 0.000 0.896 204 L HN 0.438 nan 8.230 nan 0.000 0.432 205 R N -0.925 119.516 120.500 -0.098 0.000 2.073 205 R HA -0.137 4.215 4.340 0.020 0.000 0.234 205 R C 2.572 178.819 176.300 -0.088 0.000 1.134 205 R CA 1.849 57.893 56.100 -0.093 0.000 0.952 205 R CB -0.962 29.295 30.300 -0.072 0.000 0.850 205 R HN 0.462 nan 8.270 nan 0.000 0.433 206 S N -0.492 115.163 115.700 -0.075 0.000 2.368 206 S HA -0.057 4.425 4.470 0.020 0.000 0.225 206 S C 1.863 176.420 174.600 -0.071 0.000 1.030 206 S CA 1.464 59.625 58.200 -0.065 0.000 0.999 206 S CB -0.234 62.934 63.200 -0.053 0.000 0.844 206 S HN 0.406 nan 8.310 nan 0.000 0.459 207 I N 0.982 121.505 120.570 -0.079 0.000 2.439 207 I HA -0.026 4.156 4.170 0.020 0.000 0.251 207 I C 2.580 178.638 176.117 -0.097 0.000 1.139 207 I CA 0.896 62.150 61.300 -0.077 0.000 1.438 207 I CB -0.638 37.316 38.000 -0.077 0.000 1.085 207 I HN 0.418 nan 8.210 nan 0.000 0.427 208 G N 1.120 109.843 108.800 -0.129 0.000 2.418 208 G HA2 -0.180 3.792 3.960 0.020 0.000 0.217 208 G HA3 -0.180 3.792 3.960 0.020 0.000 0.217 208 G C 1.689 176.495 174.900 -0.157 0.000 1.158 208 G CA 0.468 45.466 45.100 -0.171 0.000 0.771 208 G HN 0.244 nan 8.290 nan 0.000 0.545 209 L N -0.316 120.834 121.223 -0.122 0.000 2.017 209 L HA -0.034 4.317 4.340 0.020 0.000 0.208 209 L C 2.901 179.716 176.870 -0.091 0.000 1.073 209 L CA 1.308 56.087 54.840 -0.101 0.000 0.745 209 L CB -0.266 41.746 42.059 -0.078 0.000 0.894 209 L HN 0.090 nan 8.230 nan 0.000 0.432 210 K N -0.645 119.707 120.400 -0.080 0.000 2.147 210 K HA -0.127 4.205 4.320 0.020 0.000 0.205 210 K C 2.106 178.661 176.600 -0.074 0.000 1.049 210 K CA 1.254 57.500 56.287 -0.068 0.000 0.936 210 K CB -0.467 32.003 32.500 -0.051 0.000 0.722 210 K HN 0.293 nan 8.250 nan 0.000 0.446 211 C N 0.203 119.456 119.300 -0.078 0.000 2.435 211 C HA -0.015 4.457 4.460 0.020 0.000 0.279 211 C C 2.188 177.129 174.990 -0.082 0.000 1.321 211 C CA 0.392 59.366 59.018 -0.075 0.000 1.752 211 C CB -0.810 26.889 27.740 -0.069 0.000 1.959 211 C HN 0.423 nan 8.230 nan 0.000 0.500 212 L N 0.957 122.120 121.223 -0.099 0.000 2.353 212 L HA -0.058 4.293 4.340 0.020 0.000 0.220 212 L C 2.411 179.180 176.870 -0.170 0.000 1.133 212 L CA 1.586 56.376 54.840 -0.084 0.000 0.798 212 L CB -0.650 41.362 42.059 -0.079 0.000 0.922 212 L HN 0.476 nan 8.230 nan 0.000 0.445 213 E N -0.124 119.962 120.200 -0.189 0.000 2.352 213 E HA 0.037 4.399 4.350 0.020 0.000 0.197 213 E C -0.309 176.145 176.600 -0.243 0.000 1.224 213 E CA -0.139 56.087 56.400 -0.289 0.000 1.118 213 E CB -1.272 28.331 29.700 -0.162 0.000 1.198 213 E HN 0.728 nan 8.360 nan 0.000 0.454 214 H N -2.640 116.390 119.070 -0.067 0.000 4.130 214 H HA -0.011 4.557 4.556 0.019 0.000 0.316 214 H C -0.412 174.671 175.328 -0.408 0.000 0.790 214 H CA 0.211 56.165 56.048 -0.156 0.000 0.911 214 H CB -1.317 28.413 29.762 -0.053 0.000 1.284 214 H HN 0.673 nan 8.280 nan 0.000 0.334 215 L N 0.334 121.297 121.223 -0.434 0.000 2.671 215 L HA 0.859 5.211 4.340 0.020 0.000 0.259 215 L C -0.661 175.736 176.870 -0.789 0.000 1.021 215 L CA -0.798 53.425 54.840 -1.029 0.000 0.871 215 L CB 1.262 43.039 42.059 -0.471 0.000 1.472 215 L HN 0.301 nan 8.230 nan 0.000 0.410 216 F N -0.897 118.798 119.950 -0.426 0.000 2.112 216 F HA 0.788 5.328 4.527 0.022 0.000 0.219 216 F C 1.494 177.208 175.800 -0.143 0.000 1.309 216 F CA -0.038 57.818 58.000 -0.240 0.000 1.157 216 F CB -0.568 38.278 39.000 -0.256 0.000 2.071 216 F HN 0.367 nan 8.300 nan 0.000 0.120 217 F N -1.589 118.540 119.950 0.297 0.000 2.637 217 F HA 0.660 5.199 4.527 0.020 0.000 0.284 217 F C -0.071 176.021 175.800 0.487 0.000 1.105 217 F CA -0.218 57.951 58.000 0.282 0.000 1.356 217 F CB -0.123 38.964 39.000 0.144 0.000 1.096 217 F HN 0.257 nan 8.300 nan 0.000 0.616 218 F N -0.225 119.912 119.950 0.310 0.000 2.168 218 F HA 0.374 4.911 4.527 0.017 0.000 0.530 218 F C -0.235 175.574 175.800 0.016 0.000 1.299 218 F CA -0.377 57.792 58.000 0.282 0.000 1.698 218 F CB -1.274 37.863 39.000 0.228 0.000 2.719 218 F HN 0.515 nan 8.300 nan 0.000 0.722 219 K N 2.381 122.729 120.400 -0.087 0.000 2.164 219 K HA 1.000 5.332 4.320 0.020 0.000 0.258 219 K C 0.221 176.810 176.600 -0.019 0.000 0.951 219 K CA 0.223 56.445 56.287 -0.108 0.000 0.844 219 K CB 2.115 34.450 32.500 -0.275 0.000 1.099 219 K HN 0.866 nan 8.250 nan 0.000 0.435 220 L N 0.029 121.257 121.223 0.010 0.000 1.364 220 L HA -0.017 4.335 4.340 0.020 0.000 0.296 220 L C 1.795 178.661 176.870 -0.006 0.000 1.340 220 L CA 0.872 55.715 54.840 0.005 0.000 1.805 220 L CB -1.016 41.032 42.059 -0.019 0.000 1.974 220 L HN 1.509 nan 8.230 nan 0.000 0.516 221 I N 0.638 121.194 120.570 -0.025 0.000 5.935 221 I HA -0.207 3.974 4.170 0.020 0.000 0.128 221 I C 0.835 176.942 176.117 -0.016 0.000 1.817 221 I CA 1.552 62.840 61.300 -0.020 0.000 2.060 221 I CB -2.854 nan 38.000 nan 0.000 3.409 221 I HN 0.546 nan 8.210 nan 0.000 0.176 222 G N 0.700 109.490 108.800 -0.017 0.000 3.263 222 G HA2 0.361 4.333 3.960 0.020 0.000 0.246 222 G HA3 0.361 4.333 3.960 0.020 0.000 0.246 222 G C 0.187 175.077 174.900 -0.017 0.000 0.982 222 G CA 0.654 45.745 45.100 -0.014 0.000 1.897 222 G HN 0.844 nan 8.290 nan 0.000 0.624 223 D N 2.249 122.639 120.400 -0.017 0.000 2.597 223 D HA 0.191 4.842 4.640 0.020 0.000 0.228 223 D C 1.532 177.824 176.300 -0.013 0.000 1.120 223 D CA 1.022 55.011 54.000 -0.018 0.000 1.083 223 D CB -0.286 40.503 40.800 -0.017 0.000 1.116 223 D HN 0.601 nan 8.370 nan 0.000 0.487 224 T N 0.000 114.546 114.554 -0.013 0.000 3.816 224 T HA 0.000 4.362 4.350 0.020 0.000 0.228 224 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 224 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 224 T HN 0.000 nan 8.240 nan 0.000 0.658