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 1r45_1_A DATA FIRST_RESID 44 DATA SEQUENCE DTFTEFTNVE EAKKWGNAQY KKYGLSKPEQ EAIKFYTRDA SKINGPLRAN DATA SEQUENCE QGNENGLPAD ILQKVKLIDQ SFSKMKMPQN IILFRGDDPA YLGPEFQDKI DATA SEQUENCE LNKDGTINKT VFEQVKAKFL KKDRTEYGYI STSLMSAQFG GRPIVTKFKV DATA SEQUENCE TNGSKGGYID PISYFPGQLE VLLPRNNSYY ISDMQISPNN RQIMITAMIF DATA SEQUENCE K 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 44 D HA 0.000 nan 4.640 nan 0.000 0.175 44 D C 0.000 176.242 176.300 -0.097 0.000 2.045 44 D CA 0.000 53.954 54.000 -0.077 0.000 0.868 44 D CB 0.000 40.728 40.800 -0.120 0.000 0.688 45 T N 0.785 115.307 114.554 -0.054 0.000 2.855 45 T HA 0.222 4.571 4.350 -0.000 0.000 0.322 45 T C 0.102 174.752 174.700 -0.083 0.000 1.088 45 T CA 0.294 62.399 62.100 0.010 0.000 1.104 45 T CB 0.016 68.882 68.868 -0.004 0.000 0.996 45 T HN 0.070 nan 8.240 nan 0.000 0.549 46 F N 1.322 121.231 119.950 -0.069 0.000 2.410 46 F HA 0.285 4.811 4.527 -0.000 0.000 0.349 46 F C 1.255 176.954 175.800 -0.169 0.000 1.117 46 F CA -0.772 57.162 58.000 -0.110 0.000 1.104 46 F CB 0.886 39.826 39.000 -0.101 0.000 1.122 46 F HN 0.372 nan 8.300 nan 0.000 0.483 47 T N 3.156 117.627 114.554 -0.138 0.000 2.834 47 T HA 0.103 4.453 4.350 -0.000 0.000 0.298 47 T C -0.184 174.306 174.700 -0.351 0.000 0.966 47 T CA -0.197 61.702 62.100 -0.334 0.000 1.141 47 T CB 0.204 68.708 68.868 -0.608 0.000 0.905 47 T HN 0.550 nan 8.240 nan 0.000 0.535 48 E N 3.233 123.267 120.200 -0.276 0.000 2.145 48 E HA 0.319 4.669 4.350 -0.000 0.000 0.262 48 E C -0.969 175.544 176.600 -0.146 0.000 0.883 48 E CA -0.702 55.627 56.400 -0.119 0.000 0.748 48 E CB 0.531 30.265 29.700 0.056 0.000 1.140 48 E HN 0.390 nan 8.360 nan 0.000 0.417 49 F N 2.451 122.421 119.950 0.033 0.000 2.495 49 F HA 0.042 4.569 4.527 -0.000 0.000 0.365 49 F C 1.917 177.742 175.800 0.042 0.000 1.090 49 F CA 0.293 58.305 58.000 0.020 0.000 1.235 49 F CB 1.263 40.271 39.000 0.012 0.000 1.119 49 F HN 0.513 nan 8.300 nan 0.000 0.562 50 T N -1.164 113.513 114.554 0.204 0.000 3.081 50 T HA 0.138 4.487 4.350 -0.000 0.000 0.255 50 T C 0.020 174.776 174.700 0.093 0.000 1.113 50 T CA 0.372 62.539 62.100 0.112 0.000 1.082 50 T CB -0.690 68.221 68.868 0.072 0.000 0.939 50 T HN 0.651 nan 8.240 nan 0.000 0.506 51 N N -1.462 117.310 118.700 0.121 0.000 2.823 51 N HA 0.377 5.117 4.740 -0.000 0.000 0.251 51 N C 0.253 175.793 175.510 0.049 0.000 1.392 51 N CA -0.820 52.270 53.050 0.066 0.000 0.864 51 N CB 1.198 39.714 38.487 0.048 0.000 1.481 51 N HN -0.213 nan 8.380 nan 0.000 0.508 52 V N 0.476 120.401 119.914 0.019 0.000 2.332 52 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 52 V C 2.072 178.155 176.094 -0.019 0.000 1.055 52 V CA 1.988 64.288 62.300 0.000 0.000 1.038 52 V CB -0.859 30.965 31.823 0.000 0.000 0.651 52 V HN 0.740 nan 8.190 nan 0.000 0.450 53 E N -0.338 119.859 120.200 -0.005 0.000 2.058 53 E HA -0.294 4.056 4.350 -0.000 0.000 0.194 53 E C 2.287 178.870 176.600 -0.028 0.000 0.997 53 E CA 1.620 58.014 56.400 -0.010 0.000 0.801 53 E CB -0.115 29.589 29.700 0.007 0.000 0.746 53 E HN 0.518 nan 8.360 nan 0.000 0.450 54 E N 0.400 120.602 120.200 0.002 0.000 2.106 54 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 54 E C 1.763 178.211 176.600 -0.254 0.000 0.984 54 E CA 1.139 57.558 56.400 0.032 0.000 0.806 54 E CB -0.174 29.654 29.700 0.215 0.000 0.750 54 E HN 0.263 nan 8.360 nan 0.000 0.458 55 A N 0.742 123.324 122.820 -0.396 0.000 1.877 55 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 55 A C 2.002 179.260 177.584 -0.544 0.000 1.186 55 A CA 1.851 53.365 52.037 -0.872 0.000 0.620 55 A CB -0.398 18.384 19.000 -0.363 0.000 0.822 55 A HN 0.166 nan 8.150 nan 0.000 0.443 56 K N -0.300 119.949 120.400 -0.251 0.000 2.097 56 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 56 K C 2.176 178.647 176.600 -0.215 0.000 1.049 56 K CA 1.527 57.713 56.287 -0.168 0.000 0.933 56 K CB -0.138 32.344 32.500 -0.030 0.000 0.717 56 K HN 0.526 nan 8.250 nan 0.000 0.442 57 K N 0.334 120.639 120.400 -0.158 0.000 2.032 57 K HA -0.227 4.093 4.320 -0.000 0.000 0.209 57 K C 1.978 178.508 176.600 -0.117 0.000 1.048 57 K CA 1.741 57.969 56.287 -0.097 0.000 0.927 57 K CB -0.217 32.272 32.500 -0.019 0.000 0.712 57 K HN 0.287 nan 8.250 nan 0.000 0.441 58 W N 0.752 121.852 121.300 -0.333 0.000 2.381 58 W HA -0.012 4.648 4.660 -0.000 0.000 0.301 58 W C 1.826 178.140 176.519 -0.342 0.000 1.205 58 W CA 1.935 59.148 57.345 -0.220 0.000 1.285 58 W CB -0.642 28.813 29.460 -0.007 0.000 1.133 58 W HN 0.177 nan 8.180 nan 0.000 0.521 59 G N 0.725 109.220 108.800 -0.509 0.000 2.421 59 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.216 59 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.216 59 G C 1.433 175.852 174.900 -0.801 0.000 1.171 59 G CA 1.313 45.657 45.100 -1.258 0.000 0.775 59 G HN 0.242 nan 8.290 nan 0.000 0.543 60 N N 1.266 119.693 118.700 -0.455 0.000 2.120 60 N HA -0.082 4.658 4.740 -0.000 0.000 0.188 60 N C 2.503 177.900 175.510 -0.187 0.000 1.024 60 N CA 1.302 54.273 53.050 -0.131 0.000 0.852 60 N CB -0.553 37.889 38.487 -0.076 0.000 1.003 60 N HN 0.307 nan 8.380 nan 0.000 0.424 61 A N 0.976 123.616 122.820 -0.300 0.000 1.940 61 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 61 A C 2.159 179.508 177.584 -0.392 0.000 1.176 61 A CA 1.249 53.112 52.037 -0.290 0.000 0.631 61 A CB -0.305 18.536 19.000 -0.264 0.000 0.814 61 A HN 0.160 nan 8.150 nan 0.000 0.446 62 Q N -1.727 117.706 119.800 -0.613 0.000 2.096 62 Q HA -0.108 4.232 4.340 -0.000 0.000 0.197 62 Q C 1.919 177.410 176.000 -0.849 0.000 0.964 62 Q CA 1.632 57.059 55.803 -0.627 0.000 0.838 62 Q CB -0.765 27.508 28.738 -0.775 0.000 0.906 62 Q HN 0.849 nan 8.270 nan 0.000 0.444 63 Y N 2.093 121.869 120.300 -0.874 0.000 2.193 63 Y HA -0.238 4.312 4.550 -0.000 0.000 0.285 63 Y C 1.771 177.251 175.900 -0.700 0.000 1.166 63 Y CA 1.570 59.048 58.100 -1.036 0.000 1.181 63 Y CB 0.104 38.416 38.460 -0.247 0.000 0.976 63 Y HN -0.056 nan 8.280 nan 0.000 0.520 64 K N 0.660 120.806 120.400 -0.424 0.000 2.281 64 K HA -0.169 4.151 4.320 -0.000 0.000 0.203 64 K C 1.564 177.953 176.600 -0.351 0.000 1.046 64 K CA 1.627 57.723 56.287 -0.318 0.000 0.938 64 K CB -0.193 32.218 32.500 -0.148 0.000 0.737 64 K HN 0.494 nan 8.250 nan 0.000 0.458 65 K N -0.615 119.546 120.400 -0.399 0.000 2.393 65 K HA 0.016 4.335 4.320 -0.000 0.000 0.193 65 K C 1.601 178.138 176.600 -0.105 0.000 1.026 65 K CA 0.152 56.311 56.287 -0.213 0.000 1.064 65 K CB 0.098 32.514 32.500 -0.140 0.000 0.833 65 K HN 0.016 nan 8.250 nan 0.000 0.521 66 Y N 0.906 121.057 120.300 -0.248 0.000 2.163 66 Y HA -0.006 4.544 4.550 -0.000 0.000 0.288 66 Y C 1.842 177.630 175.900 -0.187 0.000 1.136 66 Y CA 0.768 58.738 58.100 -0.217 0.000 1.147 66 Y CB -0.976 37.317 38.460 -0.278 0.000 0.987 66 Y HN 0.239 nan 8.280 nan 0.000 0.509 67 G N 0.787 109.545 108.800 -0.070 0.000 2.295 67 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.287 67 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.287 67 G C -0.050 174.822 174.900 -0.046 0.000 1.055 67 G CA 0.135 45.196 45.100 -0.065 0.000 0.922 67 G HN 0.282 nan 8.290 nan 0.000 0.503 68 L N 0.961 122.154 121.223 -0.049 0.000 2.525 68 L HA 0.272 4.612 4.340 -0.000 0.000 0.278 68 L C 1.678 178.528 176.870 -0.034 0.000 1.218 68 L CA 0.392 55.205 54.840 -0.046 0.000 0.878 68 L CB 0.483 42.525 42.059 -0.029 0.000 1.127 68 L HN 0.594 nan 8.230 nan 0.000 0.492 69 S N 2.849 118.527 115.700 -0.037 0.000 2.596 69 S HA 0.047 4.517 4.470 -0.000 0.000 0.260 69 S C 1.017 175.608 174.600 -0.015 0.000 1.336 69 S CA -0.528 57.657 58.200 -0.025 0.000 0.993 69 S CB 1.183 64.366 63.200 -0.027 0.000 0.923 69 S HN 0.693 nan 8.310 nan 0.000 0.567 70 K N 1.221 121.616 120.400 -0.009 0.000 2.009 70 K HA -0.057 4.263 4.320 -0.000 0.000 0.210 70 K C -0.957 175.641 176.600 -0.005 0.000 1.049 70 K CA 1.737 58.023 56.287 -0.001 0.000 0.929 70 K CB -1.806 30.694 32.500 -0.000 0.000 0.714 70 K HN 0.487 nan 8.250 nan 0.000 0.440 71 P HA -0.066 nan 4.420 nan 0.000 0.219 71 P C 0.759 178.043 177.300 -0.028 0.000 1.150 71 P CA 1.235 64.323 63.100 -0.020 0.000 0.814 71 P CB 0.022 31.708 31.700 -0.024 0.000 0.787 72 E N -0.310 119.867 120.200 -0.039 0.000 2.077 72 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 72 E C 2.182 178.752 176.600 -0.050 0.000 0.989 72 E CA 1.063 57.424 56.400 -0.066 0.000 0.800 72 E CB -0.374 29.271 29.700 -0.092 0.000 0.746 72 E HN 0.393 nan 8.360 nan 0.000 0.452 73 Q N 0.421 120.213 119.800 -0.014 0.000 2.079 73 Q HA -0.171 4.169 4.340 -0.000 0.000 0.200 73 Q C 2.032 178.052 176.000 0.033 0.000 0.974 73 Q CA 1.104 56.919 55.803 0.021 0.000 0.840 73 Q CB -0.002 28.765 28.738 0.048 0.000 0.898 73 Q HN 0.356 nan 8.270 nan 0.000 0.430 74 E N 0.472 120.689 120.200 0.029 0.000 2.106 74 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 74 E C 1.935 178.583 176.600 0.079 0.000 0.984 74 E CA 0.828 57.260 56.400 0.053 0.000 0.806 74 E CB -0.059 29.660 29.700 0.032 0.000 0.750 74 E HN 0.308 nan 8.360 nan 0.000 0.458 75 A N 1.343 124.183 122.820 0.033 0.000 1.898 75 A HA -0.131 4.188 4.320 -0.000 0.000 0.216 75 A C 2.171 179.826 177.584 0.117 0.000 1.181 75 A CA 0.884 52.951 52.037 0.049 0.000 0.620 75 A CB -0.492 18.495 19.000 -0.020 0.000 0.819 75 A HN 0.107 nan 8.150 nan 0.000 0.442 76 I N -0.495 120.094 120.570 0.032 0.000 2.226 76 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 76 I C 2.522 178.733 176.117 0.155 0.000 1.100 76 I CA 1.787 63.105 61.300 0.030 0.000 1.374 76 I CB -0.213 37.744 38.000 -0.071 0.000 1.057 76 I HN 0.369 nan 8.210 nan 0.000 0.413 77 K N 0.970 121.452 120.400 0.136 0.000 2.057 77 K HA -0.247 4.073 4.320 -0.000 0.000 0.207 77 K C 2.259 178.962 176.600 0.173 0.000 1.049 77 K CA 1.647 58.020 56.287 0.144 0.000 0.931 77 K CB -0.246 32.324 32.500 0.116 0.000 0.714 77 K HN 0.174 nan 8.250 nan 0.000 0.440 78 F N 0.705 120.690 119.950 0.057 0.000 2.095 78 F HA -0.278 4.249 4.527 -0.000 0.000 0.298 78 F C 2.133 177.959 175.800 0.043 0.000 1.104 78 F CA 1.792 59.809 58.000 0.027 0.000 1.232 78 F CB -0.590 38.431 39.000 0.033 0.000 0.987 78 F HN 0.163 nan 8.300 nan 0.000 0.475 79 Y N 1.439 121.829 120.300 0.150 0.000 2.128 79 Y HA -0.287 4.262 4.550 -0.000 0.000 0.284 79 Y C 2.792 178.675 175.900 -0.028 0.000 1.154 79 Y CA 2.612 60.742 58.100 0.050 0.000 1.149 79 Y CB -1.044 37.455 38.460 0.064 0.000 0.976 79 Y HN 0.224 nan 8.280 nan 0.000 0.505 80 T N -1.509 113.121 114.554 0.126 0.000 2.915 80 T HA -0.193 4.157 4.350 -0.000 0.000 0.269 80 T C 1.989 176.697 174.700 0.013 0.000 1.071 80 T CA 1.305 63.465 62.100 0.101 0.000 1.132 80 T CB -0.513 68.488 68.868 0.221 0.000 0.878 80 T HN 0.457 nan 8.240 nan 0.000 0.479 81 R N 1.566 121.918 120.500 -0.246 0.000 2.081 81 R HA -0.057 4.283 4.340 -0.000 0.000 0.235 81 R C -0.139 175.976 176.300 -0.307 0.000 1.131 81 R CA 1.708 57.454 56.100 -0.590 0.000 0.960 81 R CB 0.067 29.833 30.300 -0.890 0.000 0.856 81 R HN 0.419 nan 8.270 nan 0.000 0.436 82 D N -2.005 118.173 120.400 -0.370 0.000 2.296 82 D HA 0.135 4.775 4.640 -0.000 0.000 0.224 82 D C -0.232 175.842 176.300 -0.376 0.000 1.324 82 D CA 0.155 53.978 54.000 -0.294 0.000 0.940 82 D CB 1.234 41.863 40.800 -0.284 0.000 1.492 82 D HN 0.131 nan 8.370 nan 0.000 0.531 83 A N 2.131 124.694 122.820 -0.429 0.000 2.019 83 A HA -0.109 4.210 4.320 -0.000 0.000 0.219 83 A C 2.061 179.504 177.584 -0.235 0.000 1.164 83 A CA 1.889 53.532 52.037 -0.656 0.000 0.644 83 A CB -0.375 18.146 19.000 -0.799 0.000 0.805 83 A HN 0.624 nan 8.150 nan 0.000 0.449 84 S N -0.110 115.510 115.700 -0.133 0.000 2.442 84 S HA -0.148 4.322 4.470 -0.000 0.000 0.236 84 S C 1.599 176.207 174.600 0.015 0.000 1.007 84 S CA 1.291 59.476 58.200 -0.026 0.000 0.965 84 S CB -0.253 62.933 63.200 -0.023 0.000 0.773 84 S HN 0.480 nan 8.310 nan 0.000 0.504 85 K N 0.556 120.943 120.400 -0.021 0.000 2.439 85 K HA 0.196 4.516 4.320 -0.000 0.000 0.197 85 K C 1.490 178.220 176.600 0.217 0.000 1.041 85 K CA 0.417 56.751 56.287 0.078 0.000 0.970 85 K CB -0.210 32.305 32.500 0.025 0.000 0.773 85 K HN 0.456 nan 8.250 nan 0.000 0.479 86 I N 0.552 121.263 120.570 0.236 0.000 3.136 86 I HA -0.055 4.115 4.170 -0.000 0.000 0.262 86 I C 1.368 177.667 176.117 0.304 0.000 1.132 86 I CA 0.481 61.995 61.300 0.358 0.000 1.450 86 I CB -0.802 37.553 38.000 0.592 0.000 1.315 86 I HN 0.029 nan 8.210 nan 0.000 0.460 87 N N 1.628 120.502 118.700 0.289 0.000 2.331 87 N HA -0.066 4.674 4.740 -0.000 0.000 0.180 87 N C 1.901 177.506 175.510 0.158 0.000 1.019 87 N CA 1.286 54.482 53.050 0.243 0.000 0.881 87 N CB -0.394 38.243 38.487 0.252 0.000 0.972 87 N HN 0.376 nan 8.380 nan 0.000 0.435 88 G N 2.047 110.922 108.800 0.125 0.000 2.453 88 G HA2 -0.163 3.796 3.960 -0.000 0.000 0.215 88 G HA3 -0.163 3.796 3.960 -0.000 0.000 0.215 88 G C -0.738 174.209 174.900 0.078 0.000 1.201 88 G CA 0.559 45.714 45.100 0.091 0.000 0.784 88 G HN 0.319 nan 8.290 nan 0.000 0.545 89 P HA -0.053 nan 4.420 nan 0.000 0.217 89 P C 2.015 179.335 177.300 0.034 0.000 1.148 89 P CA 0.705 63.840 63.100 0.059 0.000 0.828 89 P CB -0.086 31.663 31.700 0.083 0.000 0.783 90 L N -1.249 120.010 121.223 0.061 0.000 2.056 90 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 90 L C 2.672 179.512 176.870 -0.050 0.000 1.078 90 L CA 1.524 56.375 54.840 0.018 0.000 0.749 90 L CB -0.516 41.577 42.059 0.056 0.000 0.901 90 L HN -0.110 nan 8.230 nan 0.000 0.433 91 R N -0.245 120.279 120.500 0.040 0.000 2.081 91 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 91 R C 2.429 178.681 176.300 -0.081 0.000 1.131 91 R CA 1.288 57.414 56.100 0.043 0.000 0.960 91 R CB -0.511 29.876 30.300 0.146 0.000 0.856 91 R HN 0.351 nan 8.270 nan 0.000 0.436 92 A N 1.583 124.379 122.820 -0.039 0.000 1.917 92 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 92 A C 1.579 179.101 177.584 -0.104 0.000 1.182 92 A CA 1.546 53.555 52.037 -0.046 0.000 0.633 92 A CB -0.346 18.646 19.000 -0.013 0.000 0.819 92 A HN 0.299 nan 8.150 nan 0.000 0.448 93 N N -0.391 118.224 118.700 -0.141 0.000 2.268 93 N HA 0.074 4.814 4.740 -0.000 0.000 0.204 93 N C -0.547 174.776 175.510 -0.311 0.000 1.124 93 N CA 0.345 53.295 53.050 -0.166 0.000 0.838 93 N CB 0.241 38.667 38.487 -0.102 0.000 0.994 93 N HN 0.546 nan 8.380 nan 0.000 0.489 94 Q N -0.566 118.879 119.800 -0.592 0.000 2.453 94 Q HA -0.237 4.103 4.340 -0.000 0.000 0.294 94 Q C 0.801 176.219 176.000 -0.969 0.000 1.295 94 Q CA 0.484 55.534 55.803 -1.256 0.000 0.853 94 Q CB -1.835 26.558 28.738 -0.575 0.000 1.193 94 Q HN 0.560 nan 8.270 nan 0.000 0.461 95 G N -0.226 108.192 108.800 -0.636 0.000 2.184 95 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.264 95 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.264 95 G C -0.022 174.834 174.900 -0.073 0.000 0.975 95 G CA 0.167 45.183 45.100 -0.140 0.000 0.642 95 G HN 0.488 nan 8.290 nan 0.000 0.536 96 N N 1.720 120.353 118.700 -0.111 0.000 2.448 96 N HA 0.267 5.006 4.740 -0.000 0.000 0.250 96 N C 1.660 177.151 175.510 -0.032 0.000 1.136 96 N CA 0.513 53.532 53.050 -0.052 0.000 0.953 96 N CB 0.255 38.708 38.487 -0.057 0.000 1.251 96 N HN 0.708 nan 8.380 nan 0.000 0.502 97 E N 2.059 122.256 120.200 -0.006 0.000 2.265 97 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 97 E C 0.492 177.096 176.600 0.008 0.000 0.996 97 E CA 1.201 57.608 56.400 0.011 0.000 0.832 97 E CB -0.293 29.426 29.700 0.033 0.000 0.756 97 E HN 0.615 nan 8.360 nan 0.000 0.491 98 N N 0.479 119.179 118.700 0.001 0.000 2.453 98 N HA -0.040 4.700 4.740 -0.000 0.000 0.183 98 N C 1.666 177.173 175.510 -0.004 0.000 1.041 98 N CA 0.652 53.702 53.050 0.001 0.000 0.900 98 N CB 0.029 38.516 38.487 0.000 0.000 0.961 98 N HN 0.335 nan 8.380 nan 0.000 0.443 99 G N 0.065 108.857 108.800 -0.012 0.000 3.042 99 G HA2 0.137 4.096 3.960 -0.000 0.000 0.212 99 G HA3 0.137 4.096 3.960 -0.000 0.000 0.212 99 G C 0.386 175.281 174.900 -0.008 0.000 1.166 99 G CA -0.238 44.853 45.100 -0.015 0.000 0.767 99 G HN 0.068 nan 8.290 nan 0.000 0.546 100 L N 1.089 122.312 121.223 -0.001 0.000 2.452 100 L HA 0.255 4.595 4.340 -0.000 0.000 0.267 100 L C -1.828 175.049 176.870 0.012 0.000 1.188 100 L CA -1.759 53.087 54.840 0.011 0.000 0.821 100 L CB 0.466 42.540 42.059 0.025 0.000 1.102 100 L HN -0.080 nan 8.230 nan 0.000 0.470 101 P HA -0.027 nan 4.420 nan 0.000 0.267 101 P C 0.059 177.364 177.300 0.007 0.000 1.200 101 P CA 0.003 63.111 63.100 0.012 0.000 0.772 101 P CB 0.715 32.426 31.700 0.018 0.000 0.855 102 A N 3.172 125.992 122.820 0.001 0.000 1.940 102 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 102 A C 1.814 179.389 177.584 -0.015 0.000 1.176 102 A CA 2.043 54.077 52.037 -0.005 0.000 0.631 102 A CB -1.177 17.819 19.000 -0.007 0.000 0.814 102 A HN 0.707 nan 8.150 nan 0.000 0.446 103 D N 0.177 120.562 120.400 -0.024 0.000 2.144 103 D HA -0.154 4.486 4.640 -0.000 0.000 0.200 103 D C 1.705 177.965 176.300 -0.068 0.000 0.978 103 D CA 1.248 55.214 54.000 -0.057 0.000 0.833 103 D CB -0.450 40.308 40.800 -0.070 0.000 0.961 103 D HN 0.373 nan 8.370 nan 0.000 0.470 104 I N 0.618 121.174 120.570 -0.024 0.000 2.353 104 I HA -0.113 4.057 4.170 -0.000 0.000 0.248 104 I C 2.589 178.725 176.117 0.033 0.000 1.119 104 I CA 0.311 61.618 61.300 0.012 0.000 1.417 104 I CB -1.045 36.993 38.000 0.063 0.000 1.078 104 I HN 0.069 nan 8.210 nan 0.000 0.421 105 L N 1.119 122.356 121.223 0.024 0.000 2.042 105 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 105 L C 2.572 179.456 176.870 0.023 0.000 1.076 105 L CA 1.935 56.793 54.840 0.031 0.000 0.749 105 L CB -0.902 41.169 42.059 0.019 0.000 0.893 105 L HN 0.243 nan 8.230 nan 0.000 0.432 106 Q N -0.106 119.692 119.800 -0.003 0.000 2.124 106 Q HA -0.250 4.090 4.340 -0.000 0.000 0.202 106 Q C 2.198 178.189 176.000 -0.016 0.000 0.977 106 Q CA 1.976 57.771 55.803 -0.014 0.000 0.850 106 Q CB -0.010 28.707 28.738 -0.036 0.000 0.901 106 Q HN 0.623 nan 8.270 nan 0.000 0.429 107 K N -0.582 119.801 120.400 -0.029 0.000 2.062 107 K HA -0.050 4.270 4.320 -0.000 0.000 0.205 107 K C 2.183 178.814 176.600 0.052 0.000 1.051 107 K CA 1.097 57.371 56.287 -0.022 0.000 0.941 107 K CB 0.050 32.507 32.500 -0.072 0.000 0.719 107 K HN 0.018 nan 8.250 nan 0.000 0.440 108 V N 2.139 122.119 119.914 0.110 0.000 2.343 108 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 108 V C 2.038 178.228 176.094 0.159 0.000 1.051 108 V CA 1.728 64.150 62.300 0.204 0.000 1.036 108 V CB -0.355 31.591 31.823 0.206 0.000 0.654 108 V HN 0.291 nan 8.190 nan 0.000 0.451 109 K N -0.359 120.096 120.400 0.091 0.000 2.063 109 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 109 K C 2.105 178.732 176.600 0.046 0.000 1.048 109 K CA 1.363 57.692 56.287 0.070 0.000 0.928 109 K CB -0.310 32.214 32.500 0.041 0.000 0.713 109 K HN 0.356 nan 8.250 nan 0.000 0.442 110 L N 0.706 121.938 121.223 0.014 0.000 2.017 110 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 110 L C 2.323 179.150 176.870 -0.073 0.000 1.073 110 L CA 1.197 56.021 54.840 -0.028 0.000 0.745 110 L CB -0.330 41.705 42.059 -0.041 0.000 0.894 110 L HN 0.170 nan 8.230 nan 0.000 0.432 111 I N -0.484 120.040 120.570 -0.077 0.000 2.252 111 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 111 I C 2.069 178.125 176.117 -0.101 0.000 1.102 111 I CA 1.039 62.201 61.300 -0.230 0.000 1.385 111 I CB -0.422 37.345 38.000 -0.390 0.000 1.064 111 I HN 0.242 nan 8.210 nan 0.000 0.414 112 D N 0.726 121.234 120.400 0.180 0.000 2.123 112 D HA -0.220 4.420 4.640 -0.000 0.000 0.196 112 D C 2.234 178.658 176.300 0.207 0.000 0.992 112 D CA 1.311 55.515 54.000 0.340 0.000 0.833 112 D CB -0.302 40.653 40.800 0.258 0.000 0.954 112 D HN 0.419 nan 8.370 nan 0.000 0.455 113 Q N 0.171 120.008 119.800 0.062 0.000 2.170 113 Q HA -0.107 4.233 4.340 -0.000 0.000 0.203 113 Q C 2.227 178.192 176.000 -0.058 0.000 0.976 113 Q CA 1.430 57.243 55.803 0.017 0.000 0.858 113 Q CB -0.071 28.665 28.738 -0.004 0.000 0.907 113 Q HN 0.311 nan 8.270 nan 0.000 0.433 114 S N -0.041 115.541 115.700 -0.197 0.000 2.419 114 S HA -0.139 4.331 4.470 -0.000 0.000 0.233 114 S C 1.491 175.865 174.600 -0.377 0.000 1.016 114 S CA 0.806 58.803 58.200 -0.337 0.000 0.974 114 S CB -0.433 62.471 63.200 -0.493 0.000 0.786 114 S HN 0.280 nan 8.310 nan 0.000 0.492 115 F N 2.449 122.346 119.950 -0.088 0.000 2.604 115 F HA 0.182 4.709 4.527 -0.000 0.000 0.298 115 F C 2.559 178.320 175.800 -0.065 0.000 1.131 115 F CA 0.358 58.306 58.000 -0.087 0.000 1.457 115 F CB -0.691 38.290 39.000 -0.031 0.000 1.095 115 F HN 0.176 nan 8.300 nan 0.000 0.574 116 S N -0.320 115.427 115.700 0.078 0.000 2.469 116 S HA -0.144 4.326 4.470 -0.000 0.000 0.238 116 S C 1.816 176.421 174.600 0.009 0.000 0.998 116 S CA 1.073 59.301 58.200 0.048 0.000 0.957 116 S CB -0.181 63.037 63.200 0.029 0.000 0.764 116 S HN 0.427 nan 8.310 nan 0.000 0.514 117 K N -0.093 120.274 120.400 -0.055 0.000 2.354 117 K HA 0.293 4.613 4.320 -0.000 0.000 0.194 117 K C -0.047 176.467 176.600 -0.142 0.000 1.038 117 K CA 0.342 56.585 56.287 -0.073 0.000 1.052 117 K CB 0.354 32.791 32.500 -0.105 0.000 0.861 117 K HN 0.302 nan 8.250 nan 0.000 0.535 118 M N 2.231 121.698 119.600 -0.221 0.000 2.046 118 M HA 0.304 4.784 4.480 -0.000 0.000 0.309 118 M C -1.026 175.285 176.300 0.017 0.000 0.935 118 M CA -0.504 54.580 55.300 -0.361 0.000 0.915 118 M CB 1.410 33.624 32.600 -0.645 0.000 1.474 118 M HN -0.254 nan 8.290 nan 0.000 0.415 119 K N 3.002 123.470 120.400 0.113 0.000 2.426 119 K HA 0.587 4.907 4.320 -0.000 0.000 0.251 119 K C -0.770 175.962 176.600 0.220 0.000 0.941 119 K CA -0.872 55.508 56.287 0.155 0.000 0.808 119 K CB 2.302 34.876 32.500 0.123 0.000 1.265 119 K HN 0.529 nan 8.250 nan 0.000 0.432 120 M N 3.728 123.465 119.600 0.228 0.000 2.246 120 M HA 0.085 4.565 4.480 -0.000 0.000 0.350 120 M C -1.340 175.117 176.300 0.261 0.000 1.406 120 M CA -2.263 53.219 55.300 0.303 0.000 1.089 120 M CB -0.315 32.425 32.600 0.232 0.000 1.782 120 M HN 0.243 nan 8.290 nan 0.000 0.457 121 P HA -0.041 nan 4.420 nan 0.000 0.236 121 P C -0.498 176.927 177.300 0.208 0.000 1.177 121 P CA 0.777 64.023 63.100 0.244 0.000 0.773 121 P CB 0.438 32.287 31.700 0.248 0.000 0.878 122 Q N -1.699 118.225 119.800 0.207 0.000 2.522 122 Q HA 0.354 4.693 4.340 -0.000 0.000 0.285 122 Q C -1.183 174.786 176.000 -0.052 0.000 0.982 122 Q CA -1.056 54.782 55.803 0.058 0.000 0.805 122 Q CB 0.295 29.072 28.738 0.065 0.000 1.457 122 Q HN -0.288 nan 8.270 nan 0.000 0.394 123 N N 1.109 119.672 118.700 -0.228 0.000 2.411 123 N HA 0.267 5.006 4.740 -0.000 0.000 0.261 123 N C -0.886 174.465 175.510 -0.264 0.000 1.248 123 N CA 0.442 53.211 53.050 -0.469 0.000 0.885 123 N CB 0.451 38.224 38.487 -1.190 0.000 1.062 123 N HN 0.630 nan 8.380 nan 0.000 0.471 124 I N 1.829 122.391 120.570 -0.015 0.000 2.894 124 I HA 0.387 4.557 4.170 -0.000 0.000 0.302 124 I C -1.257 174.910 176.117 0.084 0.000 1.188 124 I CA -0.886 60.385 61.300 -0.048 0.000 1.014 124 I CB 1.689 39.580 38.000 -0.182 0.000 1.242 124 I HN 0.187 nan 8.210 nan 0.000 0.430 125 I N 7.015 127.548 120.570 -0.061 0.000 2.359 125 I HA 0.467 4.637 4.170 -0.000 0.000 0.294 125 I C -0.439 175.518 176.117 -0.266 0.000 0.987 125 I CA -0.437 60.747 61.300 -0.194 0.000 1.225 125 I CB 1.155 39.022 38.000 -0.222 0.000 1.366 125 I HN 0.437 nan 8.210 nan 0.000 0.466 126 L N 5.716 126.719 121.223 -0.366 0.000 2.333 126 L HA 0.603 4.943 4.340 -0.000 0.000 0.263 126 L C -1.135 175.488 176.870 -0.411 0.000 1.014 126 L CA -0.678 54.040 54.840 -0.203 0.000 0.820 126 L CB 2.284 44.344 42.059 0.002 0.000 1.352 126 L HN 0.249 nan 8.230 nan 0.000 0.421 127 F N 0.251 120.343 119.950 0.237 0.000 2.563 127 F HA 0.711 5.238 4.527 -0.000 0.000 0.316 127 F C -0.153 175.680 175.800 0.056 0.000 1.076 127 F CA -0.665 57.448 58.000 0.189 0.000 0.921 127 F CB 2.151 41.341 39.000 0.317 0.000 1.209 127 F HN 0.280 nan 8.300 nan 0.000 0.462 128 R N 0.690 121.124 120.500 -0.111 0.000 2.564 128 R HA 0.664 5.004 4.340 -0.000 0.000 0.284 128 R C -0.823 174.903 176.300 -0.957 0.000 1.031 128 R CA -0.659 55.108 56.100 -0.554 0.000 0.904 128 R CB 1.862 32.097 30.300 -0.107 0.000 1.199 128 R HN 0.892 nan 8.270 nan 0.000 0.443 129 G N 1.655 109.545 108.800 -1.517 0.000 2.425 129 G HA2 0.420 4.380 3.960 -0.000 0.000 0.302 129 G HA3 0.420 4.380 3.960 -0.000 0.000 0.302 129 G C -1.080 173.597 174.900 -0.371 0.000 1.159 129 G CA -0.067 44.568 45.100 -0.774 0.000 0.865 129 G HN 0.591 nan 8.290 nan 0.000 0.515 130 D N -1.155 119.101 120.400 -0.241 0.000 2.665 130 D HA 0.308 4.948 4.640 -0.000 0.000 0.287 130 D C -1.220 175.038 176.300 -0.069 0.000 1.266 130 D CA -0.425 53.478 54.000 -0.161 0.000 0.830 130 D CB 2.604 43.238 40.800 -0.278 0.000 1.356 130 D HN 0.282 nan 8.370 nan 0.000 0.437 131 D N -0.264 120.134 120.400 -0.004 0.000 2.392 131 D HA 0.308 4.948 4.640 -0.000 0.000 0.246 131 D C -1.655 174.695 176.300 0.084 0.000 1.013 131 D CA -1.344 52.677 54.000 0.034 0.000 0.993 131 D CB 1.539 42.363 40.800 0.039 0.000 1.219 131 D HN -0.013 nan 8.370 nan 0.000 0.538 132 P HA -0.086 nan 4.420 nan 0.000 0.221 132 P C 0.976 178.364 177.300 0.148 0.000 1.145 132 P CA 1.089 64.261 63.100 0.119 0.000 0.795 132 P CB 0.150 31.910 31.700 0.100 0.000 0.775 133 A N -1.134 121.762 122.820 0.127 0.000 2.076 133 A HA -0.250 4.070 4.320 -0.000 0.000 0.220 133 A C 2.101 179.772 177.584 0.144 0.000 1.160 133 A CA 1.271 53.382 52.037 0.123 0.000 0.653 133 A CB -1.870 17.189 19.000 0.098 0.000 0.801 133 A HN 0.201 nan 8.150 nan 0.000 0.455 134 Y N 0.552 120.871 120.300 0.033 0.000 2.256 134 Y HA -0.147 4.403 4.550 -0.000 0.000 0.288 134 Y C 1.609 177.507 175.900 -0.004 0.000 1.155 134 Y CA 1.785 59.885 58.100 -0.001 0.000 1.203 134 Y CB -0.218 38.208 38.460 -0.056 0.000 0.980 134 Y HN 0.258 nan 8.280 nan 0.000 0.530 135 L N 0.046 121.267 121.223 -0.003 0.000 2.554 135 L HA 0.236 4.576 4.340 -0.000 0.000 0.226 135 L C 1.061 178.150 176.870 0.365 0.000 1.137 135 L CA 0.327 55.231 54.840 0.107 0.000 0.863 135 L CB -0.993 41.234 42.059 0.280 0.000 0.985 135 L HN 0.410 nan 8.230 nan 0.000 0.451 136 G N -0.144 108.766 108.800 0.183 0.000 2.662 136 G HA2 -0.150 3.809 3.960 -0.000 0.000 0.686 136 G HA3 -0.150 3.809 3.960 -0.000 0.000 0.686 136 G C -2.404 172.543 174.900 0.079 0.000 1.271 136 G CA -0.732 44.446 45.100 0.129 0.000 0.816 136 G HN -0.088 nan 8.290 nan 0.000 0.608 137 P HA -0.053 nan 4.420 nan 0.000 0.218 137 P C 1.689 178.955 177.300 -0.058 0.000 1.148 137 P CA 1.880 64.976 63.100 -0.007 0.000 0.822 137 P CB 0.052 31.739 31.700 -0.021 0.000 0.784 138 E N -1.821 118.268 120.200 -0.184 0.000 2.427 138 E HA -0.093 4.257 4.350 -0.000 0.000 0.196 138 E C 0.745 177.131 176.600 -0.356 0.000 1.028 138 E CA 0.870 57.069 56.400 -0.337 0.000 0.864 138 E CB -0.513 28.854 29.700 -0.556 0.000 0.813 138 E HN 0.219 nan 8.360 nan 0.000 0.514 139 F N 1.279 121.263 119.950 0.057 0.000 2.740 139 F HA 0.137 4.664 4.527 -0.000 0.000 0.304 139 F C 2.350 178.194 175.800 0.074 0.000 1.098 139 F CA 0.056 58.101 58.000 0.075 0.000 1.258 139 F CB 0.002 39.073 39.000 0.119 0.000 1.061 139 F HN 0.002 nan 8.300 nan 0.000 0.598 140 Q N 0.078 120.014 119.800 0.227 0.000 2.181 140 Q HA -0.171 4.169 4.340 -0.000 0.000 0.205 140 Q C 0.282 176.356 176.000 0.124 0.000 0.980 140 Q CA 2.036 57.937 55.803 0.163 0.000 0.862 140 Q CB -0.405 28.405 28.738 0.119 0.000 0.905 140 Q HN 0.250 nan 8.270 nan 0.000 0.429 141 D N 0.251 120.715 120.400 0.105 0.000 2.340 141 D HA 0.061 4.701 4.640 -0.000 0.000 0.217 141 D C 0.872 177.225 176.300 0.089 0.000 1.081 141 D CA 0.251 54.299 54.000 0.080 0.000 0.842 141 D CB 0.478 41.311 40.800 0.055 0.000 0.934 141 D HN 0.392 nan 8.370 nan 0.000 0.511 142 K N -0.132 120.346 120.400 0.130 0.000 2.435 142 K HA 0.115 4.435 4.320 -0.000 0.000 0.199 142 K C 1.623 178.305 176.600 0.137 0.000 1.153 142 K CA -0.280 56.087 56.287 0.133 0.000 0.974 142 K CB 0.802 33.406 32.500 0.172 0.000 0.997 142 K HN -0.044 nan 8.250 nan 0.000 0.547 143 I N 1.762 122.425 120.570 0.154 0.000 2.676 143 I HA -0.022 4.148 4.170 -0.000 0.000 0.259 143 I C 0.370 176.528 176.117 0.069 0.000 1.194 143 I CA 0.769 62.139 61.300 0.117 0.000 1.473 143 I CB 0.089 38.160 38.000 0.118 0.000 1.096 143 I HN -0.012 nan 8.210 nan 0.000 0.443 144 L N 1.646 122.906 121.223 0.061 0.000 2.282 144 L HA 0.313 4.653 4.340 -0.000 0.000 0.288 144 L C 0.093 176.982 176.870 0.032 0.000 1.033 144 L CA -0.688 54.172 54.840 0.033 0.000 0.807 144 L CB 0.602 42.678 42.059 0.028 0.000 1.209 144 L HN 0.057 nan 8.230 nan 0.000 0.423 145 N N 1.711 120.423 118.700 0.019 0.000 2.371 145 N HA -0.017 4.723 4.740 -0.000 0.000 0.243 145 N C 0.778 176.296 175.510 0.014 0.000 1.287 145 N CA -0.192 52.869 53.050 0.018 0.000 0.911 145 N CB 0.903 39.395 38.487 0.009 0.000 1.142 145 N HN 0.423 nan 8.380 nan 0.000 0.451 146 K N 0.896 121.304 120.400 0.014 0.000 2.152 146 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 146 K C 0.585 177.188 176.600 0.007 0.000 1.048 146 K CA 1.411 57.705 56.287 0.012 0.000 0.933 146 K CB -0.223 32.284 32.500 0.012 0.000 0.721 146 K HN 0.621 nan 8.250 nan 0.000 0.447 147 D N -1.732 118.670 120.400 0.003 0.000 2.324 147 D HA 0.078 4.718 4.640 -0.000 0.000 0.235 147 D C 1.018 177.315 176.300 -0.005 0.000 1.095 147 D CA 0.697 54.696 54.000 -0.001 0.000 0.871 147 D CB -0.174 40.624 40.800 -0.003 0.000 0.906 147 D HN 0.294 nan 8.370 nan 0.000 0.522 148 G N 0.102 108.900 108.800 -0.004 0.000 2.179 148 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.260 148 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.260 148 G C 0.549 175.438 174.900 -0.018 0.000 0.977 148 G CA 0.705 45.800 45.100 -0.008 0.000 0.641 148 G HN 0.805 nan 8.290 nan 0.000 0.533 149 T N -0.496 114.046 114.554 -0.021 0.000 2.874 149 T HA 0.673 5.022 4.350 -0.000 0.000 0.281 149 T C 0.683 175.359 174.700 -0.040 0.000 0.994 149 T CA -0.860 61.218 62.100 -0.037 0.000 1.015 149 T CB 1.633 70.480 68.868 -0.035 0.000 1.028 149 T HN 0.362 nan 8.240 nan 0.000 0.523 150 I N 2.978 123.504 120.570 -0.074 0.000 2.533 150 I HA 0.100 4.270 4.170 -0.000 0.000 0.284 150 I C 1.006 177.097 176.117 -0.044 0.000 1.109 150 I CA -0.511 60.738 61.300 -0.085 0.000 1.412 150 I CB -0.396 37.477 38.000 -0.210 0.000 1.396 150 I HN 0.775 nan 8.210 nan 0.000 0.543 151 N N 6.668 125.371 118.700 0.005 0.000 2.427 151 N HA -0.013 4.727 4.740 -0.000 0.000 0.269 151 N C 0.927 176.475 175.510 0.065 0.000 1.235 151 N CA 0.268 53.339 53.050 0.035 0.000 0.934 151 N CB 0.679 39.200 38.487 0.057 0.000 1.121 151 N HN 0.461 nan 8.380 nan 0.000 0.480 152 K N 1.320 121.752 120.400 0.052 0.000 2.097 152 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 152 K C 1.824 178.501 176.600 0.128 0.000 1.049 152 K CA 1.873 58.216 56.287 0.093 0.000 0.933 152 K CB -0.027 32.505 32.500 0.053 0.000 0.717 152 K HN 0.715 nan 8.250 nan 0.000 0.442 153 T N -1.069 113.535 114.554 0.083 0.000 2.770 153 T HA -0.076 4.274 4.350 -0.000 0.000 0.263 153 T C 2.089 176.832 174.700 0.071 0.000 1.039 153 T CA 1.057 63.198 62.100 0.069 0.000 1.142 153 T CB -0.574 68.326 68.868 0.052 0.000 0.868 153 T HN -0.081 nan 8.240 nan 0.000 0.435 154 V N 0.965 120.931 119.914 0.086 0.000 2.392 154 V HA -0.052 4.068 4.120 -0.000 0.000 0.249 154 V C 2.254 178.345 176.094 -0.004 0.000 1.059 154 V CA 1.762 64.109 62.300 0.079 0.000 1.051 154 V CB -1.176 30.720 31.823 0.121 0.000 0.658 154 V HN 0.484 nan 8.190 nan 0.000 0.455 155 F N 1.338 121.228 119.950 -0.101 0.000 2.202 155 F HA -0.145 4.381 4.527 -0.000 0.000 0.301 155 F C 2.380 178.109 175.800 -0.119 0.000 1.082 155 F CA 1.594 59.515 58.000 -0.132 0.000 1.313 155 F CB -0.197 38.756 39.000 -0.078 0.000 1.024 155 F HN 0.161 nan 8.300 nan 0.000 0.495 156 E N 0.149 120.269 120.200 -0.133 0.000 2.077 156 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 156 E C 2.094 178.563 176.600 -0.219 0.000 0.989 156 E CA 1.406 57.688 56.400 -0.198 0.000 0.800 156 E CB -0.452 29.213 29.700 -0.059 0.000 0.746 156 E HN 0.524 nan 8.360 nan 0.000 0.452 157 Q N 0.081 119.790 119.800 -0.151 0.000 2.172 157 Q HA -0.044 4.296 4.340 -0.000 0.000 0.200 157 Q C 2.321 178.167 176.000 -0.256 0.000 0.964 157 Q CA 0.568 56.323 55.803 -0.080 0.000 0.855 157 Q CB -0.177 28.652 28.738 0.152 0.000 0.918 157 Q HN 0.058 nan 8.270 nan 0.000 0.444 158 V N 1.008 120.548 119.914 -0.623 0.000 2.287 158 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 158 V C 1.948 177.865 176.094 -0.294 0.000 1.053 158 V CA 1.905 63.812 62.300 -0.655 0.000 1.027 158 V CB -0.406 31.083 31.823 -0.556 0.000 0.646 158 V HN 0.349 nan 8.190 nan 0.000 0.447 159 K N 0.124 120.247 120.400 -0.463 0.000 2.057 159 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 159 K C 2.303 178.785 176.600 -0.196 0.000 1.049 159 K CA 1.461 57.540 56.287 -0.347 0.000 0.931 159 K CB -0.443 31.771 32.500 -0.476 0.000 0.714 159 K HN 0.478 nan 8.250 nan 0.000 0.440 160 A N 1.730 124.439 122.820 -0.185 0.000 1.978 160 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 160 A C 2.054 179.551 177.584 -0.146 0.000 1.170 160 A CA 1.882 53.843 52.037 -0.126 0.000 0.636 160 A CB -0.292 18.656 19.000 -0.087 0.000 0.810 160 A HN 0.183 nan 8.150 nan 0.000 0.448 161 K N -1.998 118.276 120.400 -0.210 0.000 2.116 161 K HA 0.065 4.385 4.320 -0.000 0.000 0.203 161 K C 0.928 177.204 176.600 -0.541 0.000 1.052 161 K CA 1.420 57.460 56.287 -0.411 0.000 0.952 161 K CB -0.198 31.965 32.500 -0.562 0.000 0.729 161 K HN 0.383 nan 8.250 nan 0.000 0.446 162 F N -0.573 119.326 119.950 -0.085 0.000 2.711 162 F HA 0.283 4.810 4.527 -0.000 0.000 0.296 162 F C 0.179 175.903 175.800 -0.126 0.000 1.096 162 F CA -0.767 57.177 58.000 -0.093 0.000 1.280 162 F CB 0.072 39.024 39.000 -0.079 0.000 1.060 162 F HN -0.109 nan 8.300 nan 0.000 0.608 163 L N 1.978 123.210 121.223 0.016 0.000 2.380 163 L HA 0.230 4.570 4.340 -0.000 0.000 0.273 163 L C 0.675 177.477 176.870 -0.114 0.000 1.138 163 L CA -0.314 54.482 54.840 -0.073 0.000 0.832 163 L CB 0.107 42.108 42.059 -0.098 0.000 1.124 163 L HN 0.310 nan 8.230 nan 0.000 0.454 164 K N 2.108 122.355 120.400 -0.255 0.000 3.071 164 K HA -0.218 4.102 4.320 -0.000 0.000 0.265 164 K C -0.689 175.875 176.600 -0.058 0.000 1.060 164 K CA 0.881 57.017 56.287 -0.252 0.000 0.767 164 K CB -1.248 31.272 32.500 0.032 0.000 1.241 164 K HN 0.671 nan 8.250 nan 0.000 0.486 165 K N 0.268 120.572 120.400 -0.160 0.000 2.482 165 K HA 0.306 4.626 4.320 -0.000 0.000 0.257 165 K C -0.941 175.679 176.600 0.034 0.000 0.969 165 K CA -1.112 55.193 56.287 0.029 0.000 0.842 165 K CB 1.664 34.166 32.500 0.004 0.000 1.359 165 K HN -0.040 nan 8.250 nan 0.000 0.441 166 D N 1.526 121.996 120.400 0.117 0.000 2.283 166 D HA 0.247 4.886 4.640 -0.000 0.000 0.248 166 D C -0.463 175.780 176.300 -0.094 0.000 1.072 166 D CA -0.065 53.969 54.000 0.056 0.000 0.929 166 D CB 1.387 42.233 40.800 0.077 0.000 1.182 166 D HN 0.279 nan 8.370 nan 0.000 0.433 167 R N -0.026 120.280 120.500 -0.324 0.000 2.673 167 R HA 0.464 4.803 4.340 -0.000 0.000 0.281 167 R C -1.419 174.518 176.300 -0.606 0.000 0.991 167 R CA -0.504 55.337 56.100 -0.431 0.000 0.896 167 R CB 1.612 31.651 30.300 -0.434 0.000 1.201 167 R HN 0.297 nan 8.270 nan 0.000 0.457 168 T N 2.894 117.237 114.554 -0.351 0.000 2.824 168 T HA 0.321 4.671 4.350 -0.000 0.000 0.282 168 T C -1.114 173.427 174.700 -0.266 0.000 0.993 168 T CA -0.691 61.241 62.100 -0.280 0.000 0.967 168 T CB 1.528 70.259 68.868 -0.227 0.000 0.960 168 T HN 0.521 nan 8.240 nan 0.000 0.441 169 E N 1.405 121.525 120.200 -0.133 0.000 2.191 169 E HA 0.297 4.647 4.350 -0.000 0.000 0.274 169 E C -0.125 176.392 176.600 -0.139 0.000 0.948 169 E CA -0.708 55.633 56.400 -0.099 0.000 0.802 169 E CB 1.291 31.066 29.700 0.125 0.000 1.137 169 E HN 0.595 nan 8.360 nan 0.000 0.397 170 Y N 0.799 121.109 120.300 0.017 0.000 2.395 170 Y HA 0.046 4.596 4.550 -0.000 0.000 0.293 170 Y C 1.514 177.369 175.900 -0.075 0.000 1.123 170 Y CA 0.630 58.713 58.100 -0.028 0.000 1.227 170 Y CB -0.196 38.259 38.460 -0.009 0.000 1.012 170 Y HN 0.545 nan 8.280 nan 0.000 0.552 171 G N -1.384 107.491 108.800 0.125 0.000 2.599 171 G HA2 0.202 4.162 3.960 -0.000 0.000 0.264 171 G HA3 0.202 4.162 3.960 -0.000 0.000 0.264 171 G C -0.998 173.882 174.900 -0.034 0.000 1.200 171 G CA -0.522 44.624 45.100 0.077 0.000 0.896 171 G HN 0.066 nan 8.290 nan 0.000 0.536 172 Y N -1.016 119.399 120.300 0.192 0.000 2.385 172 Y HA 0.267 4.816 4.550 -0.000 0.000 0.346 172 Y C 1.073 177.048 175.900 0.124 0.000 1.270 172 Y CA 0.170 58.333 58.100 0.105 0.000 1.472 172 Y CB 0.615 39.065 38.460 -0.017 0.000 1.354 172 Y HN 0.154 nan 8.280 nan 0.000 0.611 173 I N 1.522 122.207 120.570 0.191 0.000 2.312 173 I HA 0.177 4.347 4.170 -0.000 0.000 0.290 173 I C -0.432 175.738 176.117 0.089 0.000 1.008 173 I CA -0.275 61.061 61.300 0.061 0.000 1.226 173 I CB 0.870 38.759 38.000 -0.184 0.000 1.371 173 I HN 0.455 nan 8.210 nan 0.000 0.468 174 S N 4.573 120.372 115.700 0.164 0.000 2.430 174 S HA 0.437 4.907 4.470 -0.000 0.000 0.289 174 S C 0.247 174.917 174.600 0.116 0.000 1.143 174 S CA -0.601 57.717 58.200 0.196 0.000 1.067 174 S CB 0.901 64.272 63.200 0.285 0.000 0.964 174 S HN 0.777 nan 8.310 nan 0.000 0.485 175 T N 0.172 114.798 114.554 0.120 0.000 2.910 175 T HA 0.767 5.117 4.350 -0.000 0.000 0.287 175 T C -0.248 174.622 174.700 0.283 0.000 1.050 175 T CA -0.830 61.367 62.100 0.163 0.000 1.011 175 T CB 1.783 70.693 68.868 0.069 0.000 1.195 175 T HN 0.365 nan 8.240 nan 0.000 0.540 176 S N -0.756 115.185 115.700 0.402 0.000 2.568 176 S HA 0.505 4.975 4.470 -0.000 0.000 0.293 176 S C 1.006 175.867 174.600 0.435 0.000 1.089 176 S CA -1.006 57.438 58.200 0.406 0.000 0.945 176 S CB 0.950 64.399 63.200 0.415 0.000 1.077 176 S HN 0.711 nan 8.310 nan 0.000 0.485 177 L N 2.122 123.580 121.223 0.392 0.000 2.265 177 L HA 0.044 4.384 4.340 -0.000 0.000 0.215 177 L C 0.729 177.878 176.870 0.465 0.000 1.117 177 L CA 1.004 56.084 54.840 0.400 0.000 0.782 177 L CB -0.284 41.965 42.059 0.315 0.000 0.914 177 L HN 0.498 nan 8.230 nan 0.000 0.441 178 M N -2.048 117.765 119.600 0.355 0.000 2.724 178 M HA 0.197 4.677 4.480 -0.000 0.000 0.310 178 M C 0.877 177.163 176.300 -0.023 0.000 1.217 178 M CA -0.230 55.176 55.300 0.177 0.000 0.894 178 M CB 2.108 34.746 32.600 0.065 0.000 1.719 178 M HN -0.124 nan 8.290 nan 0.000 0.479 179 S N -0.591 114.834 115.700 -0.457 0.000 2.520 179 S HA 0.201 4.671 4.470 -0.000 0.000 0.219 179 S C 1.579 175.945 174.600 -0.389 0.000 1.028 179 S CA 0.243 58.035 58.200 -0.680 0.000 0.921 179 S CB -0.066 62.236 63.200 -1.498 0.000 0.844 179 S HN 0.761 nan 8.310 nan 0.000 0.495 180 A N 3.075 125.700 122.820 -0.325 0.000 1.978 180 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 180 A C 2.358 179.779 177.584 -0.272 0.000 1.170 180 A CA 1.597 53.489 52.037 -0.240 0.000 0.636 180 A CB -0.724 18.173 19.000 -0.173 0.000 0.810 180 A HN 0.726 nan 8.150 nan 0.000 0.448 181 Q N -1.308 118.222 119.800 -0.450 0.000 2.500 181 Q HA -0.078 4.262 4.340 -0.000 0.000 0.213 181 Q C 0.438 176.155 176.000 -0.472 0.000 0.974 181 Q CA 0.998 56.503 55.803 -0.497 0.000 0.918 181 Q CB -0.463 27.900 28.738 -0.625 0.000 0.980 181 Q HN 0.614 nan 8.270 nan 0.000 0.505 182 F N 0.508 120.409 119.950 -0.082 0.000 2.641 182 F HA 0.417 4.943 4.527 -0.000 0.000 0.302 182 F C 1.969 177.722 175.800 -0.078 0.000 1.098 182 F CA -0.291 57.667 58.000 -0.069 0.000 1.318 182 F CB 0.034 39.000 39.000 -0.057 0.000 1.035 182 F HN 0.114 nan 8.300 nan 0.000 0.551 183 G N 0.139 108.951 108.800 0.021 0.000 2.509 183 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.218 183 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.218 183 G C 1.801 176.700 174.900 -0.002 0.000 1.124 183 G CA 0.837 45.933 45.100 -0.007 0.000 0.776 183 G HN 0.500 nan 8.290 nan 0.000 0.547 184 G N -0.445 108.362 108.800 0.010 0.000 3.126 184 G HA2 0.193 4.153 3.960 -0.000 0.000 0.224 184 G HA3 0.193 4.153 3.960 -0.000 0.000 0.224 184 G C 0.713 175.622 174.900 0.016 0.000 1.142 184 G CA -0.528 44.574 45.100 0.004 0.000 0.759 184 G HN 0.096 nan 8.290 nan 0.000 0.550 185 R N 0.413 120.937 120.500 0.041 0.000 2.490 185 R HA 0.247 4.587 4.340 -0.000 0.000 0.278 185 R C -1.782 174.515 176.300 -0.005 0.000 1.069 185 R CA -2.248 53.870 56.100 0.029 0.000 1.080 185 R CB 0.878 31.208 30.300 0.049 0.000 1.030 185 R HN -0.087 nan 8.270 nan 0.000 0.491 186 P HA 0.008 nan 4.420 nan 0.000 0.220 186 P C -0.016 177.257 177.300 -0.045 0.000 1.148 186 P CA 1.348 64.434 63.100 -0.023 0.000 0.803 186 P CB 0.335 32.031 31.700 -0.005 0.000 0.782 187 I N -1.495 119.035 120.570 -0.065 0.000 2.582 187 I HA 0.358 4.528 4.170 -0.000 0.000 0.292 187 I C -0.954 175.067 176.117 -0.161 0.000 1.066 187 I CA -1.094 60.140 61.300 -0.111 0.000 1.053 187 I CB 3.220 41.144 38.000 -0.127 0.000 1.241 187 I HN -0.402 nan 8.210 nan 0.000 0.421 188 V N 4.990 124.810 119.914 -0.158 0.000 2.709 188 V HA 0.596 4.716 4.120 -0.000 0.000 0.308 188 V C -0.599 175.369 176.094 -0.210 0.000 1.062 188 V CA 0.085 62.279 62.300 -0.177 0.000 0.901 188 V CB 2.409 34.205 31.823 -0.044 0.000 1.003 188 V HN 0.817 nan 8.190 nan 0.000 0.425 189 T N 6.639 121.013 114.554 -0.301 0.000 2.797 189 T HA 0.397 4.747 4.350 -0.000 0.000 0.279 189 T C -0.621 173.867 174.700 -0.355 0.000 0.991 189 T CA -0.406 61.426 62.100 -0.447 0.000 0.979 189 T CB 1.150 69.545 68.868 -0.788 0.000 0.943 189 T HN 0.728 nan 8.240 nan 0.000 0.444 190 K N 3.530 123.703 120.400 -0.378 0.000 2.281 190 K HA 0.400 4.720 4.320 -0.000 0.000 0.272 190 K C -1.230 175.039 176.600 -0.552 0.000 1.048 190 K CA -0.528 55.502 56.287 -0.428 0.000 0.898 190 K CB 0.270 32.632 32.500 -0.230 0.000 1.128 190 K HN 0.388 nan 8.250 nan 0.000 0.460 191 F N 3.669 123.362 119.950 -0.427 0.000 2.411 191 F HA 0.285 4.812 4.527 -0.000 0.000 0.350 191 F C 0.385 175.979 175.800 -0.343 0.000 1.114 191 F CA -0.400 57.392 58.000 -0.346 0.000 1.135 191 F CB 1.270 40.093 39.000 -0.296 0.000 1.120 191 F HN 0.228 nan 8.300 nan 0.000 0.495 192 K N 3.738 124.028 120.400 -0.184 0.000 2.281 192 K HA 0.552 4.872 4.320 -0.000 0.000 0.272 192 K C -1.159 175.406 176.600 -0.058 0.000 1.048 192 K CA -0.557 55.550 56.287 -0.300 0.000 0.898 192 K CB 1.693 33.737 32.500 -0.760 0.000 1.128 192 K HN 0.313 nan 8.250 nan 0.000 0.460 193 V N 2.927 122.945 119.914 0.174 0.000 2.409 193 V HA 0.182 4.302 4.120 -0.000 0.000 0.291 193 V C 0.364 176.577 176.094 0.199 0.000 1.020 193 V CA -0.929 61.440 62.300 0.116 0.000 0.848 193 V CB 1.554 33.408 31.823 0.051 0.000 0.990 193 V HN 0.878 nan 8.190 nan 0.000 0.430 194 T N 1.352 115.988 114.554 0.135 0.000 2.868 194 T HA 0.202 4.551 4.350 -0.000 0.000 0.292 194 T C 0.388 175.112 174.700 0.040 0.000 1.028 194 T CA -0.521 61.616 62.100 0.062 0.000 1.059 194 T CB 0.421 69.392 68.868 0.171 0.000 0.991 194 T HN 0.717 nan 8.240 nan 0.000 0.531 195 N N 0.293 118.981 118.700 -0.019 0.000 2.219 195 N HA 0.060 4.800 4.740 -0.000 0.000 0.263 195 N C 1.444 176.996 175.510 0.070 0.000 1.269 195 N CA 1.100 54.168 53.050 0.031 0.000 0.831 195 N CB -0.363 38.122 38.487 -0.003 0.000 1.059 195 N HN 1.136 nan 8.380 nan 0.000 0.475 196 G N 1.562 110.418 108.800 0.093 0.000 2.217 196 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.246 196 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.246 196 G C 0.011 174.968 174.900 0.094 0.000 0.990 196 G CA 0.210 45.364 45.100 0.091 0.000 0.627 196 G HN 0.641 nan 8.290 nan 0.000 0.522 197 S N 1.100 116.858 115.700 0.097 0.000 2.576 197 S HA 0.429 4.899 4.470 -0.000 0.000 0.276 197 S C 0.622 175.269 174.600 0.078 0.000 1.339 197 S CA -0.183 58.065 58.200 0.080 0.000 1.039 197 S CB 1.037 64.277 63.200 0.067 0.000 0.902 197 S HN 0.455 nan 8.310 nan 0.000 0.516 198 K N 1.384 121.805 120.400 0.036 0.000 2.401 198 K HA 0.474 4.794 4.320 -0.000 0.000 0.278 198 K C 0.467 177.091 176.600 0.041 0.000 1.018 198 K CA 0.096 56.405 56.287 0.036 0.000 0.981 198 K CB 0.416 32.862 32.500 -0.091 0.000 0.933 198 K HN 0.823 nan 8.250 nan 0.000 0.477 199 G N 0.213 109.148 108.800 0.226 0.000 2.352 199 G HA2 0.408 4.368 3.960 -0.000 0.000 0.305 199 G HA3 0.408 4.368 3.960 -0.000 0.000 0.305 199 G C -1.284 173.785 174.900 0.281 0.000 1.537 199 G CA -0.560 44.715 45.100 0.292 0.000 0.959 199 G HN 0.773 nan 8.290 nan 0.000 0.668 200 G N -1.172 107.796 108.800 0.280 0.000 2.720 200 G HA2 0.636 4.595 3.960 -0.000 0.000 0.295 200 G HA3 0.636 4.595 3.960 -0.000 0.000 0.295 200 G C -1.610 173.548 174.900 0.430 0.000 1.437 200 G CA -0.708 44.553 45.100 0.268 0.000 0.886 200 G HN 1.382 nan 8.290 nan 0.000 0.509 201 Y N 2.407 122.995 120.300 0.479 0.000 2.436 201 Y HA 0.430 4.980 4.550 -0.000 0.000 0.336 201 Y C 1.390 177.507 175.900 0.362 0.000 1.049 201 Y CA -0.426 57.902 58.100 0.379 0.000 1.294 201 Y CB 0.787 39.425 38.460 0.297 0.000 1.179 201 Y HN 0.504 nan 8.280 nan 0.000 0.520 202 I N 0.990 121.470 120.570 -0.150 0.000 4.009 202 I HA 0.264 4.434 4.170 -0.000 0.000 0.331 202 I C 1.018 176.910 176.117 -0.374 0.000 1.462 202 I CA -0.023 61.196 61.300 -0.135 0.000 1.117 202 I CB 0.336 38.332 38.000 -0.007 0.000 1.091 202 I HN 0.516 nan 8.210 nan 0.000 0.410 203 D N 3.349 123.265 120.400 -0.806 0.000 2.133 203 D HA -0.132 4.508 4.640 -0.000 0.000 0.195 203 D C -0.587 175.479 176.300 -0.391 0.000 0.997 203 D CA 1.981 55.645 54.000 -0.561 0.000 0.840 203 D CB -0.525 39.885 40.800 -0.649 0.000 0.947 203 D HN 0.294 nan 8.370 nan 0.000 0.452 204 P HA -0.003 nan 4.420 nan 0.000 0.230 204 P C 0.896 178.023 177.300 -0.289 0.000 1.158 204 P CA 0.906 63.729 63.100 -0.462 0.000 0.769 204 P CB -0.211 30.953 31.700 -0.893 0.000 0.807 205 I N -6.580 113.863 120.570 -0.211 0.000 4.081 205 I HA 0.302 4.471 4.170 -0.000 0.000 0.333 205 I C 0.485 176.580 176.117 -0.036 0.000 1.413 205 I CA -0.349 60.913 61.300 -0.064 0.000 1.110 205 I CB 0.261 38.284 38.000 0.038 0.000 1.082 205 I HN -0.278 nan 8.210 nan 0.000 0.402 206 S N 0.324 115.986 115.700 -0.064 0.000 2.580 206 S HA 0.168 4.638 4.470 -0.000 0.000 0.274 206 S C 0.754 175.333 174.600 -0.036 0.000 1.329 206 S CA -0.278 57.923 58.200 0.002 0.000 1.036 206 S CB 0.580 63.795 63.200 0.026 0.000 0.919 206 S HN 0.418 nan 8.310 nan 0.000 0.515 207 Y N 3.489 123.670 120.300 -0.198 0.000 2.403 207 Y HA 0.097 4.647 4.550 -0.000 0.000 0.291 207 Y C -0.040 175.499 175.900 -0.602 0.000 1.143 207 Y CA 1.323 59.154 58.100 -0.449 0.000 1.257 207 Y CB 0.100 38.159 38.460 -0.668 0.000 0.984 207 Y HN 0.640 nan 8.280 nan 0.000 0.550 208 F N 2.283 122.285 119.950 0.087 0.000 2.449 208 F HA 0.357 4.884 4.527 -0.000 0.000 0.329 208 F C -2.353 173.437 175.800 -0.018 0.000 1.245 208 F CA -3.389 54.633 58.000 0.037 0.000 1.193 208 F CB 0.086 39.138 39.000 0.086 0.000 1.425 208 F HN -0.126 nan 8.300 nan 0.000 0.544 209 P HA 0.230 nan 4.420 nan 0.000 0.268 209 P C 0.865 178.185 177.300 0.033 0.000 1.204 209 P CA 0.843 63.945 63.100 0.003 0.000 0.768 209 P CB 1.480 33.148 31.700 -0.052 0.000 0.842 210 G N 2.890 111.704 108.800 0.024 0.000 2.231 210 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.206 210 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.206 210 G C 0.958 175.879 174.900 0.034 0.000 0.996 210 G CA -0.100 45.017 45.100 0.028 0.000 0.645 210 G HN 0.506 nan 8.290 nan 0.000 0.498 211 Q N 0.124 119.957 119.800 0.054 0.000 2.369 211 Q HA 0.329 4.669 4.340 -0.000 0.000 0.206 211 Q C 1.407 177.459 176.000 0.087 0.000 0.963 211 Q CA 0.833 56.669 55.803 0.056 0.000 0.894 211 Q CB -0.011 28.781 28.738 0.091 0.000 0.965 211 Q HN 0.805 nan 8.270 nan 0.000 0.475 212 L N 1.726 123.002 121.223 0.089 0.000 3.597 212 L HA -0.224 4.116 4.340 -0.000 0.000 0.440 212 L C 0.075 177.079 176.870 0.224 0.000 1.277 212 L CA 0.082 55.047 54.840 0.208 0.000 0.852 212 L CB -1.910 40.309 42.059 0.268 0.000 1.708 212 L HN 0.372 nan 8.230 nan 0.000 0.885 213 E N 0.516 120.764 120.200 0.079 0.000 2.360 213 E HA 0.427 4.777 4.350 -0.000 0.000 0.269 213 E C -0.421 176.285 176.600 0.177 0.000 1.022 213 E CA -0.471 56.017 56.400 0.146 0.000 0.887 213 E CB 1.235 31.011 29.700 0.128 0.000 0.990 213 E HN 0.163 nan 8.360 nan 0.000 0.426 214 V N 6.047 126.118 119.914 0.261 0.000 2.378 214 V HA 0.245 4.365 4.120 -0.000 0.000 0.288 214 V C -0.521 175.692 176.094 0.199 0.000 1.016 214 V CA -0.804 61.673 62.300 0.295 0.000 0.840 214 V CB 1.238 33.276 31.823 0.358 0.000 0.994 214 V HN 0.602 nan 8.190 nan 0.000 0.431 215 L N 6.932 128.268 121.223 0.190 0.000 2.289 215 L HA 0.650 4.990 4.340 -0.000 0.000 0.285 215 L C -0.553 176.472 176.870 0.257 0.000 1.049 215 L CA 0.315 55.254 54.840 0.166 0.000 0.804 215 L CB 1.059 43.158 42.059 0.066 0.000 1.195 215 L HN 0.511 nan 8.230 nan 0.000 0.428 216 L N 5.420 126.722 121.223 0.132 0.000 2.319 216 L HA 0.651 4.991 4.340 -0.000 0.000 0.267 216 L C -2.154 174.615 176.870 -0.169 0.000 1.011 216 L CA -2.238 52.567 54.840 -0.059 0.000 0.818 216 L CB 1.444 43.404 42.059 -0.165 0.000 1.316 216 L HN 0.446 nan 8.230 nan 0.000 0.432 217 P HA 0.011 nan 4.420 nan 0.000 0.270 217 P C -0.986 176.238 177.300 -0.126 0.000 1.221 217 P CA -0.236 62.542 63.100 -0.537 0.000 0.788 217 P CB 0.339 31.652 31.700 -0.645 0.000 0.904 218 R N 1.346 121.723 120.500 -0.205 0.000 2.637 218 R HA 0.267 4.607 4.340 -0.000 0.000 0.269 218 R C -0.157 176.052 176.300 -0.152 0.000 1.089 218 R CA -0.495 55.394 56.100 -0.353 0.000 1.177 218 R CB -0.306 29.548 30.300 -0.743 0.000 1.091 218 R HN 0.293 nan 8.270 nan 0.000 0.540 219 N N -0.338 118.308 118.700 -0.091 0.000 2.721 219 N HA -0.236 4.504 4.740 -0.000 0.000 0.249 219 N C -1.332 174.149 175.510 -0.049 0.000 1.072 219 N CA 1.240 54.259 53.050 -0.050 0.000 0.710 219 N CB -1.405 37.079 38.487 -0.004 0.000 0.993 219 N HN 0.783 nan 8.380 nan 0.000 0.547 220 N N 0.085 118.764 118.700 -0.035 0.000 2.589 220 N HA 0.161 4.900 4.740 -0.000 0.000 0.232 220 N C -0.598 174.948 175.510 0.060 0.000 1.015 220 N CA -0.127 52.921 53.050 -0.003 0.000 0.931 220 N CB 0.450 38.919 38.487 -0.030 0.000 1.150 220 N HN 0.121 nan 8.380 nan 0.000 0.512 221 S N 2.874 118.586 115.700 0.019 0.000 2.549 221 S HA 0.065 4.535 4.470 -0.000 0.000 0.286 221 S C -0.781 173.889 174.600 0.117 0.000 1.314 221 S CA -0.110 58.080 58.200 -0.016 0.000 1.062 221 S CB 0.049 63.247 63.200 -0.002 0.000 0.865 221 S HN 0.525 nan 8.310 nan 0.000 0.498 222 Y N 2.688 123.067 120.300 0.131 0.000 2.536 222 Y HA 0.656 5.206 4.550 -0.000 0.000 0.347 222 Y C -1.122 174.907 175.900 0.215 0.000 1.000 222 Y CA -1.700 56.506 58.100 0.177 0.000 1.051 222 Y CB 0.540 39.142 38.460 0.237 0.000 1.259 222 Y HN 0.567 nan 8.280 nan 0.000 0.468 223 Y N 3.411 123.872 120.300 0.268 0.000 2.335 223 Y HA 0.575 5.125 4.550 -0.000 0.000 0.339 223 Y C -0.702 175.315 175.900 0.195 0.000 0.987 223 Y CA -1.695 56.517 58.100 0.186 0.000 1.140 223 Y CB 0.824 39.403 38.460 0.198 0.000 1.173 223 Y HN 0.725 nan 8.280 nan 0.000 0.486 224 I N 6.490 126.883 120.570 -0.294 0.000 2.363 224 I HA 0.034 4.204 4.170 -0.000 0.000 0.292 224 I C 0.840 176.610 176.117 -0.578 0.000 1.075 224 I CA 0.276 61.410 61.300 -0.277 0.000 1.333 224 I CB 0.864 38.804 38.000 -0.100 0.000 1.415 224 I HN 0.827 nan 8.210 nan 0.000 0.502 225 S N 2.682 118.198 115.700 -0.308 0.000 2.503 225 S HA 0.124 4.594 4.470 -0.000 0.000 0.215 225 S C 0.194 174.743 174.600 -0.086 0.000 1.003 225 S CA -0.196 57.906 58.200 -0.163 0.000 0.910 225 S CB 0.185 63.442 63.200 0.096 0.000 0.790 225 S HN 0.689 nan 8.310 nan 0.000 0.514 226 D N -0.288 120.054 120.400 -0.095 0.000 2.717 226 D HA 0.567 5.207 4.640 -0.000 0.000 0.223 226 D C -1.566 174.714 176.300 -0.034 0.000 1.240 226 D CA -0.287 53.684 54.000 -0.048 0.000 0.801 226 D CB 1.701 42.481 40.800 -0.034 0.000 1.556 226 D HN 0.155 nan 8.370 nan 0.000 0.462 227 M N 2.323 121.938 119.600 0.025 0.000 2.324 227 M HA 0.400 4.880 4.480 -0.000 0.000 0.288 227 M C -1.205 175.268 176.300 0.289 0.000 1.097 227 M CA -0.762 54.616 55.300 0.129 0.000 0.928 227 M CB 2.475 35.139 32.600 0.107 0.000 1.648 227 M HN 0.192 nan 8.290 nan 0.000 0.460 228 Q N 2.636 122.583 119.800 0.245 0.000 2.416 228 Q HA 0.613 4.953 4.340 -0.000 0.000 0.281 228 Q C -1.179 174.720 176.000 -0.170 0.000 1.067 228 Q CA -0.697 55.182 55.803 0.127 0.000 0.809 228 Q CB 3.291 32.048 28.738 0.033 0.000 1.418 228 Q HN 0.762 nan 8.270 nan 0.000 0.411 229 I N 1.671 122.008 120.570 -0.389 0.000 2.441 229 I HA 0.064 4.234 4.170 -0.000 0.000 0.287 229 I C 1.036 177.029 176.117 -0.208 0.000 1.049 229 I CA 0.052 61.084 61.300 -0.448 0.000 1.381 229 I CB 0.953 38.657 38.000 -0.493 0.000 1.409 229 I HN 0.605 nan 8.210 nan 0.000 0.523 230 S N 6.211 121.810 115.700 -0.169 0.000 2.580 230 S HA 0.168 4.638 4.470 -0.000 0.000 0.266 230 S C -1.764 172.784 174.600 -0.086 0.000 1.354 230 S CA -0.936 57.202 58.200 -0.103 0.000 1.008 230 S CB 0.483 63.630 63.200 -0.088 0.000 0.898 230 S HN 0.429 nan 8.310 nan 0.000 0.555 231 P HA -0.117 nan 4.420 nan 0.000 0.218 231 P C 0.957 178.228 177.300 -0.049 0.000 1.148 231 P CA 1.307 64.378 63.100 -0.048 0.000 0.822 231 P CB -0.231 31.447 31.700 -0.036 0.000 0.784 232 N N -1.341 117.328 118.700 -0.052 0.000 2.461 232 N HA -0.059 4.681 4.740 -0.000 0.000 0.188 232 N C 0.177 175.654 175.510 -0.055 0.000 1.134 232 N CA 0.225 53.247 53.050 -0.047 0.000 0.878 232 N CB -1.258 37.204 38.487 -0.041 0.000 0.972 232 N HN -0.025 nan 8.380 nan 0.000 0.456 233 N N -0.279 118.377 118.700 -0.074 0.000 2.828 233 N HA -0.192 4.548 4.740 -0.000 0.000 0.248 233 N C -0.067 175.387 175.510 -0.094 0.000 1.044 233 N CA 0.869 53.864 53.050 -0.091 0.000 0.851 233 N CB -1.063 37.383 38.487 -0.068 0.000 1.136 233 N HN 0.583 nan 8.380 nan 0.000 0.572 234 R N 0.162 120.611 120.500 -0.083 0.000 2.476 234 R HA 0.218 4.558 4.340 -0.000 0.000 0.276 234 R C 0.381 176.635 176.300 -0.076 0.000 0.941 234 R CA 0.083 56.142 56.100 -0.069 0.000 1.088 234 R CB 0.911 31.182 30.300 -0.047 0.000 1.216 234 R HN 0.287 nan 8.270 nan 0.000 0.533 235 Q N 0.637 120.375 119.800 -0.103 0.000 2.379 235 Q HA 0.433 4.773 4.340 -0.000 0.000 0.278 235 Q C -1.445 174.461 176.000 -0.156 0.000 1.068 235 Q CA -0.674 55.068 55.803 -0.101 0.000 0.816 235 Q CB 2.095 30.788 28.738 -0.075 0.000 1.387 235 Q HN 0.062 nan 8.270 nan 0.000 0.413 236 I N 3.327 123.814 120.570 -0.138 0.000 2.336 236 I HA 0.331 4.501 4.170 -0.000 0.000 0.292 236 I C -0.393 175.670 176.117 -0.091 0.000 0.991 236 I CA -0.392 60.819 61.300 -0.149 0.000 1.227 236 I CB 1.360 39.326 38.000 -0.058 0.000 1.366 236 I HN 0.535 nan 8.210 nan 0.000 0.466 237 M N 7.361 126.916 119.600 -0.076 0.000 2.101 237 M HA 0.519 4.999 4.480 -0.000 0.000 0.340 237 M C -0.773 175.495 176.300 -0.052 0.000 1.057 237 M CA -0.273 54.989 55.300 -0.063 0.000 0.984 237 M CB 1.497 34.068 32.600 -0.048 0.000 1.560 237 M HN 0.379 nan 8.290 nan 0.000 0.435 238 I N 2.066 122.567 120.570 -0.115 0.000 2.441 238 I HA 0.431 4.601 4.170 -0.000 0.000 0.295 238 I C -0.157 175.824 176.117 -0.226 0.000 0.994 238 I CA -0.575 60.634 61.300 -0.151 0.000 1.144 238 I CB 2.287 40.158 38.000 -0.215 0.000 1.314 238 I HN 0.558 nan 8.210 nan 0.000 0.445 239 T N 4.908 119.342 114.554 -0.201 0.000 2.797 239 T HA 0.728 5.078 4.350 -0.000 0.000 0.279 239 T C -0.374 174.162 174.700 -0.273 0.000 0.991 239 T CA -0.535 61.413 62.100 -0.254 0.000 0.979 239 T CB 1.680 70.447 68.868 -0.170 0.000 0.943 239 T HN 0.699 nan 8.240 nan 0.000 0.444 240 A N 3.486 126.080 122.820 -0.377 0.000 2.435 240 A HA 0.886 5.206 4.320 -0.000 0.000 0.304 240 A C -0.890 176.622 177.584 -0.119 0.000 1.064 240 A CA -0.896 50.995 52.037 -0.244 0.000 0.727 240 A CB 1.340 20.045 19.000 -0.491 0.000 1.284 240 A HN 0.796 nan 8.150 nan 0.000 0.415 241 M N 1.969 121.593 119.600 0.041 0.000 2.321 241 M HA 0.547 5.027 4.480 -0.000 0.000 0.315 241 M C -1.206 174.984 176.300 -0.184 0.000 1.052 241 M CA 0.037 55.257 55.300 -0.134 0.000 0.936 241 M CB 1.812 34.365 32.600 -0.078 0.000 1.639 241 M HN 0.556 nan 8.290 nan 0.000 0.433 242 I N 2.068 122.404 120.570 -0.388 0.000 2.545 242 I HA 0.368 4.538 4.170 -0.000 0.000 0.292 242 I C -0.783 175.032 176.117 -0.504 0.000 1.040 242 I CA -0.230 60.911 61.300 -0.266 0.000 1.068 242 I CB 2.091 40.068 38.000 -0.039 0.000 1.251 242 I HN 0.720 nan 8.210 nan 0.000 0.424 243 F N 4.258 124.279 119.950 0.118 0.000 2.798 243 F HA 0.259 4.786 4.527 -0.000 0.000 0.328 243 F C 0.587 176.426 175.800 0.066 0.000 1.098 243 F CA -0.420 57.638 58.000 0.096 0.000 1.172 243 F CB 0.379 39.425 39.000 0.077 0.000 1.072 243 F HN 0.297 nan 8.300 nan 0.000 0.555 244 K N 0.000 120.508 120.400 0.180 0.000 2.780 244 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 244 K CA 0.000 56.354 56.287 0.111 0.000 0.838 244 K CB 0.000 32.563 32.500 0.104 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543