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 2ddf_1_A DATA FIRST_RESID 218 DATA SEQUENCE PDPMKNTcKL LVVADHRFYR YMGRGEESTT TNYLIELIDR VDDIYRNTAW DATA SEQUENCE DNAGFKGYGI QIEQIRILKS PQEVKPGEKH YNMAKSYPNE EKDAWDVKML DATA SEQUENCE LEQFSFDIAE EASKVcLAHL FTYQDFDMGT LGLAYGGSPX XXXHGGVcPK DATA SEQUENCE AYYSPVGKKN IYLNSGLTST KNYGKTILTK EADLVTTHEL GHNFGAEHDP DATA SEQUENCE DGLAEcAPNE DQGGKYVMYP IAVSGDHENN KMFSQcSKQS IYKTIESKAQ DATA SEQUENCE EcFQERS 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 218 P HA 0.000 nan 4.420 nan 0.000 0.216 218 P C 0.000 177.343 177.300 0.071 0.000 1.155 218 P CA 0.000 63.170 63.100 0.117 0.000 0.800 218 P CB 0.000 31.541 31.700 -0.264 0.000 0.726 219 D N 1.424 121.868 120.400 0.074 0.000 2.427 219 D HA 0.269 4.910 4.640 0.001 0.000 0.226 219 D C -1.632 174.692 176.300 0.041 0.000 1.076 219 D CA -2.258 51.786 54.000 0.074 0.000 0.849 219 D CB 1.490 42.356 40.800 0.110 0.000 1.052 219 D HN -0.017 nan 8.370 nan 0.000 0.515 220 P HA -0.102 nan 4.420 nan 0.000 0.225 220 P C 1.252 178.571 177.300 0.032 0.000 1.148 220 P CA 0.620 63.723 63.100 0.004 0.000 0.779 220 P CB 0.219 31.920 31.700 0.001 0.000 0.780 221 M N -0.835 118.794 119.600 0.048 0.000 2.558 221 M HA 0.048 4.529 4.480 0.001 0.000 0.255 221 M C 0.730 177.084 176.300 0.091 0.000 1.113 221 M CA 1.005 56.340 55.300 0.057 0.000 1.097 221 M CB -0.580 32.048 32.600 0.048 0.000 1.426 221 M HN -0.049 nan 8.290 nan 0.000 0.488 222 K N 0.778 121.255 120.400 0.128 0.000 3.301 222 K HA 0.211 4.532 4.320 0.001 0.000 0.170 222 K C 0.059 176.880 176.600 0.368 0.000 1.061 222 K CA -0.038 56.383 56.287 0.223 0.000 0.807 222 K CB 0.096 32.704 32.500 0.180 0.000 0.889 222 K HN 0.389 nan 8.250 nan 0.000 0.564 223 N N -1.106 117.770 118.700 0.294 0.000 2.170 223 N HA 0.034 4.774 4.740 0.001 0.000 0.222 223 N C -0.563 175.146 175.510 0.331 0.000 1.218 223 N CA -0.418 52.835 53.050 0.338 0.000 0.889 223 N CB 0.892 39.334 38.487 -0.076 0.000 1.083 223 N HN -0.158 nan 8.380 nan 0.000 0.520 224 T N 0.749 115.384 114.554 0.134 0.000 2.841 224 T HA 0.238 4.588 4.350 0.001 0.000 0.285 224 T C -1.098 173.343 174.700 -0.432 0.000 0.991 224 T CA -0.535 61.497 62.100 -0.113 0.000 0.966 224 T CB 1.894 70.740 68.868 -0.036 0.000 0.962 224 T HN 0.207 nan 8.240 nan 0.000 0.438 225 c N 5.847 124.043 118.600 -0.674 0.000 2.256 225 c HA 0.436 5.006 4.570 0.001 0.000 0.333 225 c C 0.223 174.162 174.090 -0.253 0.000 1.183 225 c CA -0.900 55.027 56.329 -0.672 0.000 1.692 225 c CB -1.322 40.748 42.510 -0.733 0.000 2.274 225 c HN 0.625 nan 8.230 nan 0.000 0.509 226 K N 5.946 126.255 120.400 -0.151 0.000 2.249 226 K HA 0.482 4.802 4.320 0.001 0.000 0.280 226 K C -0.408 176.171 176.600 -0.036 0.000 1.033 226 K CA 0.066 56.313 56.287 -0.066 0.000 0.946 226 K CB 0.929 33.409 32.500 -0.034 0.000 1.005 226 K HN 0.716 nan 8.250 nan 0.000 0.469 227 L N 2.778 123.999 121.223 -0.002 0.000 2.334 227 L HA 0.415 4.756 4.340 0.001 0.000 0.276 227 L C -0.250 176.658 176.870 0.063 0.000 1.014 227 L CA -1.411 53.454 54.840 0.041 0.000 0.815 227 L CB 1.229 43.330 42.059 0.069 0.000 1.268 227 L HN 0.284 nan 8.230 nan 0.000 0.428 228 L N 3.628 124.902 121.223 0.086 0.000 2.260 228 L HA 0.459 4.800 4.340 0.001 0.000 0.289 228 L C -0.573 176.405 176.870 0.180 0.000 1.057 228 L CA 0.038 54.943 54.840 0.108 0.000 0.811 228 L CB 1.315 43.426 42.059 0.087 0.000 1.184 228 L HN 0.293 nan 8.230 nan 0.000 0.429 229 V N 6.254 126.274 119.914 0.178 0.000 2.398 229 V HA 0.494 4.615 4.120 0.001 0.000 0.286 229 V C -0.299 175.923 176.094 0.213 0.000 1.026 229 V CA -0.583 61.864 62.300 0.245 0.000 0.868 229 V CB 1.810 33.739 31.823 0.176 0.000 0.982 229 V HN 0.549 nan 8.190 nan 0.000 0.443 230 V N 4.260 124.322 119.914 0.247 0.000 2.448 230 V HA 0.733 4.854 4.120 0.001 0.000 0.295 230 V C 0.312 176.491 176.094 0.142 0.000 1.025 230 V CA -0.635 61.792 62.300 0.212 0.000 0.859 230 V CB 1.696 33.707 31.823 0.314 0.000 0.988 230 V HN 0.941 nan 8.190 nan 0.000 0.431 231 A N 3.833 126.720 122.820 0.113 0.000 2.249 231 A HA 0.692 5.013 4.320 0.001 0.000 0.314 231 A C -0.069 177.645 177.584 0.216 0.000 1.290 231 A CA -0.651 51.426 52.037 0.066 0.000 0.893 231 A CB 0.312 19.362 19.000 0.084 0.000 1.165 231 A HN 0.925 nan 8.150 nan 0.000 0.530 232 D N 1.409 121.958 120.400 0.250 0.000 2.433 232 D HA -0.006 4.635 4.640 0.001 0.000 0.255 232 D C 1.338 177.797 176.300 0.265 0.000 1.226 232 D CA 0.088 54.251 54.000 0.272 0.000 1.015 232 D CB 0.074 41.030 40.800 0.261 0.000 1.091 232 D HN 0.679 nan 8.370 nan 0.000 0.527 233 H N -0.213 118.977 119.070 0.201 0.000 2.456 233 H HA -0.034 4.523 4.556 0.001 0.000 0.296 233 H C 1.347 176.817 175.328 0.236 0.000 1.079 233 H CA 1.028 57.191 56.048 0.190 0.000 1.322 233 H CB -0.067 29.762 29.762 0.111 0.000 1.388 233 H HN 0.363 nan 8.280 nan 0.000 0.538 234 R N -0.338 119.976 120.500 -0.310 0.000 2.073 234 R HA -0.049 4.292 4.340 0.001 0.000 0.229 234 R C 2.304 178.721 176.300 0.196 0.000 1.120 234 R CA 1.347 57.439 56.100 -0.012 0.000 0.967 234 R CB -0.452 29.865 30.300 0.028 0.000 0.862 234 R HN 0.248 nan 8.270 nan 0.000 0.436 235 F N 0.490 120.500 119.950 0.101 0.000 2.146 235 F HA -0.242 4.285 4.527 0.000 0.000 0.298 235 F C 2.235 178.050 175.800 0.025 0.000 1.096 235 F CA 1.275 59.329 58.000 0.091 0.000 1.275 235 F CB -0.278 38.806 39.000 0.140 0.000 1.008 235 F HN -0.042 nan 8.300 nan 0.000 0.480 236 Y N 1.156 121.558 120.300 0.170 0.000 2.128 236 Y HA -0.266 4.284 4.550 0.000 0.000 0.284 236 Y C 2.785 178.597 175.900 -0.146 0.000 1.154 236 Y CA 2.358 60.489 58.100 0.052 0.000 1.149 236 Y CB -0.659 37.859 38.460 0.097 0.000 0.976 236 Y HN 0.068 nan 8.280 nan 0.000 0.505 237 R N -1.442 118.951 120.500 -0.178 0.000 2.062 237 R HA -0.185 4.156 4.340 0.001 0.000 0.231 237 R C 1.741 177.639 176.300 -0.670 0.000 1.136 237 R CA 2.129 57.934 56.100 -0.492 0.000 0.948 237 R CB -0.606 29.314 30.300 -0.633 0.000 0.845 237 R HN 0.405 nan 8.270 nan 0.000 0.430 238 Y N -1.001 119.030 120.300 -0.448 0.000 2.476 238 Y HA 0.141 4.692 4.550 0.002 0.000 0.283 238 Y C 2.020 177.399 175.900 -0.868 0.000 1.109 238 Y CA 0.409 58.077 58.100 -0.721 0.000 1.246 238 Y CB 0.381 38.155 38.460 -1.143 0.000 1.068 238 Y HN 0.033 nan 8.280 nan 0.000 0.552 239 M N -1.797 117.312 119.600 -0.818 0.000 2.615 239 M HA 0.282 4.763 4.480 0.001 0.000 0.262 239 M C 2.038 177.945 176.300 -0.654 0.000 1.198 239 M CA 0.967 55.717 55.300 -0.916 0.000 1.165 239 M CB -0.874 30.703 32.600 -1.705 0.000 1.310 239 M HN 0.252 nan 8.290 nan 0.000 0.494 240 G N 0.188 108.645 108.800 -0.573 0.000 2.880 240 G HA2 0.123 4.084 3.960 0.001 0.000 0.209 240 G HA3 0.123 4.084 3.960 0.001 0.000 0.209 240 G C 1.098 175.757 174.900 -0.401 0.000 1.157 240 G CA 0.798 45.671 45.100 -0.379 0.000 0.779 240 G HN 0.591 nan 8.290 nan 0.000 0.539 241 R N -0.558 119.693 120.500 -0.415 0.000 3.758 241 R HA -0.035 4.305 4.340 0.001 0.000 0.299 241 R C 1.928 177.984 176.300 -0.407 0.000 1.182 241 R CA 1.753 57.647 56.100 -0.343 0.000 0.809 241 R CB -2.689 27.476 30.300 -0.224 0.000 1.249 241 R HN 2.239 nan 8.270 nan 0.000 0.497 242 G N -1.682 106.714 108.800 -0.673 0.000 2.198 242 G HA2 -0.230 3.731 3.960 0.001 0.000 0.260 242 G HA3 -0.230 3.731 3.960 0.001 0.000 0.260 242 G C -0.129 174.351 174.900 -0.701 0.000 1.025 242 G CA 0.739 45.325 45.100 -0.856 0.000 0.769 242 G HN 1.265 nan 8.290 nan 0.000 0.507 243 E N -0.832 118.988 120.200 -0.634 0.000 2.234 243 E HA 0.427 4.777 4.350 0.001 0.000 0.266 243 E C 0.838 177.432 176.600 -0.009 0.000 0.877 243 E CA -0.714 55.567 56.400 -0.198 0.000 0.758 243 E CB 1.463 31.094 29.700 -0.115 0.000 1.170 243 E HN 0.313 nan 8.360 nan 0.000 0.415 244 E N 0.965 121.300 120.200 0.225 0.000 2.058 244 E HA -0.213 4.137 4.350 0.001 0.000 0.194 244 E C 1.833 178.519 176.600 0.143 0.000 0.997 244 E CA 1.827 58.384 56.400 0.263 0.000 0.801 244 E CB 0.031 29.846 29.700 0.192 0.000 0.746 244 E HN 0.510 nan 8.360 nan 0.000 0.450 245 S N 0.575 116.326 115.700 0.085 0.000 2.368 245 S HA -0.156 4.315 4.470 0.001 0.000 0.225 245 S C 2.187 176.824 174.600 0.061 0.000 1.030 245 S CA 1.619 59.857 58.200 0.062 0.000 0.999 245 S CB -0.708 62.515 63.200 0.039 0.000 0.844 245 S HN 0.112 nan 8.310 nan 0.000 0.459 246 T N 2.099 116.673 114.554 0.033 0.000 2.777 246 T HA -0.056 4.295 4.350 0.001 0.000 0.266 246 T C 2.005 176.755 174.700 0.083 0.000 1.040 246 T CA 1.839 63.955 62.100 0.026 0.000 1.141 246 T CB -0.903 67.935 68.868 -0.049 0.000 0.868 246 T HN 0.566 nan 8.240 nan 0.000 0.444 247 T N 2.163 116.777 114.554 0.099 0.000 2.701 247 T HA -0.126 4.225 4.350 0.001 0.000 0.263 247 T C 2.544 177.395 174.700 0.253 0.000 1.040 247 T CA 1.898 64.135 62.100 0.229 0.000 1.147 247 T CB -0.717 68.345 68.868 0.323 0.000 0.865 247 T HN 0.682 nan 8.240 nan 0.000 0.426 248 T N 1.103 115.759 114.554 0.170 0.000 2.857 248 T HA -0.073 4.277 4.350 0.001 0.000 0.266 248 T C 1.929 176.688 174.700 0.098 0.000 1.048 248 T CA 0.936 63.105 62.100 0.116 0.000 1.139 248 T CB -0.429 68.492 68.868 0.088 0.000 0.874 248 T HN 0.137 nan 8.240 nan 0.000 0.455 249 N N 0.851 119.612 118.700 0.101 0.000 2.069 249 N HA -0.099 4.641 4.740 0.001 0.000 0.191 249 N C 1.509 177.074 175.510 0.091 0.000 1.031 249 N CA 1.510 54.605 53.050 0.075 0.000 0.852 249 N CB -0.769 37.757 38.487 0.066 0.000 1.018 249 N HN 0.584 nan 8.380 nan 0.000 0.423 250 Y N 1.546 121.868 120.300 0.036 0.000 2.128 250 Y HA -0.134 4.417 4.550 0.001 0.000 0.284 250 Y C 2.201 178.099 175.900 -0.003 0.000 1.154 250 Y CA 1.521 59.650 58.100 0.049 0.000 1.149 250 Y CB -0.423 38.111 38.460 0.124 0.000 0.976 250 Y HN -0.007 nan 8.280 nan 0.000 0.505 251 L N -0.662 120.670 121.223 0.182 0.000 2.056 251 L HA -0.194 4.146 4.340 0.001 0.000 0.207 251 L C 2.433 179.233 176.870 -0.117 0.000 1.078 251 L CA 1.246 56.026 54.840 -0.100 0.000 0.749 251 L CB -0.550 41.358 42.059 -0.253 0.000 0.901 251 L HN 0.249 nan 8.230 nan 0.000 0.433 252 I N -0.212 120.328 120.570 -0.049 0.000 2.163 252 I HA -0.289 3.881 4.170 0.001 0.000 0.243 252 I C 2.553 178.635 176.117 -0.059 0.000 1.085 252 I CA 1.444 62.721 61.300 -0.039 0.000 1.347 252 I CB -0.252 37.741 38.000 -0.011 0.000 1.044 252 I HN 0.295 nan 8.210 nan 0.000 0.408 253 E N 0.494 120.643 120.200 -0.084 0.000 2.106 253 E HA -0.225 4.125 4.350 0.001 0.000 0.192 253 E C 2.257 178.782 176.600 -0.126 0.000 0.984 253 E CA 1.057 57.396 56.400 -0.103 0.000 0.806 253 E CB -0.143 29.483 29.700 -0.122 0.000 0.750 253 E HN 0.486 nan 8.360 nan 0.000 0.458 254 L N 1.129 122.237 121.223 -0.192 0.000 1.994 254 L HA -0.185 4.156 4.340 0.001 0.000 0.208 254 L C 2.256 179.101 176.870 -0.042 0.000 1.071 254 L CA 1.070 55.821 54.840 -0.148 0.000 0.745 254 L CB -0.099 41.849 42.059 -0.184 0.000 0.892 254 L HN 0.088 nan 8.230 nan 0.000 0.431 255 I N 0.310 120.857 120.570 -0.039 0.000 2.286 255 I HA -0.289 3.882 4.170 0.001 0.000 0.248 255 I C 2.176 178.296 176.117 0.004 0.000 1.115 255 I CA 1.732 63.033 61.300 0.002 0.000 1.392 255 I CB -1.388 36.609 38.000 -0.005 0.000 1.065 255 I HN 0.464 nan 8.210 nan 0.000 0.418 256 D N 0.835 121.228 120.400 -0.011 0.000 2.117 256 D HA -0.176 4.464 4.640 0.001 0.000 0.197 256 D C 2.354 178.661 176.300 0.013 0.000 0.987 256 D CA 1.249 55.248 54.000 -0.001 0.000 0.829 256 D CB 0.124 40.917 40.800 -0.012 0.000 0.961 256 D HN 0.190 nan 8.370 nan 0.000 0.460 257 R N -0.262 120.239 120.500 0.002 0.000 2.092 257 R HA -0.041 4.300 4.340 0.001 0.000 0.231 257 R C 2.401 178.734 176.300 0.055 0.000 1.119 257 R CA 0.996 57.104 56.100 0.014 0.000 0.970 257 R CB -0.265 30.030 30.300 -0.008 0.000 0.864 257 R HN 0.171 nan 8.270 nan 0.000 0.440 258 V N 1.484 121.446 119.914 0.080 0.000 2.343 258 V HA -0.249 3.871 4.120 0.001 0.000 0.247 258 V C 1.919 178.158 176.094 0.243 0.000 1.051 258 V CA 2.121 64.520 62.300 0.165 0.000 1.036 258 V CB -0.558 31.360 31.823 0.158 0.000 0.654 258 V HN 0.291 nan 8.190 nan 0.000 0.451 259 D N 0.422 120.905 120.400 0.137 0.000 2.116 259 D HA -0.236 4.405 4.640 0.001 0.000 0.193 259 D C 1.762 178.155 176.300 0.156 0.000 0.998 259 D CA 1.673 55.753 54.000 0.133 0.000 0.836 259 D CB -0.200 40.633 40.800 0.055 0.000 0.951 259 D HN 0.413 nan 8.370 nan 0.000 0.449 260 D N -0.312 120.147 120.400 0.099 0.000 2.158 260 D HA -0.148 4.492 4.640 0.001 0.000 0.197 260 D C 2.249 178.590 176.300 0.069 0.000 0.995 260 D CA 0.677 54.715 54.000 0.065 0.000 0.846 260 D CB -0.263 40.556 40.800 0.031 0.000 0.941 260 D HN 0.416 nan 8.370 nan 0.000 0.456 261 I N -0.253 120.373 120.570 0.093 0.000 2.142 261 I HA -0.297 3.873 4.170 0.001 0.000 0.240 261 I C 2.187 178.328 176.117 0.040 0.000 1.078 261 I CA 1.028 62.347 61.300 0.031 0.000 1.343 261 I CB -0.355 37.636 38.000 -0.016 0.000 1.046 261 I HN -0.010 nan 8.210 nan 0.000 0.405 262 Y N 0.620 120.989 120.300 0.115 0.000 2.145 262 Y HA -0.213 4.338 4.550 0.000 0.000 0.286 262 Y C 2.832 178.802 175.900 0.117 0.000 1.145 262 Y CA 1.543 59.745 58.100 0.171 0.000 1.148 262 Y CB -0.439 38.090 38.460 0.115 0.000 0.981 262 Y HN -0.016 nan 8.280 nan 0.000 0.507 263 R N 0.219 120.856 120.500 0.228 0.000 2.120 263 R HA -0.136 4.204 4.340 0.001 0.000 0.234 263 R C 1.409 177.725 176.300 0.027 0.000 1.123 263 R CA 1.314 57.495 56.100 0.135 0.000 0.975 263 R CB -0.130 30.224 30.300 0.090 0.000 0.866 263 R HN 0.350 nan 8.270 nan 0.000 0.446 264 N N -0.139 118.551 118.700 -0.017 0.000 2.461 264 N HA -0.033 4.708 4.740 0.001 0.000 0.188 264 N C -0.344 175.060 175.510 -0.177 0.000 1.134 264 N CA 0.521 53.525 53.050 -0.078 0.000 0.878 264 N CB 0.507 38.962 38.487 -0.055 0.000 0.972 264 N HN 0.054 nan 8.380 nan 0.000 0.456 265 T N 1.066 115.437 114.554 -0.305 0.000 2.794 265 T HA 0.367 4.717 4.350 0.001 0.000 0.296 265 T C 0.175 174.410 174.700 -0.775 0.000 0.949 265 T CA -0.463 61.266 62.100 -0.618 0.000 1.101 265 T CB 1.419 69.652 68.868 -1.059 0.000 0.905 265 T HN 0.058 nan 8.240 nan 0.000 0.516 266 A N 3.418 125.909 122.820 -0.548 0.000 2.391 266 A HA 0.345 4.665 4.320 0.001 0.000 0.316 266 A C 0.644 177.993 177.584 -0.391 0.000 1.381 266 A CA -0.791 51.024 52.037 -0.371 0.000 0.998 266 A CB -0.222 18.671 19.000 -0.179 0.000 1.147 266 A HN 1.115 nan 8.150 nan 0.000 0.545 267 W N 1.123 122.429 121.300 0.011 0.000 2.468 267 W HA -0.102 4.558 4.660 0.000 0.000 0.262 267 W C 1.247 177.578 176.519 -0.314 0.000 1.241 267 W CA 1.122 58.439 57.345 -0.047 0.000 1.232 267 W CB 0.200 29.758 29.460 0.162 0.000 1.124 267 W HN 0.835 nan 8.180 nan 0.000 0.597 268 D N -1.785 118.471 120.400 -0.240 0.000 2.441 268 D HA -0.049 4.591 4.640 0.001 0.000 0.210 268 D C 0.252 176.464 176.300 -0.146 0.000 1.102 268 D CA 0.251 54.020 54.000 -0.385 0.000 0.840 268 D CB -0.855 39.617 40.800 -0.548 0.000 0.990 268 D HN 0.068 nan 8.370 nan 0.000 0.505 269 N N 0.072 118.708 118.700 -0.108 0.000 2.815 269 N HA -0.122 4.619 4.740 0.001 0.000 0.248 269 N C 0.022 175.505 175.510 -0.044 0.000 1.110 269 N CA 0.850 53.855 53.050 -0.074 0.000 0.699 269 N CB -1.316 37.138 38.487 -0.055 0.000 1.040 269 N HN 0.557 nan 8.380 nan 0.000 0.555 270 A N -0.187 122.616 122.820 -0.028 0.000 2.588 270 A HA 0.759 5.080 4.320 0.001 0.000 0.172 270 A C 1.183 178.785 177.584 0.030 0.000 1.149 270 A CA 0.482 52.522 52.037 0.004 0.000 1.987 270 A CB -0.477 18.532 19.000 0.014 0.000 2.500 270 A HN 0.236 nan 8.150 nan 0.000 0.982 271 G N -0.960 107.888 108.800 0.079 0.000 3.189 271 G HA2 0.371 4.332 3.960 0.001 0.000 0.225 271 G HA3 0.371 4.332 3.960 0.001 0.000 0.225 271 G C -0.282 174.732 174.900 0.190 0.000 1.159 271 G CA 0.151 45.312 45.100 0.101 0.000 0.763 271 G HN 0.260 nan 8.290 nan 0.000 0.549 272 F N 3.002 122.963 119.950 0.019 0.000 2.509 272 F HA 0.411 4.938 4.527 0.001 0.000 0.344 272 F C 0.830 176.728 175.800 0.164 0.000 1.197 272 F CA -1.332 56.739 58.000 0.118 0.000 1.294 272 F CB -0.189 38.885 39.000 0.123 0.000 1.643 272 F HN 0.082 nan 8.300 nan 0.000 0.596 273 K N -0.058 120.303 120.400 -0.064 0.000 2.409 273 K HA 0.866 5.187 4.320 0.001 0.000 0.252 273 K C 0.376 176.886 176.600 -0.150 0.000 1.036 273 K CA -0.699 55.535 56.287 -0.089 0.000 0.871 273 K CB 1.717 34.155 32.500 -0.103 0.000 1.374 273 K HN 0.213 nan 8.250 nan 0.000 0.459 274 G N -0.506 108.254 108.800 -0.067 0.000 2.184 274 G HA2 -0.196 3.764 3.960 0.001 0.000 0.206 274 G HA3 -0.196 3.764 3.960 0.001 0.000 0.206 274 G C -0.847 173.996 174.900 -0.094 0.000 0.995 274 G CA -0.325 44.710 45.100 -0.109 0.000 0.651 274 G HN 0.495 nan 8.290 nan 0.000 0.511 275 Y N 0.877 121.298 120.300 0.201 0.000 2.319 275 Y HA 0.516 5.067 4.550 0.001 0.000 0.328 275 Y C 1.202 177.273 175.900 0.285 0.000 1.133 275 Y CA 0.821 59.096 58.100 0.290 0.000 1.265 275 Y CB 1.686 40.413 38.460 0.446 0.000 1.218 275 Y HN 0.399 nan 8.280 nan 0.000 0.508 276 G N 2.148 111.144 108.800 0.327 0.000 2.753 276 G HA2 0.625 4.586 3.960 0.001 0.000 0.303 276 G HA3 0.625 4.586 3.960 0.001 0.000 0.303 276 G C -1.666 173.232 174.900 -0.003 0.000 1.242 276 G CA -0.897 44.301 45.100 0.163 0.000 0.810 276 G HN 0.682 nan 8.290 nan 0.000 0.515 277 I N -2.776 117.762 120.570 -0.054 0.000 2.686 277 I HA 0.800 4.970 4.170 0.001 0.000 0.295 277 I C -1.291 174.795 176.117 -0.052 0.000 1.114 277 I CA -0.926 60.316 61.300 -0.097 0.000 1.038 277 I CB 2.426 40.329 38.000 -0.162 0.000 1.238 277 I HN 0.463 nan 8.210 nan 0.000 0.420 278 Q N 4.614 124.384 119.800 -0.049 0.000 2.379 278 Q HA 0.586 4.927 4.340 0.001 0.000 0.278 278 Q C -1.342 174.651 176.000 -0.013 0.000 1.068 278 Q CA -0.881 54.908 55.803 -0.023 0.000 0.816 278 Q CB 3.595 32.322 28.738 -0.019 0.000 1.387 278 Q HN 0.654 nan 8.270 nan 0.000 0.413 279 I N 1.736 122.307 120.570 0.001 0.000 2.416 279 I HA 0.008 4.179 4.170 0.001 0.000 0.288 279 I C 1.342 177.467 176.117 0.014 0.000 1.051 279 I CA 0.373 61.682 61.300 0.015 0.000 1.375 279 I CB 0.862 38.873 38.000 0.018 0.000 1.407 279 I HN 0.826 nan 8.210 nan 0.000 0.516 280 E N 5.267 125.478 120.200 0.019 0.000 2.102 280 E HA -0.011 4.340 4.350 0.001 0.000 0.190 280 E C 0.462 177.077 176.600 0.025 0.000 0.971 280 E CA 0.449 56.859 56.400 0.017 0.000 0.821 280 E CB 0.558 30.265 29.700 0.013 0.000 0.777 280 E HN 0.692 nan 8.360 nan 0.000 0.460 281 Q N 0.325 120.148 119.800 0.037 0.000 2.353 281 Q HA 0.363 4.704 4.340 0.001 0.000 0.275 281 Q C -1.761 174.275 176.000 0.060 0.000 1.029 281 Q CA -0.579 55.251 55.803 0.044 0.000 0.848 281 Q CB 1.635 30.399 28.738 0.043 0.000 1.390 281 Q HN 0.149 nan 8.270 nan 0.000 0.401 282 I N 3.257 123.862 120.570 0.058 0.000 2.355 282 I HA 0.454 4.625 4.170 0.001 0.000 0.288 282 I C -0.194 175.970 176.117 0.079 0.000 0.999 282 I CA -0.687 60.655 61.300 0.069 0.000 1.163 282 I CB 1.568 39.599 38.000 0.053 0.000 1.316 282 I HN 0.499 nan 8.210 nan 0.000 0.454 283 R N 7.022 127.584 120.500 0.105 0.000 2.297 283 R HA 0.617 4.957 4.340 0.001 0.000 0.308 283 R C -1.228 175.138 176.300 0.111 0.000 1.029 283 R CA -0.342 55.825 56.100 0.111 0.000 0.929 283 R CB 0.766 31.157 30.300 0.152 0.000 1.046 283 R HN 0.603 nan 8.270 nan 0.000 0.461 284 I N 6.469 127.082 120.570 0.071 0.000 2.382 284 I HA 0.213 4.384 4.170 0.001 0.000 0.285 284 I C -0.590 175.499 176.117 -0.047 0.000 1.007 284 I CA -0.474 60.849 61.300 0.038 0.000 1.142 284 I CB 1.661 39.674 38.000 0.022 0.000 1.289 284 I HN 0.439 nan 8.210 nan 0.000 0.453 285 L N 7.292 128.514 121.223 -0.002 0.000 2.268 285 L HA 0.385 4.725 4.340 0.001 0.000 0.289 285 L C 1.175 177.950 176.870 -0.158 0.000 1.064 285 L CA -0.412 54.411 54.840 -0.028 0.000 0.824 285 L CB 0.543 42.658 42.059 0.093 0.000 1.202 285 L HN 0.623 nan 8.230 nan 0.000 0.433 286 K N 1.086 121.284 120.400 -0.337 0.000 2.296 286 K HA 0.014 4.334 4.320 0.001 0.000 0.200 286 K C 0.741 177.275 176.600 -0.109 0.000 1.048 286 K CA 0.525 56.478 56.287 -0.556 0.000 0.966 286 K CB 0.244 32.400 32.500 -0.573 0.000 0.754 286 K HN 0.702 nan 8.250 nan 0.000 0.466 287 S N 0.177 115.838 115.700 -0.065 0.000 2.661 287 S HA 0.494 4.964 4.470 0.001 0.000 0.285 287 S C -3.050 171.445 174.600 -0.174 0.000 1.138 287 S CA -1.903 56.258 58.200 -0.065 0.000 0.855 287 S CB 2.112 65.268 63.200 -0.074 0.000 1.136 287 S HN -0.262 nan 8.310 nan 0.000 0.484 288 P HA 0.274 nan 4.420 nan 0.000 0.272 288 P C -0.981 176.163 177.300 -0.261 0.000 1.223 288 P CA -0.178 62.596 63.100 -0.543 0.000 0.784 288 P CB 0.237 31.602 31.700 -0.558 0.000 0.923 289 Q N 2.028 121.688 119.800 -0.234 0.000 2.281 289 Q HA 0.050 4.390 4.340 0.001 0.000 0.267 289 Q C -0.355 175.537 176.000 -0.181 0.000 1.053 289 Q CA 0.513 56.146 55.803 -0.283 0.000 0.905 289 Q CB -0.208 28.169 28.738 -0.603 0.000 1.195 289 Q HN 0.308 nan 8.270 nan 0.000 0.398 290 E N 2.083 122.197 120.200 -0.143 0.000 2.392 290 E HA 0.282 4.632 4.350 0.001 0.000 0.264 290 E C -0.554 176.007 176.600 -0.066 0.000 1.024 290 E CA -0.212 56.137 56.400 -0.084 0.000 0.903 290 E CB 0.787 30.448 29.700 -0.066 0.000 0.963 290 E HN 0.547 nan 8.360 nan 0.000 0.432 291 V N -0.435 119.463 119.914 -0.026 0.000 3.040 291 V HA 0.498 4.619 4.120 0.001 0.000 0.312 291 V C -0.436 175.660 176.094 0.005 0.000 1.115 291 V CA -1.263 61.037 62.300 0.000 0.000 0.998 291 V CB 1.811 33.654 31.823 0.033 0.000 1.042 291 V HN 0.490 nan 8.190 nan 0.000 0.433 292 K N 1.629 122.036 120.400 0.011 0.000 2.107 292 K HA 0.505 4.826 4.320 0.001 0.000 0.251 292 K C -2.572 174.035 176.600 0.012 0.000 1.012 292 K CA -1.549 54.744 56.287 0.010 0.000 0.920 292 K CB 0.413 32.920 32.500 0.012 0.000 1.033 292 K HN 0.539 nan 8.250 nan 0.000 0.478 293 P HA -0.064 nan 4.420 nan 0.000 0.264 293 P C 0.542 177.849 177.300 0.012 0.000 1.183 293 P CA 0.883 63.990 63.100 0.012 0.000 0.763 293 P CB 0.482 32.188 31.700 0.010 0.000 0.807 294 G N 1.313 110.121 108.800 0.015 0.000 2.267 294 G HA2 -0.286 3.675 3.960 0.001 0.000 0.257 294 G HA3 -0.286 3.675 3.960 0.001 0.000 0.257 294 G C 0.246 175.141 174.900 -0.008 0.000 0.998 294 G CA 0.215 45.321 45.100 0.010 0.000 0.620 294 G HN 0.668 nan 8.290 nan 0.000 0.529 295 E N 1.219 121.417 120.200 -0.002 0.000 2.266 295 E HA 0.565 4.916 4.350 0.001 0.000 0.277 295 E C 0.367 176.964 176.600 -0.005 0.000 1.018 295 E CA -0.550 55.847 56.400 -0.005 0.000 0.840 295 E CB 0.454 30.169 29.700 0.024 0.000 1.082 295 E HN 0.559 nan 8.360 nan 0.000 0.395 296 K N 2.881 123.270 120.400 -0.019 0.000 2.400 296 K HA 0.470 4.790 4.320 0.001 0.000 0.246 296 K C -1.053 175.675 176.600 0.213 0.000 0.995 296 K CA -0.975 55.337 56.287 0.043 0.000 0.840 296 K CB 2.042 34.440 32.500 -0.171 0.000 1.293 296 K HN 0.503 nan 8.250 nan 0.000 0.445 297 H N 1.066 120.274 119.070 0.229 0.000 3.085 297 H HA 0.032 4.589 4.556 0.001 0.000 0.356 297 H C -0.346 175.163 175.328 0.302 0.000 1.178 297 H CA -0.680 55.500 56.048 0.219 0.000 1.214 297 H CB 1.201 31.019 29.762 0.092 0.000 1.881 297 H HN 0.820 nan 8.280 nan 0.000 0.538 298 Y N 3.304 123.610 120.300 0.010 0.000 2.384 298 Y HA -0.120 4.430 4.550 0.000 0.000 0.289 298 Y C 1.133 177.197 175.900 0.272 0.000 1.152 298 Y CA 1.686 59.768 58.100 -0.030 0.000 1.258 298 Y CB -0.300 38.084 38.460 -0.127 0.000 0.979 298 Y HN 0.370 nan 8.280 nan 0.000 0.549 299 N N 1.016 119.688 118.700 -0.047 0.000 2.268 299 N HA 0.082 4.823 4.740 0.001 0.000 0.204 299 N C 0.205 175.857 175.510 0.237 0.000 1.124 299 N CA -0.083 53.019 53.050 0.087 0.000 0.838 299 N CB -0.257 38.114 38.487 -0.193 0.000 0.994 299 N HN 0.589 nan 8.380 nan 0.000 0.489 300 M N -1.803 117.990 119.600 0.322 0.000 2.198 300 M HA 0.363 4.844 4.480 0.001 0.000 0.315 300 M C 1.206 177.662 176.300 0.261 0.000 1.134 300 M CA -0.007 55.416 55.300 0.207 0.000 1.171 300 M CB 0.821 33.562 32.600 0.235 0.000 1.413 300 M HN -0.085 nan 8.290 nan 0.000 0.467 301 A N 1.355 124.238 122.820 0.105 0.000 1.873 301 A HA 0.106 4.426 4.320 0.001 0.000 0.215 301 A C 1.459 179.177 177.584 0.223 0.000 1.186 301 A CA 2.042 54.159 52.037 0.133 0.000 0.616 301 A CB -1.092 17.929 19.000 0.035 0.000 0.823 301 A HN 0.910 nan 8.150 nan 0.000 0.442 302 K N 0.485 120.976 120.400 0.151 0.000 2.185 302 K HA 0.562 4.883 4.320 0.001 0.000 0.271 302 K C 0.158 176.788 176.600 0.050 0.000 1.013 302 K CA 0.064 56.403 56.287 0.087 0.000 0.943 302 K CB 0.134 32.652 32.500 0.031 0.000 0.998 302 K HN 0.362 nan 8.250 nan 0.000 0.468 303 S N 0.026 115.704 115.700 -0.037 0.000 2.585 303 S HA 0.457 4.927 4.470 0.001 0.000 0.273 303 S C -0.699 173.586 174.600 -0.524 0.000 1.339 303 S CA -0.176 57.864 58.200 -0.267 0.000 1.028 303 S CB 0.055 63.202 63.200 -0.087 0.000 0.906 303 S HN 0.602 nan 8.310 nan 0.000 0.528 304 Y N 3.153 122.703 120.300 -1.250 0.000 2.457 304 Y HA 0.438 4.991 4.550 0.004 0.000 0.343 304 Y C -2.267 173.322 175.900 -0.518 0.000 0.994 304 Y CA -2.116 55.391 58.100 -0.988 0.000 1.031 304 Y CB 2.177 39.732 38.460 -1.509 0.000 1.246 304 Y HN 0.402 nan 8.280 nan 0.000 0.449 305 P HA 0.032 nan 4.420 nan 0.000 0.255 305 P C -0.585 176.334 177.300 -0.635 0.000 1.248 305 P CA 0.619 62.912 63.100 -1.345 0.000 0.807 305 P CB 0.444 31.567 31.700 -0.961 0.000 1.150 306 N N 1.429 119.903 118.700 -0.376 0.000 2.564 306 N HA 0.032 4.773 4.740 0.001 0.000 0.248 306 N C 1.035 176.447 175.510 -0.163 0.000 0.986 306 N CA -0.242 52.678 53.050 -0.218 0.000 0.921 306 N CB 0.957 39.358 38.487 -0.143 0.000 1.136 306 N HN 0.058 nan 8.380 nan 0.000 0.509 307 E N 1.661 121.779 120.200 -0.136 0.000 2.333 307 E HA -0.137 4.214 4.350 0.001 0.000 0.198 307 E C -0.004 176.568 176.600 -0.048 0.000 1.007 307 E CA 0.965 57.315 56.400 -0.084 0.000 0.845 307 E CB 0.182 29.850 29.700 -0.054 0.000 0.766 307 E HN 0.395 nan 8.360 nan 0.000 0.507 308 E N 0.775 120.945 120.200 -0.050 0.000 2.358 308 E HA -0.000 4.350 4.350 0.001 0.000 0.195 308 E C 0.858 177.443 176.600 -0.026 0.000 1.010 308 E CA 0.952 57.334 56.400 -0.031 0.000 0.856 308 E CB -0.067 29.614 29.700 -0.031 0.000 0.795 308 E HN 0.411 nan 8.360 nan 0.000 0.504 309 K N 1.227 121.607 120.400 -0.034 0.000 2.098 309 K HA 0.099 4.420 4.320 0.001 0.000 0.257 309 K C 0.606 177.197 176.600 -0.014 0.000 0.999 309 K CA 0.034 56.306 56.287 -0.024 0.000 0.924 309 K CB 0.280 32.767 32.500 -0.022 0.000 1.028 309 K HN -0.143 nan 8.250 nan 0.000 0.466 310 D N -0.512 119.873 120.400 -0.025 0.000 2.218 310 D HA 0.045 4.685 4.640 0.001 0.000 0.204 310 D C 0.473 176.763 176.300 -0.017 0.000 0.976 310 D CA 1.955 55.934 54.000 -0.034 0.000 0.853 310 D CB 0.187 40.933 40.800 -0.091 0.000 0.939 310 D HN 0.824 nan 8.370 nan 0.000 0.481 311 A N -1.243 121.578 122.820 0.002 0.000 2.469 311 A HA 0.528 4.849 4.320 0.001 0.000 0.299 311 A C -1.181 176.558 177.584 0.259 0.000 1.098 311 A CA -0.809 51.276 52.037 0.080 0.000 0.737 311 A CB 0.435 19.361 19.000 -0.123 0.000 1.312 311 A HN 0.162 nan 8.150 nan 0.000 0.414 312 W N 0.775 122.191 121.300 0.193 0.000 2.089 312 W HA 0.198 4.858 4.660 0.001 0.000 0.355 312 W C 0.895 177.565 176.519 0.251 0.000 1.305 312 W CA 0.749 58.240 57.345 0.243 0.000 1.281 312 W CB 0.384 30.026 29.460 0.302 0.000 1.183 312 W HN 0.683 nan 8.180 nan 0.000 0.604 313 D N 1.305 121.953 120.400 0.413 0.000 2.450 313 D HA -0.082 4.559 4.640 0.001 0.000 0.247 313 D C 0.994 177.432 176.300 0.231 0.000 1.162 313 D CA 0.037 54.190 54.000 0.255 0.000 0.879 313 D CB 1.571 42.469 40.800 0.163 0.000 1.163 313 D HN 0.303 nan 8.370 nan 0.000 0.472 314 V N 5.298 125.181 119.914 -0.052 0.000 2.407 314 V HA -0.207 3.913 4.120 0.001 0.000 0.248 314 V C 2.451 178.407 176.094 -0.230 0.000 1.055 314 V CA 2.118 64.162 62.300 -0.426 0.000 1.049 314 V CB -0.402 30.839 31.823 -0.970 0.000 0.662 314 V HN 0.663 nan 8.190 nan 0.000 0.455 315 K N -0.713 119.613 120.400 -0.122 0.000 2.026 315 K HA -0.189 4.131 4.320 0.001 0.000 0.208 315 K C 2.175 178.786 176.600 0.020 0.000 1.048 315 K CA 2.204 58.444 56.287 -0.079 0.000 0.929 315 K CB -0.283 32.192 32.500 -0.041 0.000 0.713 315 K HN 0.484 nan 8.250 nan 0.000 0.439 316 M N 0.695 120.380 119.600 0.143 0.000 2.149 316 M HA -0.177 4.304 4.480 0.001 0.000 0.261 316 M C 2.244 178.685 176.300 0.234 0.000 1.064 316 M CA 1.052 56.526 55.300 0.290 0.000 1.102 316 M CB -0.299 32.600 32.600 0.498 0.000 1.369 316 M HN 0.205 nan 8.290 nan 0.000 0.408 317 L N 0.571 121.862 121.223 0.113 0.000 2.046 317 L HA -0.145 4.195 4.340 0.001 0.000 0.208 317 L C 2.159 178.871 176.870 -0.263 0.000 1.077 317 L CA 1.587 56.189 54.840 -0.396 0.000 0.747 317 L CB -0.794 41.042 42.059 -0.371 0.000 0.896 317 L HN 0.199 nan 8.230 nan 0.000 0.432 318 L N -0.207 120.909 121.223 -0.178 0.000 2.046 318 L HA -0.205 4.136 4.340 0.001 0.000 0.208 318 L C 2.382 179.273 176.870 0.034 0.000 1.077 318 L CA 1.810 56.564 54.840 -0.143 0.000 0.747 318 L CB -0.746 41.123 42.059 -0.316 0.000 0.896 318 L HN 0.412 nan 8.230 nan 0.000 0.432 319 E N -1.088 119.158 120.200 0.077 0.000 2.058 319 E HA -0.310 4.040 4.350 0.001 0.000 0.194 319 E C 2.142 178.816 176.600 0.123 0.000 0.997 319 E CA 1.407 57.903 56.400 0.160 0.000 0.801 319 E CB -0.138 29.648 29.700 0.143 0.000 0.746 319 E HN 0.507 nan 8.360 nan 0.000 0.450 320 Q N 0.271 120.106 119.800 0.057 0.000 2.079 320 Q HA -0.181 4.159 4.340 0.001 0.000 0.200 320 Q C 1.822 177.872 176.000 0.084 0.000 0.974 320 Q CA 1.341 57.177 55.803 0.055 0.000 0.840 320 Q CB -0.365 28.344 28.738 -0.048 0.000 0.898 320 Q HN 0.293 nan 8.270 nan 0.000 0.430 321 F N 0.311 120.135 119.950 -0.210 0.000 2.095 321 F HA -0.191 4.337 4.527 0.000 0.000 0.298 321 F C 2.087 177.747 175.800 -0.232 0.000 1.104 321 F CA 1.964 59.700 58.000 -0.440 0.000 1.232 321 F CB -0.758 37.895 39.000 -0.579 0.000 0.987 321 F HN 0.043 nan 8.300 nan 0.000 0.475 322 S N 0.432 116.027 115.700 -0.174 0.000 2.370 322 S HA -0.230 4.241 4.470 0.001 0.000 0.226 322 S C 1.860 176.386 174.600 -0.124 0.000 1.033 322 S CA 1.455 59.544 58.200 -0.184 0.000 1.011 322 S CB -1.017 62.230 63.200 0.078 0.000 0.852 322 S HN 0.540 nan 8.310 nan 0.000 0.457 323 F N 2.745 122.617 119.950 -0.130 0.000 2.075 323 F HA -0.166 4.363 4.527 0.002 0.000 0.297 323 F C 1.956 177.694 175.800 -0.104 0.000 1.113 323 F CA 1.692 59.634 58.000 -0.097 0.000 1.218 323 F CB -0.318 38.649 39.000 -0.055 0.000 0.984 323 F HN 0.086 nan 8.300 nan 0.000 0.472 324 D N 0.117 120.559 120.400 0.069 0.000 2.219 324 D HA -0.117 4.524 4.640 0.001 0.000 0.205 324 D C 1.892 178.135 176.300 -0.096 0.000 0.970 324 D CA 1.132 55.148 54.000 0.026 0.000 0.851 324 D CB -0.141 40.719 40.800 0.100 0.000 0.943 324 D HN 0.350 nan 8.370 nan 0.000 0.488 325 I N 0.242 120.639 120.570 -0.288 0.000 3.875 325 I HA 0.115 4.285 4.170 0.001 0.000 0.329 325 I C 1.856 177.838 176.117 -0.224 0.000 1.295 325 I CA -0.034 61.071 61.300 -0.325 0.000 1.129 325 I CB 0.044 37.575 38.000 -0.782 0.000 1.008 325 I HN -0.184 nan 8.210 nan 0.000 0.413 326 A N 0.338 123.048 122.820 -0.183 0.000 1.892 326 A HA -0.286 4.035 4.320 0.001 0.000 0.218 326 A C 2.225 179.841 177.584 0.053 0.000 1.188 326 A CA 2.197 54.233 52.037 -0.001 0.000 0.631 326 A CB -0.582 18.361 19.000 -0.094 0.000 0.822 326 A HN 0.477 nan 8.150 nan 0.000 0.447 327 E N 0.077 120.260 120.200 -0.029 0.000 2.058 327 E HA -0.202 4.148 4.350 0.001 0.000 0.194 327 E C 1.815 178.368 176.600 -0.078 0.000 0.997 327 E CA 2.018 58.398 56.400 -0.034 0.000 0.801 327 E CB -0.306 29.374 29.700 -0.034 0.000 0.746 327 E HN 0.669 nan 8.360 nan 0.000 0.450 328 E N -0.143 120.012 120.200 -0.074 0.000 2.106 328 E HA -0.039 4.311 4.350 0.001 0.000 0.192 328 E C 1.916 178.449 176.600 -0.113 0.000 0.984 328 E CA 1.253 57.609 56.400 -0.074 0.000 0.806 328 E CB -0.361 29.313 29.700 -0.044 0.000 0.750 328 E HN 0.380 nan 8.360 nan 0.000 0.458 329 A N 0.914 123.651 122.820 -0.139 0.000 2.015 329 A HA -0.168 4.152 4.320 0.001 0.000 0.219 329 A C 2.218 179.631 177.584 -0.285 0.000 1.163 329 A CA 1.596 53.542 52.037 -0.152 0.000 0.646 329 A CB -0.739 18.202 19.000 -0.098 0.000 0.806 329 A HN 0.318 nan 8.150 nan 0.000 0.448 330 S N -0.315 115.097 115.700 -0.479 0.000 2.469 330 S HA -0.089 4.382 4.470 0.001 0.000 0.238 330 S C 1.385 175.776 174.600 -0.348 0.000 0.998 330 S CA 1.400 59.171 58.200 -0.715 0.000 0.957 330 S CB -0.251 62.464 63.200 -0.808 0.000 0.764 330 S HN 0.630 nan 8.310 nan 0.000 0.514 331 K N 0.854 121.127 120.400 -0.213 0.000 2.358 331 K HA 0.289 4.609 4.320 0.001 0.000 0.200 331 K C -0.040 176.508 176.600 -0.085 0.000 1.030 331 K CA 0.101 56.312 56.287 -0.126 0.000 1.097 331 K CB 1.159 33.606 32.500 -0.089 0.000 0.862 331 K HN 0.482 nan 8.250 nan 0.000 0.534 332 V N -3.580 116.280 119.914 -0.089 0.000 3.040 332 V HA 0.220 4.341 4.120 0.001 0.000 0.312 332 V C 1.235 177.304 176.094 -0.041 0.000 1.115 332 V CA -1.332 60.939 62.300 -0.048 0.000 0.998 332 V CB 1.266 33.075 31.823 -0.025 0.000 1.042 332 V HN 0.137 nan 8.190 nan 0.000 0.433 333 c N 2.343 120.930 118.600 -0.022 0.000 2.413 333 c HA 0.189 4.759 4.570 0.001 0.000 0.276 333 c C 0.721 174.804 174.090 -0.012 0.000 1.236 333 c CA 1.096 57.418 56.329 -0.012 0.000 1.735 333 c CB -1.261 41.222 42.510 -0.046 0.000 2.031 333 c HN 0.716 nan 8.230 nan 0.000 0.474 334 L N -0.449 120.776 121.223 0.003 0.000 2.424 334 L HA 0.636 4.977 4.340 0.001 0.000 0.258 334 L C -0.560 176.363 176.870 0.088 0.000 0.995 334 L CA -0.360 54.512 54.840 0.052 0.000 0.821 334 L CB 1.832 43.935 42.059 0.075 0.000 1.383 334 L HN 0.196 nan 8.230 nan 0.000 0.410 335 A N 0.570 123.468 122.820 0.131 0.000 2.350 335 A HA 0.758 5.079 4.320 0.001 0.000 0.324 335 A C -1.615 176.159 177.584 0.316 0.000 1.118 335 A CA -0.314 51.843 52.037 0.201 0.000 0.783 335 A CB 1.107 20.174 19.000 0.112 0.000 1.236 335 A HN 0.801 nan 8.150 nan 0.000 0.457 336 H N 0.870 120.062 119.070 0.205 0.000 2.782 336 H HA 0.541 5.098 4.556 0.001 0.000 0.347 336 H C -1.411 173.814 175.328 -0.173 0.000 1.038 336 H CA -0.468 55.583 56.048 0.006 0.000 1.255 336 H CB 1.402 31.142 29.762 -0.037 0.000 1.623 336 H HN 0.647 nan 8.280 nan 0.000 0.525 337 L N 5.416 126.108 121.223 -0.885 0.000 2.276 337 L HA 0.423 4.763 4.340 0.001 0.000 0.286 337 L C -1.591 174.877 176.870 -0.671 0.000 1.061 337 L CA 0.024 54.307 54.840 -0.927 0.000 0.807 337 L CB -0.162 40.933 42.059 -1.607 0.000 1.177 337 L HN 0.507 nan 8.230 nan 0.000 0.429 338 F N 3.982 123.758 119.950 -0.290 0.000 2.411 338 F HA 0.609 5.137 4.527 0.002 0.000 0.352 338 F C 0.684 176.394 175.800 -0.150 0.000 1.123 338 F CA -0.170 57.671 58.000 -0.265 0.000 1.044 338 F CB 1.856 40.464 39.000 -0.653 0.000 1.135 338 F HN 0.560 nan 8.300 nan 0.000 0.461 339 T N 2.229 116.907 114.554 0.206 0.000 2.831 339 T HA 0.486 4.836 4.350 0.001 0.000 0.287 339 T C -2.054 172.891 174.700 0.408 0.000 1.070 339 T CA -0.485 61.781 62.100 0.277 0.000 1.010 339 T CB 1.102 70.027 68.868 0.095 0.000 1.264 339 T HN 0.427 nan 8.240 nan 0.000 0.532 340 Y N 2.432 122.801 120.300 0.116 0.000 2.541 340 Y HA 0.448 4.999 4.550 0.002 0.000 0.350 340 Y C -0.800 175.027 175.900 -0.121 0.000 1.075 340 Y CA -0.456 57.653 58.100 0.016 0.000 1.302 340 Y CB 0.365 38.852 38.460 0.046 0.000 1.094 340 Y HN 0.701 nan 8.280 nan 0.000 0.579 341 Q N 1.736 121.278 119.800 -0.429 0.000 2.391 341 Q HA 0.331 4.672 4.340 0.001 0.000 0.279 341 Q C -1.943 173.614 176.000 -0.739 0.000 1.028 341 Q CA -1.097 54.406 55.803 -0.499 0.000 0.836 341 Q CB 2.193 30.711 28.738 -0.366 0.000 1.414 341 Q HN 0.315 nan 8.270 nan 0.000 0.397 342 D N 2.259 122.341 120.400 -0.530 0.000 2.494 342 D HA 0.267 4.907 4.640 0.001 0.000 0.217 342 D C -0.937 175.159 176.300 -0.340 0.000 1.153 342 D CA -0.336 53.401 54.000 -0.440 0.000 0.954 342 D CB -0.086 40.529 40.800 -0.309 0.000 1.034 342 D HN 0.278 nan 8.370 nan 0.000 0.518 343 F N 1.383 121.253 119.950 -0.133 0.000 2.602 343 F HA 0.031 4.558 4.527 -0.000 0.000 0.367 343 F C 1.521 177.235 175.800 -0.143 0.000 1.126 343 F CA -0.393 57.549 58.000 -0.097 0.000 1.321 343 F CB 0.093 39.047 39.000 -0.077 0.000 1.094 343 F HN 0.229 nan 8.300 nan 0.000 0.594 344 D N 2.576 123.045 120.400 0.114 0.000 2.506 344 D HA -0.018 4.622 4.640 0.001 0.000 0.234 344 D C 0.524 176.810 176.300 -0.023 0.000 1.143 344 D CA 0.644 54.651 54.000 0.011 0.000 0.871 344 D CB 0.271 41.090 40.800 0.032 0.000 1.190 344 D HN 0.600 nan 8.370 nan 0.000 0.459 345 M N 2.255 121.817 119.600 -0.062 0.000 2.653 345 M HA -0.259 4.222 4.480 0.001 0.000 0.203 345 M C 1.000 177.277 176.300 -0.039 0.000 0.502 345 M CA 0.800 56.089 55.300 -0.018 0.000 0.601 345 M CB -1.783 30.828 32.600 0.019 0.000 2.228 345 M HN 0.786 nan 8.290 nan 0.000 0.711 346 G N -1.264 107.394 108.800 -0.236 0.000 2.176 346 G HA2 -0.235 3.725 3.960 0.001 0.000 0.253 346 G HA3 -0.235 3.725 3.960 0.001 0.000 0.253 346 G C 0.034 174.904 174.900 -0.049 0.000 0.979 346 G CA 0.317 45.287 45.100 -0.217 0.000 0.641 346 G HN 0.517 nan 8.290 nan 0.000 0.530 347 T N 0.733 115.280 114.554 -0.012 0.000 2.928 347 T HA 0.422 4.773 4.350 0.001 0.000 0.305 347 T C 1.701 176.481 174.700 0.133 0.000 1.035 347 T CA 0.603 62.721 62.100 0.030 0.000 1.145 347 T CB 1.242 70.093 68.868 -0.027 0.000 0.963 347 T HN 0.252 nan 8.240 nan 0.000 0.545 348 L N 1.874 123.150 121.223 0.087 0.000 2.642 348 L HA 0.436 4.777 4.340 0.001 0.000 0.233 348 L C 1.283 178.246 176.870 0.154 0.000 1.077 348 L CA 0.014 54.938 54.840 0.140 0.000 0.879 348 L CB 0.333 42.437 42.059 0.075 0.000 1.151 348 L HN 0.826 nan 8.230 nan 0.000 0.495 349 G N -0.494 108.326 108.800 0.033 0.000 2.495 349 G HA2 0.545 4.505 3.960 0.001 0.000 0.294 349 G HA3 0.545 4.505 3.960 0.001 0.000 0.294 349 G C -2.447 172.400 174.900 -0.088 0.000 1.397 349 G CA -0.341 44.750 45.100 -0.015 0.000 0.790 349 G HN -0.203 nan 8.290 nan 0.000 0.486 350 L N -0.775 120.383 121.223 -0.107 0.000 2.653 350 L HA 0.889 5.230 4.340 0.001 0.000 0.257 350 L C -0.762 176.009 176.870 -0.165 0.000 0.969 350 L CA 0.205 54.955 54.840 -0.151 0.000 0.869 350 L CB 1.905 43.783 42.059 -0.302 0.000 1.439 350 L HN 1.923 nan 8.230 nan 0.000 0.414 351 A N 1.787 124.494 122.820 -0.188 0.000 2.606 351 A HA 0.768 5.088 4.320 0.001 0.000 0.293 351 A C -2.090 175.319 177.584 -0.291 0.000 1.082 351 A CA -0.459 51.473 52.037 -0.175 0.000 0.685 351 A CB 1.001 20.071 19.000 0.117 0.000 1.284 351 A HN 0.496 nan 8.150 nan 0.000 0.408 352 Y N 0.587 120.873 120.300 -0.022 0.000 2.307 352 Y HA 0.583 5.133 4.550 0.000 0.000 0.324 352 Y C 1.162 177.053 175.900 -0.014 0.000 1.238 352 Y CA 0.532 58.601 58.100 -0.052 0.000 1.280 352 Y CB 1.360 39.792 38.460 -0.047 0.000 1.248 352 Y HN 1.774 nan 8.280 nan 0.000 0.508 353 G N -0.090 108.796 108.800 0.143 0.000 2.650 353 G HA2 0.388 4.349 3.960 0.001 0.000 0.686 353 G HA3 0.388 4.349 3.960 0.001 0.000 0.686 353 G C 0.233 175.173 174.900 0.067 0.000 1.205 353 G CA -0.295 44.860 45.100 0.091 0.000 0.781 353 G HN 1.531 nan 8.290 nan 0.000 0.648 354 G N -1.169 107.672 108.800 0.069 0.000 2.305 354 G HA2 0.143 4.103 3.960 0.001 0.000 0.287 354 G HA3 0.143 4.103 3.960 0.001 0.000 0.287 354 G C 0.605 175.511 174.900 0.010 0.000 1.036 354 G CA 1.650 46.812 45.100 0.104 0.000 0.887 354 G HN 2.229 nan 8.290 nan 0.000 0.505 355 S N 0.529 116.194 115.700 -0.057 0.000 2.472 355 S HA 0.779 5.250 4.470 0.001 0.000 0.303 355 S C -0.879 173.686 174.600 -0.059 0.000 1.099 355 S CA -0.593 57.540 58.200 -0.111 0.000 1.077 355 S CB 1.557 64.683 63.200 -0.122 0.000 1.031 355 S HN 0.432 nan 8.310 nan 0.000 0.487 362 G N -2.586 106.188 108.800 -0.043 0.000 2.316 362 G HA2 0.684 4.645 3.960 0.001 0.000 0.349 362 G HA3 0.684 4.645 3.960 0.001 0.000 0.349 362 G C 0.621 175.544 174.900 0.038 0.000 1.274 362 G CA 1.580 46.673 45.100 -0.013 0.000 1.018 362 G HN 3.123 nan 8.290 nan 0.000 0.486 363 G N -2.371 106.476 108.800 0.077 0.000 2.378 363 G HA2 0.444 4.405 3.960 0.001 0.000 0.198 363 G HA3 0.444 4.405 3.960 0.001 0.000 0.198 363 G C 0.579 175.479 174.900 -0.000 0.000 1.223 363 G CA 0.968 46.105 45.100 0.061 0.000 1.088 363 G HN 2.453 nan 8.290 nan 0.000 0.530 364 V N -1.878 117.982 119.914 -0.090 0.000 2.788 364 V HA 0.388 4.508 4.120 0.001 0.000 0.307 364 V C 1.260 177.315 176.094 -0.065 0.000 1.069 364 V CA -0.062 62.164 62.300 -0.123 0.000 1.173 364 V CB -0.435 31.216 31.823 -0.286 0.000 0.925 364 V HN 2.468 nan 8.190 nan 0.000 0.492 365 c N 4.217 122.804 118.600 -0.022 0.000 0.194 365 c HA -0.065 4.505 4.570 0.001 0.000 0.024 365 c C -1.735 172.346 174.090 -0.016 0.000 0.175 365 c CA -0.480 55.838 56.329 -0.020 0.000 0.569 365 c CB -1.712 40.773 42.510 -0.042 0.000 3.205 365 c HN 1.112 nan 8.230 nan 0.000 1.115 366 P HA 0.271 nan 4.420 nan 0.000 0.267 366 P C -0.688 176.665 177.300 0.089 0.000 1.205 366 P CA 0.595 63.696 63.100 0.002 0.000 0.765 366 P CB 0.641 32.214 31.700 -0.212 0.000 0.828 367 K N 2.611 123.105 120.400 0.157 0.000 2.413 367 K HA 0.591 4.911 4.320 0.001 0.000 0.257 367 K C -0.645 176.051 176.600 0.160 0.000 0.946 367 K CA -0.826 55.537 56.287 0.126 0.000 0.823 367 K CB 1.496 34.017 32.500 0.035 0.000 1.109 367 K HN 0.455 nan 8.250 nan 0.000 0.427 368 A N 3.704 126.606 122.820 0.137 0.000 2.371 368 A HA 0.235 4.556 4.320 0.001 0.000 0.257 368 A C -1.385 176.192 177.584 -0.013 0.000 1.089 368 A CA -0.180 51.821 52.037 -0.061 0.000 0.794 368 A CB 0.068 19.039 19.000 -0.049 0.000 1.029 368 A HN 0.785 nan 8.150 nan 0.000 0.488 369 Y N 1.645 121.803 120.300 -0.237 0.000 2.354 369 Y HA 0.459 5.010 4.550 0.001 0.000 0.330 369 Y C -1.187 174.640 175.900 -0.121 0.000 1.011 369 Y CA -0.959 57.048 58.100 -0.155 0.000 1.099 369 Y CB 1.247 39.586 38.460 -0.201 0.000 1.179 369 Y HN 0.703 nan 8.280 nan 0.000 0.442 370 Y N 5.606 125.464 120.300 -0.737 0.000 2.436 370 Y HA 0.308 4.859 4.550 0.001 0.000 0.343 370 Y C 0.061 175.441 175.900 -0.867 0.000 1.008 370 Y CA 0.078 57.813 58.100 -0.609 0.000 1.241 370 Y CB 0.810 39.047 38.460 -0.371 0.000 1.153 370 Y HN 0.599 nan 8.280 nan 0.000 0.521 371 S N 8.594 123.668 115.700 -1.044 0.000 2.416 371 S HA 0.267 4.737 4.470 0.001 0.000 0.287 371 S C -1.741 172.432 174.600 -0.712 0.000 1.139 371 S CA -1.487 56.325 58.200 -0.646 0.000 1.058 371 S CB 0.752 63.828 63.200 -0.208 0.000 0.967 371 S HN 0.662 nan 8.310 nan 0.000 0.495 372 P HA -0.082 nan 4.420 nan 0.000 0.217 372 P C 1.401 178.621 177.300 -0.134 0.000 1.150 372 P CA 0.616 63.608 63.100 -0.181 0.000 0.832 372 P CB 0.107 31.795 31.700 -0.020 0.000 0.787 373 V N -0.152 119.696 119.914 -0.109 0.000 2.323 373 V HA -0.102 4.019 4.120 0.001 0.000 0.244 373 V C 2.531 178.553 176.094 -0.120 0.000 1.041 373 V CA 2.464 64.713 62.300 -0.085 0.000 1.025 373 V CB -1.823 29.967 31.823 -0.056 0.000 0.656 373 V HN 0.157 nan 8.190 nan 0.000 0.451 374 G N -1.136 107.580 108.800 -0.140 0.000 2.534 374 G HA2 -0.121 3.839 3.960 0.001 0.000 0.217 374 G HA3 -0.121 3.839 3.960 0.001 0.000 0.217 374 G C 0.901 175.826 174.900 0.042 0.000 1.128 374 G CA 0.364 45.440 45.100 -0.041 0.000 0.784 374 G HN 0.394 nan 8.290 nan 0.000 0.542 375 K N -0.711 119.586 120.400 -0.172 0.000 3.160 375 K HA -0.194 4.126 4.320 0.001 0.000 0.280 375 K C 0.289 176.845 176.600 -0.073 0.000 1.154 375 K CA 1.728 57.936 56.287 -0.131 0.000 0.822 375 K CB -2.011 30.512 32.500 0.039 0.000 1.239 375 K HN 0.814 nan 8.250 nan 0.000 0.489 376 K N -1.426 118.810 120.400 -0.274 0.000 2.578 376 K HA 0.383 4.703 4.320 0.001 0.000 0.287 376 K C -0.927 175.539 176.600 -0.223 0.000 1.010 376 K CA -1.065 55.171 56.287 -0.085 0.000 0.889 376 K CB 0.901 33.355 32.500 -0.077 0.000 1.514 376 K HN -0.184 nan 8.250 nan 0.000 0.424 377 N N 1.444 120.074 118.700 -0.117 0.000 2.520 377 N HA 0.274 5.015 4.740 0.001 0.000 0.273 377 N C -0.125 175.099 175.510 -0.477 0.000 1.155 377 N CA -0.203 52.676 53.050 -0.285 0.000 0.967 377 N CB 0.602 38.916 38.487 -0.288 0.000 1.092 377 N HN 0.592 nan 8.380 nan 0.000 0.457 378 I N -1.229 119.047 120.570 -0.489 0.000 3.023 378 I HA 0.581 4.752 4.170 0.001 0.000 0.312 378 I C -1.139 174.567 176.117 -0.685 0.000 1.056 378 I CA -0.940 60.080 61.300 -0.466 0.000 1.033 378 I CB 1.415 39.337 38.000 -0.131 0.000 1.233 378 I HN 0.224 nan 8.210 nan 0.000 0.462 379 Y N 1.908 122.166 120.300 -0.070 0.000 2.485 379 Y HA 0.523 5.074 4.550 0.001 0.000 0.345 379 Y C 0.287 176.136 175.900 -0.086 0.000 0.998 379 Y CA -0.818 57.242 58.100 -0.067 0.000 1.059 379 Y CB 1.968 40.387 38.460 -0.068 0.000 1.234 379 Y HN 0.377 nan 8.280 nan 0.000 0.461 380 L N 2.630 123.868 121.223 0.024 0.000 2.728 380 L HA 0.144 4.484 4.340 0.001 0.000 0.235 380 L C 0.364 177.292 176.870 0.096 0.000 1.197 380 L CA -0.078 54.694 54.840 -0.113 0.000 0.992 380 L CB -0.371 41.506 42.059 -0.303 0.000 1.263 380 L HN 0.620 nan 8.230 nan 0.000 0.484 381 N N 0.264 119.039 118.700 0.124 0.000 3.209 381 N HA 0.061 4.801 4.740 0.001 0.000 0.309 381 N C -0.302 175.299 175.510 0.151 0.000 1.384 381 N CA -0.089 53.029 53.050 0.114 0.000 1.173 381 N CB 0.326 38.846 38.487 0.056 0.000 1.460 381 N HN 0.207 nan 8.380 nan 0.000 0.534 382 S N -1.781 114.057 115.700 0.231 0.000 2.651 382 S HA 0.952 5.422 4.470 0.001 0.000 0.279 382 S C -0.256 174.420 174.600 0.126 0.000 1.148 382 S CA -0.577 57.754 58.200 0.218 0.000 0.837 382 S CB 2.181 65.527 63.200 0.244 0.000 1.138 382 S HN 0.531 nan 8.310 nan 0.000 0.478 383 G N -0.285 108.509 108.800 -0.011 0.000 2.523 383 G HA2 0.631 4.592 3.960 0.001 0.000 0.291 383 G HA3 0.631 4.592 3.960 0.001 0.000 0.291 383 G C -1.916 172.503 174.900 -0.802 0.000 1.450 383 G CA -0.322 44.642 45.100 -0.228 0.000 0.790 383 G HN 1.621 nan 8.290 nan 0.000 0.496 384 L N -2.710 118.048 121.223 -0.776 0.000 2.469 384 L HA 0.991 5.331 4.340 0.001 0.000 0.256 384 L C -0.568 176.056 176.870 -0.411 0.000 1.006 384 L CA -0.839 53.457 54.840 -0.907 0.000 0.832 384 L CB 1.787 43.487 42.059 -0.599 0.000 1.421 384 L HN 0.520 nan 8.230 nan 0.000 0.410 385 T N 0.614 114.971 114.554 -0.329 0.000 2.921 385 T HA 0.632 4.982 4.350 0.001 0.000 0.297 385 T C -0.948 173.794 174.700 0.070 0.000 1.013 385 T CA -0.510 61.570 62.100 -0.032 0.000 0.990 385 T CB 1.614 70.457 68.868 -0.041 0.000 1.023 385 T HN 0.852 nan 8.240 nan 0.000 0.447 386 S N 1.144 116.961 115.700 0.195 0.000 2.475 386 S HA 0.509 4.980 4.470 0.001 0.000 0.298 386 S C 1.038 175.739 174.600 0.169 0.000 1.119 386 S CA -0.527 57.768 58.200 0.158 0.000 1.085 386 S CB 0.850 64.043 63.200 -0.011 0.000 1.028 386 S HN 0.834 nan 8.310 nan 0.000 0.489 387 T N 1.046 115.735 114.554 0.225 0.000 3.186 387 T HA 0.349 4.700 4.350 0.001 0.000 0.257 387 T C 0.183 174.882 174.700 -0.002 0.000 1.029 387 T CA -0.289 61.947 62.100 0.227 0.000 0.916 387 T CB -0.270 68.827 68.868 0.382 0.000 1.041 387 T HN 0.484 nan 8.240 nan 0.000 0.562 388 K N 1.319 121.502 120.400 -0.361 0.000 2.221 388 K HA 0.561 4.882 4.320 0.001 0.000 0.258 388 K C -1.509 174.884 176.600 -0.345 0.000 0.944 388 K CA -0.744 55.159 56.287 -0.640 0.000 0.823 388 K CB 0.927 32.631 32.500 -1.325 0.000 1.113 388 K HN 0.101 nan 8.250 nan 0.000 0.431 389 N N 2.566 121.140 118.700 -0.209 0.000 2.493 389 N HA 0.195 4.935 4.740 0.001 0.000 0.279 389 N C -1.746 173.765 175.510 0.002 0.000 1.082 389 N CA -0.273 52.688 53.050 -0.148 0.000 0.963 389 N CB 0.496 38.973 38.487 -0.017 0.000 1.627 389 N HN 0.616 nan 8.380 nan 0.000 0.499 390 Y N 1.640 121.892 120.300 -0.081 0.000 3.168 390 Y HA -0.190 4.360 4.550 -0.001 0.000 0.207 390 Y C 1.454 177.313 175.900 -0.067 0.000 1.280 390 Y CA 1.446 59.511 58.100 -0.058 0.000 1.235 390 Y CB -1.612 36.829 38.460 -0.031 0.000 1.370 390 Y HN 0.927 nan 8.280 nan 0.000 0.537 391 G N -0.326 108.465 108.800 -0.015 0.000 2.155 391 G HA2 -0.325 3.635 3.960 0.001 0.000 0.257 391 G HA3 -0.325 3.635 3.960 0.001 0.000 0.257 391 G C 0.156 175.045 174.900 -0.019 0.000 0.983 391 G CA 0.786 45.865 45.100 -0.036 0.000 0.676 391 G HN 0.910 nan 8.290 nan 0.000 0.528 392 K N -1.485 118.906 120.400 -0.016 0.000 2.533 392 K HA 0.706 5.026 4.320 0.001 0.000 0.272 392 K C -0.386 176.233 176.600 0.032 0.000 0.985 392 K CA -0.633 55.671 56.287 0.028 0.000 0.876 392 K CB 0.766 33.295 32.500 0.048 0.000 1.452 392 K HN -0.009 nan 8.250 nan 0.000 0.439 393 T N 2.590 117.224 114.554 0.132 0.000 2.888 393 T HA 0.193 4.544 4.350 0.001 0.000 0.301 393 T C 0.685 175.459 174.700 0.124 0.000 1.001 393 T CA -0.490 61.724 62.100 0.189 0.000 1.147 393 T CB -0.311 68.683 68.868 0.209 0.000 0.931 393 T HN 0.528 nan 8.240 nan 0.000 0.541 394 I N 1.303 121.948 120.570 0.126 0.000 3.004 394 I HA 0.363 4.534 4.170 0.001 0.000 0.287 394 I C 0.297 176.499 176.117 0.143 0.000 1.144 394 I CA -0.934 60.440 61.300 0.123 0.000 1.353 394 I CB 0.301 38.377 38.000 0.128 0.000 1.417 394 I HN 0.430 nan 8.210 nan 0.000 0.602 395 L N 3.102 124.395 121.223 0.117 0.000 2.467 395 L HA 0.034 4.375 4.340 0.001 0.000 0.270 395 L C 2.020 178.975 176.870 0.142 0.000 1.205 395 L CA 0.209 55.116 54.840 0.111 0.000 0.828 395 L CB 0.933 43.037 42.059 0.075 0.000 1.101 395 L HN 0.933 nan 8.230 nan 0.000 0.479 396 T N -1.140 113.496 114.554 0.136 0.000 2.759 396 T HA -0.236 4.114 4.350 0.001 0.000 0.269 396 T C 1.563 176.309 174.700 0.077 0.000 1.042 396 T CA 1.561 63.730 62.100 0.115 0.000 1.140 396 T CB -0.264 68.624 68.868 0.034 0.000 0.864 396 T HN 0.761 nan 8.240 nan 0.000 0.455 397 K N 1.276 121.710 120.400 0.058 0.000 2.211 397 K HA -0.065 4.255 4.320 0.001 0.000 0.203 397 K C 2.098 178.734 176.600 0.059 0.000 1.050 397 K CA 1.505 57.817 56.287 0.042 0.000 0.945 397 K CB -0.186 32.328 32.500 0.024 0.000 0.732 397 K HN 0.479 nan 8.250 nan 0.000 0.451 398 E N 0.883 121.132 120.200 0.082 0.000 2.076 398 E HA -0.056 4.295 4.350 0.001 0.000 0.190 398 E C 2.188 178.864 176.600 0.126 0.000 0.979 398 E CA 0.802 57.257 56.400 0.093 0.000 0.807 398 E CB -0.093 29.665 29.700 0.096 0.000 0.761 398 E HN 0.479 nan 8.360 nan 0.000 0.454 399 A N 1.886 124.808 122.820 0.171 0.000 1.908 399 A HA -0.251 4.070 4.320 0.001 0.000 0.218 399 A C 1.640 179.350 177.584 0.211 0.000 1.181 399 A CA 1.945 54.129 52.037 0.245 0.000 0.627 399 A CB -0.519 18.703 19.000 0.370 0.000 0.818 399 A HN 0.100 nan 8.150 nan 0.000 0.445 400 D N 0.111 120.597 120.400 0.144 0.000 2.123 400 D HA -0.149 4.491 4.640 0.001 0.000 0.196 400 D C 1.884 178.251 176.300 0.112 0.000 0.992 400 D CA 1.218 55.285 54.000 0.111 0.000 0.833 400 D CB -0.398 40.436 40.800 0.058 0.000 0.954 400 D HN 0.488 nan 8.370 nan 0.000 0.455 401 L N 0.110 121.389 121.223 0.094 0.000 2.056 401 L HA -0.135 4.206 4.340 0.001 0.000 0.207 401 L C 2.517 179.461 176.870 0.124 0.000 1.078 401 L CA 0.532 55.421 54.840 0.081 0.000 0.749 401 L CB -0.416 41.678 42.059 0.057 0.000 0.901 401 L HN -0.044 nan 8.230 nan 0.000 0.433 402 V N -0.519 119.476 119.914 0.135 0.000 2.255 402 V HA -0.303 3.818 4.120 0.001 0.000 0.247 402 V C 2.546 178.758 176.094 0.197 0.000 1.051 402 V CA 2.511 64.899 62.300 0.146 0.000 1.018 402 V CB -0.966 30.948 31.823 0.151 0.000 0.641 402 V HN 0.468 nan 8.190 nan 0.000 0.445 403 T N -0.533 114.131 114.554 0.184 0.000 2.788 403 T HA -0.178 4.173 4.350 0.001 0.000 0.268 403 T C 1.936 176.732 174.700 0.159 0.000 1.044 403 T CA 1.936 64.106 62.100 0.118 0.000 1.139 403 T CB -0.400 68.547 68.868 0.132 0.000 0.867 403 T HN 0.564 nan 8.240 nan 0.000 0.454 404 T N 0.627 115.303 114.554 0.204 0.000 2.708 404 T HA -0.140 4.210 4.350 0.001 0.000 0.266 404 T C 1.738 176.616 174.700 0.297 0.000 1.037 404 T CA 1.655 63.920 62.100 0.275 0.000 1.146 404 T CB -0.426 68.511 68.868 0.114 0.000 0.865 404 T HN 0.618 nan 8.240 nan 0.000 0.435 405 H N 1.173 120.320 119.070 0.128 0.000 2.319 405 H HA -0.083 4.473 4.556 0.001 0.000 0.299 405 H C 2.295 177.724 175.328 0.168 0.000 1.092 405 H CA 1.707 57.824 56.048 0.115 0.000 1.302 405 H CB 0.133 29.952 29.762 0.095 0.000 1.373 405 H HN 0.158 nan 8.280 nan 0.000 0.497 406 E N 0.654 121.099 120.200 0.409 0.000 2.072 406 E HA -0.127 4.224 4.350 0.001 0.000 0.191 406 E C 2.590 179.399 176.600 0.348 0.000 0.985 406 E CA 0.826 57.474 56.400 0.414 0.000 0.801 406 E CB -0.376 29.563 29.700 0.398 0.000 0.750 406 E HN 0.559 nan 8.360 nan 0.000 0.452 407 L N 0.458 121.861 121.223 0.301 0.000 2.191 407 L HA -0.092 4.249 4.340 0.001 0.000 0.212 407 L C 2.414 179.576 176.870 0.487 0.000 1.103 407 L CA 1.146 56.188 54.840 0.337 0.000 0.769 407 L CB -0.779 41.386 42.059 0.177 0.000 0.908 407 L HN 0.190 nan 8.230 nan 0.000 0.438 408 G N -1.136 107.939 108.800 0.457 0.000 2.418 408 G HA2 -0.251 3.710 3.960 0.001 0.000 0.217 408 G HA3 -0.251 3.710 3.960 0.001 0.000 0.217 408 G C 1.358 176.393 174.900 0.224 0.000 1.158 408 G CA 0.405 45.743 45.100 0.397 0.000 0.771 408 G HN 0.339 nan 8.290 nan 0.000 0.545 409 H N 0.776 119.949 119.070 0.172 0.000 2.319 409 H HA -0.066 4.490 4.556 0.001 0.000 0.299 409 H C 2.607 178.021 175.328 0.144 0.000 1.092 409 H CA 1.476 57.586 56.048 0.102 0.000 1.302 409 H CB -0.535 29.264 29.762 0.061 0.000 1.373 409 H HN 0.445 nan 8.280 nan 0.000 0.497 410 N N -0.100 118.804 118.700 0.341 0.000 2.104 410 N HA -0.159 4.582 4.740 0.001 0.000 0.190 410 N C 1.299 176.907 175.510 0.165 0.000 1.024 410 N CA 0.810 54.006 53.050 0.242 0.000 0.853 410 N CB -0.191 38.449 38.487 0.255 0.000 1.008 410 N HN 0.107 nan 8.380 nan 0.000 0.424 411 F N -0.341 119.653 119.950 0.074 0.000 2.748 411 F HA 0.128 4.656 4.527 0.000 0.000 0.299 411 F C 1.848 177.604 175.800 -0.074 0.000 1.154 411 F CA 0.732 58.721 58.000 -0.018 0.000 1.446 411 F CB 0.191 39.161 39.000 -0.050 0.000 1.112 411 F HN 0.126 nan 8.300 nan 0.000 0.584 412 G N -0.686 108.193 108.800 0.133 0.000 2.192 412 G HA2 -0.036 3.925 3.960 0.001 0.000 0.193 412 G HA3 -0.036 3.925 3.960 0.001 0.000 0.193 412 G C 0.252 175.195 174.900 0.072 0.000 0.999 412 G CA -0.329 44.808 45.100 0.062 0.000 0.659 412 G HN 0.538 nan 8.290 nan 0.000 0.503 413 A N 0.370 123.243 122.820 0.089 0.000 2.388 413 A HA 0.691 5.012 4.320 0.001 0.000 0.257 413 A C 0.485 178.131 177.584 0.103 0.000 1.095 413 A CA 0.132 52.212 52.037 0.072 0.000 0.791 413 A CB 0.432 19.469 19.000 0.062 0.000 1.029 413 A HN 0.462 nan 8.150 nan 0.000 0.489 414 E N 0.363 120.618 120.200 0.092 0.000 2.292 414 E HA 0.253 4.603 4.350 0.001 0.000 0.258 414 E C -0.698 175.976 176.600 0.124 0.000 1.115 414 E CA -0.630 55.825 56.400 0.092 0.000 0.929 414 E CB 0.476 30.210 29.700 0.057 0.000 1.161 414 E HN 0.817 nan 8.360 nan 0.000 0.453 415 H N 0.750 119.911 119.070 0.152 0.000 2.848 415 H HA 0.002 4.558 4.556 -0.000 0.000 0.341 415 H C -0.457 174.926 175.328 0.091 0.000 1.060 415 H CA -0.540 55.573 56.048 0.108 0.000 1.444 415 H CB 0.466 30.288 29.762 0.100 0.000 1.446 415 H HN 0.229 nan 8.280 nan 0.000 0.583 416 D N 5.290 125.846 120.400 0.260 0.000 2.450 416 D HA 0.025 4.665 4.640 0.001 0.000 0.247 416 D C -2.054 174.371 176.300 0.208 0.000 1.162 416 D CA -0.826 53.318 54.000 0.241 0.000 0.879 416 D CB 0.923 41.926 40.800 0.338 0.000 1.163 416 D HN 0.401 nan 8.370 nan 0.000 0.472 417 P HA 0.210 nan 4.420 nan 0.000 0.292 417 P C 0.116 177.526 177.300 0.182 0.000 1.283 417 P CA -0.519 62.666 63.100 0.143 0.000 0.835 417 P CB 1.442 33.205 31.700 0.106 0.000 1.017 418 D N 2.596 123.108 120.400 0.186 0.000 2.190 418 D HA -0.120 4.520 4.640 0.001 0.000 0.200 418 D C 2.069 178.439 176.300 0.116 0.000 0.992 418 D CA 1.707 55.816 54.000 0.181 0.000 0.854 418 D CB -0.651 40.240 40.800 0.152 0.000 0.936 418 D HN 0.632 nan 8.370 nan 0.000 0.462 419 G N -0.365 108.492 108.800 0.095 0.000 2.679 419 G HA2 -0.012 3.949 3.960 0.001 0.000 0.212 419 G HA3 -0.012 3.949 3.960 0.001 0.000 0.212 419 G C 0.588 175.529 174.900 0.069 0.000 1.137 419 G CA 0.008 45.151 45.100 0.071 0.000 0.787 419 G HN 0.227 nan 8.290 nan 0.000 0.534 420 L N 0.938 122.211 121.223 0.084 0.000 2.356 420 L HA 0.403 4.743 4.340 0.001 0.000 0.264 420 L C 1.573 178.494 176.870 0.086 0.000 1.029 420 L CA -0.782 54.103 54.840 0.076 0.000 0.897 420 L CB 1.600 43.703 42.059 0.074 0.000 1.256 420 L HN 0.072 nan 8.230 nan 0.000 0.444 421 A N 1.817 124.678 122.820 0.070 0.000 1.986 421 A HA -0.229 4.091 4.320 0.001 0.000 0.220 421 A C 2.131 179.766 177.584 0.085 0.000 1.171 421 A CA 2.021 54.098 52.037 0.067 0.000 0.640 421 A CB -0.229 18.798 19.000 0.046 0.000 0.811 421 A HN 0.845 nan 8.150 nan 0.000 0.451 422 E N -0.815 119.433 120.200 0.081 0.000 2.118 422 E HA -0.212 4.139 4.350 0.001 0.000 0.195 422 E C 1.459 178.141 176.600 0.137 0.000 0.992 422 E CA 1.630 58.084 56.400 0.092 0.000 0.804 422 E CB -0.225 29.506 29.700 0.052 0.000 0.741 422 E HN 0.646 nan 8.360 nan 0.000 0.458 423 c N -0.177 118.496 118.600 0.121 0.000 2.696 423 c HA 0.481 5.052 4.570 0.001 0.000 0.264 423 c C 0.979 175.241 174.090 0.287 0.000 1.288 423 c CA 0.114 56.526 56.329 0.138 0.000 1.717 423 c CB -0.058 42.505 42.510 0.090 0.000 1.893 423 c HN 0.398 nan 8.230 nan 0.000 0.577 424 A N 1.085 124.036 122.820 0.218 0.000 3.266 424 A HA 0.567 4.888 4.320 0.001 0.000 0.310 424 A C -2.944 174.647 177.584 0.011 0.000 1.066 424 A CA -0.623 51.492 52.037 0.130 0.000 0.839 424 A CB 0.072 19.190 19.000 0.198 0.000 1.192 424 A HN 0.192 nan 8.150 nan 0.000 0.496 425 P HA 0.198 nan 4.420 nan 0.000 0.272 425 P C -0.074 177.143 177.300 -0.138 0.000 1.230 425 P CA -0.305 62.760 63.100 -0.059 0.000 0.788 425 P CB 0.640 32.297 31.700 -0.071 0.000 0.949 426 N N 0.634 119.272 118.700 -0.103 0.000 2.399 426 N HA 0.092 4.833 4.740 0.001 0.000 0.250 426 N C 1.778 177.194 175.510 -0.156 0.000 1.272 426 N CA 0.126 53.103 53.050 -0.122 0.000 0.928 426 N CB -0.195 38.250 38.487 -0.071 0.000 1.158 426 N HN 0.496 nan 8.380 nan 0.000 0.463 427 E N 0.174 120.268 120.200 -0.176 0.000 2.209 427 E HA -0.205 4.146 4.350 0.001 0.000 0.196 427 E C 0.718 177.285 176.600 -0.054 0.000 0.993 427 E CA 1.845 58.123 56.400 -0.204 0.000 0.819 427 E CB -0.866 28.715 29.700 -0.198 0.000 0.745 427 E HN 0.791 nan 8.360 nan 0.000 0.477 428 D N -1.196 119.180 120.400 -0.039 0.000 2.328 428 D HA 0.030 4.670 4.640 0.001 0.000 0.221 428 D C 1.094 177.382 176.300 -0.020 0.000 1.072 428 D CA 0.149 54.142 54.000 -0.011 0.000 0.850 428 D CB 0.410 41.205 40.800 -0.009 0.000 0.922 428 D HN 0.508 nan 8.370 nan 0.000 0.516 429 Q N -0.288 119.487 119.800 -0.041 0.000 2.135 429 Q HA 0.388 4.729 4.340 0.001 0.000 0.231 429 Q C 0.573 176.531 176.000 -0.070 0.000 0.817 429 Q CA 0.004 55.782 55.803 -0.041 0.000 1.073 429 Q CB 1.305 30.024 28.738 -0.033 0.000 1.176 429 Q HN 0.371 nan 8.270 nan 0.000 0.478 430 G N -0.115 108.644 108.800 -0.068 0.000 2.184 430 G HA2 -0.161 3.800 3.960 0.001 0.000 0.206 430 G HA3 -0.161 3.800 3.960 0.001 0.000 0.206 430 G C 0.557 175.357 174.900 -0.167 0.000 0.995 430 G CA -0.211 44.832 45.100 -0.094 0.000 0.651 430 G HN 0.787 nan 8.290 nan 0.000 0.511 431 G N 0.061 108.724 108.800 -0.228 0.000 2.645 431 G HA2 0.022 3.983 3.960 0.001 0.000 0.246 431 G HA3 0.022 3.983 3.960 0.001 0.000 0.246 431 G C 0.010 174.661 174.900 -0.415 0.000 1.322 431 G CA 0.336 45.218 45.100 -0.362 0.000 0.898 431 G HN 0.941 nan 8.290 nan 0.000 0.573 432 K N -0.447 119.699 120.400 -0.424 0.000 2.126 432 K HA 0.512 4.832 4.320 0.001 0.000 0.257 432 K C 0.013 176.415 176.600 -0.330 0.000 1.007 432 K CA -0.220 55.827 56.287 -0.400 0.000 0.928 432 K CB 0.518 32.681 32.500 -0.562 0.000 1.013 432 K HN 0.444 nan 8.250 nan 0.000 0.473 433 Y N -0.620 119.650 120.300 -0.050 0.000 2.408 433 Y HA 0.031 4.581 4.550 0.000 0.000 0.324 433 Y C 1.756 177.661 175.900 0.008 0.000 1.302 433 Y CA -0.229 57.856 58.100 -0.025 0.000 1.384 433 Y CB 0.482 38.948 38.460 0.011 0.000 1.367 433 Y HN 0.302 nan 8.280 nan 0.000 0.525 434 V N 1.159 121.136 119.914 0.107 0.000 2.626 434 V HA -0.194 3.927 4.120 0.001 0.000 0.252 434 V C 1.410 177.615 176.094 0.186 0.000 1.067 434 V CA 1.604 63.917 62.300 0.020 0.000 1.081 434 V CB -0.338 31.333 31.823 -0.253 0.000 0.686 434 V HN 0.695 nan 8.190 nan 0.000 0.468 435 M N -0.672 119.038 119.600 0.184 0.000 2.633 435 M HA 0.153 4.634 4.480 0.001 0.000 0.226 435 M C 0.348 176.828 176.300 0.300 0.000 1.137 435 M CA -0.530 54.874 55.300 0.172 0.000 1.020 435 M CB -1.427 31.241 32.600 0.112 0.000 1.675 435 M HN 0.382 nan 8.290 nan 0.000 0.500 436 Y N 3.216 123.616 120.300 0.166 0.000 2.597 436 Y HA 0.064 4.615 4.550 0.002 0.000 0.336 436 Y C -1.278 174.603 175.900 -0.032 0.000 1.216 436 Y CA -1.174 56.973 58.100 0.078 0.000 1.463 436 Y CB 0.538 39.025 38.460 0.045 0.000 1.303 436 Y HN 0.085 nan 8.280 nan 0.000 0.576 437 P HA -0.082 nan 4.420 nan 0.000 0.223 437 P C -0.394 176.673 177.300 -0.388 0.000 1.151 437 P CA 1.309 63.959 63.100 -0.749 0.000 0.787 437 P CB 0.315 31.609 31.700 -0.677 0.000 0.788 438 I N 0.215 120.646 120.570 -0.231 0.000 2.359 438 I HA 0.305 4.475 4.170 0.001 0.000 0.294 438 I C 0.635 176.808 176.117 0.094 0.000 0.987 438 I CA -2.166 59.136 61.300 0.003 0.000 1.225 438 I CB 0.523 38.606 38.000 0.140 0.000 1.366 438 I HN -0.158 nan 8.210 nan 0.000 0.466 439 A N 6.690 129.526 122.820 0.027 0.000 2.553 439 A HA 0.226 4.547 4.320 0.001 0.000 0.258 439 A C 0.509 178.127 177.584 0.057 0.000 1.069 439 A CA -0.227 51.824 52.037 0.022 0.000 0.767 439 A CB -0.480 18.537 19.000 0.028 0.000 0.997 439 A HN 0.696 nan 8.150 nan 0.000 0.512 440 V N 3.039 122.988 119.914 0.057 0.000 2.485 440 V HA 0.248 4.369 4.120 0.001 0.000 0.287 440 V C 1.226 177.342 176.094 0.037 0.000 1.022 440 V CA 0.446 62.766 62.300 0.033 0.000 1.067 440 V CB 0.017 31.850 31.823 0.017 0.000 0.967 440 V HN 1.249 nan 8.190 nan 0.000 0.479 441 S N 2.894 118.619 115.700 0.043 0.000 2.447 441 S HA 0.186 4.656 4.470 0.001 0.000 0.233 441 S C 1.679 176.308 174.600 0.048 0.000 1.006 441 S CA 0.940 59.170 58.200 0.051 0.000 0.957 441 S CB -0.236 62.999 63.200 0.058 0.000 0.773 441 S HN 2.535 nan 8.310 nan 0.000 0.507 442 G N 1.864 110.696 108.800 0.053 0.000 2.184 442 G HA2 -0.223 3.738 3.960 0.001 0.000 0.206 442 G HA3 -0.223 3.738 3.960 0.001 0.000 0.206 442 G C 0.404 175.305 174.900 0.003 0.000 0.995 442 G CA 0.372 45.487 45.100 0.025 0.000 0.651 442 G HN 0.697 nan 8.290 nan 0.000 0.511 443 D N 0.079 120.478 120.400 -0.003 0.000 2.349 443 D HA 0.083 4.724 4.640 0.001 0.000 0.214 443 D C 0.356 176.513 176.300 -0.239 0.000 1.063 443 D CA 0.070 54.001 54.000 -0.114 0.000 0.847 443 D CB -0.195 40.514 40.800 -0.152 0.000 0.933 443 D HN 0.547 nan 8.370 nan 0.000 0.513 444 H N -0.160 118.864 119.070 -0.078 0.000 2.483 444 H HA 0.301 4.858 4.556 0.001 0.000 0.338 444 H C 1.495 176.752 175.328 -0.118 0.000 1.152 444 H CA 0.274 56.262 56.048 -0.100 0.000 1.264 444 H CB 1.542 31.230 29.762 -0.124 0.000 1.510 444 H HN 0.168 nan 8.280 nan 0.000 0.530 445 E N 2.131 122.324 120.200 -0.013 0.000 2.130 445 E HA -0.220 4.130 4.350 0.001 0.000 0.196 445 E C 1.279 177.812 176.600 -0.110 0.000 0.998 445 E CA 1.707 58.069 56.400 -0.063 0.000 0.806 445 E CB -0.384 29.279 29.700 -0.061 0.000 0.738 445 E HN 0.540 nan 8.360 nan 0.000 0.459 446 N N 0.177 118.755 118.700 -0.202 0.000 2.422 446 N HA -0.003 4.738 4.740 0.001 0.000 0.181 446 N C 1.440 176.787 175.510 -0.272 0.000 1.080 446 N CA 0.673 53.489 53.050 -0.390 0.000 0.893 446 N CB -0.165 37.754 38.487 -0.947 0.000 0.973 446 N HN 0.604 nan 8.380 nan 0.000 0.456 447 N N 0.876 119.481 118.700 -0.158 0.000 2.205 447 N HA -0.136 4.605 4.740 0.001 0.000 0.186 447 N C 1.349 176.809 175.510 -0.084 0.000 1.015 447 N CA 1.270 54.263 53.050 -0.096 0.000 0.862 447 N CB 0.008 38.474 38.487 -0.035 0.000 0.986 447 N HN 0.310 nan 8.380 nan 0.000 0.429 448 K N 0.779 121.125 120.400 -0.089 0.000 2.570 448 K HA 0.325 4.645 4.320 0.001 0.000 0.210 448 K C -0.015 176.495 176.600 -0.151 0.000 1.048 448 K CA 0.162 56.383 56.287 -0.110 0.000 1.167 448 K CB -0.173 32.284 32.500 -0.072 0.000 0.892 448 K HN 0.117 nan 8.250 nan 0.000 0.480 449 M N -0.640 118.886 119.600 -0.124 0.000 2.619 449 M HA 0.619 5.099 4.480 0.001 0.000 0.297 449 M C -1.230 175.018 176.300 -0.087 0.000 1.229 449 M CA -1.053 54.208 55.300 -0.065 0.000 0.860 449 M CB 2.116 34.802 32.600 0.143 0.000 1.741 449 M HN 0.137 nan 8.290 nan 0.000 0.462 450 F N 0.876 120.815 119.950 -0.018 0.000 2.396 450 F HA 0.355 4.882 4.527 0.000 0.000 0.343 450 F C 1.075 176.693 175.800 -0.305 0.000 1.104 450 F CA -0.294 57.656 58.000 -0.084 0.000 1.161 450 F CB 1.149 40.065 39.000 -0.140 0.000 1.146 450 F HN 0.576 nan 8.300 nan 0.000 0.522 451 S N 2.509 118.018 115.700 -0.318 0.000 2.596 451 S HA 0.028 4.499 4.470 0.001 0.000 0.260 451 S C 0.984 175.372 174.600 -0.355 0.000 1.336 451 S CA -0.714 56.950 58.200 -0.893 0.000 0.993 451 S CB 0.785 63.689 63.200 -0.494 0.000 0.923 451 S HN 0.663 nan 8.310 nan 0.000 0.567 452 Q N 0.156 119.761 119.800 -0.326 0.000 2.170 452 Q HA -0.091 4.250 4.340 0.001 0.000 0.203 452 Q C 2.463 178.446 176.000 -0.029 0.000 0.976 452 Q CA 1.390 57.121 55.803 -0.120 0.000 0.858 452 Q CB -1.099 27.589 28.738 -0.084 0.000 0.907 452 Q HN 0.840 nan 8.270 nan 0.000 0.433 453 c N 0.294 118.879 118.600 -0.026 0.000 2.432 453 c HA -0.104 4.466 4.570 0.001 0.000 0.277 453 c C 3.015 177.146 174.090 0.068 0.000 1.249 453 c CA 1.025 57.376 56.329 0.036 0.000 1.725 453 c CB -0.982 41.559 42.510 0.053 0.000 2.028 453 c HN 0.493 nan 8.230 nan 0.000 0.477 454 S N 0.380 116.130 115.700 0.084 0.000 2.370 454 S HA -0.188 4.282 4.470 0.001 0.000 0.226 454 S C 1.845 176.524 174.600 0.133 0.000 1.033 454 S CA 1.425 59.702 58.200 0.128 0.000 1.011 454 S CB -0.254 63.109 63.200 0.271 0.000 0.852 454 S HN 0.640 nan 8.310 nan 0.000 0.457 455 K N 0.814 121.304 120.400 0.150 0.000 2.026 455 K HA -0.162 4.159 4.320 0.001 0.000 0.208 455 K C 2.459 179.224 176.600 0.276 0.000 1.048 455 K CA 1.455 57.905 56.287 0.271 0.000 0.929 455 K CB -0.208 32.364 32.500 0.120 0.000 0.713 455 K HN 0.209 nan 8.250 nan 0.000 0.439 456 Q N 0.993 120.900 119.800 0.179 0.000 2.084 456 Q HA -0.132 4.208 4.340 0.001 0.000 0.202 456 Q C 1.896 177.992 176.000 0.159 0.000 0.978 456 Q CA 2.160 58.078 55.803 0.192 0.000 0.844 456 Q CB -0.125 28.686 28.738 0.122 0.000 0.898 456 Q HN 0.120 nan 8.270 nan 0.000 0.426 457 S N -0.062 115.702 115.700 0.106 0.000 2.356 457 S HA -0.103 4.368 4.470 0.001 0.000 0.223 457 S C 1.861 176.481 174.600 0.034 0.000 1.032 457 S CA 1.436 59.672 58.200 0.060 0.000 1.005 457 S CB -0.330 62.902 63.200 0.054 0.000 0.867 457 S HN 0.428 nan 8.310 nan 0.000 0.449 458 I N 0.083 120.671 120.570 0.030 0.000 2.286 458 I HA -0.158 4.012 4.170 0.001 0.000 0.245 458 I C 2.284 178.361 176.117 -0.067 0.000 1.104 458 I CA 1.093 62.330 61.300 -0.105 0.000 1.397 458 I CB -0.375 37.415 38.000 -0.350 0.000 1.072 458 I HN 0.248 nan 8.210 nan 0.000 0.417 459 Y N 2.539 122.815 120.300 -0.039 0.000 2.151 459 Y HA -0.388 4.163 4.550 0.001 0.000 0.284 459 Y C 2.640 178.516 175.900 -0.040 0.000 1.166 459 Y CA 2.185 60.307 58.100 0.037 0.000 1.163 459 Y CB -0.909 37.642 38.460 0.153 0.000 0.974 459 Y HN 0.131 nan 8.280 nan 0.000 0.511 460 K N -0.554 119.780 120.400 -0.109 0.000 2.057 460 K HA -0.139 4.182 4.320 0.001 0.000 0.207 460 K C 2.102 178.589 176.600 -0.188 0.000 1.049 460 K CA 2.035 58.199 56.287 -0.205 0.000 0.931 460 K CB -1.658 30.769 32.500 -0.122 0.000 0.714 460 K HN 0.507 nan 8.250 nan 0.000 0.440 461 T N 0.824 115.284 114.554 -0.156 0.000 2.622 461 T HA -0.070 4.281 4.350 0.001 0.000 0.266 461 T C 2.007 176.543 174.700 -0.274 0.000 1.047 461 T CA 1.418 63.400 62.100 -0.197 0.000 1.159 461 T CB -0.280 68.478 68.868 -0.184 0.000 0.863 461 T HN 0.393 nan 8.240 nan 0.000 0.422 462 I N 1.263 121.656 120.570 -0.296 0.000 2.163 462 I HA -0.221 3.950 4.170 0.001 0.000 0.243 462 I C 3.203 179.035 176.117 -0.476 0.000 1.085 462 I CA 2.005 63.023 61.300 -0.469 0.000 1.347 462 I CB -0.473 37.160 38.000 -0.611 0.000 1.044 462 I HN 0.428 nan 8.210 nan 0.000 0.408 463 E N 0.424 120.505 120.200 -0.199 0.000 2.047 463 E HA -0.210 4.140 4.350 0.001 0.000 0.191 463 E C 2.255 178.753 176.600 -0.171 0.000 0.987 463 E CA 1.622 57.986 56.400 -0.061 0.000 0.799 463 E CB -1.331 28.421 29.700 0.087 0.000 0.752 463 E HN 0.680 nan 8.360 nan 0.000 0.449 464 S N 1.680 117.264 115.700 -0.193 0.000 2.369 464 S HA -0.311 4.159 4.470 0.001 0.000 0.225 464 S C 2.214 176.657 174.600 -0.262 0.000 1.043 464 S CA 2.253 60.337 58.200 -0.193 0.000 1.074 464 S CB -0.353 62.739 63.200 -0.179 0.000 0.962 464 S HN 0.341 nan 8.310 nan 0.000 0.433 465 K N 1.001 121.173 120.400 -0.380 0.000 2.148 465 K HA 0.111 4.431 4.320 0.001 0.000 0.204 465 K C 2.497 178.661 176.600 -0.727 0.000 1.050 465 K CA 1.124 57.125 56.287 -0.477 0.000 0.942 465 K CB -0.758 31.432 32.500 -0.517 0.000 0.724 465 K HN 0.492 nan 8.250 nan 0.000 0.446 466 A N 1.865 124.088 122.820 -0.995 0.000 1.883 466 A HA -0.202 4.118 4.320 0.001 0.000 0.217 466 A C 2.192 179.602 177.584 -0.291 0.000 1.186 466 A CA 1.354 52.780 52.037 -1.019 0.000 0.624 466 A CB -0.341 18.354 19.000 -0.509 0.000 0.822 466 A HN 0.220 nan 8.150 nan 0.000 0.444 467 Q N -0.591 119.096 119.800 -0.188 0.000 2.124 467 Q HA -0.202 4.138 4.340 0.001 0.000 0.202 467 Q C 1.970 177.930 176.000 -0.067 0.000 0.977 467 Q CA 1.773 57.533 55.803 -0.072 0.000 0.850 467 Q CB -0.378 28.327 28.738 -0.055 0.000 0.901 467 Q HN 0.916 nan 8.270 nan 0.000 0.429 468 E N -0.428 119.702 120.200 -0.118 0.000 2.047 468 E HA -0.143 4.208 4.350 0.001 0.000 0.191 468 E C 1.409 177.992 176.600 -0.029 0.000 0.987 468 E CA 1.647 58.000 56.400 -0.079 0.000 0.799 468 E CB 0.224 29.861 29.700 -0.105 0.000 0.752 468 E HN 0.468 nan 8.360 nan 0.000 0.449 469 c N -1.142 117.464 118.600 0.009 0.000 4.095 469 c HA 0.477 5.047 4.570 0.001 0.000 0.327 469 c C -0.064 174.198 174.090 0.287 0.000 1.811 469 c CA -1.054 55.341 56.329 0.110 0.000 1.785 469 c CB -0.992 41.563 42.510 0.076 0.000 3.120 469 c HN 0.026 nan 8.230 nan 0.000 0.621 470 F N 3.075 123.015 119.950 -0.018 0.000 2.380 470 F HA 0.627 5.154 4.527 0.000 0.000 0.325 470 F C 0.767 176.587 175.800 0.033 0.000 1.136 470 F CA 0.010 58.021 58.000 0.019 0.000 1.171 470 F CB 0.598 39.640 39.000 0.070 0.000 1.230 470 F HN 0.346 nan 8.300 nan 0.000 0.554 471 Q N -0.351 119.559 119.800 0.184 0.000 2.633 471 Q HA 0.308 4.648 4.340 0.001 0.000 0.292 471 Q C -1.028 175.025 176.000 0.090 0.000 1.089 471 Q CA -1.143 54.723 55.803 0.105 0.000 0.811 471 Q CB 2.119 30.888 28.738 0.051 0.000 1.472 471 Q HN 0.557 nan 8.270 nan 0.000 0.464 472 E N 1.372 121.609 120.200 0.061 0.000 2.344 472 E HA 0.035 4.386 4.350 0.001 0.000 0.270 472 E C -0.576 176.041 176.600 0.027 0.000 1.021 472 E CA -0.200 56.227 56.400 0.045 0.000 0.887 472 E CB 0.763 30.484 29.700 0.034 0.000 0.997 472 E HN 0.302 nan 8.360 nan 0.000 0.429 473 R N 2.962 123.475 120.500 0.022 0.000 2.502 473 R HA 0.009 4.349 4.340 0.001 0.000 0.292 473 R C -0.436 175.870 176.300 0.009 0.000 0.998 473 R CA 0.051 56.157 56.100 0.011 0.000 1.056 473 R CB 0.475 30.780 30.300 0.008 0.000 0.939 473 R HN 0.446 nan 8.270 nan 0.000 0.411 474 S N 0.000 115.704 115.700 0.006 0.000 2.498 474 S HA 0.000 4.471 4.470 0.001 0.000 0.327 474 S CA 0.000 58.204 58.200 0.006 0.000 1.107 474 S CB 0.000 63.203 63.200 0.005 0.000 0.593 474 S HN 0.000 nan 8.310 nan 0.000 0.517