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 3le9_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 LGLAYGGXXX 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 0.000 177.329 177.300 0.048 0.000 1.155 218 P CA 0.000 63.160 63.100 0.100 0.000 0.800 218 P CB 0.000 31.586 31.700 -0.190 0.000 0.726 219 D N 3.235 123.685 120.400 0.084 0.000 2.339 219 D HA 0.199 4.839 4.640 0.001 0.000 0.241 219 D C -1.278 175.018 176.300 -0.006 0.000 1.183 219 D CA -2.076 51.957 54.000 0.055 0.000 0.859 219 D CB 1.275 42.132 40.800 0.094 0.000 1.067 219 D HN 0.049 nan 8.370 nan 0.000 0.484 220 P HA -0.130 nan 4.420 nan 0.000 0.226 220 P C 1.288 178.584 177.300 -0.007 0.000 1.153 220 P CA 0.803 63.877 63.100 -0.044 0.000 0.777 220 P CB -0.087 31.593 31.700 -0.034 0.000 0.794 221 M N -1.122 118.490 119.600 0.021 0.000 2.556 221 M HA 0.125 4.605 4.480 0.001 0.000 0.245 221 M C 1.178 177.519 176.300 0.069 0.000 1.128 221 M CA 1.345 56.667 55.300 0.036 0.000 1.069 221 M CB -0.753 31.866 32.600 0.032 0.000 1.469 221 M HN -0.152 nan 8.290 nan 0.000 0.494 222 K N 1.406 121.867 120.400 0.101 0.000 3.207 222 K HA 0.242 4.562 4.320 0.001 0.000 0.166 222 K C -0.513 176.279 176.600 0.320 0.000 1.079 222 K CA -0.011 56.391 56.287 0.192 0.000 0.818 222 K CB 0.095 32.686 32.500 0.152 0.000 0.967 222 K HN 0.676 nan 8.250 nan 0.000 0.594 223 N N -0.879 117.967 118.700 0.244 0.000 2.143 223 N HA 0.017 4.758 4.740 0.001 0.000 0.222 223 N C -0.496 175.170 175.510 0.260 0.000 1.264 223 N CA -0.176 53.009 53.050 0.224 0.000 0.897 223 N CB 0.848 39.184 38.487 -0.251 0.000 1.092 223 N HN -0.145 nan 8.380 nan 0.000 0.516 224 T N 0.567 115.191 114.554 0.117 0.000 2.848 224 T HA 0.307 4.658 4.350 0.001 0.000 0.285 224 T C -1.034 173.433 174.700 -0.387 0.000 0.995 224 T CA -0.602 61.434 62.100 -0.105 0.000 0.970 224 T CB 1.752 70.597 68.868 -0.038 0.000 0.976 224 T HN 0.248 nan 8.240 nan 0.000 0.441 225 c N 5.731 123.961 118.600 -0.616 0.000 2.256 225 c HA 0.427 4.997 4.570 0.001 0.000 0.333 225 c C 0.226 174.177 174.090 -0.233 0.000 1.183 225 c CA -0.938 55.011 56.329 -0.634 0.000 1.692 225 c CB -1.297 40.791 42.510 -0.704 0.000 2.274 225 c HN 0.631 nan 8.230 nan 0.000 0.509 226 K N 6.018 126.338 120.400 -0.134 0.000 2.298 226 K HA 0.445 4.766 4.320 0.001 0.000 0.280 226 K C -0.388 176.195 176.600 -0.028 0.000 1.032 226 K CA 0.129 56.382 56.287 -0.057 0.000 0.958 226 K CB 0.908 33.392 32.500 -0.027 0.000 0.978 226 K HN 0.720 nan 8.250 nan 0.000 0.472 227 L N 2.939 124.163 121.223 0.002 0.000 2.334 227 L HA 0.435 4.775 4.340 0.001 0.000 0.276 227 L C -0.218 176.692 176.870 0.067 0.000 1.014 227 L CA -1.397 53.469 54.840 0.045 0.000 0.815 227 L CB 1.113 43.213 42.059 0.069 0.000 1.268 227 L HN 0.286 nan 8.230 nan 0.000 0.428 228 L N 3.432 124.711 121.223 0.093 0.000 2.257 228 L HA 0.512 4.853 4.340 0.001 0.000 0.290 228 L C -0.632 176.346 176.870 0.181 0.000 1.044 228 L CA -0.038 54.869 54.840 0.111 0.000 0.810 228 L CB 1.407 43.522 42.059 0.093 0.000 1.193 228 L HN 0.300 nan 8.230 nan 0.000 0.425 229 V N 6.142 126.162 119.914 0.177 0.000 2.435 229 V HA 0.538 4.658 4.120 0.001 0.000 0.290 229 V C -0.368 175.855 176.094 0.215 0.000 1.030 229 V CA -0.556 61.889 62.300 0.241 0.000 0.881 229 V CB 1.884 33.816 31.823 0.182 0.000 0.983 229 V HN 0.563 nan 8.190 nan 0.000 0.445 230 V N 4.173 124.239 119.914 0.255 0.000 2.448 230 V HA 0.736 4.856 4.120 0.001 0.000 0.295 230 V C 0.245 176.431 176.094 0.154 0.000 1.025 230 V CA -0.671 61.762 62.300 0.222 0.000 0.859 230 V CB 1.718 33.741 31.823 0.333 0.000 0.988 230 V HN 0.938 nan 8.190 nan 0.000 0.431 231 A N 3.756 126.650 122.820 0.122 0.000 2.249 231 A HA 0.687 5.008 4.320 0.001 0.000 0.314 231 A C -0.039 177.677 177.584 0.220 0.000 1.290 231 A CA -0.630 51.458 52.037 0.085 0.000 0.893 231 A CB 0.297 19.370 19.000 0.121 0.000 1.165 231 A HN 0.927 nan 8.150 nan 0.000 0.530 232 D N 1.610 122.159 120.400 0.248 0.000 2.414 232 D HA -0.035 4.606 4.640 0.001 0.000 0.251 232 D C 1.386 177.836 176.300 0.250 0.000 1.252 232 D CA 0.147 54.298 54.000 0.252 0.000 0.999 232 D CB 0.081 41.016 40.800 0.226 0.000 1.093 232 D HN 0.693 nan 8.370 nan 0.000 0.515 233 H N 0.114 119.299 119.070 0.191 0.000 2.422 233 H HA -0.097 4.459 4.556 0.001 0.000 0.298 233 H C 1.427 176.892 175.328 0.228 0.000 1.098 233 H CA 1.246 57.405 56.048 0.184 0.000 1.315 233 H CB -0.121 29.707 29.762 0.109 0.000 1.382 233 H HN 0.379 nan 8.280 nan 0.000 0.523 234 R N -0.280 120.043 120.500 -0.295 0.000 2.066 234 R HA -0.067 4.274 4.340 0.001 0.000 0.232 234 R C 2.408 178.828 176.300 0.200 0.000 1.131 234 R CA 1.458 57.562 56.100 0.006 0.000 0.955 234 R CB -0.514 29.802 30.300 0.027 0.000 0.851 234 R HN 0.252 nan 8.270 nan 0.000 0.432 235 F N 0.535 120.551 119.950 0.110 0.000 2.102 235 F HA -0.265 4.262 4.527 0.000 0.000 0.298 235 F C 2.277 178.099 175.800 0.036 0.000 1.105 235 F CA 1.395 59.453 58.000 0.097 0.000 1.239 235 F CB -0.351 38.734 39.000 0.141 0.000 0.991 235 F HN -0.030 nan 8.300 nan 0.000 0.474 236 Y N 1.126 121.519 120.300 0.155 0.000 2.128 236 Y HA -0.270 4.280 4.550 0.000 0.000 0.284 236 Y C 2.792 178.612 175.900 -0.134 0.000 1.154 236 Y CA 2.390 60.521 58.100 0.051 0.000 1.149 236 Y CB -0.654 37.865 38.460 0.099 0.000 0.976 236 Y HN 0.066 nan 8.280 nan 0.000 0.505 237 R N -1.364 119.030 120.500 -0.177 0.000 2.057 237 R HA -0.177 4.163 4.340 0.001 0.000 0.229 237 R C 1.841 177.762 176.300 -0.632 0.000 1.136 237 R CA 2.059 57.882 56.100 -0.462 0.000 0.952 237 R CB -0.651 29.335 30.300 -0.523 0.000 0.848 237 R HN 0.417 nan 8.270 nan 0.000 0.430 238 Y N -0.904 119.124 120.300 -0.453 0.000 2.490 238 Y HA 0.095 4.646 4.550 0.002 0.000 0.285 238 Y C 2.064 177.453 175.900 -0.851 0.000 1.117 238 Y CA 0.429 58.091 58.100 -0.731 0.000 1.262 238 Y CB 0.312 38.056 38.460 -1.194 0.000 1.043 238 Y HN 0.052 nan 8.280 nan 0.000 0.553 239 M N -1.801 117.328 119.600 -0.784 0.000 2.730 239 M HA 0.279 4.759 4.480 0.001 0.000 0.258 239 M C 2.017 177.940 176.300 -0.627 0.000 1.279 239 M CA 0.928 55.688 55.300 -0.900 0.000 1.183 239 M CB -0.940 30.606 32.600 -1.756 0.000 1.291 239 M HN 0.222 nan 8.290 nan 0.000 0.518 240 G N 0.009 108.483 108.800 -0.543 0.000 3.042 240 G HA2 0.190 4.150 3.960 0.001 0.000 0.212 240 G HA3 0.190 4.150 3.960 0.001 0.000 0.212 240 G C 0.963 175.632 174.900 -0.386 0.000 1.166 240 G CA 0.633 45.524 45.100 -0.348 0.000 0.767 240 G HN 0.609 nan 8.290 nan 0.000 0.546 241 R N -0.260 120.000 120.500 -0.401 0.000 3.516 241 R HA -0.031 4.309 4.340 0.001 0.000 0.271 241 R C 1.821 177.884 176.300 -0.394 0.000 1.098 241 R CA 1.690 57.587 56.100 -0.338 0.000 0.732 241 R CB -2.682 27.486 30.300 -0.220 0.000 1.152 241 R HN 2.207 nan 8.270 nan 0.000 0.455 242 G N -1.823 106.591 108.800 -0.642 0.000 2.198 242 G HA2 -0.247 3.713 3.960 0.001 0.000 0.260 242 G HA3 -0.247 3.713 3.960 0.001 0.000 0.260 242 G C -0.097 174.367 174.900 -0.726 0.000 1.025 242 G CA 0.706 45.313 45.100 -0.822 0.000 0.769 242 G HN 1.214 nan 8.290 nan 0.000 0.507 243 E N -0.962 118.851 120.200 -0.645 0.000 2.234 243 E HA 0.380 4.731 4.350 0.001 0.000 0.266 243 E C 0.838 177.442 176.600 0.007 0.000 0.877 243 E CA -0.651 55.631 56.400 -0.197 0.000 0.758 243 E CB 1.688 31.321 29.700 -0.112 0.000 1.170 243 E HN 0.236 nan 8.360 nan 0.000 0.415 244 E N 1.719 122.070 120.200 0.252 0.000 2.077 244 E HA -0.201 4.149 4.350 0.001 0.000 0.193 244 E C 1.682 178.374 176.600 0.155 0.000 0.989 244 E CA 1.812 58.384 56.400 0.287 0.000 0.800 244 E CB 0.200 30.026 29.700 0.210 0.000 0.746 244 E HN 0.550 nan 8.360 nan 0.000 0.452 245 S N -0.254 115.502 115.700 0.093 0.000 2.356 245 S HA -0.158 4.313 4.470 0.001 0.000 0.223 245 S C 2.128 176.767 174.600 0.066 0.000 1.032 245 S CA 1.730 59.970 58.200 0.067 0.000 1.005 245 S CB -0.842 62.384 63.200 0.042 0.000 0.867 245 S HN 0.186 nan 8.310 nan 0.000 0.449 246 T N 2.130 116.708 114.554 0.039 0.000 2.746 246 T HA -0.077 4.274 4.350 0.001 0.000 0.267 246 T C 2.015 176.770 174.700 0.092 0.000 1.039 246 T CA 1.899 64.019 62.100 0.033 0.000 1.142 246 T CB -1.046 67.799 68.868 -0.039 0.000 0.866 246 T HN 0.582 nan 8.240 nan 0.000 0.444 247 T N 2.292 116.914 114.554 0.113 0.000 2.643 247 T HA -0.151 4.199 4.350 0.001 0.000 0.264 247 T C 2.561 177.419 174.700 0.264 0.000 1.045 247 T CA 2.040 64.289 62.100 0.248 0.000 1.155 247 T CB -0.874 68.199 68.868 0.342 0.000 0.863 247 T HN 0.705 nan 8.240 nan 0.000 0.420 248 T N 1.317 115.978 114.554 0.177 0.000 2.746 248 T HA -0.141 4.210 4.350 0.001 0.000 0.267 248 T C 1.902 176.662 174.700 0.100 0.000 1.039 248 T CA 1.420 63.591 62.100 0.118 0.000 1.142 248 T CB -0.632 68.289 68.868 0.089 0.000 0.866 248 T HN 0.372 nan 8.240 nan 0.000 0.444 249 N N 0.189 118.950 118.700 0.102 0.000 2.120 249 N HA -0.197 4.543 4.740 0.001 0.000 0.188 249 N C 1.879 177.439 175.510 0.083 0.000 1.024 249 N CA 1.510 54.603 53.050 0.072 0.000 0.852 249 N CB -0.414 38.109 38.487 0.060 0.000 1.003 249 N HN 0.559 nan 8.380 nan 0.000 0.424 250 Y N 1.718 122.041 120.300 0.039 0.000 2.097 250 Y HA -0.162 4.388 4.550 0.001 0.000 0.282 250 Y C 2.379 178.278 175.900 -0.001 0.000 1.152 250 Y CA 1.658 59.789 58.100 0.053 0.000 1.136 250 Y CB -0.462 38.078 38.460 0.133 0.000 0.975 250 Y HN 0.046 nan 8.280 nan 0.000 0.498 251 L N -0.650 120.678 121.223 0.175 0.000 2.056 251 L HA -0.209 4.132 4.340 0.001 0.000 0.207 251 L C 2.441 179.239 176.870 -0.120 0.000 1.078 251 L CA 1.342 56.121 54.840 -0.102 0.000 0.749 251 L CB -0.581 41.330 42.059 -0.247 0.000 0.901 251 L HN 0.255 nan 8.230 nan 0.000 0.433 252 I N -0.235 120.304 120.570 -0.052 0.000 2.163 252 I HA -0.288 3.882 4.170 0.001 0.000 0.243 252 I C 2.550 178.632 176.117 -0.058 0.000 1.085 252 I CA 1.464 62.740 61.300 -0.040 0.000 1.347 252 I CB -0.253 37.740 38.000 -0.011 0.000 1.044 252 I HN 0.297 nan 8.210 nan 0.000 0.408 253 E N 0.473 120.622 120.200 -0.085 0.000 2.107 253 E HA -0.208 4.143 4.350 0.001 0.000 0.191 253 E C 2.249 178.774 176.600 -0.125 0.000 0.982 253 E CA 0.963 57.303 56.400 -0.101 0.000 0.809 253 E CB -0.124 29.503 29.700 -0.121 0.000 0.756 253 E HN 0.470 nan 8.360 nan 0.000 0.459 254 L N 1.219 122.327 121.223 -0.192 0.000 1.994 254 L HA -0.195 4.146 4.340 0.001 0.000 0.208 254 L C 2.264 179.108 176.870 -0.044 0.000 1.071 254 L CA 1.128 55.880 54.840 -0.146 0.000 0.745 254 L CB -0.123 41.830 42.059 -0.176 0.000 0.892 254 L HN 0.083 nan 8.230 nan 0.000 0.431 255 I N 0.299 120.843 120.570 -0.044 0.000 2.226 255 I HA -0.303 3.867 4.170 0.001 0.000 0.245 255 I C 2.234 178.350 176.117 -0.001 0.000 1.100 255 I CA 1.820 63.116 61.300 -0.006 0.000 1.374 255 I CB -1.444 36.550 38.000 -0.010 0.000 1.057 255 I HN 0.466 nan 8.210 nan 0.000 0.413 256 D N 0.914 121.306 120.400 -0.013 0.000 2.117 256 D HA -0.193 4.448 4.640 0.001 0.000 0.197 256 D C 2.352 178.660 176.300 0.013 0.000 0.987 256 D CA 1.402 55.401 54.000 -0.002 0.000 0.829 256 D CB 0.084 40.876 40.800 -0.013 0.000 0.961 256 D HN 0.206 nan 8.370 nan 0.000 0.460 257 R N -0.290 120.212 120.500 0.004 0.000 2.092 257 R HA -0.037 4.303 4.340 0.001 0.000 0.231 257 R C 2.420 178.755 176.300 0.058 0.000 1.119 257 R CA 0.928 57.038 56.100 0.018 0.000 0.970 257 R CB -0.275 30.023 30.300 -0.004 0.000 0.864 257 R HN 0.171 nan 8.270 nan 0.000 0.440 258 V N 1.506 121.467 119.914 0.078 0.000 2.358 258 V HA -0.240 3.880 4.120 0.001 0.000 0.246 258 V C 1.911 178.143 176.094 0.230 0.000 1.047 258 V CA 2.113 64.508 62.300 0.158 0.000 1.035 258 V CB -0.517 31.390 31.823 0.141 0.000 0.658 258 V HN 0.293 nan 8.190 nan 0.000 0.452 259 D N 0.289 120.763 120.400 0.124 0.000 2.123 259 D HA -0.222 4.419 4.640 0.001 0.000 0.196 259 D C 1.759 178.154 176.300 0.159 0.000 0.992 259 D CA 1.517 55.591 54.000 0.123 0.000 0.833 259 D CB -0.167 40.662 40.800 0.049 0.000 0.954 259 D HN 0.405 nan 8.370 nan 0.000 0.455 260 D N -0.225 120.238 120.400 0.105 0.000 2.133 260 D HA -0.156 4.485 4.640 0.001 0.000 0.195 260 D C 2.253 178.603 176.300 0.084 0.000 0.997 260 D CA 0.745 54.789 54.000 0.074 0.000 0.840 260 D CB -0.273 40.550 40.800 0.040 0.000 0.947 260 D HN 0.408 nan 8.370 nan 0.000 0.452 261 I N -0.221 120.419 120.570 0.115 0.000 2.179 261 I HA -0.295 3.875 4.170 0.001 0.000 0.242 261 I C 2.204 178.369 176.117 0.081 0.000 1.088 261 I CA 1.010 62.350 61.300 0.066 0.000 1.357 261 I CB -0.302 37.720 38.000 0.037 0.000 1.051 261 I HN -0.017 nan 8.210 nan 0.000 0.409 262 Y N 0.521 120.907 120.300 0.144 0.000 2.114 262 Y HA -0.202 4.348 4.550 0.000 0.000 0.284 262 Y C 2.822 178.809 175.900 0.144 0.000 1.143 262 Y CA 1.509 59.732 58.100 0.206 0.000 1.135 262 Y CB -0.490 38.051 38.460 0.135 0.000 0.980 262 Y HN -0.030 nan 8.280 nan 0.000 0.499 263 R N 0.319 120.974 120.500 0.257 0.000 2.127 263 R HA -0.157 4.183 4.340 0.001 0.000 0.238 263 R C 1.255 177.582 176.300 0.045 0.000 1.134 263 R CA 1.489 57.681 56.100 0.152 0.000 0.975 263 R CB -0.145 30.215 30.300 0.100 0.000 0.865 263 R HN 0.358 nan 8.270 nan 0.000 0.447 264 N N -0.190 118.509 118.700 -0.001 0.000 2.398 264 N HA -0.026 4.715 4.740 0.001 0.000 0.188 264 N C -0.331 175.078 175.510 -0.167 0.000 1.122 264 N CA 0.483 53.494 53.050 -0.064 0.000 0.866 264 N CB 0.532 38.993 38.487 -0.042 0.000 0.970 264 N HN 0.051 nan 8.380 nan 0.000 0.462 265 T N 1.058 115.428 114.554 -0.306 0.000 2.794 265 T HA 0.377 4.727 4.350 0.001 0.000 0.296 265 T C 0.236 174.486 174.700 -0.750 0.000 0.949 265 T CA -0.455 61.255 62.100 -0.650 0.000 1.101 265 T CB 1.401 69.567 68.868 -1.169 0.000 0.905 265 T HN 0.070 nan 8.240 nan 0.000 0.516 266 A N 3.360 125.871 122.820 -0.515 0.000 2.478 266 A HA 0.354 4.675 4.320 0.001 0.000 0.327 266 A C 0.679 178.076 177.584 -0.312 0.000 1.431 266 A CA -0.837 51.020 52.037 -0.300 0.000 1.014 266 A CB -0.273 18.640 19.000 -0.146 0.000 1.143 266 A HN 1.116 nan 8.150 nan 0.000 0.532 267 W N 1.099 122.451 121.300 0.086 0.000 2.392 267 W HA -0.130 4.530 4.660 0.001 0.000 0.279 267 W C 1.253 177.607 176.519 -0.276 0.000 1.225 267 W CA 1.191 58.551 57.345 0.025 0.000 1.233 267 W CB 0.187 29.813 29.460 0.278 0.000 1.122 267 W HN 0.820 nan 8.180 nan 0.000 0.561 268 D N -1.745 118.512 120.400 -0.237 0.000 2.433 268 D HA -0.036 4.604 4.640 0.001 0.000 0.211 268 D C 0.390 176.566 176.300 -0.207 0.000 1.114 268 D CA 0.209 53.908 54.000 -0.500 0.000 0.837 268 D CB -0.924 39.433 40.800 -0.738 0.000 0.984 268 D HN 0.072 nan 8.370 nan 0.000 0.505 269 N N -0.335 118.290 118.700 -0.125 0.000 2.800 269 N HA -0.168 4.572 4.740 0.001 0.000 0.250 269 N C 0.272 175.749 175.510 -0.054 0.000 1.078 269 N CA 1.009 54.008 53.050 -0.086 0.000 0.804 269 N CB -1.271 37.172 38.487 -0.074 0.000 1.135 269 N HN 0.548 nan 8.380 nan 0.000 0.565 270 A N -0.005 122.795 122.820 -0.033 0.000 3.141 270 A HA 0.781 5.101 4.320 0.001 0.000 0.187 270 A C 1.330 178.939 177.584 0.041 0.000 1.089 270 A CA 0.554 52.594 52.037 0.005 0.000 1.284 270 A CB -0.440 18.567 19.000 0.012 0.000 1.762 270 A HN 0.173 nan 8.150 nan 0.000 0.626 271 G N -1.058 107.797 108.800 0.092 0.000 3.337 271 G HA2 0.359 4.319 3.960 0.001 0.000 0.246 271 G HA3 0.359 4.319 3.960 0.001 0.000 0.246 271 G C -0.313 174.709 174.900 0.204 0.000 1.131 271 G CA 0.048 45.216 45.100 0.113 0.000 0.773 271 G HN 0.266 nan 8.290 nan 0.000 0.544 272 F N 2.898 122.908 119.950 0.100 0.000 2.541 272 F HA 0.425 4.952 4.527 0.001 0.000 0.351 272 F C 0.804 176.799 175.800 0.326 0.000 1.209 272 F CA -0.928 57.227 58.000 0.259 0.000 1.277 272 F CB -0.120 39.043 39.000 0.273 0.000 1.632 272 F HN 0.108 nan 8.300 nan 0.000 0.619 273 K N 0.457 120.933 120.400 0.126 0.000 2.430 273 K HA 0.818 5.138 4.320 0.001 0.000 0.268 273 K C 0.387 176.972 176.600 -0.025 0.000 1.043 273 K CA -0.681 55.654 56.287 0.079 0.000 0.899 273 K CB 1.455 33.938 32.500 -0.029 0.000 1.472 273 K HN 0.241 nan 8.250 nan 0.000 0.451 274 G N -0.558 108.243 108.800 0.001 0.000 2.157 274 G HA2 -0.235 3.726 3.960 0.001 0.000 0.239 274 G HA3 -0.235 3.726 3.960 0.001 0.000 0.239 274 G C -0.900 173.937 174.900 -0.106 0.000 0.982 274 G CA 0.115 45.165 45.100 -0.083 0.000 0.650 274 G HN 0.457 nan 8.290 nan 0.000 0.527 275 Y N 0.917 121.348 120.300 0.219 0.000 2.336 275 Y HA 0.524 5.075 4.550 0.001 0.000 0.335 275 Y C 1.172 177.255 175.900 0.304 0.000 1.046 275 Y CA 0.755 59.041 58.100 0.310 0.000 1.198 275 Y CB 1.619 40.363 38.460 0.473 0.000 1.182 275 Y HN 0.371 nan 8.280 nan 0.000 0.502 276 G N 2.638 111.614 108.800 0.293 0.000 2.911 276 G HA2 0.698 4.658 3.960 0.001 0.000 0.299 276 G HA3 0.698 4.658 3.960 0.001 0.000 0.299 276 G C -1.487 173.418 174.900 0.009 0.000 1.283 276 G CA -0.980 44.215 45.100 0.159 0.000 0.805 276 G HN 0.652 nan 8.290 nan 0.000 0.548 277 I N -2.919 117.621 120.570 -0.050 0.000 2.730 277 I HA 0.819 4.989 4.170 0.001 0.000 0.298 277 I C -1.141 174.946 176.117 -0.050 0.000 1.089 277 I CA -0.945 60.302 61.300 -0.088 0.000 1.041 277 I CB 2.472 40.383 38.000 -0.148 0.000 1.235 277 I HN 0.440 nan 8.210 nan 0.000 0.423 278 Q N 4.118 123.890 119.800 -0.047 0.000 2.377 278 Q HA 0.573 4.913 4.340 0.001 0.000 0.279 278 Q C -1.396 174.597 176.000 -0.012 0.000 1.049 278 Q CA -0.850 54.939 55.803 -0.023 0.000 0.825 278 Q CB 3.484 32.211 28.738 -0.019 0.000 1.401 278 Q HN 0.647 nan 8.270 nan 0.000 0.404 279 I N 1.755 122.325 120.570 0.001 0.000 2.471 279 I HA 0.001 4.171 4.170 0.001 0.000 0.286 279 I C 1.315 177.441 176.117 0.014 0.000 1.079 279 I CA 0.444 61.753 61.300 0.015 0.000 1.398 279 I CB 0.797 38.807 38.000 0.017 0.000 1.403 279 I HN 0.817 nan 8.210 nan 0.000 0.530 280 E N 5.145 125.357 120.200 0.020 0.000 2.127 280 E HA 0.013 4.363 4.350 0.001 0.000 0.191 280 E C 0.438 177.053 176.600 0.026 0.000 0.964 280 E CA 0.408 56.819 56.400 0.017 0.000 0.832 280 E CB 0.626 30.334 29.700 0.014 0.000 0.790 280 E HN 0.693 nan 8.360 nan 0.000 0.465 281 Q N 0.360 120.183 119.800 0.038 0.000 2.340 281 Q HA 0.380 4.720 4.340 0.001 0.000 0.276 281 Q C -1.733 174.304 176.000 0.062 0.000 1.048 281 Q CA -0.563 55.267 55.803 0.046 0.000 0.832 281 Q CB 1.779 30.544 28.738 0.046 0.000 1.373 281 Q HN 0.132 nan 8.270 nan 0.000 0.409 282 I N 3.319 123.924 120.570 0.059 0.000 2.354 282 I HA 0.438 4.608 4.170 0.001 0.000 0.286 282 I C -0.233 175.932 176.117 0.079 0.000 1.007 282 I CA -0.618 60.724 61.300 0.069 0.000 1.167 282 I CB 1.470 39.502 38.000 0.053 0.000 1.320 282 I HN 0.458 nan 8.210 nan 0.000 0.458 283 R N 6.862 127.425 120.500 0.106 0.000 2.265 283 R HA 0.611 4.952 4.340 0.001 0.000 0.314 283 R C -1.208 175.157 176.300 0.109 0.000 1.053 283 R CA -0.370 55.797 56.100 0.111 0.000 0.931 283 R CB 0.748 31.140 30.300 0.153 0.000 1.024 283 R HN 0.572 nan 8.270 nan 0.000 0.457 284 I N 6.322 126.933 120.570 0.068 0.000 2.382 284 I HA 0.213 4.383 4.170 0.001 0.000 0.285 284 I C -0.570 175.517 176.117 -0.050 0.000 1.007 284 I CA -0.342 60.976 61.300 0.031 0.000 1.142 284 I CB 1.675 39.686 38.000 0.018 0.000 1.289 284 I HN 0.435 nan 8.210 nan 0.000 0.453 285 L N 7.325 128.543 121.223 -0.008 0.000 2.288 285 L HA 0.381 4.721 4.340 0.001 0.000 0.283 285 L C 1.229 178.007 176.870 -0.153 0.000 1.072 285 L CA -0.400 54.422 54.840 -0.029 0.000 0.862 285 L CB 0.400 42.512 42.059 0.089 0.000 1.245 285 L HN 0.632 nan 8.230 nan 0.000 0.432 286 K N 0.949 121.135 120.400 -0.355 0.000 2.217 286 K HA -0.016 4.304 4.320 0.001 0.000 0.202 286 K C 0.736 177.268 176.600 -0.114 0.000 1.051 286 K CA 0.669 56.596 56.287 -0.601 0.000 0.952 286 K CB 0.151 32.294 32.500 -0.595 0.000 0.736 286 K HN 0.681 nan 8.250 nan 0.000 0.453 287 S N 0.138 115.801 115.700 -0.062 0.000 2.627 287 S HA 0.484 4.955 4.470 0.001 0.000 0.283 287 S C -3.036 171.469 174.600 -0.158 0.000 1.127 287 S CA -1.984 56.184 58.200 -0.053 0.000 0.863 287 S CB 2.112 65.272 63.200 -0.068 0.000 1.121 287 S HN -0.252 nan 8.310 nan 0.000 0.479 288 P HA 0.269 nan 4.420 nan 0.000 0.269 288 P C -0.963 176.179 177.300 -0.264 0.000 1.215 288 P CA -0.177 62.575 63.100 -0.579 0.000 0.780 288 P CB 0.245 31.559 31.700 -0.645 0.000 0.898 289 Q N 1.993 121.660 119.800 -0.222 0.000 2.296 289 Q HA 0.074 4.415 4.340 0.001 0.000 0.263 289 Q C -0.416 175.482 176.000 -0.171 0.000 1.026 289 Q CA 0.379 56.023 55.803 -0.264 0.000 0.912 289 Q CB -0.088 28.320 28.738 -0.551 0.000 1.198 289 Q HN 0.309 nan 8.270 nan 0.000 0.407 290 E N 2.271 122.388 120.200 -0.138 0.000 2.384 290 E HA 0.263 4.613 4.350 0.001 0.000 0.266 290 E C -0.583 175.981 176.600 -0.059 0.000 1.012 290 E CA -0.246 56.106 56.400 -0.080 0.000 0.901 290 E CB 0.758 30.420 29.700 -0.063 0.000 0.967 290 E HN 0.546 nan 8.360 nan 0.000 0.435 291 V N -0.052 119.849 119.914 -0.022 0.000 2.914 291 V HA 0.477 4.597 4.120 0.001 0.000 0.314 291 V C -0.312 175.787 176.094 0.008 0.000 1.084 291 V CA -1.266 61.038 62.300 0.007 0.000 0.963 291 V CB 1.762 33.609 31.823 0.040 0.000 1.025 291 V HN 0.482 nan 8.190 nan 0.000 0.432 292 K N 2.351 122.760 120.400 0.015 0.000 2.168 292 K HA 0.438 4.758 4.320 0.001 0.000 0.258 292 K C -2.540 174.067 176.600 0.013 0.000 1.010 292 K CA -1.443 54.852 56.287 0.012 0.000 0.929 292 K CB 0.394 32.904 32.500 0.016 0.000 0.998 292 K HN 0.555 nan 8.250 nan 0.000 0.479 293 P HA -0.051 nan 4.420 nan 0.000 0.262 293 P C 0.433 177.739 177.300 0.010 0.000 1.182 293 P CA 0.858 63.964 63.100 0.010 0.000 0.761 293 P CB 0.480 32.185 31.700 0.009 0.000 0.795 294 G N 1.679 110.486 108.800 0.011 0.000 2.205 294 G HA2 -0.275 3.686 3.960 0.001 0.000 0.261 294 G HA3 -0.275 3.686 3.960 0.001 0.000 0.261 294 G C 0.170 175.062 174.900 -0.012 0.000 0.980 294 G CA 0.149 45.253 45.100 0.007 0.000 0.632 294 G HN 0.662 nan 8.290 nan 0.000 0.533 295 E N 0.988 121.185 120.200 -0.005 0.000 2.266 295 E HA 0.577 4.927 4.350 0.001 0.000 0.277 295 E C 0.378 176.975 176.600 -0.004 0.000 1.018 295 E CA -0.685 55.712 56.400 -0.006 0.000 0.840 295 E CB 0.497 30.212 29.700 0.026 0.000 1.082 295 E HN 0.521 nan 8.360 nan 0.000 0.395 296 K N 3.066 123.453 120.400 -0.021 0.000 2.340 296 K HA 0.459 4.779 4.320 0.001 0.000 0.244 296 K C -0.991 175.735 176.600 0.211 0.000 0.973 296 K CA -0.953 55.354 56.287 0.033 0.000 0.828 296 K CB 1.983 34.368 32.500 -0.191 0.000 1.226 296 K HN 0.506 nan 8.250 nan 0.000 0.437 297 H N 1.302 120.509 119.070 0.228 0.000 3.038 297 H HA 0.041 4.598 4.556 0.001 0.000 0.362 297 H C -0.293 175.233 175.328 0.330 0.000 1.167 297 H CA -0.695 55.493 56.048 0.234 0.000 1.197 297 H CB 1.268 31.090 29.762 0.100 0.000 1.840 297 H HN 0.824 nan 8.280 nan 0.000 0.540 298 Y N 3.087 123.407 120.300 0.032 0.000 2.333 298 Y HA -0.104 4.446 4.550 0.000 0.000 0.290 298 Y C 1.198 177.259 175.900 0.267 0.000 1.144 298 Y CA 1.604 59.690 58.100 -0.024 0.000 1.228 298 Y CB -0.303 38.078 38.460 -0.131 0.000 0.985 298 Y HN 0.364 nan 8.280 nan 0.000 0.542 299 N N 1.064 119.749 118.700 -0.024 0.000 2.268 299 N HA 0.067 4.808 4.740 0.001 0.000 0.204 299 N C 0.267 175.935 175.510 0.262 0.000 1.124 299 N CA -0.050 53.053 53.050 0.089 0.000 0.838 299 N CB -0.265 38.115 38.487 -0.177 0.000 0.994 299 N HN 0.586 nan 8.380 nan 0.000 0.489 300 M N -1.695 118.108 119.600 0.339 0.000 2.207 300 M HA 0.323 4.804 4.480 0.001 0.000 0.311 300 M C 1.188 177.663 176.300 0.292 0.000 1.127 300 M CA 0.064 55.502 55.300 0.230 0.000 1.181 300 M CB 0.851 33.599 32.600 0.247 0.000 1.409 300 M HN -0.076 nan 8.290 nan 0.000 0.461 301 A N 1.667 124.554 122.820 0.112 0.000 1.877 301 A HA 0.098 4.419 4.320 0.001 0.000 0.216 301 A C 1.447 179.171 177.584 0.233 0.000 1.186 301 A CA 2.064 54.185 52.037 0.139 0.000 0.620 301 A CB -1.065 17.951 19.000 0.028 0.000 0.822 301 A HN 0.917 nan 8.150 nan 0.000 0.443 302 K N 0.409 120.905 120.400 0.160 0.000 2.185 302 K HA 0.576 4.896 4.320 0.001 0.000 0.271 302 K C 0.151 176.793 176.600 0.070 0.000 1.013 302 K CA 0.061 56.408 56.287 0.100 0.000 0.943 302 K CB 0.204 32.725 32.500 0.035 0.000 0.998 302 K HN 0.360 nan 8.250 nan 0.000 0.468 303 S N -0.193 115.495 115.700 -0.020 0.000 2.603 303 S HA 0.524 4.995 4.470 0.001 0.000 0.268 303 S C -0.781 173.508 174.600 -0.518 0.000 1.317 303 S CA -0.247 57.812 58.200 -0.234 0.000 1.012 303 S CB 0.168 63.339 63.200 -0.048 0.000 0.926 303 S HN 0.606 nan 8.310 nan 0.000 0.539 304 Y N 2.516 122.095 120.300 -1.202 0.000 2.457 304 Y HA 0.421 4.974 4.550 0.004 0.000 0.343 304 Y C -2.235 173.371 175.900 -0.489 0.000 0.994 304 Y CA -2.071 55.453 58.100 -0.959 0.000 1.031 304 Y CB 2.146 39.697 38.460 -1.515 0.000 1.246 304 Y HN 0.402 nan 8.280 nan 0.000 0.449 305 P HA -0.005 nan 4.420 nan 0.000 0.245 305 P C -0.499 176.436 177.300 -0.607 0.000 1.206 305 P CA 0.731 63.089 63.100 -1.238 0.000 0.781 305 P CB 0.418 31.570 31.700 -0.913 0.000 0.994 306 N N 1.441 119.926 118.700 -0.358 0.000 2.621 306 N HA 0.024 4.765 4.740 0.001 0.000 0.237 306 N C 1.019 176.435 175.510 -0.157 0.000 0.997 306 N CA -0.271 52.654 53.050 -0.208 0.000 0.918 306 N CB 0.795 39.201 38.487 -0.135 0.000 1.122 306 N HN 0.064 nan 8.380 nan 0.000 0.510 307 E N 1.657 121.777 120.200 -0.134 0.000 2.333 307 E HA -0.144 4.207 4.350 0.001 0.000 0.198 307 E C -0.017 176.557 176.600 -0.043 0.000 1.007 307 E CA 0.997 57.349 56.400 -0.080 0.000 0.845 307 E CB 0.172 29.841 29.700 -0.052 0.000 0.766 307 E HN 0.397 nan 8.360 nan 0.000 0.507 308 E N 1.027 121.199 120.200 -0.047 0.000 2.435 308 E HA 0.087 4.438 4.350 0.001 0.000 0.195 308 E C 0.094 176.680 176.600 -0.022 0.000 1.029 308 E CA 0.436 56.819 56.400 -0.027 0.000 0.865 308 E CB 0.221 29.904 29.700 -0.029 0.000 0.833 308 E HN 0.304 nan 8.360 nan 0.000 0.510 309 K N 0.788 121.170 120.400 -0.030 0.000 2.098 309 K HA 0.069 4.389 4.320 0.001 0.000 0.261 309 K C 0.522 177.116 176.600 -0.010 0.000 0.987 309 K CA -0.280 55.994 56.287 -0.021 0.000 0.916 309 K CB 1.215 33.702 32.500 -0.022 0.000 1.039 309 K HN -0.215 nan 8.250 nan 0.000 0.455 310 D N 0.980 121.367 120.400 -0.022 0.000 2.178 310 D HA -0.100 4.540 4.640 0.001 0.000 0.201 310 D C -0.192 176.098 176.300 -0.017 0.000 0.980 310 D CA 1.092 55.073 54.000 -0.032 0.000 0.842 310 D CB 0.350 41.096 40.800 -0.089 0.000 0.948 310 D HN 0.550 nan 8.370 nan 0.000 0.472 311 A N -1.353 121.465 122.820 -0.004 0.000 2.423 311 A HA 0.532 4.852 4.320 0.001 0.000 0.304 311 A C -1.106 176.627 177.584 0.248 0.000 1.104 311 A CA -0.795 51.281 52.037 0.065 0.000 0.757 311 A CB 0.459 19.373 19.000 -0.143 0.000 1.313 311 A HN 0.190 nan 8.150 nan 0.000 0.423 312 W N 0.283 121.680 121.300 0.161 0.000 2.034 312 W HA 0.344 5.004 4.660 0.001 0.000 0.357 312 W C 0.563 177.226 176.519 0.241 0.000 1.326 312 W CA 1.077 58.554 57.345 0.219 0.000 1.318 312 W CB 0.393 30.024 29.460 0.285 0.000 1.193 312 W HN 0.784 nan 8.180 nan 0.000 0.620 313 D N 0.491 121.146 120.400 0.424 0.000 2.383 313 D HA 0.015 4.655 4.640 0.001 0.000 0.252 313 D C 0.899 177.339 176.300 0.234 0.000 1.166 313 D CA -0.052 54.098 54.000 0.251 0.000 0.879 313 D CB 1.376 42.270 40.800 0.157 0.000 1.164 313 D HN 0.196 nan 8.370 nan 0.000 0.462 314 V N 4.630 124.530 119.914 -0.024 0.000 2.332 314 V HA -0.265 3.855 4.120 0.001 0.000 0.248 314 V C 1.942 177.907 176.094 -0.215 0.000 1.055 314 V CA 1.928 63.995 62.300 -0.388 0.000 1.038 314 V CB -0.354 30.924 31.823 -0.909 0.000 0.651 314 V HN 0.653 nan 8.190 nan 0.000 0.450 315 K N -0.914 119.423 120.400 -0.105 0.000 2.057 315 K HA -0.133 4.188 4.320 0.001 0.000 0.207 315 K C 2.155 178.771 176.600 0.026 0.000 1.049 315 K CA 1.943 58.192 56.287 -0.063 0.000 0.931 315 K CB -0.272 32.211 32.500 -0.028 0.000 0.714 315 K HN 0.442 nan 8.250 nan 0.000 0.440 316 M N 0.350 120.037 119.600 0.145 0.000 2.175 316 M HA -0.138 4.342 4.480 0.001 0.000 0.264 316 M C 2.176 178.631 176.300 0.258 0.000 1.063 316 M CA 1.009 56.483 55.300 0.290 0.000 1.119 316 M CB -0.207 32.686 32.600 0.488 0.000 1.377 316 M HN 0.115 nan 8.290 nan 0.000 0.415 317 L N 0.547 121.844 121.223 0.123 0.000 2.056 317 L HA -0.129 4.211 4.340 0.001 0.000 0.207 317 L C 2.142 178.860 176.870 -0.253 0.000 1.078 317 L CA 1.550 56.169 54.840 -0.369 0.000 0.749 317 L CB -0.737 41.094 42.059 -0.380 0.000 0.901 317 L HN 0.197 nan 8.230 nan 0.000 0.433 318 L N -0.194 120.925 121.223 -0.174 0.000 2.046 318 L HA -0.204 4.136 4.340 0.001 0.000 0.208 318 L C 2.481 179.364 176.870 0.022 0.000 1.077 318 L CA 2.145 56.894 54.840 -0.153 0.000 0.747 318 L CB -0.754 41.109 42.059 -0.326 0.000 0.896 318 L HN 0.541 nan 8.230 nan 0.000 0.432 319 E N -1.141 119.102 120.200 0.072 0.000 2.051 319 E HA -0.319 4.032 4.350 0.001 0.000 0.192 319 E C 2.201 178.865 176.600 0.106 0.000 0.991 319 E CA 1.341 57.825 56.400 0.139 0.000 0.799 319 E CB -0.145 29.623 29.700 0.115 0.000 0.748 319 E HN 0.574 nan 8.360 nan 0.000 0.449 320 Q N -0.115 119.721 119.800 0.060 0.000 2.050 320 Q HA -0.189 4.151 4.340 0.001 0.000 0.202 320 Q C 1.843 177.890 176.000 0.079 0.000 0.980 320 Q CA 1.910 57.751 55.803 0.063 0.000 0.840 320 Q CB -0.584 28.154 28.738 -0.001 0.000 0.898 320 Q HN 0.435 nan 8.270 nan 0.000 0.424 321 F N 0.254 120.069 119.950 -0.225 0.000 2.095 321 F HA -0.192 4.335 4.527 0.000 0.000 0.298 321 F C 2.084 177.725 175.800 -0.264 0.000 1.104 321 F CA 1.959 59.665 58.000 -0.490 0.000 1.232 321 F CB -0.715 37.917 39.000 -0.613 0.000 0.987 321 F HN 0.042 nan 8.300 nan 0.000 0.475 322 S N 0.380 115.967 115.700 -0.190 0.000 2.382 322 S HA -0.213 4.257 4.470 0.001 0.000 0.228 322 S C 1.849 176.368 174.600 -0.134 0.000 1.027 322 S CA 1.408 59.494 58.200 -0.189 0.000 0.991 322 S CB -0.989 62.250 63.200 0.064 0.000 0.823 322 S HN 0.549 nan 8.310 nan 0.000 0.469 323 F N 2.847 122.708 119.950 -0.149 0.000 2.084 323 F HA -0.145 4.384 4.527 0.002 0.000 0.296 323 F C 1.911 177.644 175.800 -0.112 0.000 1.111 323 F CA 1.629 59.562 58.000 -0.111 0.000 1.224 323 F CB -0.325 38.636 39.000 -0.065 0.000 0.991 323 F HN 0.074 nan 8.300 nan 0.000 0.471 324 D N 0.268 120.702 120.400 0.057 0.000 2.218 324 D HA -0.137 4.503 4.640 0.001 0.000 0.204 324 D C 1.862 178.099 176.300 -0.105 0.000 0.976 324 D CA 1.229 55.226 54.000 -0.004 0.000 0.853 324 D CB -0.151 40.683 40.800 0.056 0.000 0.939 324 D HN 0.347 nan 8.370 nan 0.000 0.481 325 I N 0.230 120.630 120.570 -0.283 0.000 3.928 325 I HA 0.125 4.296 4.170 0.001 0.000 0.335 325 I C 1.866 177.859 176.117 -0.207 0.000 1.325 325 I CA -0.081 61.039 61.300 -0.300 0.000 1.107 325 I CB 0.056 37.626 38.000 -0.716 0.000 1.014 325 I HN -0.186 nan 8.210 nan 0.000 0.400 326 A N 0.414 123.129 122.820 -0.175 0.000 1.903 326 A HA -0.310 4.011 4.320 0.001 0.000 0.219 326 A C 2.225 179.867 177.584 0.097 0.000 1.191 326 A CA 2.325 54.359 52.037 -0.006 0.000 0.638 326 A CB -0.582 18.327 19.000 -0.152 0.000 0.823 326 A HN 0.507 nan 8.150 nan 0.000 0.451 327 E N -0.035 120.162 120.200 -0.005 0.000 2.051 327 E HA -0.202 4.149 4.350 0.001 0.000 0.192 327 E C 1.804 178.377 176.600 -0.044 0.000 0.991 327 E CA 1.956 58.352 56.400 -0.007 0.000 0.799 327 E CB -0.275 29.412 29.700 -0.021 0.000 0.748 327 E HN 0.669 nan 8.360 nan 0.000 0.449 328 E N 0.042 120.214 120.200 -0.047 0.000 2.072 328 E HA -0.042 4.309 4.350 0.001 0.000 0.191 328 E C 1.947 178.500 176.600 -0.078 0.000 0.985 328 E CA 1.239 57.609 56.400 -0.050 0.000 0.801 328 E CB -0.377 29.307 29.700 -0.026 0.000 0.750 328 E HN 0.394 nan 8.360 nan 0.000 0.452 329 A N 1.003 123.769 122.820 -0.091 0.000 1.972 329 A HA -0.191 4.130 4.320 0.001 0.000 0.219 329 A C 2.244 179.699 177.584 -0.216 0.000 1.169 329 A CA 1.725 53.704 52.037 -0.097 0.000 0.635 329 A CB -0.807 18.170 19.000 -0.039 0.000 0.810 329 A HN 0.326 nan 8.150 nan 0.000 0.446 330 S N -0.272 115.195 115.700 -0.388 0.000 2.469 330 S HA -0.103 4.368 4.470 0.001 0.000 0.238 330 S C 1.377 175.783 174.600 -0.324 0.000 0.998 330 S CA 1.430 59.235 58.200 -0.658 0.000 0.957 330 S CB -0.265 62.501 63.200 -0.724 0.000 0.764 330 S HN 0.647 nan 8.310 nan 0.000 0.514 331 K N 0.853 121.140 120.400 -0.189 0.000 2.358 331 K HA 0.303 4.623 4.320 0.001 0.000 0.200 331 K C 0.057 176.612 176.600 -0.075 0.000 1.030 331 K CA 0.105 56.325 56.287 -0.113 0.000 1.097 331 K CB 1.152 33.605 32.500 -0.077 0.000 0.862 331 K HN 0.477 nan 8.250 nan 0.000 0.534 332 V N -3.531 116.337 119.914 -0.076 0.000 3.001 332 V HA 0.240 4.360 4.120 0.001 0.000 0.314 332 V C 1.198 177.273 176.094 -0.033 0.000 1.099 332 V CA -1.299 60.978 62.300 -0.038 0.000 0.989 332 V CB 1.313 33.127 31.823 -0.016 0.000 1.040 332 V HN 0.155 nan 8.190 nan 0.000 0.434 333 c N 2.318 120.909 118.600 -0.015 0.000 2.432 333 c HA 0.264 4.835 4.570 0.001 0.000 0.277 333 c C 0.683 174.767 174.090 -0.011 0.000 1.249 333 c CA 0.991 57.316 56.329 -0.008 0.000 1.725 333 c CB -1.315 41.171 42.510 -0.040 0.000 2.028 333 c HN 0.721 nan 8.230 nan 0.000 0.477 334 L N -0.295 120.930 121.223 0.004 0.000 2.465 334 L HA 0.638 4.978 4.340 0.001 0.000 0.257 334 L C -0.588 176.337 176.870 0.091 0.000 0.988 334 L CA -0.354 54.517 54.840 0.052 0.000 0.827 334 L CB 1.829 43.929 42.059 0.068 0.000 1.397 334 L HN 0.180 nan 8.230 nan 0.000 0.410 335 A N 0.510 123.411 122.820 0.135 0.000 2.342 335 A HA 0.749 5.070 4.320 0.001 0.000 0.323 335 A C -1.596 176.180 177.584 0.321 0.000 1.125 335 A CA -0.311 51.845 52.037 0.199 0.000 0.785 335 A CB 0.997 20.055 19.000 0.097 0.000 1.221 335 A HN 0.800 nan 8.150 nan 0.000 0.463 336 H N 1.137 120.332 119.070 0.209 0.000 2.782 336 H HA 0.541 5.098 4.556 0.001 0.000 0.347 336 H C -1.319 173.915 175.328 -0.156 0.000 1.038 336 H CA -0.473 55.586 56.048 0.018 0.000 1.255 336 H CB 1.351 31.098 29.762 -0.024 0.000 1.623 336 H HN 0.655 nan 8.280 nan 0.000 0.525 337 L N 5.413 126.105 121.223 -0.885 0.000 2.292 337 L HA 0.425 4.765 4.340 0.001 0.000 0.284 337 L C -1.595 174.869 176.870 -0.677 0.000 1.065 337 L CA 0.067 54.345 54.840 -0.937 0.000 0.806 337 L CB -0.100 40.956 42.059 -1.671 0.000 1.175 337 L HN 0.530 nan 8.230 nan 0.000 0.431 338 F N 3.922 123.699 119.950 -0.289 0.000 2.426 338 F HA 0.593 5.121 4.527 0.002 0.000 0.348 338 F C 0.594 176.314 175.800 -0.134 0.000 1.124 338 F CA -0.211 57.632 58.000 -0.261 0.000 1.008 338 F CB 1.959 40.581 39.000 -0.630 0.000 1.139 338 F HN 0.557 nan 8.300 nan 0.000 0.452 339 T N 2.162 116.843 114.554 0.211 0.000 2.831 339 T HA 0.474 4.824 4.350 0.001 0.000 0.287 339 T C -2.014 172.926 174.700 0.400 0.000 1.070 339 T CA -0.462 61.799 62.100 0.268 0.000 1.010 339 T CB 1.112 70.028 68.868 0.079 0.000 1.264 339 T HN 0.430 nan 8.240 nan 0.000 0.532 340 Y N 2.454 122.817 120.300 0.105 0.000 2.563 340 Y HA 0.432 4.984 4.550 0.002 0.000 0.351 340 Y C -0.790 175.031 175.900 -0.131 0.000 1.087 340 Y CA -0.476 57.626 58.100 0.003 0.000 1.272 340 Y CB 0.347 38.829 38.460 0.038 0.000 1.095 340 Y HN 0.669 nan 8.280 nan 0.000 0.620 341 Q N 1.573 121.118 119.800 -0.425 0.000 2.353 341 Q HA 0.324 4.665 4.340 0.001 0.000 0.275 341 Q C -1.873 173.686 176.000 -0.735 0.000 1.029 341 Q CA -1.073 54.424 55.803 -0.510 0.000 0.848 341 Q CB 2.175 30.681 28.738 -0.387 0.000 1.390 341 Q HN 0.291 nan 8.270 nan 0.000 0.401 342 D N 2.605 122.686 120.400 -0.530 0.000 2.483 342 D HA 0.251 4.892 4.640 0.001 0.000 0.220 342 D C -0.922 175.183 176.300 -0.326 0.000 1.173 342 D CA -0.243 53.499 54.000 -0.429 0.000 0.964 342 D CB -0.159 40.455 40.800 -0.310 0.000 1.046 342 D HN 0.275 nan 8.370 nan 0.000 0.517 343 F N 1.148 121.017 119.950 -0.135 0.000 2.553 343 F HA 0.068 4.595 4.527 -0.001 0.000 0.356 343 F C 1.542 177.257 175.800 -0.142 0.000 1.142 343 F CA -0.282 57.660 58.000 -0.096 0.000 1.322 343 F CB 0.223 39.177 39.000 -0.077 0.000 1.126 343 F HN 0.176 nan 8.300 nan 0.000 0.599 344 D N 1.614 122.085 120.400 0.118 0.000 2.449 344 D HA 0.132 4.773 4.640 0.001 0.000 0.236 344 D C 0.319 176.608 176.300 -0.018 0.000 1.149 344 D CA 0.792 54.800 54.000 0.013 0.000 0.878 344 D CB 0.252 41.071 40.800 0.031 0.000 1.198 344 D HN 0.531 nan 8.370 nan 0.000 0.446 345 M N 1.751 121.319 119.600 -0.052 0.000 2.461 345 M HA -0.255 4.225 4.480 0.001 0.000 0.203 345 M C 0.967 177.252 176.300 -0.026 0.000 0.428 345 M CA 0.686 55.978 55.300 -0.012 0.000 0.509 345 M CB -1.768 30.843 32.600 0.020 0.000 1.851 345 M HN 0.770 nan 8.290 nan 0.000 0.834 346 G N -1.067 107.602 108.800 -0.218 0.000 2.155 346 G HA2 -0.264 3.697 3.960 0.001 0.000 0.257 346 G HA3 -0.264 3.697 3.960 0.001 0.000 0.257 346 G C 0.074 174.956 174.900 -0.030 0.000 0.983 346 G CA 0.535 45.532 45.100 -0.172 0.000 0.676 346 G HN 0.538 nan 8.290 nan 0.000 0.528 347 T N 0.402 114.951 114.554 -0.008 0.000 2.888 347 T HA 0.414 4.765 4.350 0.001 0.000 0.301 347 T C 1.706 176.481 174.700 0.125 0.000 1.001 347 T CA 0.584 62.700 62.100 0.027 0.000 1.147 347 T CB 1.069 69.921 68.868 -0.028 0.000 0.931 347 T HN 0.240 nan 8.240 nan 0.000 0.541 348 L N 2.370 123.649 121.223 0.093 0.000 2.537 348 L HA 0.459 4.799 4.340 0.001 0.000 0.224 348 L C 1.310 178.274 176.870 0.157 0.000 1.065 348 L CA 0.118 55.049 54.840 0.151 0.000 0.860 348 L CB 0.268 42.386 42.059 0.097 0.000 1.086 348 L HN 0.790 nan 8.230 nan 0.000 0.482 349 G N -0.777 108.042 108.800 0.032 0.000 2.550 349 G HA2 0.580 4.540 3.960 0.001 0.000 0.293 349 G HA3 0.580 4.540 3.960 0.001 0.000 0.293 349 G C -2.444 172.394 174.900 -0.104 0.000 1.402 349 G CA -0.341 44.740 45.100 -0.032 0.000 0.784 349 G HN -0.204 nan 8.290 nan 0.000 0.482 350 L N -0.734 120.404 121.223 -0.141 0.000 2.582 350 L HA 0.916 5.257 4.340 0.001 0.000 0.257 350 L C -0.679 176.074 176.870 -0.195 0.000 0.974 350 L CA 0.061 54.796 54.840 -0.175 0.000 0.851 350 L CB 1.999 43.870 42.059 -0.314 0.000 1.424 350 L HN 1.821 nan 8.230 nan 0.000 0.412 351 A N 1.731 124.424 122.820 -0.211 0.000 2.612 351 A HA 0.743 5.063 4.320 0.001 0.000 0.293 351 A C -2.086 175.321 177.584 -0.296 0.000 1.075 351 A CA -0.467 51.441 52.037 -0.217 0.000 0.680 351 A CB 0.917 19.960 19.000 0.071 0.000 1.279 351 A HN 0.488 nan 8.150 nan 0.000 0.411 352 Y N 0.616 120.900 120.300 -0.027 0.000 2.307 352 Y HA 0.593 5.143 4.550 0.000 0.000 0.324 352 Y C 1.184 177.073 175.900 -0.018 0.000 1.238 352 Y CA 0.430 58.496 58.100 -0.056 0.000 1.280 352 Y CB 1.260 39.689 38.460 -0.052 0.000 1.248 352 Y HN 1.839 nan 8.280 nan 0.000 0.508 353 G N -0.009 108.876 108.800 0.142 0.000 2.650 353 G HA2 0.457 4.417 3.960 0.001 0.000 0.686 353 G HA3 0.457 4.417 3.960 0.001 0.000 0.686 353 G C -0.154 174.785 174.900 0.065 0.000 1.205 353 G CA -0.297 44.855 45.100 0.087 0.000 0.781 353 G HN 1.624 nan 8.290 nan 0.000 0.648 362 G N -2.154 106.632 108.800 -0.024 0.000 2.352 362 G HA2 0.658 4.618 3.960 0.001 0.000 0.324 362 G HA3 0.658 4.618 3.960 0.001 0.000 0.324 362 G C 0.776 175.706 174.900 0.049 0.000 1.249 362 G CA 1.611 46.716 45.100 0.008 0.000 1.053 362 G HN 3.179 nan 8.290 nan 0.000 0.492 363 G N -2.374 106.482 108.800 0.093 0.000 2.472 363 G HA2 0.411 4.371 3.960 0.001 0.000 0.205 363 G HA3 0.411 4.371 3.960 0.001 0.000 0.205 363 G C 0.803 175.706 174.900 0.005 0.000 1.270 363 G CA 1.265 46.404 45.100 0.064 0.000 0.974 363 G HN 2.535 nan 8.290 nan 0.000 0.542 364 V N -1.946 117.917 119.914 -0.085 0.000 2.752 364 V HA 0.329 4.449 4.120 0.001 0.000 0.306 364 V C 1.252 177.316 176.094 -0.050 0.000 1.099 364 V CA 0.085 62.313 62.300 -0.120 0.000 1.240 364 V CB -0.773 30.880 31.823 -0.282 0.000 0.887 364 V HN 2.528 nan 8.190 nan 0.000 0.499 365 c N 4.443 123.037 118.600 -0.011 0.000 0.183 365 c HA -0.059 4.512 4.570 0.001 0.000 0.021 365 c C -1.668 172.413 174.090 -0.015 0.000 0.173 365 c CA -0.490 55.832 56.329 -0.013 0.000 0.537 365 c CB -1.707 40.785 42.510 -0.030 0.000 3.208 365 c HN 1.145 nan 8.230 nan 0.000 1.116 366 P HA 0.224 nan 4.420 nan 0.000 0.263 366 P C -0.647 176.696 177.300 0.071 0.000 1.195 366 P CA 0.722 63.811 63.100 -0.017 0.000 0.762 366 P CB 0.573 32.111 31.700 -0.269 0.000 0.799 367 K N 2.912 123.407 120.400 0.158 0.000 2.413 367 K HA 0.556 4.877 4.320 0.001 0.000 0.257 367 K C -0.478 176.242 176.600 0.200 0.000 0.946 367 K CA -0.804 55.564 56.287 0.136 0.000 0.823 367 K CB 1.339 33.868 32.500 0.049 0.000 1.109 367 K HN 0.456 nan 8.250 nan 0.000 0.427 368 A N 3.747 126.688 122.820 0.201 0.000 2.425 368 A HA 0.174 4.495 4.320 0.001 0.000 0.249 368 A C -1.320 176.270 177.584 0.009 0.000 1.084 368 A CA -0.033 52.019 52.037 0.025 0.000 0.781 368 A CB 0.030 19.057 19.000 0.046 0.000 1.019 368 A HN 0.770 nan 8.150 nan 0.000 0.490 369 Y N 1.834 122.011 120.300 -0.206 0.000 2.346 369 Y HA 0.450 5.001 4.550 0.001 0.000 0.332 369 Y C -1.143 174.681 175.900 -0.126 0.000 0.985 369 Y CA -0.891 57.119 58.100 -0.151 0.000 1.112 369 Y CB 1.225 39.561 38.460 -0.207 0.000 1.170 369 Y HN 0.692 nan 8.280 nan 0.000 0.447 370 Y N 5.562 125.418 120.300 -0.740 0.000 2.436 370 Y HA 0.321 4.872 4.550 0.001 0.000 0.343 370 Y C 0.066 175.553 175.900 -0.687 0.000 1.008 370 Y CA 0.005 57.783 58.100 -0.537 0.000 1.241 370 Y CB 0.773 39.020 38.460 -0.354 0.000 1.153 370 Y HN 0.592 nan 8.280 nan 0.000 0.521 371 S N 8.631 123.796 115.700 -0.891 0.000 2.416 371 S HA 0.274 4.745 4.470 0.001 0.000 0.287 371 S C -1.749 172.451 174.600 -0.666 0.000 1.139 371 S CA -1.495 56.416 58.200 -0.482 0.000 1.058 371 S CB 0.738 63.871 63.200 -0.112 0.000 0.967 371 S HN 0.653 nan 8.310 nan 0.000 0.495 372 P HA -0.071 nan 4.420 nan 0.000 0.218 372 P C 1.350 178.586 177.300 -0.107 0.000 1.149 372 P CA 0.581 63.588 63.100 -0.154 0.000 0.817 372 P CB 0.083 31.783 31.700 -0.000 0.000 0.785 373 V N -0.121 119.737 119.914 -0.095 0.000 2.323 373 V HA -0.066 4.054 4.120 0.001 0.000 0.244 373 V C 2.554 178.584 176.094 -0.106 0.000 1.041 373 V CA 2.420 64.674 62.300 -0.077 0.000 1.025 373 V CB -1.807 29.979 31.823 -0.062 0.000 0.656 373 V HN 0.145 nan 8.190 nan 0.000 0.451 374 G N -1.153 107.577 108.800 -0.116 0.000 2.572 374 G HA2 -0.096 3.865 3.960 0.001 0.000 0.216 374 G HA3 -0.096 3.865 3.960 0.001 0.000 0.216 374 G C 0.865 175.816 174.900 0.085 0.000 1.133 374 G CA 0.274 45.380 45.100 0.010 0.000 0.791 374 G HN 0.389 nan 8.290 nan 0.000 0.538 375 K N -0.623 119.704 120.400 -0.122 0.000 3.129 375 K HA -0.196 4.125 4.320 0.001 0.000 0.273 375 K C 0.285 176.882 176.600 -0.006 0.000 1.123 375 K CA 1.693 57.939 56.287 -0.068 0.000 0.800 375 K CB -2.013 30.529 32.500 0.071 0.000 1.238 375 K HN 0.807 nan 8.250 nan 0.000 0.492 376 K N -1.398 118.886 120.400 -0.193 0.000 2.571 376 K HA 0.393 4.714 4.320 0.001 0.000 0.289 376 K C -0.947 175.542 176.600 -0.185 0.000 1.028 376 K CA -1.065 55.191 56.287 -0.052 0.000 0.895 376 K CB 0.986 33.449 32.500 -0.062 0.000 1.534 376 K HN -0.175 nan 8.250 nan 0.000 0.421 377 N N 1.258 119.896 118.700 -0.103 0.000 2.514 377 N HA 0.323 5.063 4.740 0.001 0.000 0.277 377 N C -0.224 175.004 175.510 -0.471 0.000 1.126 377 N CA -0.290 52.607 53.050 -0.254 0.000 0.978 377 N CB 0.759 39.100 38.487 -0.244 0.000 1.106 377 N HN 0.594 nan 8.380 nan 0.000 0.461 378 I N -1.237 119.042 120.570 -0.485 0.000 3.023 378 I HA 0.574 4.745 4.170 0.001 0.000 0.312 378 I C -1.150 174.519 176.117 -0.746 0.000 1.056 378 I CA -0.928 60.078 61.300 -0.491 0.000 1.033 378 I CB 1.369 39.287 38.000 -0.137 0.000 1.233 378 I HN 0.241 nan 8.210 nan 0.000 0.462 379 Y N 2.359 122.625 120.300 -0.056 0.000 2.429 379 Y HA 0.521 5.072 4.550 0.001 0.000 0.342 379 Y C 0.331 176.191 175.900 -0.067 0.000 1.004 379 Y CA -0.827 57.241 58.100 -0.053 0.000 1.075 379 Y CB 1.929 40.355 38.460 -0.056 0.000 1.214 379 Y HN 0.389 nan 8.280 nan 0.000 0.455 380 L N 2.866 124.110 121.223 0.036 0.000 2.688 380 L HA 0.111 4.452 4.340 0.001 0.000 0.234 380 L C 0.390 177.349 176.870 0.148 0.000 1.192 380 L CA -0.054 54.747 54.840 -0.066 0.000 0.984 380 L CB -0.420 41.474 42.059 -0.275 0.000 1.232 380 L HN 0.639 nan 8.230 nan 0.000 0.465 381 N N 0.068 118.857 118.700 0.149 0.000 2.994 381 N HA 0.046 4.786 4.740 0.001 0.000 0.306 381 N C -0.245 175.355 175.510 0.151 0.000 1.348 381 N CA -0.115 53.009 53.050 0.123 0.000 1.109 381 N CB 0.242 38.768 38.487 0.065 0.000 1.415 381 N HN 0.200 nan 8.380 nan 0.000 0.529 382 S N -1.920 113.914 115.700 0.223 0.000 2.627 382 S HA 0.957 5.428 4.470 0.001 0.000 0.283 382 S C -0.205 174.446 174.600 0.085 0.000 1.127 382 S CA -0.574 57.744 58.200 0.197 0.000 0.863 382 S CB 2.248 65.579 63.200 0.220 0.000 1.121 382 S HN 0.506 nan 8.310 nan 0.000 0.479 383 G N -0.280 108.503 108.800 -0.029 0.000 2.523 383 G HA2 0.614 4.574 3.960 0.001 0.000 0.291 383 G HA3 0.614 4.574 3.960 0.001 0.000 0.291 383 G C -1.912 172.487 174.900 -0.835 0.000 1.450 383 G CA -0.375 44.570 45.100 -0.259 0.000 0.790 383 G HN 1.602 nan 8.290 nan 0.000 0.496 384 L N -2.544 118.192 121.223 -0.812 0.000 2.465 384 L HA 0.990 5.330 4.340 0.001 0.000 0.257 384 L C -0.556 176.032 176.870 -0.470 0.000 0.988 384 L CA -0.787 53.497 54.840 -0.927 0.000 0.827 384 L CB 1.921 43.612 42.059 -0.614 0.000 1.397 384 L HN 0.501 nan 8.230 nan 0.000 0.410 385 T N 0.726 115.046 114.554 -0.390 0.000 2.881 385 T HA 0.619 4.970 4.350 0.001 0.000 0.290 385 T C -0.918 173.817 174.700 0.059 0.000 1.000 385 T CA -0.519 61.545 62.100 -0.059 0.000 0.978 385 T CB 1.639 70.473 68.868 -0.058 0.000 0.997 385 T HN 0.809 nan 8.240 nan 0.000 0.443 386 S N 1.116 116.931 115.700 0.192 0.000 2.475 386 S HA 0.482 4.952 4.470 0.001 0.000 0.298 386 S C 1.076 175.781 174.600 0.176 0.000 1.119 386 S CA -0.582 57.717 58.200 0.166 0.000 1.085 386 S CB 0.777 63.995 63.200 0.029 0.000 1.028 386 S HN 0.836 nan 8.310 nan 0.000 0.489 387 T N 1.168 115.861 114.554 0.232 0.000 3.163 387 T HA 0.331 4.681 4.350 0.001 0.000 0.252 387 T C 0.251 174.961 174.700 0.017 0.000 1.056 387 T CA -0.213 62.027 62.100 0.235 0.000 0.947 387 T CB -0.228 68.868 68.868 0.381 0.000 1.016 387 T HN 0.466 nan 8.240 nan 0.000 0.554 388 K N 1.326 121.533 120.400 -0.321 0.000 2.244 388 K HA 0.536 4.857 4.320 0.001 0.000 0.260 388 K C -1.565 174.836 176.600 -0.330 0.000 0.951 388 K CA -0.715 55.199 56.287 -0.621 0.000 0.826 388 K CB 0.941 32.613 32.500 -1.380 0.000 1.108 388 K HN 0.078 nan 8.250 nan 0.000 0.433 389 N N 2.705 121.285 118.700 -0.201 0.000 2.455 389 N HA 0.204 4.944 4.740 0.001 0.000 0.285 389 N C -1.760 173.748 175.510 -0.004 0.000 1.080 389 N CA -0.236 52.733 53.050 -0.135 0.000 0.932 389 N CB 0.478 38.965 38.487 0.001 0.000 1.610 389 N HN 0.618 nan 8.380 nan 0.000 0.493 390 Y N 1.549 121.802 120.300 -0.079 0.000 3.234 390 Y HA -0.189 4.361 4.550 -0.001 0.000 0.207 390 Y C 1.441 177.300 175.900 -0.068 0.000 1.316 390 Y CA 1.316 59.382 58.100 -0.057 0.000 1.309 390 Y CB -1.638 36.803 38.460 -0.031 0.000 1.408 390 Y HN 0.912 nan 8.280 nan 0.000 0.544 391 G N -0.208 108.580 108.800 -0.020 0.000 2.168 391 G HA2 -0.328 3.632 3.960 0.001 0.000 0.257 391 G HA3 -0.328 3.632 3.960 0.001 0.000 0.257 391 G C 0.150 175.032 174.900 -0.030 0.000 0.997 391 G CA 0.903 45.977 45.100 -0.043 0.000 0.708 391 G HN 0.934 nan 8.290 nan 0.000 0.520 392 K N -1.433 118.950 120.400 -0.029 0.000 2.536 392 K HA 0.682 5.003 4.320 0.001 0.000 0.269 392 K C -0.379 176.232 176.600 0.020 0.000 0.965 392 K CA -0.576 55.721 56.287 0.016 0.000 0.860 392 K CB 0.772 33.297 32.500 0.042 0.000 1.423 392 K HN -0.006 nan 8.250 nan 0.000 0.438 393 T N 2.976 117.601 114.554 0.120 0.000 2.853 393 T HA 0.183 4.533 4.350 0.001 0.000 0.298 393 T C 0.701 175.472 174.700 0.119 0.000 0.978 393 T CA -0.461 61.747 62.100 0.181 0.000 1.152 393 T CB -0.371 68.617 68.868 0.201 0.000 0.914 393 T HN 0.533 nan 8.240 nan 0.000 0.539 394 I N 1.493 122.135 120.570 0.121 0.000 2.882 394 I HA 0.338 4.509 4.170 0.001 0.000 0.286 394 I C 0.272 176.474 176.117 0.141 0.000 1.139 394 I CA -0.874 60.498 61.300 0.120 0.000 1.379 394 I CB 0.306 38.382 38.000 0.127 0.000 1.410 394 I HN 0.437 nan 8.210 nan 0.000 0.594 395 L N 3.465 124.756 121.223 0.114 0.000 2.467 395 L HA 0.045 4.386 4.340 0.001 0.000 0.270 395 L C 1.997 178.950 176.870 0.138 0.000 1.205 395 L CA 0.156 55.060 54.840 0.106 0.000 0.828 395 L CB 0.923 43.023 42.059 0.069 0.000 1.101 395 L HN 0.913 nan 8.230 nan 0.000 0.479 396 T N -1.380 113.253 114.554 0.132 0.000 2.833 396 T HA -0.206 4.144 4.350 0.001 0.000 0.269 396 T C 1.566 176.312 174.700 0.077 0.000 1.054 396 T CA 1.393 63.563 62.100 0.117 0.000 1.135 396 T CB -0.237 68.654 68.868 0.038 0.000 0.869 396 T HN 0.752 nan 8.240 nan 0.000 0.466 397 K N 1.459 121.892 120.400 0.055 0.000 2.147 397 K HA -0.105 4.216 4.320 0.001 0.000 0.205 397 K C 2.082 178.717 176.600 0.058 0.000 1.049 397 K CA 1.599 57.910 56.287 0.039 0.000 0.936 397 K CB -0.250 32.261 32.500 0.018 0.000 0.722 397 K HN 0.483 nan 8.250 nan 0.000 0.446 398 E N 1.002 121.249 120.200 0.079 0.000 2.076 398 E HA -0.076 4.275 4.350 0.001 0.000 0.190 398 E C 2.228 178.904 176.600 0.127 0.000 0.979 398 E CA 0.848 57.303 56.400 0.091 0.000 0.807 398 E CB -0.139 29.617 29.700 0.094 0.000 0.761 398 E HN 0.485 nan 8.360 nan 0.000 0.454 399 A N 1.901 124.824 122.820 0.173 0.000 1.908 399 A HA -0.244 4.076 4.320 0.001 0.000 0.218 399 A C 1.625 179.339 177.584 0.216 0.000 1.181 399 A CA 1.887 54.072 52.037 0.247 0.000 0.627 399 A CB -0.467 18.755 19.000 0.371 0.000 0.818 399 A HN 0.088 nan 8.150 nan 0.000 0.445 400 D N 0.116 120.603 120.400 0.146 0.000 2.123 400 D HA -0.139 4.501 4.640 0.001 0.000 0.196 400 D C 1.889 178.260 176.300 0.118 0.000 0.992 400 D CA 1.161 55.229 54.000 0.114 0.000 0.833 400 D CB -0.366 40.471 40.800 0.061 0.000 0.954 400 D HN 0.484 nan 8.370 nan 0.000 0.455 401 L N 0.103 121.386 121.223 0.100 0.000 2.056 401 L HA -0.125 4.216 4.340 0.001 0.000 0.207 401 L C 2.490 179.438 176.870 0.130 0.000 1.078 401 L CA 0.486 55.378 54.840 0.087 0.000 0.749 401 L CB -0.395 41.700 42.059 0.060 0.000 0.901 401 L HN -0.044 nan 8.230 nan 0.000 0.433 402 V N -0.427 119.572 119.914 0.143 0.000 2.233 402 V HA -0.312 3.809 4.120 0.001 0.000 0.247 402 V C 2.565 178.785 176.094 0.211 0.000 1.050 402 V CA 2.535 64.933 62.300 0.163 0.000 1.010 402 V CB -1.027 30.894 31.823 0.164 0.000 0.637 402 V HN 0.466 nan 8.190 nan 0.000 0.444 403 T N -0.334 114.337 114.554 0.195 0.000 2.759 403 T HA -0.206 4.145 4.350 0.001 0.000 0.269 403 T C 1.928 176.727 174.700 0.165 0.000 1.042 403 T CA 2.058 64.235 62.100 0.129 0.000 1.140 403 T CB -0.474 68.483 68.868 0.147 0.000 0.864 403 T HN 0.590 nan 8.240 nan 0.000 0.455 404 T N 0.613 115.294 114.554 0.211 0.000 2.708 404 T HA -0.158 4.193 4.350 0.001 0.000 0.266 404 T C 1.757 176.645 174.700 0.313 0.000 1.037 404 T CA 1.748 64.021 62.100 0.288 0.000 1.146 404 T CB -0.469 68.479 68.868 0.133 0.000 0.865 404 T HN 0.616 nan 8.240 nan 0.000 0.435 405 H N 1.203 120.357 119.070 0.140 0.000 2.321 405 H HA -0.074 4.483 4.556 0.001 0.000 0.300 405 H C 2.312 177.746 175.328 0.175 0.000 1.087 405 H CA 1.665 57.786 56.048 0.123 0.000 1.319 405 H CB 0.094 29.916 29.762 0.099 0.000 1.379 405 H HN 0.164 nan 8.280 nan 0.000 0.501 406 E N 0.658 121.082 120.200 0.373 0.000 2.051 406 E HA -0.141 4.210 4.350 0.001 0.000 0.192 406 E C 2.572 179.366 176.600 0.323 0.000 0.991 406 E CA 1.003 57.625 56.400 0.370 0.000 0.799 406 E CB -0.424 29.499 29.700 0.372 0.000 0.748 406 E HN 0.556 nan 8.360 nan 0.000 0.449 407 L N 0.399 121.796 121.223 0.290 0.000 2.191 407 L HA -0.068 4.273 4.340 0.001 0.000 0.212 407 L C 2.444 179.613 176.870 0.498 0.000 1.103 407 L CA 1.057 56.097 54.840 0.334 0.000 0.769 407 L CB -0.792 41.365 42.059 0.164 0.000 0.908 407 L HN 0.182 nan 8.230 nan 0.000 0.438 408 G N -0.968 108.117 108.800 0.475 0.000 2.418 408 G HA2 -0.258 3.702 3.960 0.001 0.000 0.217 408 G HA3 -0.258 3.702 3.960 0.001 0.000 0.217 408 G C 1.388 176.414 174.900 0.209 0.000 1.158 408 G CA 0.489 45.829 45.100 0.400 0.000 0.771 408 G HN 0.343 nan 8.290 nan 0.000 0.545 409 H N 0.644 119.806 119.070 0.154 0.000 2.353 409 H HA -0.025 4.532 4.556 0.001 0.000 0.300 409 H C 2.604 178.003 175.328 0.119 0.000 1.090 409 H CA 1.350 57.443 56.048 0.075 0.000 1.327 409 H CB -0.428 29.348 29.762 0.022 0.000 1.383 409 H HN 0.450 nan 8.280 nan 0.000 0.508 410 N N -0.059 118.826 118.700 0.309 0.000 2.149 410 N HA -0.146 4.595 4.740 0.001 0.000 0.188 410 N C 1.167 176.765 175.510 0.147 0.000 1.019 410 N CA 0.680 53.859 53.050 0.216 0.000 0.857 410 N CB -0.171 38.449 38.487 0.221 0.000 0.997 410 N HN 0.108 nan 8.380 nan 0.000 0.426 411 F N -0.197 119.797 119.950 0.074 0.000 2.802 411 F HA 0.135 4.662 4.527 0.000 0.000 0.300 411 F C 1.817 177.572 175.800 -0.075 0.000 1.168 411 F CA 0.631 58.625 58.000 -0.009 0.000 1.433 411 F CB 0.192 39.170 39.000 -0.036 0.000 1.115 411 F HN 0.116 nan 8.300 nan 0.000 0.582 412 G N -0.512 108.356 108.800 0.113 0.000 2.184 412 G HA2 -0.091 3.869 3.960 0.001 0.000 0.206 412 G HA3 -0.091 3.869 3.960 0.001 0.000 0.206 412 G C 0.319 175.254 174.900 0.058 0.000 0.995 412 G CA -0.288 44.842 45.100 0.050 0.000 0.651 412 G HN 0.561 nan 8.290 nan 0.000 0.511 413 A N 0.212 123.073 122.820 0.068 0.000 2.388 413 A HA 0.693 5.014 4.320 0.001 0.000 0.257 413 A C 0.436 178.078 177.584 0.097 0.000 1.095 413 A CA 0.317 52.388 52.037 0.056 0.000 0.791 413 A CB 0.448 19.474 19.000 0.043 0.000 1.029 413 A HN 0.473 nan 8.150 nan 0.000 0.489 414 E N -0.037 120.215 120.200 0.088 0.000 2.302 414 E HA 0.292 4.643 4.350 0.001 0.000 0.255 414 E C -0.670 176.003 176.600 0.122 0.000 1.099 414 E CA -0.649 55.806 56.400 0.091 0.000 0.929 414 E CB 0.596 30.330 29.700 0.057 0.000 1.203 414 E HN 0.831 nan 8.360 nan 0.000 0.459 415 H N 0.599 119.767 119.070 0.164 0.000 2.790 415 H HA 0.006 4.562 4.556 -0.000 0.000 0.358 415 H C -0.527 174.865 175.328 0.107 0.000 1.103 415 H CA -0.490 55.634 56.048 0.127 0.000 1.426 415 H CB 0.519 30.353 29.762 0.119 0.000 1.424 415 H HN 0.239 nan 8.280 nan 0.000 0.599 416 D N 4.727 125.292 120.400 0.275 0.000 2.383 416 D HA 0.054 4.695 4.640 0.001 0.000 0.252 416 D C -2.088 174.341 176.300 0.215 0.000 1.166 416 D CA -0.996 53.154 54.000 0.249 0.000 0.879 416 D CB 1.024 42.027 40.800 0.338 0.000 1.164 416 D HN 0.382 nan 8.370 nan 0.000 0.462 417 P HA 0.221 nan 4.420 nan 0.000 0.290 417 P C 0.198 177.605 177.300 0.178 0.000 1.275 417 P CA -0.513 62.673 63.100 0.143 0.000 0.841 417 P CB 1.358 33.122 31.700 0.106 0.000 1.042 418 D N 2.207 122.711 120.400 0.173 0.000 2.149 418 D HA -0.109 4.531 4.640 0.001 0.000 0.198 418 D C 2.125 178.493 176.300 0.113 0.000 0.990 418 D CA 1.710 55.814 54.000 0.173 0.000 0.839 418 D CB -0.745 40.144 40.800 0.148 0.000 0.948 418 D HN 0.627 nan 8.370 nan 0.000 0.460 419 G N -0.147 108.707 108.800 0.091 0.000 2.535 419 G HA2 -0.086 3.875 3.960 0.001 0.000 0.218 419 G HA3 -0.086 3.875 3.960 0.001 0.000 0.218 419 G C 0.616 175.555 174.900 0.066 0.000 1.122 419 G CA 0.189 45.330 45.100 0.068 0.000 0.769 419 G HN 0.242 nan 8.290 nan 0.000 0.549 420 L N 0.586 121.858 121.223 0.082 0.000 2.384 420 L HA 0.420 4.760 4.340 0.001 0.000 0.261 420 L C 1.530 178.450 176.870 0.083 0.000 1.024 420 L CA -0.741 54.144 54.840 0.074 0.000 0.899 420 L CB 1.623 43.727 42.059 0.073 0.000 1.243 420 L HN 0.057 nan 8.230 nan 0.000 0.449 421 A N 1.749 124.608 122.820 0.066 0.000 1.948 421 A HA -0.231 4.089 4.320 0.001 0.000 0.220 421 A C 2.121 179.752 177.584 0.077 0.000 1.177 421 A CA 2.078 54.151 52.037 0.060 0.000 0.636 421 A CB -0.219 18.804 19.000 0.039 0.000 0.815 421 A HN 0.847 nan 8.150 nan 0.000 0.449 422 E N -0.843 119.403 120.200 0.075 0.000 2.110 422 E HA -0.206 4.145 4.350 0.001 0.000 0.193 422 E C 1.540 178.220 176.600 0.135 0.000 0.988 422 E CA 1.612 58.064 56.400 0.086 0.000 0.804 422 E CB -0.215 29.515 29.700 0.050 0.000 0.745 422 E HN 0.655 nan 8.360 nan 0.000 0.458 423 c N -0.186 118.489 118.600 0.126 0.000 2.673 423 c HA 0.451 5.021 4.570 0.001 0.000 0.264 423 c C 1.066 175.322 174.090 0.276 0.000 1.304 423 c CA 0.133 56.557 56.329 0.159 0.000 1.727 423 c CB -0.025 42.550 42.510 0.108 0.000 1.932 423 c HN 0.393 nan 8.230 nan 0.000 0.563 424 A N 1.178 124.119 122.820 0.201 0.000 3.266 424 A HA 0.572 4.893 4.320 0.001 0.000 0.310 424 A C -2.886 174.698 177.584 -0.000 0.000 1.066 424 A CA -0.663 51.442 52.037 0.114 0.000 0.839 424 A CB 0.052 19.165 19.000 0.188 0.000 1.192 424 A HN 0.207 nan 8.150 nan 0.000 0.496 425 P HA 0.188 nan 4.420 nan 0.000 0.272 425 P C -0.120 177.086 177.300 -0.156 0.000 1.240 425 P CA -0.337 62.721 63.100 -0.071 0.000 0.791 425 P CB 0.646 32.300 31.700 -0.077 0.000 0.978 426 N N 0.455 119.079 118.700 -0.126 0.000 2.354 426 N HA 0.069 4.810 4.740 0.001 0.000 0.246 426 N C 1.736 177.123 175.510 -0.205 0.000 1.285 426 N CA 0.040 53.000 53.050 -0.150 0.000 0.925 426 N CB -0.177 38.254 38.487 -0.094 0.000 1.174 426 N HN 0.514 nan 8.380 nan 0.000 0.478 427 E N -0.111 119.946 120.200 -0.238 0.000 2.153 427 E HA -0.177 4.173 4.350 0.001 0.000 0.194 427 E C 1.569 178.078 176.600 -0.151 0.000 0.988 427 E CA 2.045 58.260 56.400 -0.308 0.000 0.811 427 E CB -1.538 27.982 29.700 -0.300 0.000 0.746 427 E HN 0.765 nan 8.360 nan 0.000 0.466 428 D N -1.116 119.227 120.400 -0.095 0.000 2.224 428 D HA 0.126 4.766 4.640 0.001 0.000 0.205 428 D C 2.092 178.361 176.300 -0.052 0.000 0.965 428 D CA 1.692 55.661 54.000 -0.051 0.000 0.852 428 D CB -0.601 40.176 40.800 -0.039 0.000 0.947 428 D HN 0.720 nan 8.370 nan 0.000 0.494 429 Q N -1.080 118.675 119.800 -0.075 0.000 2.280 429 Q HA 0.540 4.880 4.340 0.001 0.000 0.202 429 Q C 1.893 177.835 176.000 -0.098 0.000 0.903 429 Q CA 1.059 56.822 55.803 -0.067 0.000 0.948 429 Q CB -0.441 28.264 28.738 -0.055 0.000 1.058 429 Q HN 1.599 nan 8.270 nan 0.000 0.493 430 G N -2.514 106.219 108.800 -0.113 0.000 2.179 430 G HA2 0.247 4.208 3.960 0.001 0.000 0.220 430 G HA3 0.247 4.208 3.960 0.001 0.000 0.220 430 G C 1.193 175.962 174.900 -0.217 0.000 0.990 430 G CA 0.507 45.529 45.100 -0.129 0.000 0.646 430 G HN 2.178 nan 8.290 nan 0.000 0.517 431 G N -0.270 108.345 108.800 -0.308 0.000 2.681 431 G HA2 0.135 4.096 3.960 0.001 0.000 0.220 431 G HA3 0.135 4.096 3.960 0.001 0.000 0.220 431 G C -0.089 174.551 174.900 -0.434 0.000 1.353 431 G CA 0.139 44.983 45.100 -0.427 0.000 0.872 431 G HN 0.911 nan 8.290 nan 0.000 0.557 432 K N -0.464 119.681 120.400 -0.424 0.000 2.168 432 K HA 0.482 4.803 4.320 0.001 0.000 0.258 432 K C 0.057 176.467 176.600 -0.317 0.000 1.010 432 K CA -0.155 55.895 56.287 -0.395 0.000 0.929 432 K CB 0.365 32.522 32.500 -0.572 0.000 0.998 432 K HN 0.445 nan 8.250 nan 0.000 0.479 433 Y N -0.519 119.760 120.300 -0.035 0.000 2.334 433 Y HA 0.005 4.555 4.550 0.000 0.000 0.325 433 Y C 1.856 177.775 175.900 0.032 0.000 1.308 433 Y CA -0.184 57.913 58.100 -0.004 0.000 1.389 433 Y CB 0.490 38.967 38.460 0.027 0.000 1.328 433 Y HN 0.304 nan 8.280 nan 0.000 0.532 434 V N 1.350 121.338 119.914 0.122 0.000 2.469 434 V HA -0.270 3.851 4.120 0.001 0.000 0.251 434 V C 1.544 177.788 176.094 0.249 0.000 1.064 434 V CA 1.848 64.174 62.300 0.044 0.000 1.066 434 V CB -0.339 31.340 31.823 -0.240 0.000 0.667 434 V HN 0.707 nan 8.190 nan 0.000 0.461 435 M N -0.912 118.833 119.600 0.241 0.000 2.633 435 M HA 0.133 4.613 4.480 0.001 0.000 0.226 435 M C 0.316 176.834 176.300 0.363 0.000 1.137 435 M CA -0.474 54.982 55.300 0.261 0.000 1.020 435 M CB -1.474 31.225 32.600 0.166 0.000 1.675 435 M HN 0.399 nan 8.290 nan 0.000 0.500 436 Y N 3.472 123.890 120.300 0.197 0.000 2.511 436 Y HA 0.116 4.667 4.550 0.002 0.000 0.332 436 Y C -1.282 174.593 175.900 -0.042 0.000 1.177 436 Y CA -1.557 56.596 58.100 0.087 0.000 1.422 436 Y CB 0.626 39.116 38.460 0.050 0.000 1.271 436 Y HN 0.077 nan 8.280 nan 0.000 0.550 437 P HA -0.111 nan 4.420 nan 0.000 0.221 437 P C -0.202 176.850 177.300 -0.413 0.000 1.150 437 P CA 1.286 63.916 63.100 -0.784 0.000 0.800 437 P CB 0.307 31.554 31.700 -0.755 0.000 0.787 438 I N 0.708 121.115 120.570 -0.272 0.000 2.325 438 I HA 0.236 4.407 4.170 0.001 0.000 0.291 438 I C 0.789 176.946 176.117 0.067 0.000 1.019 438 I CA -1.925 59.363 61.300 -0.019 0.000 1.302 438 I CB 0.157 38.231 38.000 0.124 0.000 1.401 438 I HN -0.131 nan 8.210 nan 0.000 0.485 439 A N 7.274 130.095 122.820 0.002 0.000 2.550 439 A HA 0.227 4.547 4.320 0.001 0.000 0.263 439 A C 0.555 178.169 177.584 0.050 0.000 1.065 439 A CA -0.226 51.811 52.037 -0.000 0.000 0.786 439 A CB -0.525 18.479 19.000 0.006 0.000 0.985 439 A HN 0.671 nan 8.150 nan 0.000 0.518 440 V N 2.476 122.422 119.914 0.053 0.000 2.655 440 V HA 0.229 4.349 4.120 0.001 0.000 0.300 440 V C 1.004 177.124 176.094 0.044 0.000 1.044 440 V CA 0.563 62.895 62.300 0.053 0.000 1.095 440 V CB 0.706 32.556 31.823 0.045 0.000 0.952 440 V HN 0.767 nan 8.190 nan 0.000 0.485 441 S N 3.032 118.759 115.700 0.046 0.000 2.425 441 S HA 0.313 4.783 4.470 0.001 0.000 0.225 441 S C 1.666 176.273 174.600 0.012 0.000 1.024 441 S CA 0.926 59.145 58.200 0.031 0.000 0.951 441 S CB 0.237 63.452 63.200 0.024 0.000 0.796 441 S HN 1.957 nan 8.310 nan 0.000 0.498 442 G N 1.847 110.649 108.800 0.003 0.000 2.184 442 G HA2 -0.234 3.726 3.960 0.001 0.000 0.206 442 G HA3 -0.234 3.726 3.960 0.001 0.000 0.206 442 G C 0.372 175.236 174.900 -0.060 0.000 0.995 442 G CA 0.419 45.508 45.100 -0.019 0.000 0.651 442 G HN 0.655 nan 8.290 nan 0.000 0.511 443 D N -0.516 119.815 120.400 -0.116 0.000 2.323 443 D HA 0.099 4.740 4.640 0.001 0.000 0.209 443 D C 0.830 176.918 176.300 -0.354 0.000 0.973 443 D CA 0.418 54.278 54.000 -0.233 0.000 0.874 443 D CB -0.034 40.591 40.800 -0.291 0.000 0.930 443 D HN 0.505 nan 8.370 nan 0.000 0.521 444 H N 0.550 119.576 119.070 -0.074 0.000 2.472 444 H HA 0.169 4.726 4.556 0.001 0.000 0.335 444 H C 0.731 175.992 175.328 -0.112 0.000 1.136 444 H CA -0.376 55.614 56.048 -0.098 0.000 1.264 444 H CB 1.891 31.578 29.762 -0.125 0.000 1.486 444 H HN 0.073 nan 8.280 nan 0.000 0.517 445 E N 1.953 122.155 120.200 0.004 0.000 2.086 445 E HA -0.231 4.119 4.350 0.001 0.000 0.200 445 E C 0.845 177.389 176.600 -0.094 0.000 1.012 445 E CA 1.317 57.688 56.400 -0.048 0.000 0.812 445 E CB 0.258 29.930 29.700 -0.047 0.000 0.743 445 E HN 0.492 nan 8.360 nan 0.000 0.453 446 N N 0.622 119.206 118.700 -0.194 0.000 2.396 446 N HA -0.091 4.649 4.740 0.001 0.000 0.180 446 N C 1.187 176.546 175.510 -0.252 0.000 1.028 446 N CA 0.662 53.481 53.050 -0.384 0.000 0.893 446 N CB -0.492 37.414 38.487 -0.969 0.000 0.967 446 N HN 0.302 nan 8.380 nan 0.000 0.440 447 N N 0.941 119.555 118.700 -0.143 0.000 2.091 447 N HA -0.153 4.587 4.740 0.001 0.000 0.193 447 N C 1.069 176.543 175.510 -0.059 0.000 1.021 447 N CA 1.009 54.017 53.050 -0.071 0.000 0.862 447 N CB -0.031 38.444 38.487 -0.020 0.000 1.018 447 N HN 0.277 nan 8.380 nan 0.000 0.429 448 K N -0.467 119.893 120.400 -0.066 0.000 2.444 448 K HA 0.109 4.430 4.320 0.001 0.000 0.193 448 K C 0.014 176.528 176.600 -0.142 0.000 1.024 448 K CA 0.294 56.530 56.287 -0.085 0.000 1.077 448 K CB 0.330 32.797 32.500 -0.055 0.000 0.833 448 K HN 0.146 nan 8.250 nan 0.000 0.517 449 M N -0.044 119.509 119.600 -0.079 0.000 2.644 449 M HA 0.317 4.798 4.480 0.001 0.000 0.316 449 M C -0.221 176.060 176.300 -0.033 0.000 1.200 449 M CA -0.927 54.354 55.300 -0.032 0.000 0.944 449 M CB 0.589 33.281 32.600 0.153 0.000 1.691 449 M HN -0.230 nan 8.290 nan 0.000 0.471 450 F N 0.606 120.563 119.950 0.012 0.000 2.396 450 F HA 0.305 4.832 4.527 0.000 0.000 0.343 450 F C 1.297 176.888 175.800 -0.348 0.000 1.104 450 F CA -0.151 57.806 58.000 -0.071 0.000 1.161 450 F CB 0.879 39.829 39.000 -0.083 0.000 1.146 450 F HN 0.619 nan 8.300 nan 0.000 0.522 451 S N 2.354 117.853 115.700 -0.335 0.000 2.608 451 S HA 0.063 4.534 4.470 0.001 0.000 0.261 451 S C 0.939 175.356 174.600 -0.304 0.000 1.314 451 S CA -0.710 57.001 58.200 -0.816 0.000 0.992 451 S CB 0.832 63.795 63.200 -0.396 0.000 0.935 451 S HN 0.651 nan 8.310 nan 0.000 0.564 452 Q N -0.034 119.606 119.800 -0.267 0.000 2.167 452 Q HA -0.064 4.277 4.340 0.001 0.000 0.202 452 Q C 2.430 178.418 176.000 -0.020 0.000 0.970 452 Q CA 1.214 56.958 55.803 -0.100 0.000 0.855 452 Q CB -1.065 27.629 28.738 -0.074 0.000 0.911 452 Q HN 0.830 nan 8.270 nan 0.000 0.438 453 c N 0.182 118.775 118.600 -0.011 0.000 2.432 453 c HA -0.086 4.484 4.570 0.001 0.000 0.277 453 c C 2.987 177.117 174.090 0.067 0.000 1.249 453 c CA 0.959 57.312 56.329 0.041 0.000 1.725 453 c CB -0.943 41.604 42.510 0.061 0.000 2.028 453 c HN 0.482 nan 8.230 nan 0.000 0.477 454 S N 0.603 116.357 115.700 0.090 0.000 2.356 454 S HA -0.187 4.283 4.470 0.001 0.000 0.223 454 S C 1.847 176.516 174.600 0.115 0.000 1.032 454 S CA 1.398 59.674 58.200 0.126 0.000 1.005 454 S CB -0.289 63.081 63.200 0.283 0.000 0.867 454 S HN 0.635 nan 8.310 nan 0.000 0.449 455 K N 1.000 121.497 120.400 0.162 0.000 2.032 455 K HA -0.186 4.135 4.320 0.001 0.000 0.209 455 K C 2.968 179.714 176.600 0.243 0.000 1.048 455 K CA 1.631 58.094 56.287 0.293 0.000 0.927 455 K CB -0.643 31.952 32.500 0.159 0.000 0.712 455 K HN 0.500 nan 8.250 nan 0.000 0.441 456 Q N 1.083 120.970 119.800 0.144 0.000 2.096 456 Q HA -0.188 4.152 4.340 0.001 0.000 0.204 456 Q C 2.159 178.231 176.000 0.120 0.000 0.982 456 Q CA 2.362 58.250 55.803 0.143 0.000 0.850 456 Q CB -1.012 27.777 28.738 0.087 0.000 0.901 456 Q HN 0.372 nan 8.270 nan 0.000 0.422 457 S N 0.327 116.070 115.700 0.071 0.000 2.355 457 S HA -0.034 4.437 4.470 0.001 0.000 0.222 457 S C 2.090 176.680 174.600 -0.016 0.000 1.031 457 S CA 1.302 59.517 58.200 0.025 0.000 0.993 457 S CB -0.301 62.915 63.200 0.026 0.000 0.859 457 S HN 0.627 nan 8.310 nan 0.000 0.453 458 I N 0.280 120.823 120.570 -0.045 0.000 2.252 458 I HA -0.177 3.993 4.170 0.001 0.000 0.245 458 I C 2.330 178.336 176.117 -0.186 0.000 1.102 458 I CA 1.222 62.398 61.300 -0.207 0.000 1.385 458 I CB -0.409 37.255 38.000 -0.559 0.000 1.064 458 I HN 0.248 nan 8.210 nan 0.000 0.414 459 Y N 2.536 122.753 120.300 -0.139 0.000 2.114 459 Y HA -0.399 4.152 4.550 0.001 0.000 0.282 459 Y C 2.691 178.497 175.900 -0.156 0.000 1.165 459 Y CA 2.479 60.533 58.100 -0.077 0.000 1.148 459 Y CB -0.950 37.525 38.460 0.024 0.000 0.972 459 Y HN 0.102 nan 8.280 nan 0.000 0.504 460 K N -0.484 119.780 120.400 -0.227 0.000 2.103 460 K HA -0.153 4.168 4.320 0.001 0.000 0.207 460 K C 2.082 178.524 176.600 -0.264 0.000 1.048 460 K CA 2.181 58.285 56.287 -0.304 0.000 0.930 460 K CB -1.706 30.692 32.500 -0.170 0.000 0.716 460 K HN 0.558 nan 8.250 nan 0.000 0.444 461 T N 0.872 115.302 114.554 -0.207 0.000 2.668 461 T HA -0.010 4.341 4.350 0.001 0.000 0.262 461 T C 2.068 176.598 174.700 -0.284 0.000 1.045 461 T CA 1.375 63.349 62.100 -0.210 0.000 1.152 461 T CB -0.294 68.475 68.868 -0.166 0.000 0.864 461 T HN 0.414 nan 8.240 nan 0.000 0.419 462 I N 1.792 122.179 120.570 -0.306 0.000 2.194 462 I HA -0.218 3.953 4.170 0.001 0.000 0.246 462 I C 3.214 179.135 176.117 -0.327 0.000 1.093 462 I CA 1.877 62.939 61.300 -0.397 0.000 1.355 462 I CB -0.701 37.026 38.000 -0.455 0.000 1.046 462 I HN 0.387 nan 8.210 nan 0.000 0.413 463 E N -0.194 119.848 120.200 -0.264 0.000 2.265 463 E HA -0.235 4.115 4.350 0.001 0.000 0.196 463 E C 2.231 178.694 176.600 -0.228 0.000 0.996 463 E CA 1.572 57.816 56.400 -0.259 0.000 0.832 463 E CB -0.544 28.844 29.700 -0.519 0.000 0.756 463 E HN 0.520 nan 8.360 nan 0.000 0.491 464 S N -1.446 114.105 115.700 -0.248 0.000 2.506 464 S HA 0.044 4.514 4.470 0.001 0.000 0.219 464 S C 1.670 176.134 174.600 -0.227 0.000 1.031 464 S CA 0.568 58.645 58.200 -0.207 0.000 0.911 464 S CB 0.221 63.310 63.200 -0.185 0.000 0.812 464 S HN 0.365 nan 8.310 nan 0.000 0.497 465 K N 0.835 121.035 120.400 -0.333 0.000 2.399 465 K HA 0.430 4.750 4.320 0.001 0.000 0.196 465 K C 2.139 178.357 176.600 -0.636 0.000 1.117 465 K CA 0.834 56.873 56.287 -0.414 0.000 0.965 465 K CB -0.490 31.762 32.500 -0.413 0.000 0.983 465 K HN 0.301 nan 8.250 nan 0.000 0.531 466 A N 2.052 124.357 122.820 -0.859 0.000 1.908 466 A HA -0.205 4.115 4.320 0.001 0.000 0.218 466 A C 2.090 179.497 177.584 -0.296 0.000 1.181 466 A CA 1.447 52.924 52.037 -0.932 0.000 0.627 466 A CB -0.305 18.420 19.000 -0.457 0.000 0.818 466 A HN 0.182 nan 8.150 nan 0.000 0.445 467 Q N -0.718 118.974 119.800 -0.180 0.000 2.224 467 Q HA -0.161 4.180 4.340 0.001 0.000 0.203 467 Q C 1.934 177.896 176.000 -0.064 0.000 0.970 467 Q CA 1.536 57.297 55.803 -0.071 0.000 0.865 467 Q CB -0.256 28.452 28.738 -0.050 0.000 0.922 467 Q HN 0.919 nan 8.270 nan 0.000 0.445 468 E N -0.334 119.800 120.200 -0.109 0.000 2.028 468 E HA -0.136 4.215 4.350 0.001 0.000 0.190 468 E C 1.410 177.994 176.600 -0.027 0.000 0.984 468 E CA 1.636 57.991 56.400 -0.074 0.000 0.800 468 E CB 0.251 29.890 29.700 -0.100 0.000 0.758 468 E HN 0.445 nan 8.360 nan 0.000 0.448 469 c N -0.855 117.751 118.600 0.010 0.000 4.015 469 c HA 0.484 5.054 4.570 0.001 0.000 0.323 469 c C -0.016 174.248 174.090 0.290 0.000 1.724 469 c CA -1.056 55.340 56.329 0.111 0.000 1.828 469 c CB -0.998 41.560 42.510 0.079 0.000 3.083 469 c HN 0.025 nan 8.230 nan 0.000 0.640 470 F N 3.073 123.020 119.950 -0.005 0.000 2.406 470 F HA 0.597 5.124 4.527 0.000 0.000 0.327 470 F C 0.811 176.631 175.800 0.033 0.000 1.153 470 F CA 0.023 58.041 58.000 0.031 0.000 1.218 470 F CB 0.450 39.505 39.000 0.093 0.000 1.215 470 F HN 0.359 nan 8.300 nan 0.000 0.570 471 Q N -0.353 119.563 119.800 0.193 0.000 2.873 471 Q HA 0.315 4.656 4.340 0.001 0.000 0.297 471 Q C -0.992 175.057 176.000 0.081 0.000 1.064 471 Q CA -1.126 54.740 55.803 0.105 0.000 0.816 471 Q CB 2.091 30.861 28.738 0.054 0.000 1.481 471 Q HN 0.558 nan 8.270 nan 0.000 0.488 472 E N 1.198 121.427 120.200 0.048 0.000 2.354 472 E HA 0.074 4.425 4.350 0.001 0.000 0.269 472 E C -0.639 175.969 176.600 0.014 0.000 1.036 472 E CA -0.202 56.215 56.400 0.029 0.000 0.876 472 E CB 0.847 30.559 29.700 0.020 0.000 1.009 472 E HN 0.265 nan 8.360 nan 0.000 0.416 473 R N 2.295 122.797 120.500 0.004 0.000 2.522 473 R HA 0.044 4.384 4.340 0.001 0.000 0.284 473 R C -0.515 175.784 176.300 -0.002 0.000 1.032 473 R CA 0.118 56.216 56.100 -0.004 0.000 1.049 473 R CB 0.556 30.849 30.300 -0.011 0.000 0.956 473 R HN 0.418 nan 8.270 nan 0.000 0.422 474 S N 0.000 115.699 115.700 -0.002 0.000 2.498 474 S HA 0.000 4.471 4.470 0.001 0.000 0.327 474 S CA 0.000 58.200 58.200 0.000 0.000 1.107 474 S CB 0.000 63.201 63.200 0.001 0.000 0.593 474 S HN 0.000 nan 8.310 nan 0.000 0.517