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 2fv5_1_A DATA FIRST_RESID 216 DATA SEQUENCE ADPDPMKNTc KLLVVADHRF YRYMGRGEES TTTNYLIELI DRVDDIYRNT DATA SEQUENCE AWDNAGFKGY GIQIEQIRIL KSPQEVKPGE KHYNMAKSYP NEEKDAWDVK DATA SEQUENCE MLLEQFSFDI AEEASKVcLA HLFTYQDFDM GTLGLAYGGS PRANSHGGVc DATA SEQUENCE PKAYYSPVGK KNIYLNSGLT STKNYGKTIL TKEADLVTTH ELGHNFGAEH DATA SEQUENCE DPDGLAEcAP NEDQGGKYVM YPIAVSGDHE NNKMFSQcSK QSIYKTIESK DATA SEQUENCE AQEcFQERSN A 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 216 A HA 0.000 nan 4.320 nan 0.000 0.244 216 A C 0.000 177.885 177.584 0.502 0.000 1.274 216 A CA 0.000 52.253 52.037 0.360 0.000 0.836 216 A CB 0.000 19.152 19.000 0.254 0.000 0.831 217 D N -0.021 120.715 120.400 0.559 0.000 4.161 217 D HA -0.083 4.557 4.640 0.001 0.000 0.246 217 D C -2.383 174.069 176.300 0.255 0.000 1.064 217 D CA 1.022 55.192 54.000 0.283 0.000 1.187 217 D CB -1.438 39.472 40.800 0.184 0.000 0.871 217 D HN 0.553 nan 8.370 nan 0.000 0.413 218 P HA 0.051 nan 4.420 nan 0.000 0.268 218 P C 0.027 177.308 177.300 -0.031 0.000 1.204 218 P CA 0.025 63.104 63.100 -0.036 0.000 0.768 218 P CB 0.895 32.236 31.700 -0.597 0.000 0.842 219 D N 4.515 124.945 120.400 0.051 0.000 2.401 219 D HA 0.015 4.656 4.640 0.001 0.000 0.254 219 D C -1.247 175.049 176.300 -0.007 0.000 1.192 219 D CA -1.722 52.306 54.000 0.047 0.000 0.885 219 D CB 0.825 41.682 40.800 0.095 0.000 1.147 219 D HN 0.255 nan 8.370 nan 0.000 0.478 220 P HA -0.008 nan 4.420 nan 0.000 0.245 220 P C 1.037 178.342 177.300 0.008 0.000 1.206 220 P CA 0.238 63.322 63.100 -0.025 0.000 0.781 220 P CB 0.360 32.046 31.700 -0.024 0.000 0.994 221 M N -0.640 118.978 119.600 0.031 0.000 2.465 221 M HA 0.133 4.613 4.480 0.001 0.000 0.249 221 M C 0.570 176.915 176.300 0.075 0.000 1.130 221 M CA 0.792 56.118 55.300 0.043 0.000 1.067 221 M CB -0.159 32.464 32.600 0.038 0.000 1.394 221 M HN -0.079 nan 8.290 nan 0.000 0.483 222 K N 1.166 121.630 120.400 0.106 0.000 3.098 222 K HA 0.230 4.551 4.320 0.001 0.000 0.170 222 K C -0.041 176.751 176.600 0.320 0.000 1.106 222 K CA -0.030 56.376 56.287 0.198 0.000 0.864 222 K CB 0.174 32.776 32.500 0.169 0.000 1.047 222 K HN 0.357 nan 8.250 nan 0.000 0.609 223 N N -0.961 117.889 118.700 0.250 0.000 2.160 223 N HA 0.039 4.780 4.740 0.001 0.000 0.226 223 N C -0.693 174.987 175.510 0.283 0.000 1.256 223 N CA -0.452 52.756 53.050 0.264 0.000 0.890 223 N CB 0.978 39.364 38.487 -0.170 0.000 1.116 223 N HN -0.122 nan 8.380 nan 0.000 0.517 224 T N 0.749 115.383 114.554 0.134 0.000 2.879 224 T HA 0.239 4.590 4.350 0.001 0.000 0.290 224 T C -1.075 173.403 174.700 -0.370 0.000 0.993 224 T CA -0.526 61.521 62.100 -0.088 0.000 0.975 224 T CB 1.868 70.719 68.868 -0.029 0.000 0.981 224 T HN 0.222 nan 8.240 nan 0.000 0.439 225 c N 5.834 124.056 118.600 -0.631 0.000 2.256 225 c HA 0.431 5.002 4.570 0.001 0.000 0.333 225 c C 0.247 174.194 174.090 -0.239 0.000 1.183 225 c CA -0.934 54.999 56.329 -0.659 0.000 1.692 225 c CB -1.409 40.654 42.510 -0.746 0.000 2.274 225 c HN 0.620 nan 8.230 nan 0.000 0.509 226 K N 5.919 126.237 120.400 -0.136 0.000 2.298 226 K HA 0.455 4.776 4.320 0.001 0.000 0.280 226 K C -0.257 176.327 176.600 -0.026 0.000 1.032 226 K CA 0.153 56.406 56.287 -0.057 0.000 0.958 226 K CB 0.743 33.226 32.500 -0.027 0.000 0.978 226 K HN 0.720 nan 8.250 nan 0.000 0.472 227 L N 2.481 123.707 121.223 0.004 0.000 2.330 227 L HA 0.466 4.807 4.340 0.001 0.000 0.271 227 L C -0.309 176.602 176.870 0.068 0.000 1.013 227 L CA -1.473 53.396 54.840 0.047 0.000 0.816 227 L CB 1.174 43.277 42.059 0.073 0.000 1.287 227 L HN 0.289 nan 8.230 nan 0.000 0.435 228 L N 2.852 124.135 121.223 0.099 0.000 2.276 228 L HA 0.520 4.861 4.340 0.001 0.000 0.286 228 L C -0.732 176.248 176.870 0.183 0.000 1.024 228 L CA -0.167 54.740 54.840 0.112 0.000 0.826 228 L CB 1.445 43.559 42.059 0.091 0.000 1.211 228 L HN 0.271 nan 8.230 nan 0.000 0.422 229 V N 6.115 126.135 119.914 0.177 0.000 2.394 229 V HA 0.534 4.655 4.120 0.001 0.000 0.282 229 V C -0.251 175.969 176.094 0.210 0.000 1.031 229 V CA -0.523 61.920 62.300 0.239 0.000 0.881 229 V CB 1.744 33.666 31.823 0.165 0.000 0.982 229 V HN 0.558 nan 8.190 nan 0.000 0.451 230 V N 4.155 124.220 119.914 0.251 0.000 2.448 230 V HA 0.757 4.878 4.120 0.001 0.000 0.295 230 V C 0.230 176.406 176.094 0.137 0.000 1.025 230 V CA -0.634 61.793 62.300 0.211 0.000 0.859 230 V CB 1.775 33.789 31.823 0.318 0.000 0.988 230 V HN 0.938 nan 8.190 nan 0.000 0.431 231 A N 3.633 126.519 122.820 0.109 0.000 2.267 231 A HA 0.700 5.021 4.320 0.001 0.000 0.315 231 A C -0.101 177.604 177.584 0.201 0.000 1.297 231 A CA -0.673 51.402 52.037 0.063 0.000 0.865 231 A CB 0.320 19.354 19.000 0.057 0.000 1.165 231 A HN 0.926 nan 8.150 nan 0.000 0.513 232 D N 1.523 122.060 120.400 0.229 0.000 2.414 232 D HA -0.040 4.601 4.640 0.001 0.000 0.251 232 D C 1.348 177.790 176.300 0.236 0.000 1.252 232 D CA 0.177 54.322 54.000 0.243 0.000 0.999 232 D CB 0.091 41.022 40.800 0.218 0.000 1.093 232 D HN 0.675 nan 8.370 nan 0.000 0.515 233 H N -0.214 118.969 119.070 0.188 0.000 2.456 233 H HA -0.048 4.508 4.556 0.001 0.000 0.296 233 H C 1.344 176.814 175.328 0.237 0.000 1.079 233 H CA 1.080 57.241 56.048 0.188 0.000 1.322 233 H CB -0.088 29.742 29.762 0.113 0.000 1.388 233 H HN 0.377 nan 8.280 nan 0.000 0.538 234 R N -0.325 119.962 120.500 -0.355 0.000 2.073 234 R HA -0.065 4.276 4.340 0.001 0.000 0.229 234 R C 2.313 178.721 176.300 0.179 0.000 1.120 234 R CA 1.302 57.386 56.100 -0.027 0.000 0.967 234 R CB -0.571 29.739 30.300 0.016 0.000 0.862 234 R HN 0.253 nan 8.270 nan 0.000 0.436 235 F N 0.815 120.817 119.950 0.087 0.000 2.134 235 F HA -0.249 4.279 4.527 0.001 0.000 0.299 235 F C 2.334 178.140 175.800 0.009 0.000 1.097 235 F CA 1.285 59.329 58.000 0.073 0.000 1.264 235 F CB -0.286 38.784 39.000 0.117 0.000 1.001 235 F HN -0.050 nan 8.300 nan 0.000 0.479 236 Y N 1.067 121.466 120.300 0.166 0.000 2.128 236 Y HA -0.256 4.295 4.550 0.001 0.000 0.284 236 Y C 2.749 178.574 175.900 -0.126 0.000 1.154 236 Y CA 2.317 60.454 58.100 0.062 0.000 1.149 236 Y CB -0.600 37.916 38.460 0.092 0.000 0.976 236 Y HN 0.055 nan 8.280 nan 0.000 0.505 237 R N -1.584 118.798 120.500 -0.196 0.000 2.073 237 R HA -0.145 4.195 4.340 0.001 0.000 0.229 237 R C 1.551 177.420 176.300 -0.718 0.000 1.120 237 R CA 1.791 57.588 56.100 -0.505 0.000 0.967 237 R CB -0.448 29.516 30.300 -0.560 0.000 0.862 237 R HN 0.407 nan 8.270 nan 0.000 0.436 238 Y N -1.298 118.731 120.300 -0.453 0.000 2.509 238 Y HA 0.154 4.705 4.550 0.002 0.000 0.270 238 Y C 1.894 177.285 175.900 -0.849 0.000 1.103 238 Y CA 0.288 57.960 58.100 -0.714 0.000 1.278 238 Y CB 0.430 38.199 38.460 -1.151 0.000 1.087 238 Y HN 0.011 nan 8.280 nan 0.000 0.542 239 M N -1.705 117.419 119.600 -0.793 0.000 2.730 239 M HA 0.289 4.770 4.480 0.001 0.000 0.258 239 M C 2.051 177.994 176.300 -0.596 0.000 1.279 239 M CA 0.880 55.638 55.300 -0.902 0.000 1.183 239 M CB -0.994 30.520 32.600 -1.810 0.000 1.291 239 M HN 0.214 nan 8.290 nan 0.000 0.518 240 G N -0.218 108.280 108.800 -0.502 0.000 2.985 240 G HA2 -0.047 3.914 3.960 0.001 0.000 0.209 240 G HA3 -0.047 3.914 3.960 0.001 0.000 0.209 240 G C 0.630 175.298 174.900 -0.388 0.000 1.165 240 G CA -0.127 44.773 45.100 -0.333 0.000 0.776 240 G HN 0.387 nan 8.290 nan 0.000 0.541 241 R N -0.992 119.264 120.500 -0.407 0.000 3.758 241 R HA -0.197 4.144 4.340 0.001 0.000 0.299 241 R C 1.452 177.507 176.300 -0.407 0.000 1.182 241 R CA 0.971 56.868 56.100 -0.339 0.000 0.809 241 R CB -2.285 27.883 30.300 -0.220 0.000 1.249 241 R HN 1.325 nan 8.270 nan 0.000 0.497 242 G N -0.157 108.234 108.800 -0.680 0.000 2.179 242 G HA2 -0.328 3.633 3.960 0.001 0.000 0.257 242 G HA3 -0.328 3.633 3.960 0.001 0.000 0.257 242 G C -0.154 174.333 174.900 -0.688 0.000 1.010 242 G CA 0.867 45.457 45.100 -0.850 0.000 0.736 242 G HN 0.525 nan 8.290 nan 0.000 0.513 243 E N -0.825 119.013 120.200 -0.604 0.000 2.248 243 E HA 0.399 4.750 4.350 0.001 0.000 0.267 243 E C 0.718 177.329 176.600 0.018 0.000 0.877 243 E CA -0.732 55.568 56.400 -0.168 0.000 0.759 243 E CB 1.489 31.127 29.700 -0.104 0.000 1.182 243 E HN 0.322 nan 8.360 nan 0.000 0.418 244 E N 0.992 121.325 120.200 0.221 0.000 2.047 244 E HA -0.187 4.164 4.350 0.001 0.000 0.191 244 E C 1.924 178.607 176.600 0.138 0.000 0.987 244 E CA 1.662 58.213 56.400 0.252 0.000 0.799 244 E CB 0.016 29.827 29.700 0.185 0.000 0.752 244 E HN 0.509 nan 8.360 nan 0.000 0.449 245 S N 1.034 116.785 115.700 0.085 0.000 2.353 245 S HA -0.204 4.267 4.470 0.001 0.000 0.222 245 S C 2.231 176.867 174.600 0.061 0.000 1.035 245 S CA 1.843 60.079 58.200 0.061 0.000 1.025 245 S CB -0.976 62.247 63.200 0.038 0.000 0.902 245 S HN 0.128 nan 8.310 nan 0.000 0.440 246 T N 1.983 116.559 114.554 0.037 0.000 2.746 246 T HA -0.085 4.265 4.350 0.001 0.000 0.267 246 T C 2.040 176.794 174.700 0.089 0.000 1.039 246 T CA 1.915 64.036 62.100 0.034 0.000 1.142 246 T CB -1.093 67.755 68.868 -0.033 0.000 0.866 246 T HN 0.586 nan 8.240 nan 0.000 0.444 247 T N 2.232 116.845 114.554 0.099 0.000 2.674 247 T HA -0.145 4.206 4.350 0.001 0.000 0.265 247 T C 2.537 177.372 174.700 0.225 0.000 1.039 247 T CA 1.998 64.225 62.100 0.212 0.000 1.150 247 T CB -0.789 68.259 68.868 0.300 0.000 0.864 247 T HN 0.709 nan 8.240 nan 0.000 0.427 248 T N 1.213 115.858 114.554 0.153 0.000 2.821 248 T HA -0.087 4.264 4.350 0.001 0.000 0.267 248 T C 1.909 176.661 174.700 0.087 0.000 1.046 248 T CA 0.988 63.148 62.100 0.100 0.000 1.139 248 T CB -0.430 68.484 68.868 0.075 0.000 0.871 248 T HN 0.182 nan 8.240 nan 0.000 0.454 249 N N 0.750 119.507 118.700 0.094 0.000 2.104 249 N HA -0.097 4.644 4.740 0.001 0.000 0.190 249 N C 1.547 177.105 175.510 0.080 0.000 1.024 249 N CA 1.447 54.538 53.050 0.068 0.000 0.853 249 N CB -0.651 37.871 38.487 0.059 0.000 1.008 249 N HN 0.565 nan 8.380 nan 0.000 0.424 250 Y N 1.808 122.125 120.300 0.028 0.000 2.097 250 Y HA -0.111 4.440 4.550 0.001 0.000 0.282 250 Y C 2.275 178.165 175.900 -0.016 0.000 1.152 250 Y CA 1.445 59.569 58.100 0.041 0.000 1.136 250 Y CB -0.518 38.014 38.460 0.121 0.000 0.975 250 Y HN -0.038 nan 8.280 nan 0.000 0.498 251 L N -0.491 120.848 121.223 0.193 0.000 2.046 251 L HA -0.233 4.108 4.340 0.001 0.000 0.208 251 L C 2.463 179.262 176.870 -0.119 0.000 1.077 251 L CA 1.409 56.186 54.840 -0.105 0.000 0.747 251 L CB -0.602 41.291 42.059 -0.276 0.000 0.896 251 L HN 0.281 nan 8.230 nan 0.000 0.432 252 I N -0.276 120.262 120.570 -0.054 0.000 2.179 252 I HA -0.279 3.892 4.170 0.001 0.000 0.242 252 I C 2.521 178.602 176.117 -0.061 0.000 1.088 252 I CA 1.449 62.723 61.300 -0.044 0.000 1.357 252 I CB -0.276 37.714 38.000 -0.016 0.000 1.051 252 I HN 0.299 nan 8.210 nan 0.000 0.409 253 E N 0.595 120.745 120.200 -0.085 0.000 2.106 253 E HA -0.223 4.128 4.350 0.001 0.000 0.192 253 E C 2.240 178.766 176.600 -0.125 0.000 0.984 253 E CA 0.968 57.307 56.400 -0.103 0.000 0.806 253 E CB -0.082 29.544 29.700 -0.124 0.000 0.750 253 E HN 0.467 nan 8.360 nan 0.000 0.458 254 L N 1.096 122.208 121.223 -0.184 0.000 1.976 254 L HA -0.202 4.139 4.340 0.001 0.000 0.209 254 L C 2.244 179.093 176.870 -0.035 0.000 1.071 254 L CA 1.142 55.901 54.840 -0.134 0.000 0.746 254 L CB -0.146 41.830 42.059 -0.138 0.000 0.890 254 L HN 0.096 nan 8.230 nan 0.000 0.432 255 I N 0.409 120.959 120.570 -0.034 0.000 2.264 255 I HA -0.316 3.855 4.170 0.001 0.000 0.248 255 I C 2.229 178.346 176.117 0.001 0.000 1.111 255 I CA 1.855 63.155 61.300 0.000 0.000 1.382 255 I CB -1.483 36.512 38.000 -0.009 0.000 1.060 255 I HN 0.488 nan 8.210 nan 0.000 0.418 256 D N 0.832 121.224 120.400 -0.013 0.000 2.097 256 D HA -0.184 4.457 4.640 0.001 0.000 0.195 256 D C 2.371 178.677 176.300 0.011 0.000 0.989 256 D CA 1.344 55.342 54.000 -0.003 0.000 0.827 256 D CB 0.064 40.855 40.800 -0.015 0.000 0.966 256 D HN 0.173 nan 8.370 nan 0.000 0.456 257 R N -0.276 120.224 120.500 0.000 0.000 2.096 257 R HA -0.066 4.275 4.340 0.001 0.000 0.235 257 R C 2.392 178.723 176.300 0.051 0.000 1.127 257 R CA 1.029 57.136 56.100 0.012 0.000 0.968 257 R CB -0.294 30.000 30.300 -0.010 0.000 0.861 257 R HN 0.190 nan 8.270 nan 0.000 0.440 258 V N 1.232 121.190 119.914 0.072 0.000 2.358 258 V HA -0.226 3.894 4.120 0.001 0.000 0.246 258 V C 1.879 178.105 176.094 0.220 0.000 1.047 258 V CA 2.056 64.446 62.300 0.150 0.000 1.035 258 V CB -0.502 31.402 31.823 0.135 0.000 0.658 258 V HN 0.294 nan 8.190 nan 0.000 0.452 259 D N 0.314 120.786 120.400 0.119 0.000 2.149 259 D HA -0.221 4.420 4.640 0.001 0.000 0.198 259 D C 1.761 178.154 176.300 0.155 0.000 0.990 259 D CA 1.464 55.536 54.000 0.120 0.000 0.839 259 D CB -0.152 40.678 40.800 0.049 0.000 0.948 259 D HN 0.398 nan 8.370 nan 0.000 0.460 260 D N -0.246 120.215 120.400 0.101 0.000 2.149 260 D HA -0.139 4.501 4.640 0.001 0.000 0.198 260 D C 2.247 178.595 176.300 0.080 0.000 0.990 260 D CA 0.650 54.693 54.000 0.071 0.000 0.839 260 D CB -0.186 40.635 40.800 0.035 0.000 0.948 260 D HN 0.410 nan 8.370 nan 0.000 0.460 261 I N -0.126 120.509 120.570 0.109 0.000 2.163 261 I HA -0.291 3.880 4.170 0.001 0.000 0.240 261 I C 2.210 178.369 176.117 0.071 0.000 1.081 261 I CA 0.966 62.298 61.300 0.053 0.000 1.353 261 I CB -0.332 37.675 38.000 0.011 0.000 1.054 261 I HN -0.022 nan 8.210 nan 0.000 0.407 262 Y N 1.087 121.468 120.300 0.135 0.000 2.114 262 Y HA -0.207 4.344 4.550 0.001 0.000 0.284 262 Y C 2.825 178.811 175.900 0.145 0.000 1.143 262 Y CA 1.452 59.677 58.100 0.208 0.000 1.135 262 Y CB -0.525 38.026 38.460 0.151 0.000 0.980 262 Y HN -0.010 nan 8.280 nan 0.000 0.499 263 R N 0.038 120.690 120.500 0.253 0.000 2.103 263 R HA -0.180 4.161 4.340 0.001 0.000 0.242 263 R C 1.358 177.674 176.300 0.026 0.000 1.142 263 R CA 1.579 57.764 56.100 0.140 0.000 0.960 263 R CB -0.491 29.863 30.300 0.091 0.000 0.858 263 R HN 0.409 nan 8.270 nan 0.000 0.439 264 N N 0.327 119.019 118.700 -0.013 0.000 2.461 264 N HA -0.028 4.713 4.740 0.001 0.000 0.188 264 N C -0.196 175.215 175.510 -0.165 0.000 1.134 264 N CA 0.534 53.541 53.050 -0.070 0.000 0.878 264 N CB 0.367 38.825 38.487 -0.049 0.000 0.972 264 N HN 0.082 nan 8.380 nan 0.000 0.456 265 T N 0.951 115.332 114.554 -0.288 0.000 2.743 265 T HA 0.421 4.772 4.350 0.001 0.000 0.293 265 T C 0.214 174.447 174.700 -0.778 0.000 0.945 265 T CA -0.572 61.171 62.100 -0.596 0.000 1.030 265 T CB 1.509 69.760 68.868 -1.027 0.000 0.912 265 T HN 0.072 nan 8.240 nan 0.000 0.483 266 A N 3.293 125.801 122.820 -0.521 0.000 2.506 266 A HA 0.346 4.667 4.320 0.001 0.000 0.320 266 A C 0.686 178.069 177.584 -0.335 0.000 1.424 266 A CA -0.822 51.016 52.037 -0.332 0.000 1.044 266 A CB -0.282 18.627 19.000 -0.151 0.000 1.140 266 A HN 1.119 nan 8.150 nan 0.000 0.538 267 W N 1.139 122.504 121.300 0.108 0.000 2.424 267 W HA -0.126 4.535 4.660 0.001 0.000 0.264 267 W C 0.959 177.304 176.519 -0.290 0.000 1.229 267 W CA 1.116 58.470 57.345 0.016 0.000 1.208 267 W CB 0.165 29.777 29.460 0.254 0.000 1.127 267 W HN 0.828 nan 8.180 nan 0.000 0.588 268 D N -2.141 118.135 120.400 -0.206 0.000 2.479 268 D HA -0.007 4.633 4.640 0.001 0.000 0.218 268 D C 0.488 176.698 176.300 -0.149 0.000 1.177 268 D CA -0.022 53.744 54.000 -0.390 0.000 0.830 268 D CB -1.024 39.400 40.800 -0.627 0.000 1.014 268 D HN -0.015 nan 8.370 nan 0.000 0.503 269 N N -0.535 118.106 118.700 -0.099 0.000 2.778 269 N HA -0.202 4.539 4.740 0.001 0.000 0.249 269 N C 0.438 175.923 175.510 -0.040 0.000 1.069 269 N CA 1.076 54.085 53.050 -0.068 0.000 0.831 269 N CB -1.087 37.368 38.487 -0.054 0.000 1.142 269 N HN 0.554 nan 8.380 nan 0.000 0.573 270 A N -0.007 122.800 122.820 -0.022 0.000 3.245 270 A HA 0.748 5.069 4.320 0.001 0.000 0.202 270 A C 1.450 179.052 177.584 0.031 0.000 1.796 270 A CA 0.744 52.788 52.037 0.011 0.000 1.861 270 A CB -0.437 18.580 19.000 0.029 0.000 1.445 270 A HN 0.203 nan 8.150 nan 0.000 0.438 271 G N -1.384 107.462 108.800 0.078 0.000 3.453 271 G HA2 0.354 4.315 3.960 0.001 0.000 0.263 271 G HA3 0.354 4.315 3.960 0.001 0.000 0.263 271 G C -0.289 174.689 174.900 0.130 0.000 1.060 271 G CA -0.041 45.102 45.100 0.073 0.000 0.793 271 G HN 0.289 nan 8.290 nan 0.000 0.532 272 F N 3.338 123.307 119.950 0.031 0.000 2.652 272 F HA 0.400 4.927 4.527 0.001 0.000 0.352 272 F C 0.914 176.826 175.800 0.186 0.000 1.259 272 F CA -0.789 57.295 58.000 0.139 0.000 1.249 272 F CB -0.274 38.804 39.000 0.130 0.000 1.628 272 F HN 0.140 nan 8.300 nan 0.000 0.654 273 K N 0.552 120.903 120.400 -0.082 0.000 2.213 273 K HA 0.856 5.177 4.320 0.001 0.000 0.254 273 K C 0.438 176.964 176.600 -0.124 0.000 1.062 273 K CA -0.723 55.520 56.287 -0.075 0.000 0.884 273 K CB 1.286 33.719 32.500 -0.113 0.000 1.437 273 K HN 0.191 nan 8.250 nan 0.000 0.464 274 G N -0.908 107.867 108.800 -0.041 0.000 2.179 274 G HA2 -0.215 3.746 3.960 0.001 0.000 0.220 274 G HA3 -0.215 3.746 3.960 0.001 0.000 0.220 274 G C -0.832 174.031 174.900 -0.063 0.000 0.990 274 G CA -0.102 44.940 45.100 -0.097 0.000 0.646 274 G HN 0.448 nan 8.290 nan 0.000 0.517 275 Y N 1.150 121.587 120.300 0.228 0.000 2.316 275 Y HA 0.521 5.072 4.550 0.002 0.000 0.331 275 Y C 1.179 177.284 175.900 0.341 0.000 1.083 275 Y CA 0.761 59.066 58.100 0.342 0.000 1.206 275 Y CB 1.645 40.432 38.460 0.545 0.000 1.195 275 Y HN 0.373 nan 8.280 nan 0.000 0.497 276 G N 2.579 111.586 108.800 0.345 0.000 2.947 276 G HA2 0.708 4.669 3.960 0.001 0.000 0.293 276 G HA3 0.708 4.669 3.960 0.001 0.000 0.293 276 G C -1.490 173.429 174.900 0.033 0.000 1.243 276 G CA -0.946 44.271 45.100 0.196 0.000 0.802 276 G HN 0.675 nan 8.290 nan 0.000 0.560 277 I N -3.002 117.542 120.570 -0.043 0.000 2.769 277 I HA 0.799 4.970 4.170 0.001 0.000 0.298 277 I C -1.329 174.759 176.117 -0.049 0.000 1.128 277 I CA -0.978 60.269 61.300 -0.089 0.000 1.031 277 I CB 2.486 40.394 38.000 -0.154 0.000 1.235 277 I HN 0.459 nan 8.210 nan 0.000 0.423 278 Q N 4.239 124.012 119.800 -0.045 0.000 2.377 278 Q HA 0.577 4.918 4.340 0.001 0.000 0.279 278 Q C -1.372 174.620 176.000 -0.012 0.000 1.049 278 Q CA -0.877 54.913 55.803 -0.022 0.000 0.825 278 Q CB 3.507 32.236 28.738 -0.016 0.000 1.401 278 Q HN 0.633 nan 8.270 nan 0.000 0.404 279 I N 1.563 122.133 120.570 0.000 0.000 2.441 279 I HA 0.018 4.189 4.170 0.001 0.000 0.287 279 I C 1.254 177.378 176.117 0.013 0.000 1.049 279 I CA 0.424 61.733 61.300 0.014 0.000 1.381 279 I CB 0.841 38.849 38.000 0.014 0.000 1.409 279 I HN 0.830 nan 8.210 nan 0.000 0.523 280 E N 4.747 124.958 120.200 0.019 0.000 2.201 280 E HA 0.043 4.394 4.350 0.001 0.000 0.193 280 E C 0.378 176.992 176.600 0.023 0.000 0.957 280 E CA 0.320 56.729 56.400 0.016 0.000 0.858 280 E CB 0.708 30.416 29.700 0.013 0.000 0.816 280 E HN 0.685 nan 8.360 nan 0.000 0.475 281 Q N 0.345 120.166 119.800 0.035 0.000 2.353 281 Q HA 0.378 4.719 4.340 0.001 0.000 0.275 281 Q C -1.819 174.215 176.000 0.057 0.000 1.029 281 Q CA -0.531 55.296 55.803 0.041 0.000 0.848 281 Q CB 1.735 30.498 28.738 0.041 0.000 1.390 281 Q HN 0.116 nan 8.270 nan 0.000 0.401 282 I N 3.433 124.035 120.570 0.053 0.000 2.411 282 I HA 0.430 4.601 4.170 0.001 0.000 0.284 282 I C -0.415 175.745 176.117 0.071 0.000 1.012 282 I CA -0.619 60.718 61.300 0.061 0.000 1.119 282 I CB 1.678 39.702 38.000 0.040 0.000 1.261 282 I HN 0.493 nan 8.210 nan 0.000 0.448 283 R N 7.374 127.933 120.500 0.097 0.000 2.254 283 R HA 0.615 4.956 4.340 0.001 0.000 0.318 283 R C -1.198 175.163 176.300 0.101 0.000 1.031 283 R CA -0.316 55.846 56.100 0.104 0.000 0.905 283 R CB 0.791 31.180 30.300 0.148 0.000 1.050 283 R HN 0.591 nan 8.270 nan 0.000 0.456 284 I N 6.724 127.331 120.570 0.061 0.000 2.390 284 I HA 0.210 4.381 4.170 0.001 0.000 0.283 284 I C -0.495 175.590 176.117 -0.053 0.000 1.016 284 I CA -0.587 60.730 61.300 0.028 0.000 1.151 284 I CB 1.556 39.563 38.000 0.013 0.000 1.293 284 I HN 0.444 nan 8.210 nan 0.000 0.458 285 L N 7.298 128.516 121.223 -0.007 0.000 2.268 285 L HA 0.353 4.694 4.340 0.001 0.000 0.289 285 L C 1.196 177.967 176.870 -0.165 0.000 1.064 285 L CA -0.406 54.415 54.840 -0.032 0.000 0.824 285 L CB 0.549 42.659 42.059 0.086 0.000 1.202 285 L HN 0.630 nan 8.230 nan 0.000 0.433 286 K N 1.147 121.331 120.400 -0.359 0.000 2.296 286 K HA 0.004 4.325 4.320 0.001 0.000 0.200 286 K C 0.730 177.258 176.600 -0.121 0.000 1.048 286 K CA 0.545 56.473 56.287 -0.599 0.000 0.966 286 K CB 0.207 32.359 32.500 -0.581 0.000 0.754 286 K HN 0.697 nan 8.250 nan 0.000 0.466 287 S N 0.357 116.019 115.700 -0.063 0.000 2.627 287 S HA 0.456 4.926 4.470 0.001 0.000 0.283 287 S C -2.974 171.551 174.600 -0.127 0.000 1.127 287 S CA -1.834 56.337 58.200 -0.047 0.000 0.863 287 S CB 2.280 65.439 63.200 -0.070 0.000 1.121 287 S HN -0.192 nan 8.310 nan 0.000 0.479 288 P HA 0.180 nan 4.420 nan 0.000 0.271 288 P C -0.990 176.164 177.300 -0.244 0.000 1.218 288 P CA -0.173 62.607 63.100 -0.533 0.000 0.780 288 P CB 0.397 31.645 31.700 -0.753 0.000 0.901 289 Q N 2.135 121.813 119.800 -0.203 0.000 2.281 289 Q HA 0.069 4.409 4.340 0.001 0.000 0.267 289 Q C -0.252 175.651 176.000 -0.161 0.000 1.053 289 Q CA 0.508 56.157 55.803 -0.256 0.000 0.905 289 Q CB -0.097 28.313 28.738 -0.547 0.000 1.195 289 Q HN 0.304 nan 8.270 nan 0.000 0.398 290 E N 2.234 122.355 120.200 -0.131 0.000 2.360 290 E HA 0.305 4.656 4.350 0.001 0.000 0.269 290 E C -0.653 175.915 176.600 -0.053 0.000 1.022 290 E CA -0.273 56.083 56.400 -0.074 0.000 0.887 290 E CB 0.858 30.522 29.700 -0.059 0.000 0.990 290 E HN 0.556 nan 8.360 nan 0.000 0.426 291 V N -0.278 119.629 119.914 -0.013 0.000 2.962 291 V HA 0.489 4.610 4.120 0.001 0.000 0.313 291 V C -0.530 175.575 176.094 0.018 0.000 1.099 291 V CA -1.271 61.038 62.300 0.015 0.000 0.971 291 V CB 1.800 33.654 31.823 0.052 0.000 1.028 291 V HN 0.495 nan 8.190 nan 0.000 0.430 292 K N 2.043 122.457 120.400 0.024 0.000 2.154 292 K HA 0.468 4.789 4.320 0.001 0.000 0.264 292 K C -2.626 173.989 176.600 0.025 0.000 1.008 292 K CA -1.526 54.774 56.287 0.021 0.000 0.937 292 K CB 0.316 32.830 32.500 0.023 0.000 1.002 292 K HN 0.513 nan 8.250 nan 0.000 0.469 293 P HA -0.094 nan 4.420 nan 0.000 0.261 293 P C 0.529 177.844 177.300 0.026 0.000 1.183 293 P CA 1.116 64.229 63.100 0.022 0.000 0.761 293 P CB 0.373 32.082 31.700 0.016 0.000 0.785 294 G N 1.778 110.598 108.800 0.032 0.000 2.199 294 G HA2 -0.253 3.708 3.960 0.001 0.000 0.254 294 G HA3 -0.253 3.708 3.960 0.001 0.000 0.254 294 G C 0.132 175.050 174.900 0.030 0.000 0.982 294 G CA 0.139 45.260 45.100 0.035 0.000 0.632 294 G HN 0.665 nan 8.290 nan 0.000 0.529 295 E N 0.952 121.172 120.200 0.033 0.000 2.204 295 E HA 0.618 4.968 4.350 0.001 0.000 0.276 295 E C 0.204 176.832 176.600 0.047 0.000 0.974 295 E CA -0.759 55.661 56.400 0.034 0.000 0.815 295 E CB 0.640 30.370 29.700 0.051 0.000 1.119 295 E HN 0.509 nan 8.360 nan 0.000 0.393 296 K N 2.946 123.368 120.400 0.037 0.000 2.395 296 K HA 0.471 4.792 4.320 0.001 0.000 0.247 296 K C -1.051 175.692 176.600 0.239 0.000 0.973 296 K CA -0.990 55.352 56.287 0.091 0.000 0.828 296 K CB 2.017 34.453 32.500 -0.107 0.000 1.272 296 K HN 0.526 nan 8.250 nan 0.000 0.439 297 H N 1.398 120.616 119.070 0.247 0.000 3.038 297 H HA 0.035 4.592 4.556 0.001 0.000 0.362 297 H C -0.249 175.271 175.328 0.320 0.000 1.167 297 H CA -0.701 55.491 56.048 0.239 0.000 1.197 297 H CB 1.246 31.071 29.762 0.106 0.000 1.840 297 H HN 0.830 nan 8.280 nan 0.000 0.540 298 Y N 3.325 123.626 120.300 0.000 0.000 2.384 298 Y HA -0.147 4.404 4.550 0.001 0.000 0.289 298 Y C 1.116 177.147 175.900 0.219 0.000 1.152 298 Y CA 1.736 59.786 58.100 -0.083 0.000 1.258 298 Y CB -0.295 38.062 38.460 -0.172 0.000 0.979 298 Y HN 0.376 nan 8.280 nan 0.000 0.549 299 N N 0.970 119.620 118.700 -0.083 0.000 2.235 299 N HA 0.088 4.829 4.740 0.001 0.000 0.209 299 N C 0.146 175.808 175.510 0.253 0.000 1.122 299 N CA -0.125 52.969 53.050 0.074 0.000 0.845 299 N CB -0.255 38.123 38.487 -0.182 0.000 1.004 299 N HN 0.571 nan 8.380 nan 0.000 0.499 300 M N -1.758 118.045 119.600 0.339 0.000 2.198 300 M HA 0.358 4.839 4.480 0.001 0.000 0.315 300 M C 1.216 177.685 176.300 0.282 0.000 1.134 300 M CA 0.004 55.442 55.300 0.231 0.000 1.171 300 M CB 0.852 33.610 32.600 0.262 0.000 1.413 300 M HN -0.078 nan 8.290 nan 0.000 0.467 301 A N 1.246 124.130 122.820 0.107 0.000 1.902 301 A HA 0.001 4.321 4.320 0.001 0.000 0.217 301 A C 0.966 178.686 177.584 0.227 0.000 1.181 301 A CA 1.163 53.277 52.037 0.130 0.000 0.623 301 A CB -0.334 18.679 19.000 0.022 0.000 0.818 301 A HN 0.776 nan 8.150 nan 0.000 0.443 302 K N 1.126 121.621 120.400 0.158 0.000 2.154 302 K HA 0.432 4.753 4.320 0.001 0.000 0.264 302 K C -0.076 176.559 176.600 0.057 0.000 1.008 302 K CA -0.107 56.237 56.287 0.095 0.000 0.937 302 K CB 0.903 33.420 32.500 0.029 0.000 1.002 302 K HN 0.221 nan 8.250 nan 0.000 0.469 303 S N 0.948 116.624 115.700 -0.039 0.000 2.603 303 S HA 0.288 4.759 4.470 0.001 0.000 0.268 303 S C -0.667 173.600 174.600 -0.555 0.000 1.317 303 S CA -0.410 57.637 58.200 -0.255 0.000 1.012 303 S CB 0.286 63.450 63.200 -0.060 0.000 0.926 303 S HN 0.504 nan 8.310 nan 0.000 0.539 304 Y N 2.524 122.075 120.300 -1.249 0.000 2.492 304 Y HA 0.431 4.983 4.550 0.004 0.000 0.346 304 Y C -2.277 173.333 175.900 -0.483 0.000 0.997 304 Y CA -2.094 55.421 58.100 -0.975 0.000 1.025 304 Y CB 2.135 39.654 38.460 -1.568 0.000 1.263 304 Y HN 0.387 nan 8.280 nan 0.000 0.454 305 P HA -0.021 nan 4.420 nan 0.000 0.245 305 P C -0.462 176.468 177.300 -0.616 0.000 1.206 305 P CA 0.723 63.080 63.100 -1.239 0.000 0.781 305 P CB 0.475 31.609 31.700 -0.943 0.000 0.994 306 N N 1.615 120.103 118.700 -0.354 0.000 2.546 306 N HA 0.023 4.763 4.740 0.001 0.000 0.238 306 N C 1.064 176.474 175.510 -0.167 0.000 0.984 306 N CA -0.152 52.770 53.050 -0.214 0.000 0.935 306 N CB 0.793 39.201 38.487 -0.131 0.000 1.122 306 N HN 0.120 nan 8.380 nan 0.000 0.510 307 E N 1.776 121.884 120.200 -0.153 0.000 2.409 307 E HA -0.120 4.230 4.350 0.001 0.000 0.198 307 E C 0.103 176.671 176.600 -0.053 0.000 1.024 307 E CA 1.045 57.387 56.400 -0.097 0.000 0.861 307 E CB 0.100 29.756 29.700 -0.072 0.000 0.788 307 E HN 0.590 nan 8.360 nan 0.000 0.521 308 E N 0.917 121.084 120.200 -0.055 0.000 2.442 308 E HA 0.040 4.391 4.350 0.001 0.000 0.195 308 E C 0.123 176.707 176.600 -0.026 0.000 1.030 308 E CA 0.185 56.565 56.400 -0.033 0.000 0.869 308 E CB 0.275 29.955 29.700 -0.033 0.000 0.857 308 E HN 0.239 nan 8.360 nan 0.000 0.505 309 K N 0.827 121.207 120.400 -0.033 0.000 2.098 309 K HA 0.040 4.360 4.320 0.001 0.000 0.257 309 K C 0.442 177.035 176.600 -0.011 0.000 0.999 309 K CA -0.191 56.083 56.287 -0.021 0.000 0.924 309 K CB 0.903 33.393 32.500 -0.016 0.000 1.028 309 K HN -0.170 nan 8.250 nan 0.000 0.466 310 D N 0.248 120.636 120.400 -0.021 0.000 2.224 310 D HA -0.030 4.611 4.640 0.001 0.000 0.205 310 D C -0.287 176.001 176.300 -0.020 0.000 0.965 310 D CA 0.737 54.717 54.000 -0.033 0.000 0.852 310 D CB 0.391 41.140 40.800 -0.085 0.000 0.947 310 D HN 0.530 nan 8.370 nan 0.000 0.494 311 A N -1.266 121.555 122.820 0.001 0.000 2.485 311 A HA 0.547 4.868 4.320 0.001 0.000 0.292 311 A C -1.274 176.464 177.584 0.257 0.000 1.147 311 A CA -0.835 51.245 52.037 0.071 0.000 0.750 311 A CB 0.398 19.297 19.000 -0.167 0.000 1.331 311 A HN 0.173 nan 8.150 nan 0.000 0.419 312 W N 0.242 121.650 121.300 0.181 0.000 2.049 312 W HA 0.397 5.057 4.660 0.001 0.000 0.356 312 W C 0.458 177.147 176.519 0.284 0.000 1.323 312 W CA 0.970 58.467 57.345 0.253 0.000 1.336 312 W CB 0.412 30.057 29.460 0.308 0.000 1.176 312 W HN 0.776 nan 8.180 nan 0.000 0.623 313 D N 0.446 121.131 120.400 0.475 0.000 2.383 313 D HA 0.021 4.661 4.640 0.001 0.000 0.252 313 D C 0.889 177.335 176.300 0.243 0.000 1.166 313 D CA -0.037 54.127 54.000 0.272 0.000 0.879 313 D CB 1.434 42.350 40.800 0.194 0.000 1.164 313 D HN 0.193 nan 8.370 nan 0.000 0.462 314 V N 4.755 124.636 119.914 -0.055 0.000 2.332 314 V HA -0.238 3.883 4.120 0.001 0.000 0.248 314 V C 2.171 178.126 176.094 -0.232 0.000 1.055 314 V CA 2.377 64.409 62.300 -0.447 0.000 1.038 314 V CB -0.516 30.705 31.823 -1.004 0.000 0.651 314 V HN 0.770 nan 8.190 nan 0.000 0.450 315 K N -0.903 119.423 120.400 -0.123 0.000 2.057 315 K HA -0.166 4.155 4.320 0.001 0.000 0.206 315 K C 2.154 178.762 176.600 0.013 0.000 1.050 315 K CA 2.092 58.330 56.287 -0.082 0.000 0.935 315 K CB -0.263 32.211 32.500 -0.044 0.000 0.715 315 K HN 0.485 nan 8.250 nan 0.000 0.439 316 M N 0.629 120.310 119.600 0.135 0.000 2.229 316 M HA -0.134 4.347 4.480 0.001 0.000 0.264 316 M C 2.146 178.584 176.300 0.230 0.000 1.063 316 M CA 0.856 56.312 55.300 0.260 0.000 1.114 316 M CB -0.180 32.694 32.600 0.456 0.000 1.387 316 M HN 0.213 nan 8.290 nan 0.000 0.420 317 L N 0.571 121.874 121.223 0.133 0.000 2.056 317 L HA -0.137 4.204 4.340 0.001 0.000 0.207 317 L C 2.125 178.852 176.870 -0.239 0.000 1.078 317 L CA 1.571 56.220 54.840 -0.318 0.000 0.749 317 L CB -0.776 41.113 42.059 -0.283 0.000 0.901 317 L HN 0.207 nan 8.230 nan 0.000 0.433 318 L N -0.224 120.901 121.223 -0.164 0.000 2.046 318 L HA -0.192 4.149 4.340 0.001 0.000 0.208 318 L C 2.350 179.223 176.870 0.005 0.000 1.077 318 L CA 1.809 56.559 54.840 -0.149 0.000 0.747 318 L CB -0.779 41.095 42.059 -0.309 0.000 0.896 318 L HN 0.424 nan 8.230 nan 0.000 0.432 319 E N -1.043 119.186 120.200 0.048 0.000 2.077 319 E HA -0.289 4.062 4.350 0.001 0.000 0.193 319 E C 2.134 178.796 176.600 0.105 0.000 0.989 319 E CA 1.240 57.721 56.400 0.135 0.000 0.800 319 E CB -0.137 29.632 29.700 0.116 0.000 0.746 319 E HN 0.492 nan 8.360 nan 0.000 0.452 320 Q N 0.390 120.217 119.800 0.044 0.000 2.124 320 Q HA -0.176 4.164 4.340 0.001 0.000 0.202 320 Q C 1.785 177.828 176.000 0.072 0.000 0.977 320 Q CA 1.253 57.082 55.803 0.044 0.000 0.850 320 Q CB -0.348 28.355 28.738 -0.058 0.000 0.901 320 Q HN 0.275 nan 8.270 nan 0.000 0.429 321 F N 0.186 119.999 119.950 -0.229 0.000 2.102 321 F HA -0.155 4.373 4.527 0.001 0.000 0.298 321 F C 2.071 177.716 175.800 -0.259 0.000 1.105 321 F CA 1.873 59.584 58.000 -0.482 0.000 1.239 321 F CB -0.723 37.927 39.000 -0.584 0.000 0.991 321 F HN 0.030 nan 8.300 nan 0.000 0.474 322 S N 0.452 116.041 115.700 -0.184 0.000 2.370 322 S HA -0.228 4.243 4.470 0.001 0.000 0.226 322 S C 1.869 176.397 174.600 -0.120 0.000 1.033 322 S CA 1.491 59.582 58.200 -0.181 0.000 1.011 322 S CB -1.020 62.230 63.200 0.085 0.000 0.852 322 S HN 0.545 nan 8.310 nan 0.000 0.457 323 F N 2.797 122.666 119.950 -0.135 0.000 2.084 323 F HA -0.141 4.388 4.527 0.003 0.000 0.296 323 F C 1.921 177.662 175.800 -0.098 0.000 1.111 323 F CA 1.605 59.547 58.000 -0.096 0.000 1.224 323 F CB -0.364 38.603 39.000 -0.055 0.000 0.991 323 F HN 0.063 nan 8.300 nan 0.000 0.471 324 D N 0.770 121.206 120.400 0.060 0.000 2.178 324 D HA -0.125 4.516 4.640 0.001 0.000 0.201 324 D C 1.663 177.901 176.300 -0.103 0.000 0.980 324 D CA 1.864 55.866 54.000 0.003 0.000 0.842 324 D CB -0.310 40.553 40.800 0.105 0.000 0.948 324 D HN 0.523 nan 8.370 nan 0.000 0.472 325 I N -2.812 117.587 120.570 -0.285 0.000 3.914 325 I HA 0.415 4.586 4.170 0.001 0.000 0.333 325 I C 1.695 177.685 176.117 -0.212 0.000 1.449 325 I CA -0.650 60.488 61.300 -0.269 0.000 1.135 325 I CB -0.101 37.608 38.000 -0.486 0.000 1.073 325 I HN -0.237 nan 8.210 nan 0.000 0.401 326 A N 0.894 123.608 122.820 -0.177 0.000 1.903 326 A HA -0.239 4.082 4.320 0.001 0.000 0.219 326 A C 2.309 179.940 177.584 0.079 0.000 1.191 326 A CA 2.129 54.170 52.037 0.006 0.000 0.638 326 A CB -0.574 18.367 19.000 -0.098 0.000 0.823 326 A HN 0.510 nan 8.150 nan 0.000 0.451 327 E N -0.295 119.896 120.200 -0.015 0.000 2.051 327 E HA -0.205 4.146 4.350 0.001 0.000 0.192 327 E C 2.000 178.562 176.600 -0.065 0.000 0.991 327 E CA 1.755 58.143 56.400 -0.020 0.000 0.799 327 E CB -0.194 29.488 29.700 -0.029 0.000 0.748 327 E HN 0.725 nan 8.360 nan 0.000 0.449 328 E N 0.299 120.460 120.200 -0.066 0.000 2.106 328 E HA -0.076 4.275 4.350 0.001 0.000 0.192 328 E C 1.865 178.404 176.600 -0.101 0.000 0.984 328 E CA 1.120 57.480 56.400 -0.066 0.000 0.806 328 E CB -0.281 29.395 29.700 -0.040 0.000 0.750 328 E HN 0.272 nan 8.360 nan 0.000 0.458 329 A N 0.909 123.655 122.820 -0.124 0.000 1.972 329 A HA -0.192 4.128 4.320 0.001 0.000 0.219 329 A C 2.242 179.658 177.584 -0.280 0.000 1.169 329 A CA 1.747 53.700 52.037 -0.139 0.000 0.635 329 A CB -0.803 18.149 19.000 -0.079 0.000 0.810 329 A HN 0.327 nan 8.150 nan 0.000 0.446 330 S N -0.294 115.123 115.700 -0.472 0.000 2.469 330 S HA -0.103 4.368 4.470 0.001 0.000 0.238 330 S C 1.360 175.744 174.600 -0.360 0.000 0.998 330 S CA 1.452 59.205 58.200 -0.744 0.000 0.957 330 S CB -0.262 62.484 63.200 -0.757 0.000 0.764 330 S HN 0.625 nan 8.310 nan 0.000 0.514 331 K N 0.921 121.192 120.400 -0.214 0.000 2.373 331 K HA 0.315 4.635 4.320 0.001 0.000 0.202 331 K C -0.023 176.527 176.600 -0.082 0.000 1.025 331 K CA 0.033 56.245 56.287 -0.125 0.000 1.115 331 K CB 1.162 33.611 32.500 -0.086 0.000 0.858 331 K HN 0.479 nan 8.250 nan 0.000 0.525 332 V N -3.867 115.996 119.914 -0.085 0.000 3.102 332 V HA 0.239 4.360 4.120 0.001 0.000 0.312 332 V C 1.118 177.195 176.094 -0.030 0.000 1.135 332 V CA -1.299 60.977 62.300 -0.040 0.000 1.022 332 V CB 1.293 33.105 31.823 -0.018 0.000 1.056 332 V HN 0.147 nan 8.190 nan 0.000 0.436 333 c N 2.022 120.617 118.600 -0.007 0.000 2.446 333 c HA 0.330 4.901 4.570 0.001 0.000 0.277 333 c C 0.628 174.727 174.090 0.014 0.000 1.275 333 c CA 0.938 57.273 56.329 0.011 0.000 1.727 333 c CB -1.388 41.110 42.510 -0.020 0.000 2.010 333 c HN 0.714 nan 8.230 nan 0.000 0.486 334 L N -0.386 120.852 121.223 0.025 0.000 2.518 334 L HA 0.635 4.975 4.340 0.001 0.000 0.257 334 L C -0.755 176.176 176.870 0.102 0.000 0.980 334 L CA -0.293 54.592 54.840 0.074 0.000 0.837 334 L CB 1.864 43.983 42.059 0.101 0.000 1.410 334 L HN 0.134 nan 8.230 nan 0.000 0.410 335 A N 0.487 123.396 122.820 0.149 0.000 2.356 335 A HA 0.756 5.077 4.320 0.001 0.000 0.310 335 A C -1.719 176.063 177.584 0.330 0.000 1.075 335 A CA -0.319 51.841 52.037 0.205 0.000 0.746 335 A CB 1.090 20.148 19.000 0.096 0.000 1.221 335 A HN 0.791 nan 8.150 nan 0.000 0.443 336 H N 1.276 120.476 119.070 0.217 0.000 2.689 336 H HA 0.566 5.123 4.556 0.001 0.000 0.346 336 H C -1.306 173.934 175.328 -0.146 0.000 1.037 336 H CA -0.470 55.597 56.048 0.031 0.000 1.234 336 H CB 1.403 31.150 29.762 -0.025 0.000 1.572 336 H HN 0.684 nan 8.280 nan 0.000 0.524 337 L N 5.362 126.076 121.223 -0.849 0.000 2.292 337 L HA 0.449 4.790 4.340 0.001 0.000 0.284 337 L C -1.646 174.832 176.870 -0.654 0.000 1.065 337 L CA 0.015 54.310 54.840 -0.910 0.000 0.806 337 L CB -0.013 41.034 42.059 -1.688 0.000 1.175 337 L HN 0.522 nan 8.230 nan 0.000 0.431 338 F N 3.935 123.706 119.950 -0.297 0.000 2.426 338 F HA 0.622 5.151 4.527 0.002 0.000 0.348 338 F C 0.582 176.302 175.800 -0.133 0.000 1.124 338 F CA -0.211 57.633 58.000 -0.260 0.000 1.008 338 F CB 1.977 40.589 39.000 -0.646 0.000 1.139 338 F HN 0.594 nan 8.300 nan 0.000 0.452 339 T N 2.082 116.774 114.554 0.231 0.000 2.742 339 T HA 0.488 4.839 4.350 0.001 0.000 0.282 339 T C -2.075 172.874 174.700 0.415 0.000 1.025 339 T CA -0.465 61.811 62.100 0.293 0.000 1.020 339 T CB 1.144 70.055 68.868 0.073 0.000 1.317 339 T HN 0.416 nan 8.240 nan 0.000 0.538 340 Y N 2.329 122.685 120.300 0.093 0.000 2.541 340 Y HA 0.450 5.002 4.550 0.003 0.000 0.350 340 Y C -0.852 174.963 175.900 -0.142 0.000 1.075 340 Y CA -0.466 57.624 58.100 -0.016 0.000 1.302 340 Y CB 0.380 38.838 38.460 -0.004 0.000 1.094 340 Y HN 0.702 nan 8.280 nan 0.000 0.579 341 Q N 1.896 121.432 119.800 -0.439 0.000 2.353 341 Q HA 0.317 4.658 4.340 0.001 0.000 0.275 341 Q C -1.835 173.748 176.000 -0.696 0.000 1.029 341 Q CA -1.089 54.413 55.803 -0.501 0.000 0.848 341 Q CB 2.127 30.630 28.738 -0.391 0.000 1.390 341 Q HN 0.302 nan 8.270 nan 0.000 0.401 342 D N 2.527 122.621 120.400 -0.509 0.000 2.470 342 D HA 0.218 4.859 4.640 0.001 0.000 0.226 342 D C -0.854 175.260 176.300 -0.311 0.000 1.196 342 D CA -0.090 53.662 54.000 -0.414 0.000 0.979 342 D CB -0.097 40.524 40.800 -0.298 0.000 1.059 342 D HN 0.269 nan 8.370 nan 0.000 0.515 343 F N 1.372 121.235 119.950 -0.144 0.000 2.553 343 F HA 0.041 4.568 4.527 0.000 0.000 0.356 343 F C 1.470 177.185 175.800 -0.142 0.000 1.142 343 F CA -0.447 57.493 58.000 -0.099 0.000 1.322 343 F CB 0.227 39.178 39.000 -0.083 0.000 1.126 343 F HN 0.222 nan 8.300 nan 0.000 0.599 344 D N 1.915 122.393 120.400 0.130 0.000 2.423 344 D HA 0.115 4.756 4.640 0.001 0.000 0.238 344 D C 0.333 176.628 176.300 -0.009 0.000 1.142 344 D CA 0.319 54.333 54.000 0.024 0.000 0.884 344 D CB 0.331 41.156 40.800 0.042 0.000 1.199 344 D HN 0.554 nan 8.370 nan 0.000 0.438 345 M N 2.193 121.775 119.600 -0.031 0.000 2.576 345 M HA -0.249 4.231 4.480 0.001 0.000 0.200 345 M C 1.043 177.333 176.300 -0.017 0.000 0.487 345 M CA 0.710 56.016 55.300 0.009 0.000 0.553 345 M CB -2.135 30.485 32.600 0.033 0.000 2.042 345 M HN 0.759 nan 8.290 nan 0.000 0.758 346 G N -1.237 107.426 108.800 -0.229 0.000 2.162 346 G HA2 -0.257 3.704 3.960 0.001 0.000 0.260 346 G HA3 -0.257 3.704 3.960 0.001 0.000 0.260 346 G C 0.072 174.935 174.900 -0.062 0.000 0.976 346 G CA 0.472 45.447 45.100 -0.208 0.000 0.655 346 G HN 0.554 nan 8.290 nan 0.000 0.533 347 T N 0.782 115.324 114.554 -0.021 0.000 2.902 347 T HA 0.402 4.753 4.350 0.001 0.000 0.301 347 T C 1.776 176.538 174.700 0.104 0.000 1.012 347 T CA 0.563 62.670 62.100 0.011 0.000 1.151 347 T CB 1.167 70.005 68.868 -0.050 0.000 0.946 347 T HN 0.256 nan 8.240 nan 0.000 0.542 348 L N 2.042 123.305 121.223 0.066 0.000 2.500 348 L HA 0.416 4.757 4.340 0.001 0.000 0.219 348 L C 1.357 178.312 176.870 0.141 0.000 1.057 348 L CA 0.077 54.987 54.840 0.118 0.000 0.854 348 L CB 0.186 42.281 42.059 0.059 0.000 1.078 348 L HN 0.793 nan 8.230 nan 0.000 0.480 349 G N -0.648 108.177 108.800 0.042 0.000 2.600 349 G HA2 0.572 4.533 3.960 0.001 0.000 0.293 349 G HA3 0.572 4.533 3.960 0.001 0.000 0.293 349 G C -2.376 172.492 174.900 -0.054 0.000 1.408 349 G CA -0.299 44.809 45.100 0.013 0.000 0.782 349 G HN -0.189 nan 8.290 nan 0.000 0.482 350 L N -0.764 120.408 121.223 -0.085 0.000 2.582 350 L HA 0.918 5.259 4.340 0.001 0.000 0.257 350 L C -0.667 176.113 176.870 -0.150 0.000 0.974 350 L CA 0.134 54.892 54.840 -0.137 0.000 0.851 350 L CB 2.031 43.918 42.059 -0.287 0.000 1.424 350 L HN 1.838 nan 8.230 nan 0.000 0.412 351 A N 1.442 124.147 122.820 -0.191 0.000 2.608 351 A HA 0.719 5.040 4.320 0.001 0.000 0.292 351 A C -2.180 175.244 177.584 -0.267 0.000 1.066 351 A CA -0.471 51.459 52.037 -0.179 0.000 0.676 351 A CB 0.833 19.898 19.000 0.108 0.000 1.277 351 A HN 0.475 nan 8.150 nan 0.000 0.413 352 Y N 0.599 120.895 120.300 -0.007 0.000 2.335 352 Y HA 0.590 5.140 4.550 0.001 0.000 0.323 352 Y C 1.153 177.055 175.900 0.003 0.000 1.224 352 Y CA 0.465 58.543 58.100 -0.036 0.000 1.241 352 Y CB 1.428 39.875 38.460 -0.021 0.000 1.235 352 Y HN 1.913 nan 8.280 nan 0.000 0.492 353 G N 0.110 109.004 108.800 0.157 0.000 2.675 353 G HA2 0.375 4.336 3.960 0.001 0.000 0.686 353 G HA3 0.375 4.336 3.960 0.001 0.000 0.686 353 G C 0.310 175.258 174.900 0.080 0.000 1.215 353 G CA -0.278 44.885 45.100 0.105 0.000 0.777 353 G HN 1.602 nan 8.290 nan 0.000 0.638 354 G N -1.267 107.580 108.800 0.078 0.000 2.249 354 G HA2 0.135 4.096 3.960 0.001 0.000 0.273 354 G HA3 0.135 4.096 3.960 0.001 0.000 0.273 354 G C 0.582 175.485 174.900 0.006 0.000 1.036 354 G CA 1.595 46.769 45.100 0.123 0.000 0.824 354 G HN 2.234 nan 8.290 nan 0.000 0.504 355 S N 0.171 115.822 115.700 -0.080 0.000 2.449 355 S HA 0.711 5.182 4.470 0.001 0.000 0.310 355 S C -0.267 174.270 174.600 -0.106 0.000 1.096 355 S CA -0.847 57.266 58.200 -0.144 0.000 1.095 355 S CB 1.838 64.946 63.200 -0.154 0.000 1.007 355 S HN 0.108 nan 8.310 nan 0.000 0.474 356 P HA 0.038 nan 4.420 nan 0.000 0.229 356 P C 0.699 177.956 177.300 -0.073 0.000 1.160 356 P CA 0.313 63.373 63.100 -0.065 0.000 0.777 356 P CB -0.205 31.471 31.700 -0.041 0.000 0.814 357 R N 1.122 121.571 120.500 -0.085 0.000 2.638 357 R HA 0.373 4.714 4.340 0.001 0.000 0.268 357 R C 0.839 177.081 176.300 -0.097 0.000 1.006 357 R CA 0.442 56.496 56.100 -0.078 0.000 1.088 357 R CB -1.320 28.933 30.300 -0.078 0.000 0.950 357 R HN 0.360 nan 8.270 nan 0.000 0.419 358 A N 1.472 124.249 122.820 -0.073 0.000 2.425 358 A HA 0.407 4.728 4.320 0.001 0.000 0.242 358 A C 0.893 178.422 177.584 -0.092 0.000 1.077 358 A CA 0.362 52.355 52.037 -0.074 0.000 0.781 358 A CB 0.215 19.193 19.000 -0.037 0.000 1.020 358 A HN 1.220 nan 8.150 nan 0.000 0.494 359 N N -1.179 117.462 118.700 -0.098 0.000 2.857 359 N HA -0.189 4.552 4.740 0.001 0.000 0.242 359 N C 0.347 175.748 175.510 -0.182 0.000 0.983 359 N CA 1.629 54.647 53.050 -0.053 0.000 0.934 359 N CB -1.959 36.543 38.487 0.025 0.000 1.115 359 N HN 1.108 nan 8.380 nan 0.000 0.593 360 S N -0.228 115.279 115.700 -0.321 0.000 2.565 360 S HA 0.638 5.108 4.470 0.001 0.000 0.274 360 S C 0.013 174.243 174.600 -0.617 0.000 1.309 360 S CA -0.283 57.729 58.200 -0.313 0.000 1.043 360 S CB 1.885 64.977 63.200 -0.180 0.000 0.939 360 S HN 0.371 nan 8.310 nan 0.000 0.504 361 H N -0.123 118.892 119.070 -0.091 0.000 3.015 361 H HA 0.861 5.418 4.556 0.002 0.000 0.282 361 H C 0.366 175.649 175.328 -0.076 0.000 1.508 361 H CA -0.113 55.894 56.048 -0.069 0.000 1.209 361 H CB 1.184 30.905 29.762 -0.067 0.000 1.869 361 H HN 1.222 nan 8.280 nan 0.000 0.591 362 G N -1.575 107.292 108.800 0.113 0.000 2.371 362 G HA2 0.486 4.446 3.960 0.001 0.000 0.663 362 G HA3 0.486 4.446 3.960 0.001 0.000 0.663 362 G C -0.137 174.827 174.900 0.106 0.000 1.311 362 G CA -0.010 45.136 45.100 0.076 0.000 0.985 362 G HN 1.596 nan 8.290 nan 0.000 0.566 363 G N -2.480 106.397 108.800 0.129 0.000 2.318 363 G HA2 0.516 4.476 3.960 0.001 0.000 0.367 363 G HA3 0.516 4.476 3.960 0.001 0.000 0.367 363 G C 0.431 175.359 174.900 0.047 0.000 1.260 363 G CA 0.715 45.874 45.100 0.098 0.000 1.055 363 G HN 2.478 nan 8.290 nan 0.000 0.484 364 V N -2.035 117.861 119.914 -0.030 0.000 2.814 364 V HA 0.350 4.471 4.120 0.001 0.000 0.307 364 V C 1.258 177.342 176.094 -0.016 0.000 1.089 364 V CA -0.000 62.267 62.300 -0.054 0.000 1.212 364 V CB -0.540 31.175 31.823 -0.180 0.000 0.912 364 V HN 2.476 nan 8.190 nan 0.000 0.497 365 c N 3.187 121.798 118.600 0.019 0.000 0.399 365 c HA -0.053 4.518 4.570 0.001 0.000 0.064 365 c C -1.847 172.245 174.090 0.003 0.000 0.220 365 c CA -0.614 55.718 56.329 0.005 0.000 1.056 365 c CB -1.825 40.671 42.510 -0.024 0.000 3.131 365 c HN 1.100 nan 8.230 nan 0.000 1.076 366 P HA 0.259 nan 4.420 nan 0.000 0.258 366 P C -0.457 176.903 177.300 0.100 0.000 1.172 366 P CA 0.720 63.818 63.100 -0.002 0.000 0.762 366 P CB 0.407 31.962 31.700 -0.242 0.000 0.764 367 K N 3.079 123.590 120.400 0.184 0.000 2.413 367 K HA 0.661 4.981 4.320 0.001 0.000 0.257 367 K C -0.757 175.946 176.600 0.172 0.000 0.946 367 K CA -0.724 55.642 56.287 0.131 0.000 0.823 367 K CB 1.107 33.632 32.500 0.040 0.000 1.109 367 K HN 0.402 nan 8.250 nan 0.000 0.427 368 A N 3.635 126.535 122.820 0.134 0.000 2.371 368 A HA 0.354 4.675 4.320 0.001 0.000 0.257 368 A C -1.406 176.159 177.584 -0.033 0.000 1.089 368 A CA -0.104 51.893 52.037 -0.068 0.000 0.794 368 A CB 0.076 19.051 19.000 -0.042 0.000 1.029 368 A HN 0.778 nan 8.150 nan 0.000 0.488 369 Y N 1.688 121.845 120.300 -0.239 0.000 2.332 369 Y HA 0.434 4.985 4.550 0.001 0.000 0.325 369 Y C -1.331 174.493 175.900 -0.126 0.000 1.054 369 Y CA -0.866 57.141 58.100 -0.155 0.000 1.119 369 Y CB 1.124 39.472 38.460 -0.186 0.000 1.168 369 Y HN 0.716 nan 8.280 nan 0.000 0.439 370 Y N 5.292 125.158 120.300 -0.723 0.000 2.436 370 Y HA 0.338 4.889 4.550 0.002 0.000 0.336 370 Y C 0.097 175.589 175.900 -0.680 0.000 1.049 370 Y CA 0.184 57.965 58.100 -0.532 0.000 1.294 370 Y CB 0.902 39.142 38.460 -0.366 0.000 1.179 370 Y HN 0.598 nan 8.280 nan 0.000 0.520 371 S N 8.665 123.823 115.700 -0.903 0.000 2.416 371 S HA 0.274 4.744 4.470 0.001 0.000 0.287 371 S C -1.713 172.483 174.600 -0.675 0.000 1.139 371 S CA -1.533 56.359 58.200 -0.513 0.000 1.058 371 S CB 0.723 63.838 63.200 -0.141 0.000 0.967 371 S HN 0.654 nan 8.310 nan 0.000 0.495 372 P HA -0.102 nan 4.420 nan 0.000 0.216 372 P C 1.345 178.579 177.300 -0.110 0.000 1.150 372 P CA 0.713 63.725 63.100 -0.147 0.000 0.837 372 P CB 0.140 31.835 31.700 -0.008 0.000 0.786 373 V N -0.506 119.349 119.914 -0.098 0.000 2.407 373 V HA -0.060 4.061 4.120 0.001 0.000 0.245 373 V C 2.463 178.492 176.094 -0.108 0.000 1.041 373 V CA 2.382 64.636 62.300 -0.077 0.000 1.040 373 V CB -1.712 30.071 31.823 -0.066 0.000 0.671 373 V HN 0.152 nan 8.190 nan 0.000 0.455 374 G N -1.321 107.403 108.800 -0.128 0.000 2.650 374 G HA2 -0.080 3.880 3.960 0.001 0.000 0.214 374 G HA3 -0.080 3.880 3.960 0.001 0.000 0.214 374 G C 0.919 175.853 174.900 0.057 0.000 1.136 374 G CA 0.267 45.358 45.100 -0.014 0.000 0.789 374 G HN 0.421 nan 8.290 nan 0.000 0.536 375 K N -0.845 119.466 120.400 -0.149 0.000 3.209 375 K HA -0.211 4.110 4.320 0.001 0.000 0.289 375 K C 0.332 176.928 176.600 -0.007 0.000 1.191 375 K CA 1.679 57.926 56.287 -0.067 0.000 0.851 375 K CB -1.787 30.759 32.500 0.076 0.000 1.242 375 K HN 0.770 nan 8.250 nan 0.000 0.480 376 K N -1.062 119.211 120.400 -0.212 0.000 2.571 376 K HA 0.376 4.697 4.320 0.001 0.000 0.289 376 K C -1.040 175.448 176.600 -0.187 0.000 1.028 376 K CA -1.064 55.193 56.287 -0.049 0.000 0.895 376 K CB 1.003 33.473 32.500 -0.051 0.000 1.534 376 K HN -0.181 nan 8.250 nan 0.000 0.421 377 N N 1.376 120.016 118.700 -0.101 0.000 2.514 377 N HA 0.338 5.079 4.740 0.001 0.000 0.277 377 N C -0.261 174.979 175.510 -0.450 0.000 1.126 377 N CA -0.308 52.590 53.050 -0.253 0.000 0.978 377 N CB 0.804 39.139 38.487 -0.253 0.000 1.106 377 N HN 0.593 nan 8.380 nan 0.000 0.461 378 I N -1.308 118.980 120.570 -0.471 0.000 2.957 378 I HA 0.580 4.751 4.170 0.001 0.000 0.310 378 I C -1.194 174.525 176.117 -0.663 0.000 1.063 378 I CA -0.961 60.081 61.300 -0.429 0.000 1.033 378 I CB 1.504 39.442 38.000 -0.103 0.000 1.230 378 I HN 0.223 nan 8.210 nan 0.000 0.447 379 Y N 2.209 122.477 120.300 -0.054 0.000 2.429 379 Y HA 0.513 5.064 4.550 0.002 0.000 0.342 379 Y C 0.368 176.227 175.900 -0.068 0.000 1.004 379 Y CA -0.862 57.207 58.100 -0.052 0.000 1.075 379 Y CB 1.916 40.344 38.460 -0.053 0.000 1.214 379 Y HN 0.386 nan 8.280 nan 0.000 0.455 380 L N 2.717 123.954 121.223 0.024 0.000 2.688 380 L HA 0.124 4.465 4.340 0.001 0.000 0.234 380 L C 0.342 177.300 176.870 0.147 0.000 1.192 380 L CA -0.065 54.724 54.840 -0.086 0.000 0.984 380 L CB -0.557 41.321 42.059 -0.302 0.000 1.232 380 L HN 0.611 nan 8.230 nan 0.000 0.465 381 N N 0.163 118.959 118.700 0.160 0.000 3.209 381 N HA 0.071 4.812 4.740 0.001 0.000 0.309 381 N C -0.277 175.337 175.510 0.174 0.000 1.384 381 N CA -0.135 53.002 53.050 0.146 0.000 1.173 381 N CB 0.337 38.874 38.487 0.084 0.000 1.460 381 N HN 0.227 nan 8.380 nan 0.000 0.534 382 S N -1.756 114.096 115.700 0.253 0.000 2.661 382 S HA 0.967 5.438 4.470 0.001 0.000 0.285 382 S C -0.163 174.515 174.600 0.130 0.000 1.138 382 S CA -0.582 57.752 58.200 0.224 0.000 0.855 382 S CB 2.221 65.563 63.200 0.235 0.000 1.136 382 S HN 0.532 nan 8.310 nan 0.000 0.484 383 G N -0.416 108.389 108.800 0.008 0.000 2.506 383 G HA2 0.611 4.571 3.960 0.001 0.000 0.292 383 G HA3 0.611 4.571 3.960 0.001 0.000 0.292 383 G C -1.979 172.482 174.900 -0.731 0.000 1.425 383 G CA -0.310 44.673 45.100 -0.194 0.000 0.788 383 G HN 1.627 nan 8.290 nan 0.000 0.490 384 L N -2.759 118.004 121.223 -0.768 0.000 2.518 384 L HA 0.985 5.325 4.340 0.001 0.000 0.257 384 L C -0.586 176.007 176.870 -0.462 0.000 0.980 384 L CA -0.781 53.499 54.840 -0.932 0.000 0.837 384 L CB 1.806 43.511 42.059 -0.590 0.000 1.410 384 L HN 0.542 nan 8.230 nan 0.000 0.410 385 T N 0.683 115.006 114.554 -0.386 0.000 2.886 385 T HA 0.664 5.015 4.350 0.001 0.000 0.292 385 T C -1.023 173.712 174.700 0.058 0.000 1.012 385 T CA -0.543 61.520 62.100 -0.062 0.000 0.982 385 T CB 1.674 70.507 68.868 -0.057 0.000 1.018 385 T HN 0.837 nan 8.240 nan 0.000 0.451 386 S N 1.059 116.865 115.700 0.175 0.000 2.482 386 S HA 0.518 4.989 4.470 0.001 0.000 0.303 386 S C 0.895 175.596 174.600 0.168 0.000 1.091 386 S CA -0.587 57.703 58.200 0.150 0.000 1.057 386 S CB 0.860 64.062 63.200 0.004 0.000 1.031 386 S HN 0.828 nan 8.310 nan 0.000 0.485 387 T N 1.114 115.804 114.554 0.225 0.000 3.223 387 T HA 0.352 4.703 4.350 0.001 0.000 0.259 387 T C 0.122 174.839 174.700 0.030 0.000 1.015 387 T CA -0.334 61.902 62.100 0.226 0.000 0.908 387 T CB -0.349 68.728 68.868 0.349 0.000 1.054 387 T HN 0.505 nan 8.240 nan 0.000 0.567 388 K N 1.135 121.365 120.400 -0.284 0.000 2.345 388 K HA 0.573 4.894 4.320 0.001 0.000 0.255 388 K C -1.749 174.643 176.600 -0.346 0.000 0.934 388 K CA -0.741 55.194 56.287 -0.586 0.000 0.801 388 K CB 1.117 32.757 32.500 -1.434 0.000 1.137 388 K HN 0.068 nan 8.250 nan 0.000 0.424 389 N N 2.798 121.364 118.700 -0.223 0.000 2.455 389 N HA 0.220 4.961 4.740 0.001 0.000 0.285 389 N C -1.809 173.668 175.510 -0.056 0.000 1.080 389 N CA -0.230 52.705 53.050 -0.192 0.000 0.932 389 N CB 0.500 38.943 38.487 -0.074 0.000 1.610 389 N HN 0.620 nan 8.380 nan 0.000 0.493 390 Y N 1.603 121.855 120.300 -0.080 0.000 3.125 390 Y HA -0.175 4.374 4.550 -0.001 0.000 0.200 390 Y C 1.470 177.328 175.900 -0.069 0.000 1.373 390 Y CA 1.362 59.426 58.100 -0.059 0.000 1.180 390 Y CB -1.663 36.778 38.460 -0.033 0.000 1.381 390 Y HN 0.914 nan 8.280 nan 0.000 0.501 391 G N -0.380 108.413 108.800 -0.012 0.000 2.180 391 G HA2 -0.354 3.606 3.960 0.001 0.000 0.263 391 G HA3 -0.354 3.606 3.960 0.001 0.000 0.263 391 G C 0.201 175.089 174.900 -0.019 0.000 0.989 391 G CA 0.879 45.959 45.100 -0.033 0.000 0.692 391 G HN 0.701 nan 8.290 nan 0.000 0.526 392 K N -0.527 119.862 120.400 -0.018 0.000 2.532 392 K HA 0.531 4.852 4.320 0.001 0.000 0.265 392 K C -0.364 176.254 176.600 0.031 0.000 0.948 392 K CA -0.506 55.797 56.287 0.026 0.000 0.842 392 K CB 1.127 33.655 32.500 0.046 0.000 1.392 392 K HN -0.009 nan 8.250 nan 0.000 0.436 393 T N 3.917 118.544 114.554 0.121 0.000 2.834 393 T HA 0.168 4.519 4.350 0.001 0.000 0.298 393 T C 0.655 175.425 174.700 0.117 0.000 0.966 393 T CA -0.337 61.873 62.100 0.183 0.000 1.141 393 T CB -0.343 68.640 68.868 0.193 0.000 0.905 393 T HN 0.467 nan 8.240 nan 0.000 0.535 394 I N 1.675 122.314 120.570 0.115 0.000 2.882 394 I HA 0.342 4.513 4.170 0.001 0.000 0.286 394 I C 0.295 176.491 176.117 0.132 0.000 1.139 394 I CA -0.867 60.499 61.300 0.111 0.000 1.379 394 I CB 0.327 38.396 38.000 0.114 0.000 1.410 394 I HN 0.432 nan 8.210 nan 0.000 0.594 395 L N 3.354 124.640 121.223 0.105 0.000 2.483 395 L HA 0.037 4.378 4.340 0.001 0.000 0.275 395 L C 1.975 178.921 176.870 0.127 0.000 1.220 395 L CA 0.168 55.066 54.840 0.097 0.000 0.833 395 L CB 0.903 42.998 42.059 0.059 0.000 1.102 395 L HN 0.913 nan 8.230 nan 0.000 0.490 396 T N -1.489 113.135 114.554 0.117 0.000 2.833 396 T HA -0.195 4.156 4.350 0.001 0.000 0.269 396 T C 1.538 176.278 174.700 0.066 0.000 1.054 396 T CA 1.300 63.463 62.100 0.104 0.000 1.135 396 T CB -0.218 68.662 68.868 0.021 0.000 0.869 396 T HN 0.746 nan 8.240 nan 0.000 0.466 397 K N 1.411 121.838 120.400 0.044 0.000 2.283 397 K HA -0.054 4.267 4.320 0.001 0.000 0.202 397 K C 1.938 178.564 176.600 0.043 0.000 1.048 397 K CA 1.414 57.717 56.287 0.026 0.000 0.948 397 K CB -0.156 32.347 32.500 0.005 0.000 0.742 397 K HN 0.488 nan 8.250 nan 0.000 0.458 398 E N 0.828 121.068 120.200 0.067 0.000 2.140 398 E HA -0.002 4.349 4.350 0.001 0.000 0.191 398 E C 2.153 178.822 176.600 0.114 0.000 0.973 398 E CA 0.612 57.057 56.400 0.075 0.000 0.829 398 E CB -0.016 29.730 29.700 0.077 0.000 0.781 398 E HN 0.455 nan 8.360 nan 0.000 0.466 399 A N 2.034 124.951 122.820 0.161 0.000 1.877 399 A HA -0.244 4.076 4.320 0.001 0.000 0.216 399 A C 1.623 179.328 177.584 0.201 0.000 1.186 399 A CA 1.899 54.078 52.037 0.235 0.000 0.620 399 A CB -0.492 18.724 19.000 0.361 0.000 0.822 399 A HN 0.073 nan 8.150 nan 0.000 0.443 400 D N 0.193 120.676 120.400 0.137 0.000 2.116 400 D HA -0.164 4.476 4.640 0.001 0.000 0.193 400 D C 1.871 178.233 176.300 0.104 0.000 0.998 400 D CA 1.292 55.355 54.000 0.105 0.000 0.836 400 D CB -0.412 40.419 40.800 0.052 0.000 0.951 400 D HN 0.483 nan 8.370 nan 0.000 0.449 401 L N 0.039 121.312 121.223 0.083 0.000 2.093 401 L HA -0.119 4.221 4.340 0.001 0.000 0.208 401 L C 2.483 179.422 176.870 0.116 0.000 1.085 401 L CA 0.444 55.327 54.840 0.070 0.000 0.755 401 L CB -0.352 41.733 42.059 0.042 0.000 0.904 401 L HN -0.035 nan 8.230 nan 0.000 0.435 402 V N -0.410 119.581 119.914 0.128 0.000 2.237 402 V HA -0.287 3.834 4.120 0.001 0.000 0.245 402 V C 2.576 178.793 176.094 0.205 0.000 1.046 402 V CA 2.471 64.860 62.300 0.148 0.000 1.007 402 V CB -0.776 31.134 31.823 0.145 0.000 0.638 402 V HN 0.451 nan 8.190 nan 0.000 0.445 403 T N -0.479 114.183 114.554 0.181 0.000 2.759 403 T HA -0.209 4.142 4.350 0.001 0.000 0.269 403 T C 1.926 176.713 174.700 0.144 0.000 1.042 403 T CA 2.077 64.241 62.100 0.107 0.000 1.140 403 T CB -0.418 68.521 68.868 0.119 0.000 0.864 403 T HN 0.560 nan 8.240 nan 0.000 0.455 404 T N 0.537 115.207 114.554 0.194 0.000 2.708 404 T HA -0.154 4.197 4.350 0.001 0.000 0.266 404 T C 1.734 176.611 174.700 0.296 0.000 1.037 404 T CA 1.755 64.017 62.100 0.269 0.000 1.146 404 T CB -0.446 68.490 68.868 0.113 0.000 0.865 404 T HN 0.616 nan 8.240 nan 0.000 0.435 405 H N 1.341 120.487 119.070 0.127 0.000 2.290 405 H HA -0.089 4.468 4.556 0.001 0.000 0.298 405 H C 2.302 177.726 175.328 0.160 0.000 1.087 405 H CA 1.845 57.964 56.048 0.118 0.000 1.291 405 H CB 0.047 29.869 29.762 0.100 0.000 1.369 405 H HN 0.164 nan 8.280 nan 0.000 0.492 406 E N 0.629 121.044 120.200 0.358 0.000 2.077 406 E HA -0.137 4.214 4.350 0.001 0.000 0.193 406 E C 2.579 179.359 176.600 0.300 0.000 0.989 406 E CA 0.966 57.585 56.400 0.366 0.000 0.800 406 E CB -0.388 29.545 29.700 0.389 0.000 0.746 406 E HN 0.567 nan 8.360 nan 0.000 0.452 407 L N 0.364 121.742 121.223 0.260 0.000 2.275 407 L HA -0.051 4.290 4.340 0.001 0.000 0.215 407 L C 2.381 179.500 176.870 0.414 0.000 1.119 407 L CA 0.949 55.956 54.840 0.279 0.000 0.790 407 L CB -0.699 41.417 42.059 0.095 0.000 0.919 407 L HN 0.175 nan 8.230 nan 0.000 0.443 408 G N -1.036 107.996 108.800 0.388 0.000 2.418 408 G HA2 -0.241 3.720 3.960 0.001 0.000 0.217 408 G HA3 -0.241 3.720 3.960 0.001 0.000 0.217 408 G C 1.379 176.379 174.900 0.167 0.000 1.158 408 G CA 0.361 45.661 45.100 0.332 0.000 0.771 408 G HN 0.341 nan 8.290 nan 0.000 0.545 409 H N 0.688 119.847 119.070 0.147 0.000 2.353 409 H HA -0.034 4.523 4.556 0.002 0.000 0.300 409 H C 2.578 177.987 175.328 0.136 0.000 1.090 409 H CA 1.354 57.451 56.048 0.082 0.000 1.327 409 H CB -0.420 29.361 29.762 0.031 0.000 1.383 409 H HN 0.444 nan 8.280 nan 0.000 0.508 410 N N -0.048 118.851 118.700 0.331 0.000 2.149 410 N HA -0.150 4.590 4.740 0.001 0.000 0.188 410 N C 1.162 176.797 175.510 0.209 0.000 1.019 410 N CA 0.693 53.902 53.050 0.265 0.000 0.857 410 N CB -0.150 38.514 38.487 0.294 0.000 0.997 410 N HN 0.099 nan 8.380 nan 0.000 0.426 411 F N -0.253 119.740 119.950 0.071 0.000 2.802 411 F HA 0.145 4.673 4.527 0.001 0.000 0.300 411 F C 1.846 177.598 175.800 -0.080 0.000 1.168 411 F CA 0.638 58.628 58.000 -0.016 0.000 1.433 411 F CB 0.161 39.130 39.000 -0.053 0.000 1.115 411 F HN 0.117 nan 8.300 nan 0.000 0.582 412 G N -0.637 108.233 108.800 0.116 0.000 2.192 412 G HA2 -0.054 3.907 3.960 0.001 0.000 0.193 412 G HA3 -0.054 3.907 3.960 0.001 0.000 0.193 412 G C 0.309 175.239 174.900 0.051 0.000 0.999 412 G CA -0.279 44.850 45.100 0.048 0.000 0.659 412 G HN 0.560 nan 8.290 nan 0.000 0.503 413 A N 0.178 123.031 122.820 0.056 0.000 2.340 413 A HA 0.737 5.057 4.320 0.001 0.000 0.268 413 A C 0.359 177.989 177.584 0.078 0.000 1.100 413 A CA 0.110 52.172 52.037 0.042 0.000 0.803 413 A CB 0.556 19.571 19.000 0.024 0.000 1.043 413 A HN 0.431 nan 8.150 nan 0.000 0.488 414 E N -0.096 120.154 120.200 0.083 0.000 2.259 414 E HA 0.296 4.647 4.350 0.001 0.000 0.257 414 E C -0.787 175.904 176.600 0.151 0.000 0.998 414 E CA -0.730 55.730 56.400 0.099 0.000 0.866 414 E CB 0.746 30.481 29.700 0.058 0.000 1.220 414 E HN 0.827 nan 8.360 nan 0.000 0.415 415 H N 0.705 119.872 119.070 0.162 0.000 2.897 415 H HA 0.005 4.561 4.556 0.000 0.000 0.347 415 H C -0.476 174.925 175.328 0.121 0.000 1.068 415 H CA -0.442 55.688 56.048 0.137 0.000 1.426 415 H CB 0.532 30.367 29.762 0.122 0.000 1.410 415 H HN 0.226 nan 8.280 nan 0.000 0.597 416 D N 4.872 125.448 120.400 0.293 0.000 2.390 416 D HA 0.056 4.697 4.640 0.001 0.000 0.249 416 D C -2.042 174.405 176.300 0.245 0.000 1.144 416 D CA -0.971 53.192 54.000 0.272 0.000 0.880 416 D CB 1.108 42.127 40.800 0.364 0.000 1.182 416 D HN 0.403 nan 8.370 nan 0.000 0.451 417 P HA 0.222 nan 4.420 nan 0.000 0.290 417 P C 0.025 177.441 177.300 0.195 0.000 1.275 417 P CA -0.514 62.684 63.100 0.162 0.000 0.841 417 P CB 1.691 33.461 31.700 0.116 0.000 1.042 418 D N 2.414 122.930 120.400 0.192 0.000 2.144 418 D HA -0.103 4.538 4.640 0.001 0.000 0.199 418 D C 2.137 178.507 176.300 0.116 0.000 0.984 418 D CA 1.593 55.702 54.000 0.182 0.000 0.834 418 D CB -0.717 40.178 40.800 0.158 0.000 0.955 418 D HN 0.629 nan 8.370 nan 0.000 0.465 419 G N 0.087 108.945 108.800 0.096 0.000 2.527 419 G HA2 -0.124 3.837 3.960 0.001 0.000 0.219 419 G HA3 -0.124 3.837 3.960 0.001 0.000 0.219 419 G C 0.742 175.683 174.900 0.068 0.000 1.117 419 G CA 0.207 45.350 45.100 0.071 0.000 0.759 419 G HN 0.245 nan 8.290 nan 0.000 0.556 420 L N 0.721 121.995 121.223 0.084 0.000 2.408 420 L HA 0.394 4.735 4.340 0.001 0.000 0.257 420 L C 1.629 178.549 176.870 0.084 0.000 1.053 420 L CA -0.682 54.203 54.840 0.075 0.000 0.922 420 L CB 1.456 43.561 42.059 0.077 0.000 1.261 420 L HN 0.090 nan 8.230 nan 0.000 0.458 421 A N 1.574 124.434 122.820 0.066 0.000 1.958 421 A HA -0.254 4.067 4.320 0.001 0.000 0.221 421 A C 2.133 179.763 177.584 0.078 0.000 1.178 421 A CA 2.252 54.325 52.037 0.060 0.000 0.642 421 A CB -0.241 18.782 19.000 0.038 0.000 0.816 421 A HN 0.831 nan 8.150 nan 0.000 0.453 422 E N -0.897 119.349 120.200 0.076 0.000 2.118 422 E HA -0.209 4.142 4.350 0.001 0.000 0.195 422 E C 1.425 178.107 176.600 0.136 0.000 0.992 422 E CA 1.607 58.060 56.400 0.088 0.000 0.804 422 E CB -0.244 29.488 29.700 0.053 0.000 0.741 422 E HN 0.638 nan 8.360 nan 0.000 0.458 423 c N -0.075 118.600 118.600 0.124 0.000 2.791 423 c HA 0.498 5.068 4.570 0.001 0.000 0.270 423 c C 0.988 175.252 174.090 0.290 0.000 1.257 423 c CA 0.124 56.544 56.329 0.150 0.000 1.699 423 c CB -0.116 42.452 42.510 0.097 0.000 1.904 423 c HN 0.411 nan 8.230 nan 0.000 0.603 424 A N 0.933 123.878 122.820 0.209 0.000 3.370 424 A HA 0.540 4.860 4.320 0.001 0.000 0.295 424 A C -2.872 174.707 177.584 -0.008 0.000 1.030 424 A CA -0.629 51.473 52.037 0.108 0.000 0.883 424 A CB -0.055 19.042 19.000 0.160 0.000 1.191 424 A HN 0.195 nan 8.150 nan 0.000 0.507 425 P HA 0.081 nan 4.420 nan 0.000 0.269 425 P C -0.043 177.159 177.300 -0.164 0.000 1.217 425 P CA -0.082 62.969 63.100 -0.081 0.000 0.783 425 P CB 0.591 32.228 31.700 -0.104 0.000 0.898 426 N N 1.507 120.125 118.700 -0.137 0.000 2.381 426 N HA 0.014 4.755 4.740 0.001 0.000 0.254 426 N C 1.291 176.661 175.510 -0.233 0.000 1.264 426 N CA -0.225 52.729 53.050 -0.161 0.000 0.942 426 N CB 0.218 38.640 38.487 -0.107 0.000 1.190 426 N HN 0.395 nan 8.380 nan 0.000 0.495 427 E N 0.537 120.572 120.200 -0.275 0.000 2.209 427 E HA -0.175 4.175 4.350 0.001 0.000 0.196 427 E C 0.794 177.202 176.600 -0.319 0.000 0.993 427 E CA 1.059 57.199 56.400 -0.433 0.000 0.819 427 E CB -0.230 29.229 29.700 -0.401 0.000 0.745 427 E HN 0.641 nan 8.360 nan 0.000 0.477 428 D N -0.095 120.194 120.400 -0.186 0.000 2.349 428 D HA -0.116 4.525 4.640 0.001 0.000 0.224 428 D C 0.629 176.866 176.300 -0.105 0.000 1.029 428 D CA 0.269 54.198 54.000 -0.119 0.000 0.879 428 D CB -0.052 40.701 40.800 -0.079 0.000 0.906 428 D HN 0.218 nan 8.370 nan 0.000 0.528 429 Q N -0.219 119.502 119.800 -0.132 0.000 2.165 429 Q HA 0.389 4.730 4.340 0.001 0.000 0.245 429 Q C 0.578 176.497 176.000 -0.135 0.000 0.841 429 Q CA 0.051 55.791 55.803 -0.104 0.000 1.078 429 Q CB 1.294 29.983 28.738 -0.081 0.000 1.169 429 Q HN 0.373 nan 8.270 nan 0.000 0.475 430 G N -0.270 108.433 108.800 -0.162 0.000 2.213 430 G HA2 -0.169 3.792 3.960 0.001 0.000 0.226 430 G HA3 -0.169 3.792 3.960 0.001 0.000 0.226 430 G C 0.536 175.282 174.900 -0.256 0.000 0.992 430 G CA -0.282 44.713 45.100 -0.174 0.000 0.632 430 G HN 0.877 nan 8.290 nan 0.000 0.511 431 G N -0.200 108.392 108.800 -0.346 0.000 2.681 431 G HA2 0.154 4.115 3.960 0.001 0.000 0.220 431 G HA3 0.154 4.115 3.960 0.001 0.000 0.220 431 G C -0.158 174.492 174.900 -0.417 0.000 1.353 431 G CA 0.196 45.048 45.100 -0.413 0.000 0.872 431 G HN 0.899 nan 8.290 nan 0.000 0.557 432 K N -0.551 119.621 120.400 -0.379 0.000 2.107 432 K HA 0.533 4.854 4.320 0.001 0.000 0.251 432 K C -0.039 176.369 176.600 -0.319 0.000 1.012 432 K CA -0.229 55.827 56.287 -0.385 0.000 0.920 432 K CB 0.476 32.666 32.500 -0.517 0.000 1.033 432 K HN 0.445 nan 8.250 nan 0.000 0.478 433 Y N -0.629 119.654 120.300 -0.027 0.000 2.408 433 Y HA 0.027 4.578 4.550 0.001 0.000 0.324 433 Y C 1.772 177.692 175.900 0.034 0.000 1.302 433 Y CA -0.217 57.883 58.100 -0.000 0.000 1.384 433 Y CB 0.527 39.007 38.460 0.034 0.000 1.367 433 Y HN 0.302 nan 8.280 nan 0.000 0.525 434 V N 1.310 121.297 119.914 0.122 0.000 2.568 434 V HA -0.242 3.879 4.120 0.001 0.000 0.253 434 V C 1.481 177.716 176.094 0.234 0.000 1.072 434 V CA 1.794 64.123 62.300 0.048 0.000 1.084 434 V CB -0.355 31.323 31.823 -0.243 0.000 0.676 434 V HN 0.709 nan 8.190 nan 0.000 0.469 435 M N -0.983 118.770 119.600 0.255 0.000 2.563 435 M HA 0.152 4.633 4.480 0.001 0.000 0.231 435 M C 0.385 176.903 176.300 0.364 0.000 1.136 435 M CA -0.493 54.980 55.300 0.289 0.000 1.026 435 M CB -1.266 31.462 32.600 0.213 0.000 1.597 435 M HN 0.402 nan 8.290 nan 0.000 0.495 436 Y N 3.901 124.314 120.300 0.188 0.000 2.610 436 Y HA 0.069 4.620 4.550 0.002 0.000 0.332 436 Y C -1.193 174.681 175.900 -0.044 0.000 1.201 436 Y CA -1.390 56.762 58.100 0.088 0.000 1.465 436 Y CB 0.553 39.049 38.460 0.061 0.000 1.283 436 Y HN 0.104 nan 8.280 nan 0.000 0.563 437 P HA -0.049 nan 4.420 nan 0.000 0.234 437 P C -0.489 176.546 177.300 -0.441 0.000 1.167 437 P CA 1.102 63.735 63.100 -0.778 0.000 0.763 437 P CB 0.341 31.594 31.700 -0.744 0.000 0.835 438 I N 0.250 120.638 120.570 -0.303 0.000 2.530 438 I HA 0.364 4.534 4.170 0.001 0.000 0.297 438 I C 0.283 176.450 176.117 0.083 0.000 1.011 438 I CA -1.700 59.571 61.300 -0.047 0.000 1.107 438 I CB 1.674 39.714 38.000 0.067 0.000 1.285 438 I HN -0.224 nan 8.210 nan 0.000 0.436 439 A N 5.619 128.459 122.820 0.035 0.000 2.671 439 A HA 0.396 4.717 4.320 0.001 0.000 0.306 439 A C 1.075 178.704 177.584 0.075 0.000 1.473 439 A CA -0.236 51.827 52.037 0.044 0.000 1.155 439 A CB -0.443 18.574 19.000 0.028 0.000 1.123 439 A HN 0.635 nan 8.150 nan 0.000 0.545 440 V N 1.735 121.708 119.914 0.097 0.000 2.379 440 V HA -0.065 4.055 4.120 0.001 0.000 0.245 440 V C 1.894 178.022 176.094 0.057 0.000 1.044 440 V CA 2.278 64.630 62.300 0.086 0.000 1.036 440 V CB -0.104 31.766 31.823 0.079 0.000 0.664 440 V HN 0.922 nan 8.190 nan 0.000 0.453 441 S N -3.359 112.358 115.700 0.030 0.000 6.368 441 S HA 0.297 4.768 4.470 0.001 0.000 0.099 441 S C 1.131 175.703 174.600 -0.046 0.000 1.212 441 S CA 0.997 59.181 58.200 -0.027 0.000 1.376 441 S CB 0.164 63.302 63.200 -0.104 0.000 1.894 441 S HN 1.228 nan 8.310 nan 0.000 0.547 442 G N 1.366 110.126 108.800 -0.067 0.000 2.192 442 G HA2 -0.183 3.778 3.960 0.001 0.000 0.193 442 G HA3 -0.183 3.778 3.960 0.001 0.000 0.193 442 G C 0.311 175.141 174.900 -0.116 0.000 0.999 442 G CA 1.024 46.088 45.100 -0.061 0.000 0.659 442 G HN 0.621 nan 8.290 nan 0.000 0.503 443 D N 0.165 120.427 120.400 -0.229 0.000 2.249 443 D HA 0.030 4.671 4.640 0.001 0.000 0.205 443 D C 1.059 177.140 176.300 -0.365 0.000 0.962 443 D CA 0.538 54.342 54.000 -0.326 0.000 0.860 443 D CB 0.023 40.559 40.800 -0.440 0.000 0.955 443 D HN 0.545 nan 8.370 nan 0.000 0.505 444 H N 0.525 119.551 119.070 -0.073 0.000 2.505 444 H HA 0.089 4.646 4.556 0.001 0.000 0.351 444 H C 1.125 176.388 175.328 -0.109 0.000 1.151 444 H CA -0.194 55.797 56.048 -0.096 0.000 1.339 444 H CB 1.305 30.993 29.762 -0.124 0.000 1.483 444 H HN 0.105 nan 8.280 nan 0.000 0.558 445 E N 1.587 121.800 120.200 0.022 0.000 2.160 445 E HA -0.186 4.165 4.350 0.001 0.000 0.195 445 E C 0.616 177.162 176.600 -0.089 0.000 0.991 445 E CA 0.898 57.275 56.400 -0.040 0.000 0.810 445 E CB 0.273 29.950 29.700 -0.039 0.000 0.742 445 E HN 0.481 nan 8.360 nan 0.000 0.466 446 N N 0.634 119.226 118.700 -0.180 0.000 2.416 446 N HA -0.040 4.701 4.740 0.001 0.000 0.177 446 N C 1.332 176.703 175.510 -0.231 0.000 1.036 446 N CA 0.365 53.205 53.050 -0.349 0.000 0.901 446 N CB -0.465 37.483 38.487 -0.899 0.000 0.976 446 N HN 0.307 nan 8.380 nan 0.000 0.444 447 N N 1.017 119.633 118.700 -0.140 0.000 2.096 447 N HA -0.178 4.563 4.740 0.001 0.000 0.195 447 N C 0.541 176.010 175.510 -0.068 0.000 1.017 447 N CA 1.138 54.144 53.050 -0.074 0.000 0.870 447 N CB -0.073 38.390 38.487 -0.040 0.000 1.024 447 N HN 0.225 nan 8.380 nan 0.000 0.434 448 K N 0.074 120.429 120.400 -0.075 0.000 2.520 448 K HA 0.251 4.571 4.320 0.001 0.000 0.205 448 K C -0.316 176.204 176.600 -0.133 0.000 1.035 448 K CA 0.129 56.357 56.287 -0.099 0.000 1.188 448 K CB 0.377 32.837 32.500 -0.067 0.000 0.894 448 K HN 0.160 nan 8.250 nan 0.000 0.497 449 M N -0.097 119.454 119.600 -0.083 0.000 2.644 449 M HA 0.381 4.862 4.480 0.001 0.000 0.304 449 M C -0.893 175.400 176.300 -0.011 0.000 1.215 449 M CA -0.965 54.323 55.300 -0.019 0.000 0.871 449 M CB 1.607 34.314 32.600 0.178 0.000 1.740 449 M HN -0.176 nan 8.290 nan 0.000 0.464 450 F N 0.849 120.802 119.950 0.005 0.000 2.404 450 F HA 0.358 4.885 4.527 0.001 0.000 0.345 450 F C 0.996 176.613 175.800 -0.305 0.000 1.110 450 F CA -0.363 57.597 58.000 -0.067 0.000 1.130 450 F CB 1.280 40.233 39.000 -0.078 0.000 1.129 450 F HN 0.570 nan 8.300 nan 0.000 0.500 451 S N 2.448 117.953 115.700 -0.326 0.000 2.606 451 S HA 0.058 4.529 4.470 0.001 0.000 0.257 451 S C 0.984 175.388 174.600 -0.327 0.000 1.327 451 S CA -0.652 57.010 58.200 -0.896 0.000 0.984 451 S CB 0.719 63.560 63.200 -0.598 0.000 0.941 451 S HN 0.633 nan 8.310 nan 0.000 0.576 452 Q N -0.213 119.415 119.800 -0.286 0.000 2.167 452 Q HA -0.041 4.300 4.340 0.001 0.000 0.202 452 Q C 2.471 178.456 176.000 -0.025 0.000 0.970 452 Q CA 1.195 56.935 55.803 -0.103 0.000 0.855 452 Q CB -1.187 27.508 28.738 -0.071 0.000 0.911 452 Q HN 0.821 nan 8.270 nan 0.000 0.438 453 c N 0.157 118.743 118.600 -0.023 0.000 2.432 453 c HA -0.075 4.496 4.570 0.001 0.000 0.277 453 c C 2.970 177.097 174.090 0.060 0.000 1.249 453 c CA 0.936 57.285 56.329 0.033 0.000 1.725 453 c CB -0.917 41.625 42.510 0.054 0.000 2.028 453 c HN 0.474 nan 8.230 nan 0.000 0.477 454 S N 0.573 116.320 115.700 0.077 0.000 2.356 454 S HA -0.179 4.291 4.470 0.001 0.000 0.223 454 S C 1.851 176.511 174.600 0.100 0.000 1.032 454 S CA 1.370 59.635 58.200 0.109 0.000 1.005 454 S CB -0.270 63.081 63.200 0.252 0.000 0.867 454 S HN 0.636 nan 8.310 nan 0.000 0.449 455 K N 1.014 121.503 120.400 0.148 0.000 2.063 455 K HA -0.152 4.169 4.320 0.001 0.000 0.208 455 K C 2.476 179.223 176.600 0.245 0.000 1.048 455 K CA 1.209 57.665 56.287 0.282 0.000 0.928 455 K CB -0.200 32.398 32.500 0.163 0.000 0.713 455 K HN 0.265 nan 8.250 nan 0.000 0.442 456 Q N 0.882 120.772 119.800 0.150 0.000 2.084 456 Q HA -0.133 4.208 4.340 0.001 0.000 0.202 456 Q C 2.034 178.106 176.000 0.119 0.000 0.978 456 Q CA 1.819 57.712 55.803 0.150 0.000 0.844 456 Q CB 0.040 28.834 28.738 0.093 0.000 0.898 456 Q HN 0.220 nan 8.270 nan 0.000 0.426 457 S N 0.797 116.541 115.700 0.073 0.000 2.368 457 S HA -0.065 4.406 4.470 0.001 0.000 0.224 457 S C 2.018 176.616 174.600 -0.003 0.000 1.029 457 S CA 1.107 59.325 58.200 0.030 0.000 0.988 457 S CB -0.203 63.014 63.200 0.029 0.000 0.838 457 S HN 0.380 nan 8.310 nan 0.000 0.462 458 I N 0.071 120.631 120.570 -0.017 0.000 2.546 458 I HA -0.137 4.034 4.170 0.001 0.000 0.255 458 I C 2.195 178.240 176.117 -0.120 0.000 1.163 458 I CA 1.041 62.257 61.300 -0.140 0.000 1.457 458 I CB -0.241 37.534 38.000 -0.376 0.000 1.092 458 I HN 0.272 nan 8.210 nan 0.000 0.434 459 Y N 2.071 122.305 120.300 -0.110 0.000 2.457 459 Y HA -0.097 4.454 4.550 0.001 0.000 0.292 459 Y C 2.183 178.002 175.900 -0.135 0.000 1.125 459 Y CA 1.035 59.084 58.100 -0.086 0.000 1.254 459 Y CB -0.232 38.242 38.460 0.024 0.000 1.012 459 Y HN 0.015 nan 8.280 nan 0.000 0.555 460 K N -0.915 119.378 120.400 -0.178 0.000 2.097 460 K HA -0.111 4.210 4.320 0.001 0.000 0.206 460 K C 1.576 178.012 176.600 -0.272 0.000 1.049 460 K CA 1.938 58.069 56.287 -0.259 0.000 0.933 460 K CB -0.159 32.259 32.500 -0.136 0.000 0.717 460 K HN 0.444 nan 8.250 nan 0.000 0.442 461 T N -2.432 111.984 114.554 -0.230 0.000 3.043 461 T HA 0.194 4.545 4.350 0.001 0.000 0.272 461 T C 1.544 176.067 174.700 -0.294 0.000 0.990 461 T CA -0.420 61.541 62.100 -0.233 0.000 0.897 461 T CB -0.044 68.715 68.868 -0.182 0.000 1.111 461 T HN 0.065 nan 8.240 nan 0.000 0.529 462 I N 1.669 122.052 120.570 -0.313 0.000 2.163 462 I HA -0.190 3.980 4.170 0.001 0.000 0.243 462 I C 2.450 178.292 176.117 -0.457 0.000 1.085 462 I CA 1.732 62.775 61.300 -0.427 0.000 1.347 462 I CB 0.046 37.782 38.000 -0.441 0.000 1.044 462 I HN 0.294 nan 8.210 nan 0.000 0.408 463 E N 0.206 120.265 120.200 -0.236 0.000 2.031 463 E HA -0.232 4.119 4.350 0.001 0.000 0.193 463 E C 2.259 178.744 176.600 -0.191 0.000 0.994 463 E CA 1.893 58.232 56.400 -0.101 0.000 0.800 463 E CB -0.124 29.579 29.700 0.005 0.000 0.752 463 E HN 0.641 nan 8.360 nan 0.000 0.447 464 S N 1.023 116.595 115.700 -0.214 0.000 2.368 464 S HA -0.139 4.331 4.470 0.001 0.000 0.225 464 S C 1.806 176.249 174.600 -0.262 0.000 1.030 464 S CA 0.788 58.871 58.200 -0.194 0.000 0.999 464 S CB -0.145 62.952 63.200 -0.170 0.000 0.844 464 S HN 0.028 nan 8.310 nan 0.000 0.459 465 K N 2.195 122.368 120.400 -0.377 0.000 2.057 465 K HA 0.173 4.494 4.320 0.001 0.000 0.207 465 K C 2.565 178.718 176.600 -0.746 0.000 1.049 465 K CA 1.336 57.332 56.287 -0.485 0.000 0.931 465 K CB -1.267 30.904 32.500 -0.548 0.000 0.714 465 K HN 0.489 nan 8.250 nan 0.000 0.440 466 A N 1.472 123.665 122.820 -1.044 0.000 1.865 466 A HA -0.263 4.058 4.320 0.001 0.000 0.217 466 A C 2.293 179.693 177.584 -0.307 0.000 1.191 466 A CA 2.097 53.486 52.037 -1.079 0.000 0.623 466 A CB -0.590 18.127 19.000 -0.471 0.000 0.826 466 A HN 0.310 nan 8.150 nan 0.000 0.444 467 Q N -0.127 119.559 119.800 -0.190 0.000 2.170 467 Q HA -0.181 4.160 4.340 0.001 0.000 0.203 467 Q C 1.899 177.859 176.000 -0.068 0.000 0.976 467 Q CA 2.201 57.961 55.803 -0.071 0.000 0.858 467 Q CB -0.316 28.389 28.738 -0.055 0.000 0.907 467 Q HN 0.794 nan 8.270 nan 0.000 0.433 468 E N -1.500 118.628 120.200 -0.120 0.000 2.046 468 E HA -0.122 4.229 4.350 0.001 0.000 0.190 468 E C 1.112 177.695 176.600 -0.027 0.000 0.982 468 E CA 1.523 57.875 56.400 -0.079 0.000 0.800 468 E CB 0.090 29.726 29.700 -0.107 0.000 0.756 468 E HN 0.602 nan 8.360 nan 0.000 0.449 469 c N -0.915 117.691 118.600 0.010 0.000 4.015 469 c HA 0.479 5.049 4.570 0.001 0.000 0.323 469 c C 0.026 174.296 174.090 0.301 0.000 1.724 469 c CA -1.026 55.373 56.329 0.117 0.000 1.828 469 c CB -0.983 41.581 42.510 0.090 0.000 3.083 469 c HN 0.006 nan 8.230 nan 0.000 0.640 470 F N 3.162 123.107 119.950 -0.008 0.000 2.410 470 F HA 0.590 5.117 4.527 0.001 0.000 0.334 470 F C 0.794 176.616 175.800 0.037 0.000 1.134 470 F CA 0.009 58.027 58.000 0.030 0.000 1.227 470 F CB 0.542 39.594 39.000 0.086 0.000 1.194 470 F HN 0.363 nan 8.300 nan 0.000 0.571 471 Q N -0.190 119.724 119.800 0.190 0.000 2.572 471 Q HA 0.328 4.668 4.340 0.001 0.000 0.284 471 Q C -0.974 175.078 176.000 0.087 0.000 1.091 471 Q CA -1.148 54.720 55.803 0.108 0.000 0.840 471 Q CB 2.034 30.805 28.738 0.056 0.000 1.433 471 Q HN 0.583 nan 8.270 nan 0.000 0.471 472 E N 1.306 121.540 120.200 0.055 0.000 2.338 472 E HA 0.066 4.417 4.350 0.001 0.000 0.272 472 E C -0.628 175.984 176.600 0.022 0.000 1.029 472 E CA -0.287 56.135 56.400 0.037 0.000 0.872 472 E CB 0.833 30.550 29.700 0.027 0.000 1.015 472 E HN 0.317 nan 8.360 nan 0.000 0.417 473 R N 2.831 123.340 120.500 0.014 0.000 2.484 473 R HA 0.034 4.375 4.340 0.001 0.000 0.293 473 R C -0.851 175.452 176.300 0.004 0.000 1.023 473 R CA 0.063 56.166 56.100 0.005 0.000 1.037 473 R CB 0.478 30.779 30.300 0.001 0.000 0.951 473 R HN 0.373 nan 8.270 nan 0.000 0.418 474 S N 3.560 119.262 115.700 0.003 0.000 2.513 474 S HA 0.138 4.609 4.470 0.001 0.000 0.276 474 S C -0.350 174.251 174.600 0.002 0.000 1.254 474 S CA -0.681 57.521 58.200 0.003 0.000 1.053 474 S CB 0.999 64.201 63.200 0.003 0.000 0.958 474 S HN 0.625 nan 8.310 nan 0.000 0.491 475 N N 1.469 120.171 118.700 0.002 0.000 2.482 475 N HA 0.580 5.321 4.740 0.001 0.000 0.260 475 N C -0.109 175.401 175.510 0.001 0.000 1.236 475 N CA 0.189 53.240 53.050 0.001 0.000 0.938 475 N CB 0.587 39.074 38.487 0.000 0.000 1.128 475 N HN 0.755 nan 8.380 nan 0.000 0.448 476 A N 0.000 122.820 122.820 0.000 0.000 2.254 476 A HA 0.000 4.321 4.320 0.001 0.000 0.244 476 A CA 0.000 52.037 52.037 0.000 0.000 0.836 476 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 476 A HN 0.000 nan 8.150 nan 0.000 0.486