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_B DATA FIRST_RESID 220 DATA SEQUENCE PMKNTcKLLV VADHRFYRYM GRGEESTTTN YLIELIDRVD DIYRNTAWDN DATA SEQUENCE AGFKGYGIQI EQIRILKSPQ EVKPGEKHYN MAKSYPNEEK DAWDVKMLLE DATA SEQUENCE QFSFDIAEEA SKVcLAHLFT YQDFDMGTLG LAYGGXXRAN SHGGVcPKAY DATA SEQUENCE YSPVGKKNIY LNSGLTSTKN YGKTILTKEA DLVTTHELGH NFGAEHDPDG DATA SEQUENCE LAEcAPNEDQ GGKYVMYPIA VSGDHENNKM FSQcSKQSIY KTIESKAQEc DATA SEQUENCE FQER 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 220 P HA 0.000 nan 4.420 nan 0.000 0.216 220 P C 0.000 177.287 177.300 -0.022 0.000 1.155 220 P CA 0.000 63.148 63.100 0.081 0.000 0.800 220 P CB 0.000 31.760 31.700 0.101 0.000 0.726 221 M N 0.514 120.126 119.600 0.020 0.000 2.248 221 M HA 0.203 4.683 4.480 0.000 0.000 0.265 221 M C 1.216 177.521 176.300 0.009 0.000 1.079 221 M CA 1.747 57.047 55.300 0.001 0.000 1.150 221 M CB -1.218 31.395 32.600 0.021 0.000 1.366 221 M HN 0.102 nan 8.290 nan 0.000 0.433 222 K N 2.809 123.253 120.400 0.073 0.000 2.111 222 K HA 0.210 4.530 4.320 0.000 0.000 0.249 222 K C -0.047 176.704 176.600 0.251 0.000 1.157 222 K CA 0.441 56.820 56.287 0.153 0.000 1.048 222 K CB -0.770 31.838 32.500 0.179 0.000 1.498 222 K HN 0.914 nan 8.250 nan 0.000 0.344 223 N N -0.423 118.322 118.700 0.075 0.000 2.170 223 N HA 0.013 4.753 4.740 0.000 0.000 0.222 223 N C -0.689 174.804 175.510 -0.027 0.000 1.218 223 N CA -0.509 52.489 53.050 -0.087 0.000 0.889 223 N CB 0.894 39.000 38.487 -0.634 0.000 1.083 223 N HN -0.040 nan 8.380 nan 0.000 0.520 224 T N 0.846 115.342 114.554 -0.098 0.000 2.812 224 T HA 0.254 4.604 4.350 0.000 0.000 0.282 224 T C -1.055 173.350 174.700 -0.491 0.000 0.990 224 T CA -0.543 61.408 62.100 -0.248 0.000 0.960 224 T CB 1.830 70.627 68.868 -0.118 0.000 0.948 224 T HN 0.236 nan 8.240 nan 0.000 0.438 225 c N 6.070 124.276 118.600 -0.657 0.000 2.225 225 c HA 0.428 4.998 4.570 0.000 0.000 0.328 225 c C 0.274 174.232 174.090 -0.219 0.000 1.187 225 c CA -1.024 54.956 56.329 -0.583 0.000 1.665 225 c CB -1.218 40.905 42.510 -0.645 0.000 2.253 225 c HN 0.663 nan 8.230 nan 0.000 0.497 226 K N 5.910 126.234 120.400 -0.126 0.000 2.350 226 K HA 0.391 4.711 4.320 0.000 0.000 0.279 226 K C -0.411 176.175 176.600 -0.023 0.000 1.027 226 K CA 0.210 56.463 56.287 -0.056 0.000 0.969 226 K CB 0.788 33.269 32.500 -0.032 0.000 0.954 226 K HN 0.720 nan 8.250 nan 0.000 0.474 227 L N 2.974 124.199 121.223 0.004 0.000 2.334 227 L HA 0.430 4.770 4.340 0.000 0.000 0.276 227 L C -0.280 176.628 176.870 0.063 0.000 1.014 227 L CA -1.366 53.501 54.840 0.046 0.000 0.815 227 L CB 1.215 43.316 42.059 0.070 0.000 1.268 227 L HN 0.323 nan 8.230 nan 0.000 0.428 228 L N 3.539 124.816 121.223 0.089 0.000 2.265 228 L HA 0.529 4.869 4.340 0.000 0.000 0.289 228 L C -0.731 176.246 176.870 0.179 0.000 1.033 228 L CA -0.068 54.836 54.840 0.106 0.000 0.814 228 L CB 1.432 43.539 42.059 0.080 0.000 1.203 228 L HN 0.291 nan 8.230 nan 0.000 0.423 229 V N 6.166 126.189 119.914 0.182 0.000 2.398 229 V HA 0.531 4.652 4.120 0.000 0.000 0.286 229 V C -0.335 175.899 176.094 0.233 0.000 1.026 229 V CA -0.558 61.895 62.300 0.254 0.000 0.868 229 V CB 1.769 33.721 31.823 0.214 0.000 0.982 229 V HN 0.561 nan 8.190 nan 0.000 0.443 230 V N 4.163 124.241 119.914 0.272 0.000 2.448 230 V HA 0.780 4.901 4.120 0.000 0.000 0.295 230 V C 0.236 176.451 176.094 0.202 0.000 1.025 230 V CA -0.606 61.842 62.300 0.245 0.000 0.859 230 V CB 1.775 33.805 31.823 0.344 0.000 0.988 230 V HN 0.944 nan 8.190 nan 0.000 0.431 231 A N 3.707 126.637 122.820 0.183 0.000 2.271 231 A HA 0.727 5.048 4.320 0.000 0.000 0.317 231 A C -0.157 177.582 177.584 0.258 0.000 1.245 231 A CA -0.649 51.487 52.037 0.165 0.000 0.857 231 A CB 0.555 19.670 19.000 0.191 0.000 1.175 231 A HN 0.908 nan 8.150 nan 0.000 0.512 232 D N 1.454 122.022 120.400 0.281 0.000 2.433 232 D HA -0.017 4.623 4.640 0.000 0.000 0.255 232 D C 1.339 177.795 176.300 0.260 0.000 1.226 232 D CA 0.143 54.304 54.000 0.268 0.000 1.015 232 D CB 0.035 40.976 40.800 0.235 0.000 1.091 232 D HN 0.702 nan 8.370 nan 0.000 0.527 233 H N -0.077 119.121 119.070 0.214 0.000 2.421 233 H HA -0.050 4.506 4.556 0.000 0.000 0.298 233 H C 1.434 176.936 175.328 0.289 0.000 1.087 233 H CA 1.141 57.322 56.048 0.221 0.000 1.330 233 H CB -0.098 29.749 29.762 0.141 0.000 1.388 233 H HN 0.367 nan 8.280 nan 0.000 0.526 234 R N -0.431 119.919 120.500 -0.251 0.000 2.073 234 R HA -0.031 4.309 4.340 0.000 0.000 0.229 234 R C 2.322 178.782 176.300 0.266 0.000 1.120 234 R CA 1.279 57.431 56.100 0.086 0.000 0.967 234 R CB -0.430 29.900 30.300 0.050 0.000 0.862 234 R HN 0.230 nan 8.270 nan 0.000 0.436 235 F N 0.590 120.623 119.950 0.140 0.000 2.113 235 F HA -0.239 4.288 4.527 0.000 0.000 0.297 235 F C 2.288 178.124 175.800 0.060 0.000 1.103 235 F CA 1.327 59.400 58.000 0.122 0.000 1.248 235 F CB -0.372 38.722 39.000 0.157 0.000 0.999 235 F HN -0.037 nan 8.300 nan 0.000 0.475 236 Y N 1.206 121.600 120.300 0.157 0.000 2.114 236 Y HA -0.300 4.250 4.550 0.000 0.000 0.282 236 Y C 2.738 178.570 175.900 -0.113 0.000 1.165 236 Y CA 2.460 60.590 58.100 0.051 0.000 1.148 236 Y CB -0.644 37.879 38.460 0.105 0.000 0.972 236 Y HN 0.110 nan 8.280 nan 0.000 0.504 237 R N -1.301 119.085 120.500 -0.189 0.000 2.057 237 R HA -0.151 4.189 4.340 0.000 0.000 0.229 237 R C 1.627 177.554 176.300 -0.623 0.000 1.136 237 R CA 1.922 57.740 56.100 -0.470 0.000 0.952 237 R CB -0.712 29.325 30.300 -0.438 0.000 0.848 237 R HN 0.431 nan 8.270 nan 0.000 0.430 238 Y N -0.922 119.119 120.300 -0.431 0.000 2.500 238 Y HA 0.179 4.729 4.550 0.000 0.000 0.270 238 Y C 1.792 177.191 175.900 -0.835 0.000 1.134 238 Y CA 0.141 57.831 58.100 -0.683 0.000 1.293 238 Y CB 0.567 38.397 38.460 -1.050 0.000 1.063 238 Y HN 0.068 nan 8.280 nan 0.000 0.534 239 M N -2.257 116.911 119.600 -0.720 0.000 2.532 239 M HA 0.321 4.801 4.480 0.000 0.000 0.244 239 M C 1.803 177.717 176.300 -0.643 0.000 1.390 239 M CA 0.742 55.518 55.300 -0.873 0.000 1.132 239 M CB -0.389 31.211 32.600 -1.666 0.000 1.466 239 M HN 0.180 nan 8.290 nan 0.000 0.550 240 G N 0.217 108.699 108.800 -0.530 0.000 3.284 240 G HA2 0.281 4.241 3.960 0.000 0.000 0.236 240 G HA3 0.281 4.241 3.960 0.000 0.000 0.236 240 G C 0.903 175.599 174.900 -0.341 0.000 1.158 240 G CA 0.536 45.446 45.100 -0.316 0.000 0.774 240 G HN 0.593 nan 8.290 nan 0.000 0.545 241 R N -0.064 120.209 120.500 -0.379 0.000 3.502 241 R HA -0.046 4.295 4.340 0.000 0.000 0.266 241 R C 1.791 177.844 176.300 -0.412 0.000 1.077 241 R CA 1.665 57.561 56.100 -0.340 0.000 0.718 241 R CB -2.639 27.529 30.300 -0.220 0.000 1.120 241 R HN 2.188 nan 8.270 nan 0.000 0.457 242 G N -1.720 106.664 108.800 -0.694 0.000 2.225 242 G HA2 -0.259 3.702 3.960 0.000 0.000 0.267 242 G HA3 -0.259 3.702 3.960 0.000 0.000 0.267 242 G C -0.095 174.375 174.900 -0.717 0.000 1.024 242 G CA 0.722 45.230 45.100 -0.986 0.000 0.784 242 G HN 1.220 nan 8.290 nan 0.000 0.507 243 E N -1.004 118.893 120.200 -0.506 0.000 2.210 243 E HA 0.408 4.758 4.350 0.000 0.000 0.266 243 E C 0.820 177.491 176.600 0.119 0.000 0.883 243 E CA -0.565 55.785 56.400 -0.084 0.000 0.761 243 E CB 1.822 31.481 29.700 -0.068 0.000 1.156 243 E HN 0.257 nan 8.360 nan 0.000 0.412 244 E N 1.912 122.271 120.200 0.265 0.000 2.038 244 E HA -0.231 4.119 4.350 0.000 0.000 0.195 244 E C 1.766 178.455 176.600 0.147 0.000 1.000 244 E CA 2.080 58.626 56.400 0.244 0.000 0.803 244 E CB 0.147 29.946 29.700 0.164 0.000 0.750 244 E HN 0.554 nan 8.360 nan 0.000 0.448 245 S N -0.211 115.546 115.700 0.094 0.000 2.359 245 S HA -0.217 4.254 4.470 0.000 0.000 0.223 245 S C 2.150 176.791 174.600 0.068 0.000 1.039 245 S CA 1.932 60.173 58.200 0.067 0.000 1.042 245 S CB -1.123 62.103 63.200 0.044 0.000 0.915 245 S HN 0.274 nan 8.310 nan 0.000 0.439 246 T N 2.114 116.696 114.554 0.047 0.000 2.684 246 T HA -0.096 4.254 4.350 0.000 0.000 0.267 246 T C 2.077 176.830 174.700 0.088 0.000 1.036 246 T CA 1.981 64.103 62.100 0.038 0.000 1.148 246 T CB -1.252 67.599 68.868 -0.027 0.000 0.863 246 T HN 0.608 nan 8.240 nan 0.000 0.436 247 T N 2.073 116.689 114.554 0.104 0.000 2.684 247 T HA -0.144 4.206 4.350 0.000 0.000 0.267 247 T C 2.307 177.142 174.700 0.224 0.000 1.036 247 T CA 1.833 64.057 62.100 0.206 0.000 1.148 247 T CB -0.854 68.191 68.868 0.295 0.000 0.863 247 T HN 0.436 nan 8.240 nan 0.000 0.436 248 T N 2.735 117.384 114.554 0.157 0.000 2.674 248 T HA -0.121 4.229 4.350 0.000 0.000 0.265 248 T C 2.055 176.811 174.700 0.094 0.000 1.039 248 T CA 1.199 63.365 62.100 0.110 0.000 1.150 248 T CB -0.457 68.463 68.868 0.086 0.000 0.864 248 T HN 0.323 nan 8.240 nan 0.000 0.427 249 N N 0.572 119.330 118.700 0.096 0.000 2.104 249 N HA -0.104 4.636 4.740 0.000 0.000 0.190 249 N C 1.587 177.150 175.510 0.089 0.000 1.024 249 N CA 1.145 54.239 53.050 0.073 0.000 0.853 249 N CB -0.706 37.818 38.487 0.062 0.000 1.008 249 N HN 0.474 nan 8.380 nan 0.000 0.424 250 Y N 1.720 122.037 120.300 0.028 0.000 2.128 250 Y HA -0.126 4.424 4.550 0.000 0.000 0.284 250 Y C 2.204 178.093 175.900 -0.018 0.000 1.154 250 Y CA 1.480 59.602 58.100 0.038 0.000 1.149 250 Y CB -0.421 38.102 38.460 0.106 0.000 0.976 250 Y HN -0.028 nan 8.280 nan 0.000 0.505 251 L N -0.644 120.674 121.223 0.158 0.000 2.056 251 L HA -0.208 4.132 4.340 0.000 0.000 0.207 251 L C 2.453 179.254 176.870 -0.114 0.000 1.078 251 L CA 1.296 56.065 54.840 -0.120 0.000 0.749 251 L CB -0.602 41.316 42.059 -0.236 0.000 0.901 251 L HN 0.250 nan 8.230 nan 0.000 0.433 252 I N -0.176 120.368 120.570 -0.043 0.000 2.163 252 I HA -0.290 3.880 4.170 0.000 0.000 0.243 252 I C 2.597 178.681 176.117 -0.055 0.000 1.085 252 I CA 1.478 62.757 61.300 -0.035 0.000 1.347 252 I CB -0.238 37.758 38.000 -0.008 0.000 1.044 252 I HN 0.305 nan 8.210 nan 0.000 0.408 253 E N 0.519 120.672 120.200 -0.078 0.000 2.072 253 E HA -0.246 4.104 4.350 0.000 0.000 0.191 253 E C 2.250 178.774 176.600 -0.126 0.000 0.985 253 E CA 1.147 57.488 56.400 -0.098 0.000 0.801 253 E CB -0.167 29.463 29.700 -0.117 0.000 0.750 253 E HN 0.462 nan 8.360 nan 0.000 0.452 254 L N 1.183 122.290 121.223 -0.195 0.000 1.994 254 L HA -0.204 4.136 4.340 0.000 0.000 0.208 254 L C 2.269 179.106 176.870 -0.055 0.000 1.071 254 L CA 1.152 55.896 54.840 -0.159 0.000 0.745 254 L CB -0.147 41.792 42.059 -0.201 0.000 0.892 254 L HN 0.104 nan 8.230 nan 0.000 0.431 255 I N 0.286 120.824 120.570 -0.053 0.000 2.264 255 I HA -0.310 3.860 4.170 0.000 0.000 0.248 255 I C 2.216 178.333 176.117 -0.000 0.000 1.111 255 I CA 1.886 63.181 61.300 -0.007 0.000 1.382 255 I CB -1.455 36.541 38.000 -0.006 0.000 1.060 255 I HN 0.480 nan 8.210 nan 0.000 0.418 256 D N 0.831 121.222 120.400 -0.015 0.000 2.117 256 D HA -0.183 4.457 4.640 0.000 0.000 0.197 256 D C 2.368 178.674 176.300 0.010 0.000 0.987 256 D CA 1.312 55.309 54.000 -0.004 0.000 0.829 256 D CB 0.115 40.906 40.800 -0.015 0.000 0.961 256 D HN 0.196 nan 8.370 nan 0.000 0.460 257 R N -0.284 120.216 120.500 0.000 0.000 2.092 257 R HA -0.028 4.312 4.340 0.000 0.000 0.231 257 R C 2.407 178.740 176.300 0.054 0.000 1.119 257 R CA 0.861 56.969 56.100 0.013 0.000 0.970 257 R CB -0.240 30.054 30.300 -0.010 0.000 0.864 257 R HN 0.167 nan 8.270 nan 0.000 0.440 258 V N 1.509 121.469 119.914 0.076 0.000 2.343 258 V HA -0.247 3.874 4.120 0.000 0.000 0.247 258 V C 1.910 178.144 176.094 0.234 0.000 1.051 258 V CA 2.164 64.559 62.300 0.158 0.000 1.036 258 V CB -0.508 31.404 31.823 0.149 0.000 0.654 258 V HN 0.304 nan 8.190 nan 0.000 0.451 259 D N 0.112 120.590 120.400 0.129 0.000 2.149 259 D HA -0.215 4.425 4.640 0.000 0.000 0.198 259 D C 1.742 178.138 176.300 0.160 0.000 0.990 259 D CA 1.414 55.491 54.000 0.128 0.000 0.839 259 D CB -0.151 40.677 40.800 0.047 0.000 0.948 259 D HN 0.396 nan 8.370 nan 0.000 0.460 260 D N -0.225 120.238 120.400 0.104 0.000 2.123 260 D HA -0.147 4.493 4.640 0.000 0.000 0.196 260 D C 2.234 178.586 176.300 0.087 0.000 0.992 260 D CA 0.680 54.725 54.000 0.074 0.000 0.833 260 D CB -0.268 40.555 40.800 0.039 0.000 0.954 260 D HN 0.393 nan 8.370 nan 0.000 0.455 261 I N -0.107 120.529 120.570 0.110 0.000 2.127 261 I HA -0.324 3.846 4.170 0.000 0.000 0.241 261 I C 2.207 178.368 176.117 0.074 0.000 1.075 261 I CA 1.146 62.480 61.300 0.057 0.000 1.334 261 I CB -0.348 37.661 38.000 0.015 0.000 1.040 261 I HN 0.008 nan 8.210 nan 0.000 0.405 262 Y N 0.894 121.282 120.300 0.146 0.000 2.128 262 Y HA -0.222 4.328 4.550 0.000 0.000 0.284 262 Y C 2.786 178.773 175.900 0.145 0.000 1.154 262 Y CA 1.349 59.571 58.100 0.204 0.000 1.149 262 Y CB -0.320 38.232 38.460 0.153 0.000 0.976 262 Y HN 0.024 nan 8.280 nan 0.000 0.505 263 R N 0.068 120.714 120.500 0.243 0.000 2.096 263 R HA -0.121 4.220 4.340 0.000 0.000 0.235 263 R C 1.388 177.717 176.300 0.049 0.000 1.127 263 R CA 1.153 57.339 56.100 0.143 0.000 0.968 263 R CB -0.939 29.414 30.300 0.088 0.000 0.861 263 R HN 0.409 nan 8.270 nan 0.000 0.440 264 N N 0.499 119.202 118.700 0.004 0.000 2.515 264 N HA -0.036 4.704 4.740 0.000 0.000 0.185 264 N C -0.158 175.265 175.510 -0.146 0.000 1.109 264 N CA 0.442 53.461 53.050 -0.051 0.000 0.903 264 N CB 0.124 38.589 38.487 -0.037 0.000 0.969 264 N HN 0.091 nan 8.380 nan 0.000 0.450 265 T N 1.033 115.430 114.554 -0.262 0.000 2.761 265 T HA 0.371 4.722 4.350 0.000 0.000 0.296 265 T C 0.275 174.543 174.700 -0.720 0.000 0.934 265 T CA -0.476 61.260 62.100 -0.606 0.000 1.091 265 T CB 1.262 69.493 68.868 -1.063 0.000 0.896 265 T HN 0.071 nan 8.240 nan 0.000 0.515 266 A N 3.510 126.032 122.820 -0.496 0.000 2.621 266 A HA 0.349 4.669 4.320 0.000 0.000 0.329 266 A C 0.741 178.137 177.584 -0.313 0.000 1.458 266 A CA -0.864 50.999 52.037 -0.290 0.000 1.052 266 A CB -0.339 18.581 19.000 -0.133 0.000 1.142 266 A HN 1.105 nan 8.150 nan 0.000 0.523 267 W N 1.131 122.460 121.300 0.049 0.000 2.359 267 W HA -0.163 4.497 4.660 0.000 0.000 0.275 267 W C 1.109 177.406 176.519 -0.370 0.000 1.217 267 W CA 1.273 58.588 57.345 -0.050 0.000 1.196 267 W CB 0.122 29.688 29.460 0.177 0.000 1.129 267 W HN 0.817 nan 8.180 nan 0.000 0.566 268 D N -1.696 118.533 120.400 -0.285 0.000 2.479 268 D HA -0.027 4.613 4.640 0.000 0.000 0.218 268 D C 0.330 176.516 176.300 -0.190 0.000 1.177 268 D CA 0.051 53.781 54.000 -0.451 0.000 0.830 268 D CB -1.103 39.303 40.800 -0.657 0.000 1.014 268 D HN 0.056 nan 8.370 nan 0.000 0.503 269 N N -0.298 118.324 118.700 -0.129 0.000 2.741 269 N HA -0.204 4.536 4.740 0.000 0.000 0.251 269 N C 0.351 175.830 175.510 -0.052 0.000 1.112 269 N CA 1.079 54.077 53.050 -0.087 0.000 0.750 269 N CB -1.221 37.221 38.487 -0.074 0.000 1.119 269 N HN 0.566 nan 8.380 nan 0.000 0.561 270 A N -0.054 122.747 122.820 -0.032 0.000 2.751 270 A HA 0.761 5.081 4.320 0.000 0.000 0.201 270 A C 1.299 178.905 177.584 0.037 0.000 1.619 270 A CA 0.606 52.646 52.037 0.005 0.000 1.607 270 A CB -0.287 18.722 19.000 0.015 0.000 1.580 270 A HN 0.226 nan 8.150 nan 0.000 0.499 271 G N -1.138 107.716 108.800 0.090 0.000 3.774 271 G HA2 0.394 4.354 3.960 0.000 0.000 0.287 271 G HA3 0.394 4.354 3.960 0.000 0.000 0.287 271 G C -0.420 174.605 174.900 0.208 0.000 1.030 271 G CA 0.037 45.206 45.100 0.114 0.000 0.824 271 G HN 0.278 nan 8.290 nan 0.000 0.518 272 F N 3.240 123.245 119.950 0.092 0.000 2.606 272 F HA 0.396 4.923 4.527 0.000 0.000 0.347 272 F C 0.990 176.983 175.800 0.323 0.000 1.207 272 F CA -0.922 57.217 58.000 0.232 0.000 1.306 272 F CB -0.092 39.027 39.000 0.199 0.000 1.657 272 F HN 0.066 nan 8.300 nan 0.000 0.606 273 K N -0.263 120.230 120.400 0.155 0.000 2.307 273 K HA 0.809 5.129 4.320 0.000 0.000 0.239 273 K C 0.696 177.364 176.600 0.113 0.000 1.083 273 K CA -0.571 55.796 56.287 0.133 0.000 0.913 273 K CB 0.875 33.380 32.500 0.009 0.000 1.322 273 K HN 0.212 nan 8.250 nan 0.000 0.514 274 G N -0.493 108.357 108.800 0.083 0.000 2.143 274 G HA2 -0.250 3.710 3.960 0.000 0.000 0.249 274 G HA3 -0.250 3.710 3.960 0.000 0.000 0.249 274 G C -0.862 173.991 174.900 -0.079 0.000 0.981 274 G CA 0.308 45.394 45.100 -0.022 0.000 0.665 274 G HN 0.453 nan 8.290 nan 0.000 0.528 275 Y N 0.402 120.831 120.300 0.214 0.000 2.308 275 Y HA 0.565 5.115 4.550 0.000 0.000 0.329 275 Y C 1.112 177.196 175.900 0.306 0.000 1.111 275 Y CA 0.800 59.080 58.100 0.299 0.000 1.179 275 Y CB 1.858 40.600 38.460 0.470 0.000 1.201 275 Y HN 0.450 nan 8.280 nan 0.000 0.483 276 G N 1.965 110.916 108.800 0.252 0.000 2.578 276 G HA2 0.545 4.505 3.960 0.000 0.000 0.302 276 G HA3 0.545 4.505 3.960 0.000 0.000 0.302 276 G C -1.555 173.313 174.900 -0.053 0.000 1.243 276 G CA -0.720 44.450 45.100 0.117 0.000 0.843 276 G HN 0.689 nan 8.290 nan 0.000 0.486 277 I N -2.795 117.720 120.570 -0.093 0.000 3.002 277 I HA 0.913 5.083 4.170 0.000 0.000 0.310 277 I C -0.966 175.112 176.117 -0.065 0.000 1.087 277 I CA -1.024 60.210 61.300 -0.109 0.000 1.017 277 I CB 2.549 40.461 38.000 -0.147 0.000 1.226 277 I HN 0.632 nan 8.210 nan 0.000 0.443 278 Q N 2.761 122.528 119.800 -0.054 0.000 2.403 278 Q HA 0.484 4.824 4.340 0.000 0.000 0.267 278 Q C -1.842 174.150 176.000 -0.014 0.000 0.991 278 Q CA -0.635 55.150 55.803 -0.030 0.000 0.906 278 Q CB 2.770 31.487 28.738 -0.035 0.000 1.422 278 Q HN 0.769 nan 8.270 nan 0.000 0.400 279 I N 3.209 123.779 120.570 0.001 0.000 2.533 279 I HA -0.007 4.163 4.170 0.000 0.000 0.284 279 I C 1.207 177.332 176.117 0.013 0.000 1.109 279 I CA 0.502 61.813 61.300 0.018 0.000 1.412 279 I CB 0.862 38.876 38.000 0.023 0.000 1.396 279 I HN 0.810 nan 8.210 nan 0.000 0.543 280 E N 4.904 125.115 120.200 0.019 0.000 2.099 280 E HA 0.041 4.391 4.350 0.000 0.000 0.191 280 E C 0.448 177.062 176.600 0.022 0.000 0.962 280 E CA 0.420 56.828 56.400 0.013 0.000 0.826 280 E CB 0.629 30.333 29.700 0.008 0.000 0.788 280 E HN 0.671 nan 8.360 nan 0.000 0.461 281 Q N 0.460 120.282 119.800 0.036 0.000 2.345 281 Q HA 0.422 4.762 4.340 0.000 0.000 0.275 281 Q C -1.633 174.405 176.000 0.064 0.000 1.063 281 Q CA -0.542 55.288 55.803 0.044 0.000 0.819 281 Q CB 1.922 30.684 28.738 0.041 0.000 1.356 281 Q HN 0.127 nan 8.270 nan 0.000 0.418 282 I N 2.031 122.638 120.570 0.063 0.000 2.378 282 I HA 0.607 4.777 4.170 0.000 0.000 0.291 282 I C -0.049 176.119 176.117 0.086 0.000 0.992 282 I CA -0.430 60.916 61.300 0.078 0.000 1.154 282 I CB 1.736 39.774 38.000 0.063 0.000 1.315 282 I HN 0.675 nan 8.210 nan 0.000 0.448 283 R N 6.426 126.994 120.500 0.113 0.000 2.388 283 R HA 0.775 5.115 4.340 0.000 0.000 0.314 283 R C -1.166 175.211 176.300 0.129 0.000 0.959 283 R CA -0.450 55.720 56.100 0.117 0.000 0.851 283 R CB 0.742 31.129 30.300 0.146 0.000 1.168 283 R HN 0.656 nan 8.270 nan 0.000 0.472 284 I N 2.914 123.537 120.570 0.090 0.000 2.336 284 I HA 0.390 4.560 4.170 0.000 0.000 0.292 284 I C -0.142 175.974 176.117 -0.000 0.000 0.991 284 I CA -0.716 60.629 61.300 0.075 0.000 1.227 284 I CB 1.954 40.001 38.000 0.079 0.000 1.366 284 I HN 0.504 nan 8.210 nan 0.000 0.466 285 L N 7.246 128.480 121.223 0.019 0.000 2.272 285 L HA 0.399 4.739 4.340 0.000 0.000 0.284 285 L C 0.982 177.751 176.870 -0.168 0.000 1.045 285 L CA -0.505 54.321 54.840 -0.023 0.000 0.842 285 L CB 0.710 42.819 42.059 0.083 0.000 1.224 285 L HN 0.624 nan 8.230 nan 0.000 0.430 286 K N 1.766 121.938 120.400 -0.378 0.000 2.155 286 K HA 0.060 4.380 4.320 0.000 0.000 0.203 286 K C 1.006 177.477 176.600 -0.215 0.000 1.052 286 K CA 0.998 56.846 56.287 -0.732 0.000 0.948 286 K CB 0.145 32.245 32.500 -0.666 0.000 0.728 286 K HN 0.763 nan 8.250 nan 0.000 0.448 287 S N 1.341 116.982 115.700 -0.098 0.000 2.599 287 S HA 0.519 4.989 4.470 0.000 0.000 0.294 287 S C -2.760 171.771 174.600 -0.115 0.000 1.094 287 S CA -2.032 56.133 58.200 -0.058 0.000 0.931 287 S CB 1.034 64.191 63.200 -0.072 0.000 1.093 287 S HN -0.266 nan 8.310 nan 0.000 0.488 288 P HA 0.284 nan 4.420 nan 0.000 0.270 288 P C -0.892 176.285 177.300 -0.205 0.000 1.223 288 P CA -0.167 62.673 63.100 -0.434 0.000 0.785 288 P CB 0.377 31.735 31.700 -0.570 0.000 0.923 289 Q N 1.129 120.825 119.800 -0.174 0.000 2.279 289 Q HA 0.406 4.746 4.340 0.000 0.000 0.256 289 Q C -0.115 175.798 176.000 -0.145 0.000 0.937 289 Q CA -0.132 55.530 55.803 -0.234 0.000 0.933 289 Q CB -0.142 28.272 28.738 -0.541 0.000 1.189 289 Q HN 0.472 nan 8.270 nan 0.000 0.417 290 E N 2.316 122.444 120.200 -0.121 0.000 2.360 290 E HA 0.495 4.846 4.350 0.000 0.000 0.269 290 E C -0.558 176.016 176.600 -0.044 0.000 1.022 290 E CA 0.101 56.462 56.400 -0.066 0.000 0.887 290 E CB 0.641 30.309 29.700 -0.054 0.000 0.990 290 E HN 0.785 nan 8.360 nan 0.000 0.426 291 V N -0.787 119.123 119.914 -0.006 0.000 2.823 291 V HA 0.694 4.815 4.120 0.000 0.000 0.312 291 V C -0.048 176.057 176.094 0.018 0.000 1.072 291 V CA -1.490 60.823 62.300 0.023 0.000 0.937 291 V CB 1.651 33.509 31.823 0.059 0.000 1.013 291 V HN 0.714 nan 8.190 nan 0.000 0.430 292 K N 2.895 123.309 120.400 0.022 0.000 2.219 292 K HA 0.381 4.701 4.320 0.000 0.000 0.258 292 K C -2.420 174.188 176.600 0.013 0.000 1.008 292 K CA -1.465 54.832 56.287 0.016 0.000 0.928 292 K CB 0.564 33.076 32.500 0.020 0.000 0.983 292 K HN 0.619 nan 8.250 nan 0.000 0.484 293 P HA -0.047 nan 4.420 nan 0.000 0.265 293 P C 0.481 177.783 177.300 0.004 0.000 1.222 293 P CA 0.640 63.745 63.100 0.008 0.000 0.767 293 P CB 0.604 32.309 31.700 0.009 0.000 0.801 294 G N 3.013 111.812 108.800 -0.002 0.000 2.349 294 G HA2 -0.203 3.757 3.960 0.000 0.000 0.213 294 G HA3 -0.203 3.757 3.960 0.000 0.000 0.213 294 G C 0.171 175.040 174.900 -0.052 0.000 1.044 294 G CA 0.188 45.278 45.100 -0.018 0.000 0.633 294 G HN 0.735 nan 8.290 nan 0.000 0.506 295 E N 1.496 121.681 120.200 -0.026 0.000 2.408 295 E HA 0.596 4.946 4.350 0.000 0.000 0.259 295 E C -0.080 176.508 176.600 -0.021 0.000 1.110 295 E CA -0.050 56.340 56.400 -0.017 0.000 0.929 295 E CB 0.566 30.287 29.700 0.034 0.000 0.971 295 E HN 0.453 nan 8.360 nan 0.000 0.438 296 K N 1.185 121.586 120.400 0.003 0.000 2.443 296 K HA 0.388 4.708 4.320 0.000 0.000 0.251 296 K C -1.088 175.674 176.600 0.270 0.000 0.972 296 K CA -0.950 55.384 56.287 0.077 0.000 0.833 296 K CB 1.816 34.275 32.500 -0.069 0.000 1.317 296 K HN 0.496 nan 8.250 nan 0.000 0.441 297 H N 1.272 120.510 119.070 0.280 0.000 2.974 297 H HA 0.050 4.606 4.556 0.000 0.000 0.366 297 H C -0.120 175.428 175.328 0.367 0.000 1.155 297 H CA -0.544 55.672 56.048 0.279 0.000 1.186 297 H CB 1.201 31.042 29.762 0.131 0.000 1.799 297 H HN 0.768 nan 8.280 nan 0.000 0.541 298 Y N 3.080 123.348 120.300 -0.053 0.000 2.333 298 Y HA -0.120 4.431 4.550 0.000 0.000 0.290 298 Y C 1.174 177.224 175.900 0.249 0.000 1.144 298 Y CA 1.575 59.648 58.100 -0.046 0.000 1.228 298 Y CB -0.275 38.123 38.460 -0.103 0.000 0.985 298 Y HN 0.349 nan 8.280 nan 0.000 0.542 299 N N 1.120 119.781 118.700 -0.066 0.000 2.276 299 N HA 0.075 4.816 4.740 0.000 0.000 0.212 299 N C 0.172 175.855 175.510 0.288 0.000 1.127 299 N CA -0.136 52.970 53.050 0.094 0.000 0.834 299 N CB -0.303 38.067 38.487 -0.195 0.000 1.014 299 N HN 0.586 nan 8.380 nan 0.000 0.491 300 M N -1.592 118.229 119.600 0.370 0.000 2.226 300 M HA 0.338 4.819 4.480 0.000 0.000 0.324 300 M C 1.093 177.570 176.300 0.296 0.000 1.112 300 M CA 0.012 55.468 55.300 0.260 0.000 1.176 300 M CB 0.977 33.746 32.600 0.283 0.000 1.430 300 M HN -0.064 nan 8.290 nan 0.000 0.462 301 A N 1.926 124.813 122.820 0.112 0.000 1.873 301 A HA 0.119 4.440 4.320 0.000 0.000 0.215 301 A C 1.435 179.155 177.584 0.227 0.000 1.186 301 A CA 2.028 54.133 52.037 0.113 0.000 0.616 301 A CB -1.014 17.988 19.000 0.004 0.000 0.823 301 A HN 0.925 nan 8.150 nan 0.000 0.442 302 K N 0.107 120.603 120.400 0.161 0.000 2.098 302 K HA 0.606 4.926 4.320 0.000 0.000 0.257 302 K C 0.157 176.809 176.600 0.086 0.000 0.999 302 K CA 0.053 56.407 56.287 0.111 0.000 0.924 302 K CB 0.208 32.737 32.500 0.049 0.000 1.028 302 K HN 0.360 nan 8.250 nan 0.000 0.466 303 S N -0.573 115.119 115.700 -0.013 0.000 2.632 303 S HA 0.578 5.048 4.470 0.000 0.000 0.267 303 S C -0.920 173.372 174.600 -0.513 0.000 1.276 303 S CA -0.291 57.776 58.200 -0.223 0.000 0.998 303 S CB 0.274 63.447 63.200 -0.045 0.000 0.953 303 S HN 0.573 nan 8.310 nan 0.000 0.547 304 Y N 2.046 121.614 120.300 -1.221 0.000 2.457 304 Y HA 0.393 4.944 4.550 0.000 0.000 0.343 304 Y C -2.135 173.494 175.900 -0.452 0.000 0.994 304 Y CA -1.999 55.528 58.100 -0.956 0.000 1.031 304 Y CB 2.161 39.752 38.460 -1.448 0.000 1.246 304 Y HN 0.410 nan 8.280 nan 0.000 0.449 305 P HA -0.052 nan 4.420 nan 0.000 0.227 305 P C -0.316 176.561 177.300 -0.705 0.000 1.161 305 P CA 0.892 63.162 63.100 -1.384 0.000 0.788 305 P CB 0.468 31.619 31.700 -0.914 0.000 0.822 306 N N 0.863 119.334 118.700 -0.382 0.000 2.426 306 N HA 0.031 4.771 4.740 0.000 0.000 0.257 306 N C 0.906 176.320 175.510 -0.161 0.000 1.002 306 N CA -0.060 52.860 53.050 -0.217 0.000 0.942 306 N CB 0.913 39.318 38.487 -0.136 0.000 1.112 306 N HN -0.035 nan 8.380 nan 0.000 0.499 307 E N 2.738 122.865 120.200 -0.122 0.000 2.110 307 E HA -0.227 4.123 4.350 0.000 0.000 0.193 307 E C 1.294 177.871 176.600 -0.038 0.000 0.988 307 E CA 1.577 57.937 56.400 -0.067 0.000 0.804 307 E CB 0.338 30.014 29.700 -0.040 0.000 0.745 307 E HN 0.776 nan 8.360 nan 0.000 0.458 308 E N 1.456 121.632 120.200 -0.040 0.000 2.204 308 E HA -0.103 4.247 4.350 0.000 0.000 0.194 308 E C 0.776 177.364 176.600 -0.020 0.000 0.989 308 E CA 0.861 57.247 56.400 -0.024 0.000 0.824 308 E CB -0.289 29.396 29.700 -0.025 0.000 0.756 308 E HN 0.012 nan 8.360 nan 0.000 0.477 309 K N 0.433 120.816 120.400 -0.029 0.000 2.185 309 K HA 0.196 4.516 4.320 0.000 0.000 0.271 309 K C 0.342 176.936 176.600 -0.011 0.000 1.013 309 K CA 0.212 56.487 56.287 -0.021 0.000 0.943 309 K CB 1.347 33.835 32.500 -0.020 0.000 0.998 309 K HN 0.229 nan 8.250 nan 0.000 0.468 310 D N 0.831 121.216 120.400 -0.025 0.000 2.178 310 D HA -0.099 4.541 4.640 0.000 0.000 0.201 310 D C -0.047 176.236 176.300 -0.028 0.000 0.980 310 D CA 1.052 55.027 54.000 -0.041 0.000 0.842 310 D CB 0.386 41.128 40.800 -0.097 0.000 0.948 310 D HN 0.581 nan 8.370 nan 0.000 0.472 311 A N -1.308 121.507 122.820 -0.009 0.000 2.386 311 A HA 0.535 4.855 4.320 0.000 0.000 0.308 311 A C -1.082 176.661 177.584 0.266 0.000 1.128 311 A CA -0.796 51.283 52.037 0.069 0.000 0.789 311 A CB 0.449 19.372 19.000 -0.128 0.000 1.325 311 A HN 0.208 nan 8.150 nan 0.000 0.437 312 W N 0.448 121.858 121.300 0.183 0.000 1.992 312 W HA 0.255 4.915 4.660 0.001 0.000 0.360 312 W C 0.777 177.431 176.519 0.224 0.000 1.369 312 W CA 0.679 58.154 57.345 0.217 0.000 1.403 312 W CB 0.409 30.035 29.460 0.275 0.000 1.215 312 W HN 0.674 nan 8.180 nan 0.000 0.643 313 D N 0.890 121.546 120.400 0.427 0.000 2.348 313 D HA -0.047 4.593 4.640 0.000 0.000 0.253 313 D C 0.994 177.417 176.300 0.205 0.000 1.161 313 D CA -0.023 54.121 54.000 0.240 0.000 0.876 313 D CB 1.789 42.681 40.800 0.154 0.000 1.160 313 D HN 0.270 nan 8.370 nan 0.000 0.459 314 V N 5.319 125.200 119.914 -0.055 0.000 2.332 314 V HA -0.258 3.862 4.120 0.000 0.000 0.248 314 V C 2.335 178.292 176.094 -0.229 0.000 1.055 314 V CA 1.882 63.931 62.300 -0.418 0.000 1.038 314 V CB -0.236 31.047 31.823 -0.900 0.000 0.651 314 V HN 0.600 nan 8.190 nan 0.000 0.450 315 K N -0.979 119.359 120.400 -0.104 0.000 2.026 315 K HA -0.160 4.161 4.320 0.000 0.000 0.208 315 K C 2.154 178.779 176.600 0.042 0.000 1.048 315 K CA 2.024 58.288 56.287 -0.040 0.000 0.929 315 K CB -0.275 32.224 32.500 -0.001 0.000 0.713 315 K HN 0.450 nan 8.250 nan 0.000 0.439 316 M N 0.395 120.077 119.600 0.138 0.000 2.159 316 M HA -0.165 4.315 4.480 0.000 0.000 0.263 316 M C 2.246 178.685 176.300 0.231 0.000 1.063 316 M CA 1.124 56.589 55.300 0.276 0.000 1.110 316 M CB -0.306 32.567 32.600 0.456 0.000 1.374 316 M HN 0.124 nan 8.290 nan 0.000 0.411 317 L N 0.553 121.825 121.223 0.081 0.000 2.056 317 L HA -0.135 4.205 4.340 0.000 0.000 0.207 317 L C 2.146 178.854 176.870 -0.270 0.000 1.078 317 L CA 1.559 56.141 54.840 -0.430 0.000 0.749 317 L CB -0.683 41.100 42.059 -0.460 0.000 0.901 317 L HN 0.188 nan 8.230 nan 0.000 0.433 318 L N -0.180 120.941 121.223 -0.170 0.000 2.093 318 L HA -0.186 4.154 4.340 0.000 0.000 0.208 318 L C 2.494 179.399 176.870 0.058 0.000 1.085 318 L CA 2.069 56.834 54.840 -0.125 0.000 0.755 318 L CB -0.743 41.141 42.059 -0.292 0.000 0.904 318 L HN 0.557 nan 8.230 nan 0.000 0.435 319 E N -1.210 119.050 120.200 0.101 0.000 2.077 319 E HA -0.313 4.038 4.350 0.000 0.000 0.193 319 E C 2.180 178.839 176.600 0.098 0.000 0.989 319 E CA 1.251 57.734 56.400 0.138 0.000 0.800 319 E CB -0.099 29.662 29.700 0.102 0.000 0.746 319 E HN 0.532 nan 8.360 nan 0.000 0.452 320 Q N -0.117 119.717 119.800 0.057 0.000 2.084 320 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 320 Q C 1.821 177.876 176.000 0.092 0.000 0.978 320 Q CA 1.837 57.684 55.803 0.074 0.000 0.844 320 Q CB -0.537 28.205 28.738 0.006 0.000 0.898 320 Q HN 0.439 nan 8.270 nan 0.000 0.426 321 F N 0.092 119.920 119.950 -0.202 0.000 2.102 321 F HA -0.159 4.369 4.527 0.000 0.000 0.298 321 F C 2.082 177.730 175.800 -0.253 0.000 1.105 321 F CA 1.852 59.582 58.000 -0.450 0.000 1.239 321 F CB -0.673 37.966 39.000 -0.602 0.000 0.991 321 F HN 0.015 nan 8.300 nan 0.000 0.474 322 S N 0.521 116.093 115.700 -0.213 0.000 2.370 322 S HA -0.220 4.251 4.470 0.000 0.000 0.226 322 S C 1.820 176.356 174.600 -0.106 0.000 1.033 322 S CA 1.488 59.578 58.200 -0.183 0.000 1.011 322 S CB -0.969 62.277 63.200 0.078 0.000 0.852 322 S HN 0.555 nan 8.310 nan 0.000 0.457 323 F N 2.909 122.776 119.950 -0.137 0.000 2.051 323 F HA -0.157 4.371 4.527 0.000 0.000 0.296 323 F C 1.962 177.709 175.800 -0.089 0.000 1.122 323 F CA 1.733 59.677 58.000 -0.093 0.000 1.201 323 F CB -0.494 38.469 39.000 -0.060 0.000 0.978 323 F HN 0.079 nan 8.300 nan 0.000 0.472 324 D N 0.372 120.714 120.400 -0.098 0.000 2.144 324 D HA -0.171 4.469 4.640 0.000 0.000 0.199 324 D C 1.990 178.196 176.300 -0.156 0.000 0.984 324 D CA 1.465 55.391 54.000 -0.123 0.000 0.834 324 D CB -0.312 40.506 40.800 0.030 0.000 0.955 324 D HN 0.348 nan 8.370 nan 0.000 0.465 325 I N 0.431 120.811 120.570 -0.317 0.000 3.812 325 I HA 0.090 4.261 4.170 0.000 0.000 0.320 325 I C 1.884 177.853 176.117 -0.247 0.000 1.276 325 I CA -0.102 60.998 61.300 -0.334 0.000 1.164 325 I CB -0.088 37.485 38.000 -0.713 0.000 1.009 325 I HN -0.171 nan 8.210 nan 0.000 0.431 326 A N 0.435 123.144 122.820 -0.186 0.000 1.884 326 A HA -0.284 4.036 4.320 0.000 0.000 0.219 326 A C 2.115 179.676 177.584 -0.038 0.000 1.197 326 A CA 2.226 54.257 52.037 -0.010 0.000 0.637 326 A CB -0.596 18.398 19.000 -0.010 0.000 0.827 326 A HN 0.439 nan 8.150 nan 0.000 0.450 327 E N 0.062 120.219 120.200 -0.072 0.000 2.049 327 E HA -0.204 4.146 4.350 0.000 0.000 0.198 327 E C 2.004 178.536 176.600 -0.114 0.000 1.007 327 E CA 1.843 58.201 56.400 -0.070 0.000 0.809 327 E CB -0.325 29.342 29.700 -0.055 0.000 0.749 327 E HN 0.792 nan 8.360 nan 0.000 0.450 328 E N -0.005 120.128 120.200 -0.112 0.000 2.072 328 E HA -0.067 4.283 4.350 0.000 0.000 0.190 328 E C 2.093 178.596 176.600 -0.161 0.000 0.982 328 E CA 0.801 57.137 56.400 -0.106 0.000 0.803 328 E CB -0.167 29.497 29.700 -0.060 0.000 0.755 328 E HN 0.265 nan 8.360 nan 0.000 0.453 329 A N 1.772 124.465 122.820 -0.213 0.000 2.019 329 A HA -0.197 4.123 4.320 0.000 0.000 0.219 329 A C 2.316 179.638 177.584 -0.437 0.000 1.164 329 A CA 1.765 53.653 52.037 -0.248 0.000 0.644 329 A CB -0.646 18.235 19.000 -0.198 0.000 0.805 329 A HN 0.320 nan 8.150 nan 0.000 0.449 330 S N -0.308 114.975 115.700 -0.695 0.000 2.469 330 S HA -0.128 4.342 4.470 0.000 0.000 0.238 330 S C 1.451 175.816 174.600 -0.392 0.000 0.998 330 S CA 1.537 59.197 58.200 -0.899 0.000 0.957 330 S CB -0.271 62.494 63.200 -0.725 0.000 0.764 330 S HN 0.647 nan 8.310 nan 0.000 0.514 331 K N 0.725 120.977 120.400 -0.246 0.000 2.358 331 K HA 0.287 4.607 4.320 0.000 0.000 0.197 331 K C -0.009 176.537 176.600 -0.090 0.000 1.025 331 K CA 0.137 56.344 56.287 -0.133 0.000 1.104 331 K CB 1.117 33.560 32.500 -0.095 0.000 0.855 331 K HN 0.481 nan 8.250 nan 0.000 0.531 332 V N -3.383 116.473 119.914 -0.097 0.000 3.040 332 V HA 0.215 4.336 4.120 0.000 0.000 0.312 332 V C 1.205 177.280 176.094 -0.031 0.000 1.115 332 V CA -1.370 60.901 62.300 -0.048 0.000 0.998 332 V CB 1.252 33.058 31.823 -0.027 0.000 1.042 332 V HN 0.135 nan 8.190 nan 0.000 0.433 333 c N 2.308 120.905 118.600 -0.006 0.000 2.413 333 c HA 0.211 4.781 4.570 0.000 0.000 0.276 333 c C 0.693 174.794 174.090 0.018 0.000 1.236 333 c CA 1.051 57.389 56.329 0.014 0.000 1.735 333 c CB -1.285 41.224 42.510 -0.001 0.000 2.031 333 c HN 0.716 nan 8.230 nan 0.000 0.474 334 L N -0.336 120.902 121.223 0.026 0.000 2.465 334 L HA 0.637 4.977 4.340 0.000 0.000 0.257 334 L C -0.580 176.346 176.870 0.094 0.000 0.988 334 L CA -0.343 54.539 54.840 0.071 0.000 0.827 334 L CB 1.826 43.944 42.059 0.098 0.000 1.397 334 L HN 0.170 nan 8.230 nan 0.000 0.410 335 A N 0.542 123.442 122.820 0.133 0.000 2.342 335 A HA 0.741 5.061 4.320 0.000 0.000 0.323 335 A C -1.593 176.177 177.584 0.310 0.000 1.125 335 A CA -0.307 51.845 52.037 0.193 0.000 0.785 335 A CB 0.947 20.000 19.000 0.089 0.000 1.221 335 A HN 0.800 nan 8.150 nan 0.000 0.463 336 H N 1.089 120.270 119.070 0.184 0.000 2.667 336 H HA 0.567 5.123 4.556 0.000 0.000 0.353 336 H C -1.307 173.862 175.328 -0.265 0.000 1.072 336 H CA -0.485 55.533 56.048 -0.050 0.000 1.214 336 H CB 1.446 31.142 29.762 -0.109 0.000 1.600 336 H HN 0.655 nan 8.280 nan 0.000 0.527 337 L N 5.470 126.099 121.223 -0.990 0.000 2.275 337 L HA 0.435 4.775 4.340 0.000 0.000 0.288 337 L C -1.655 174.769 176.870 -0.744 0.000 1.046 337 L CA -0.013 54.217 54.840 -1.017 0.000 0.805 337 L CB -0.024 41.006 42.059 -1.715 0.000 1.193 337 L HN 0.524 nan 8.230 nan 0.000 0.426 338 F N 3.992 123.763 119.950 -0.299 0.000 2.411 338 F HA 0.598 5.125 4.527 0.000 0.000 0.352 338 F C 0.650 176.341 175.800 -0.181 0.000 1.123 338 F CA -0.169 57.636 58.000 -0.325 0.000 1.044 338 F CB 1.907 40.455 39.000 -0.754 0.000 1.135 338 F HN 0.560 nan 8.300 nan 0.000 0.461 339 T N 2.210 116.873 114.554 0.181 0.000 2.831 339 T HA 0.446 4.796 4.350 0.000 0.000 0.287 339 T C -1.952 172.999 174.700 0.418 0.000 1.070 339 T CA -0.448 61.819 62.100 0.278 0.000 1.010 339 T CB 1.101 70.027 68.868 0.095 0.000 1.264 339 T HN 0.429 nan 8.240 nan 0.000 0.532 340 Y N 1.765 122.131 120.300 0.109 0.000 2.592 340 Y HA 0.516 5.066 4.550 0.000 0.000 0.354 340 Y C -0.613 175.179 175.900 -0.180 0.000 1.063 340 Y CA -0.384 57.707 58.100 -0.015 0.000 1.205 340 Y CB 0.427 38.881 38.460 -0.009 0.000 1.106 340 Y HN 0.546 nan 8.280 nan 0.000 0.649 341 Q N 2.126 121.632 119.800 -0.491 0.000 2.347 341 Q HA 0.224 4.565 4.340 0.000 0.000 0.271 341 Q C -1.551 173.960 176.000 -0.815 0.000 1.064 341 Q CA -1.050 54.384 55.803 -0.615 0.000 0.800 341 Q CB 2.256 30.580 28.738 -0.691 0.000 1.304 341 Q HN 0.346 nan 8.270 nan 0.000 0.438 342 D N 2.474 122.526 120.400 -0.581 0.000 2.494 342 D HA 0.176 4.816 4.640 0.000 0.000 0.217 342 D C -0.911 175.184 176.300 -0.340 0.000 1.153 342 D CA -0.222 53.504 54.000 -0.457 0.000 0.954 342 D CB -0.111 40.495 40.800 -0.322 0.000 1.034 342 D HN 0.195 nan 8.370 nan 0.000 0.518 343 F N 1.452 121.317 119.950 -0.141 0.000 2.506 343 F HA 0.098 4.625 4.527 0.000 0.000 0.351 343 F C 1.578 177.296 175.800 -0.136 0.000 1.136 343 F CA -0.298 57.643 58.000 -0.098 0.000 1.298 343 F CB 0.277 39.232 39.000 -0.075 0.000 1.145 343 F HN 0.139 nan 8.300 nan 0.000 0.593 344 D N 2.423 122.891 120.400 0.113 0.000 2.378 344 D HA 0.056 4.696 4.640 0.000 0.000 0.238 344 D C 0.827 177.128 176.300 0.001 0.000 1.180 344 D CA 0.498 54.512 54.000 0.023 0.000 0.895 344 D CB 0.318 41.142 40.800 0.039 0.000 1.192 344 D HN 0.569 nan 8.370 nan 0.000 0.438 345 M N 0.171 119.767 119.600 -0.007 0.000 2.576 345 M HA -0.252 4.228 4.480 0.000 0.000 0.200 345 M C 0.931 177.246 176.300 0.024 0.000 0.487 345 M CA 0.753 56.074 55.300 0.034 0.000 0.553 345 M CB -2.154 30.471 32.600 0.041 0.000 2.042 345 M HN 0.744 nan 8.290 nan 0.000 0.758 346 G N -0.628 108.097 108.800 -0.125 0.000 2.168 346 G HA2 -0.265 3.695 3.960 0.000 0.000 0.257 346 G HA3 -0.265 3.695 3.960 0.000 0.000 0.257 346 G C 0.066 174.946 174.900 -0.033 0.000 0.997 346 G CA 0.610 45.629 45.100 -0.135 0.000 0.708 346 G HN 0.561 nan 8.290 nan 0.000 0.520 347 T N 0.199 114.750 114.554 -0.004 0.000 2.888 347 T HA 0.431 4.782 4.350 0.000 0.000 0.301 347 T C 1.682 176.458 174.700 0.125 0.000 1.001 347 T CA 0.527 62.648 62.100 0.036 0.000 1.147 347 T CB 1.144 70.007 68.868 -0.009 0.000 0.931 347 T HN 0.244 nan 8.240 nan 0.000 0.541 348 L N 2.139 123.421 121.223 0.098 0.000 2.642 348 L HA 0.459 4.799 4.340 0.000 0.000 0.233 348 L C 1.265 178.236 176.870 0.168 0.000 1.077 348 L CA 0.007 54.939 54.840 0.152 0.000 0.879 348 L CB 0.372 42.484 42.059 0.089 0.000 1.151 348 L HN 0.777 nan 8.230 nan 0.000 0.495 349 G N -0.544 108.288 108.800 0.054 0.000 2.608 349 G HA2 0.608 4.568 3.960 0.000 0.000 0.291 349 G HA3 0.608 4.568 3.960 0.000 0.000 0.291 349 G C -2.421 172.423 174.900 -0.094 0.000 1.425 349 G CA -0.338 44.760 45.100 -0.004 0.000 0.787 349 G HN -0.201 nan 8.290 nan 0.000 0.484 350 L N -0.559 120.575 121.223 -0.148 0.000 2.556 350 L HA 0.914 5.254 4.340 0.000 0.000 0.257 350 L C -0.601 176.130 176.870 -0.233 0.000 0.955 350 L CA 0.017 54.740 54.840 -0.195 0.000 0.850 350 L CB 2.062 43.927 42.059 -0.323 0.000 1.398 350 L HN 1.734 nan 8.230 nan 0.000 0.412 351 A N 1.807 124.478 122.820 -0.248 0.000 2.612 351 A HA 0.758 5.079 4.320 0.000 0.000 0.293 351 A C -2.168 175.236 177.584 -0.300 0.000 1.075 351 A CA -0.466 51.414 52.037 -0.262 0.000 0.680 351 A CB 0.965 19.997 19.000 0.053 0.000 1.279 351 A HN 0.482 nan 8.150 nan 0.000 0.411 352 Y N -0.079 120.223 120.300 0.003 0.000 2.403 352 Y HA 0.618 5.168 4.550 0.000 0.000 0.323 352 Y C 1.480 177.397 175.900 0.028 0.000 1.226 352 Y CA 0.332 58.419 58.100 -0.022 0.000 1.235 352 Y CB 1.778 40.218 38.460 -0.033 0.000 1.248 352 Y HN 1.595 nan 8.280 nan 0.000 0.489 353 G N -0.536 108.377 108.800 0.188 0.000 2.421 353 G HA2 0.044 4.004 3.960 0.000 0.000 0.188 353 G HA3 0.044 4.004 3.960 0.000 0.000 0.188 353 G C 0.153 175.111 174.900 0.097 0.000 1.001 353 G CA -0.261 44.918 45.100 0.131 0.000 0.693 353 G HN 1.209 nan 8.290 nan 0.000 0.479 358 A N 0.314 123.137 122.820 0.004 0.000 2.466 358 A HA 0.470 4.790 4.320 0.000 0.000 0.238 358 A C 0.605 178.185 177.584 -0.007 0.000 1.074 358 A CA 0.770 52.817 52.037 0.015 0.000 0.774 358 A CB -0.417 18.595 19.000 0.021 0.000 1.015 358 A HN 1.954 nan 8.150 nan 0.000 0.498 359 N N -0.687 118.011 118.700 -0.004 0.000 2.721 359 N HA -0.208 4.532 4.740 0.000 0.000 0.249 359 N C 0.316 175.791 175.510 -0.059 0.000 1.072 359 N CA 0.936 53.966 53.050 -0.032 0.000 0.710 359 N CB -1.617 36.840 38.487 -0.051 0.000 0.993 359 N HN 0.992 nan 8.380 nan 0.000 0.547 360 S N -1.103 114.566 115.700 -0.051 0.000 2.566 360 S HA 0.263 4.733 4.470 0.000 0.000 0.277 360 S C 0.274 174.809 174.600 -0.108 0.000 1.150 360 S CA -0.817 57.315 58.200 -0.113 0.000 1.032 360 S CB 0.520 63.686 63.200 -0.056 0.000 1.157 360 S HN 0.231 nan 8.310 nan 0.000 0.507 361 H N 1.238 120.294 119.070 -0.024 0.000 3.094 361 H HA 0.383 4.939 4.556 0.000 0.000 0.320 361 H C 1.320 176.590 175.328 -0.095 0.000 1.000 361 H CA 1.642 57.647 56.048 -0.070 0.000 1.413 361 H CB -0.581 29.022 29.762 -0.265 0.000 1.405 361 H HN 1.135 nan 8.280 nan 0.000 0.586 362 G N 1.399 110.259 108.800 0.099 0.000 2.615 362 G HA2 0.173 4.133 3.960 0.000 0.000 0.218 362 G HA3 0.173 4.133 3.960 0.000 0.000 0.218 362 G C 0.208 175.189 174.900 0.136 0.000 1.339 362 G CA -0.039 45.124 45.100 0.105 0.000 0.884 362 G HN 1.435 nan 8.290 nan 0.000 0.559 363 G N -2.490 106.411 108.800 0.169 0.000 2.615 363 G HA2 0.338 4.298 3.960 0.000 0.000 0.218 363 G HA3 0.338 4.298 3.960 0.000 0.000 0.218 363 G C 1.052 175.997 174.900 0.074 0.000 1.339 363 G CA 1.726 46.901 45.100 0.125 0.000 0.884 363 G HN 2.635 nan 8.290 nan 0.000 0.559 364 V N -2.150 117.751 119.914 -0.022 0.000 2.752 364 V HA 0.341 4.462 4.120 0.000 0.000 0.306 364 V C 1.253 177.347 176.094 -0.000 0.000 1.099 364 V CA 0.197 62.461 62.300 -0.060 0.000 1.240 364 V CB -0.660 31.041 31.823 -0.203 0.000 0.887 364 V HN 2.556 nan 8.190 nan 0.000 0.499 365 c N 4.353 122.973 118.600 0.034 0.000 0.326 365 c HA -0.049 4.521 4.570 0.000 0.000 0.051 365 c C -1.708 172.423 174.090 0.069 0.000 0.198 365 c CA -0.453 55.899 56.329 0.039 0.000 0.847 365 c CB -1.815 40.700 42.510 0.009 0.000 3.166 365 c HN 1.173 nan 8.230 nan 0.000 1.095 366 P HA 0.391 nan 4.420 nan 0.000 0.276 366 P C -0.782 176.645 177.300 0.213 0.000 1.235 366 P CA 0.443 63.619 63.100 0.126 0.000 0.772 366 P CB 0.796 32.417 31.700 -0.132 0.000 0.871 367 K N 2.457 123.057 120.400 0.334 0.000 2.637 367 K HA 0.535 4.855 4.320 0.000 0.000 0.248 367 K C -0.783 175.774 176.600 -0.072 0.000 0.971 367 K CA -0.708 55.639 56.287 0.100 0.000 0.858 367 K CB 1.501 33.998 32.500 -0.006 0.000 1.170 367 K HN 0.488 nan 8.250 nan 0.000 0.443 368 A N 3.582 126.272 122.820 -0.217 0.000 2.498 368 A HA 0.263 4.583 4.320 0.000 0.000 0.239 368 A C -1.237 176.010 177.584 -0.562 0.000 1.068 368 A CA 0.453 52.133 52.037 -0.596 0.000 0.766 368 A CB -0.122 18.623 19.000 -0.425 0.000 1.003 368 A HN 0.644 nan 8.150 nan 0.000 0.497 369 Y N 0.522 120.630 120.300 -0.320 0.000 2.329 369 Y HA 0.320 4.871 4.550 0.000 0.000 0.328 369 Y C -0.450 175.363 175.900 -0.146 0.000 0.992 369 Y CA -0.395 57.596 58.100 -0.182 0.000 1.151 369 Y CB 1.381 39.718 38.460 -0.205 0.000 1.150 369 Y HN 0.685 nan 8.280 nan 0.000 0.450 370 Y N 2.770 123.043 120.300 -0.044 0.000 2.496 370 Y HA 0.189 4.739 4.550 0.000 0.000 0.334 370 Y C 0.531 176.421 175.900 -0.015 0.000 1.080 370 Y CA 0.190 58.264 58.100 -0.043 0.000 1.355 370 Y CB 0.781 39.215 38.460 -0.044 0.000 1.193 370 Y HN 0.525 nan 8.280 nan 0.000 0.523 371 S N 8.597 123.977 115.700 -0.533 0.000 2.399 371 S HA 0.294 4.764 4.470 0.000 0.000 0.301 371 S C -1.766 172.534 174.600 -0.499 0.000 1.093 371 S CA -1.632 56.355 58.200 -0.355 0.000 1.077 371 S CB 0.647 63.726 63.200 -0.202 0.000 0.980 371 S HN 0.622 nan 8.310 nan 0.000 0.494 372 P HA -0.067 nan 4.420 nan 0.000 0.218 372 P C 1.451 178.722 177.300 -0.048 0.000 1.149 372 P CA 0.403 63.501 63.100 -0.002 0.000 0.817 372 P CB 0.127 31.890 31.700 0.105 0.000 0.785 373 V N -0.129 119.733 119.914 -0.088 0.000 2.591 373 V HA -0.015 4.106 4.120 0.000 0.000 0.249 373 V C 2.137 178.152 176.094 -0.132 0.000 1.053 373 V CA 2.367 64.612 62.300 -0.092 0.000 1.068 373 V CB -1.307 30.459 31.823 -0.094 0.000 0.689 373 V HN 0.144 nan 8.190 nan 0.000 0.462 374 G N -1.427 107.275 108.800 -0.163 0.000 2.623 374 G HA2 -0.058 3.902 3.960 0.000 0.000 0.214 374 G HA3 -0.058 3.902 3.960 0.000 0.000 0.214 374 G C 0.872 175.813 174.900 0.068 0.000 1.138 374 G CA 0.284 45.344 45.100 -0.067 0.000 0.794 374 G HN 0.435 nan 8.290 nan 0.000 0.535 375 K N -0.653 119.679 120.400 -0.113 0.000 3.129 375 K HA -0.198 4.122 4.320 0.000 0.000 0.273 375 K C 0.174 176.751 176.600 -0.038 0.000 1.123 375 K CA 1.655 57.922 56.287 -0.033 0.000 0.800 375 K CB -1.841 30.713 32.500 0.089 0.000 1.238 375 K HN 0.805 nan 8.250 nan 0.000 0.492 376 K N -1.591 118.621 120.400 -0.315 0.000 2.615 376 K HA 0.374 4.694 4.320 0.000 0.000 0.291 376 K C -0.941 175.499 176.600 -0.267 0.000 1.017 376 K CA -1.067 55.143 56.287 -0.128 0.000 0.882 376 K CB 0.779 33.258 32.500 -0.035 0.000 1.522 376 K HN -0.190 nan 8.250 nan 0.000 0.412 377 N N 0.908 119.575 118.700 -0.056 0.000 2.513 377 N HA 0.278 5.018 4.740 0.000 0.000 0.268 377 N C -0.328 175.041 175.510 -0.236 0.000 1.180 377 N CA -0.142 52.826 53.050 -0.137 0.000 0.948 377 N CB 0.362 38.769 38.487 -0.134 0.000 1.083 377 N HN 0.570 nan 8.380 nan 0.000 0.455 378 I N -0.975 119.410 120.570 -0.308 0.000 3.067 378 I HA 0.617 4.787 4.170 0.000 0.000 0.312 378 I C -1.153 174.691 176.117 -0.454 0.000 1.073 378 I CA -0.828 60.336 61.300 -0.227 0.000 1.016 378 I CB 1.070 39.034 38.000 -0.059 0.000 1.227 378 I HN 0.228 nan 8.210 nan 0.000 0.456 379 Y N 1.498 121.810 120.300 0.020 0.000 2.536 379 Y HA 0.646 5.197 4.550 0.000 0.000 0.347 379 Y C 0.079 175.998 175.900 0.032 0.000 1.000 379 Y CA -0.862 57.284 58.100 0.078 0.000 1.051 379 Y CB 2.014 40.494 38.460 0.034 0.000 1.259 379 Y HN 0.419 nan 8.280 nan 0.000 0.468 380 L N 2.255 123.582 121.223 0.173 0.000 2.872 380 L HA 0.184 4.524 4.340 0.000 0.000 0.245 380 L C 0.383 177.404 176.870 0.252 0.000 1.211 380 L CA -0.092 54.766 54.840 0.031 0.000 1.013 380 L CB -0.151 41.659 42.059 -0.414 0.000 1.326 380 L HN 0.612 nan 8.230 nan 0.000 0.525 381 N N 0.151 118.995 118.700 0.239 0.000 3.052 381 N HA 0.028 4.768 4.740 0.000 0.000 0.302 381 N C -0.221 175.398 175.510 0.182 0.000 1.332 381 N CA -0.099 53.065 53.050 0.189 0.000 1.129 381 N CB 0.069 38.637 38.487 0.135 0.000 1.436 381 N HN 0.201 nan 8.380 nan 0.000 0.536 382 S N -2.113 113.730 115.700 0.239 0.000 2.627 382 S HA 0.959 5.429 4.470 0.000 0.000 0.283 382 S C -0.155 174.465 174.600 0.034 0.000 1.127 382 S CA -0.612 57.700 58.200 0.186 0.000 0.863 382 S CB 2.206 65.538 63.200 0.221 0.000 1.121 382 S HN 0.477 nan 8.310 nan 0.000 0.479 383 G N -0.247 108.500 108.800 -0.088 0.000 2.576 383 G HA2 0.626 4.586 3.960 0.000 0.000 0.290 383 G HA3 0.626 4.586 3.960 0.000 0.000 0.290 383 G C -1.865 172.494 174.900 -0.902 0.000 1.442 383 G CA -0.523 44.377 45.100 -0.333 0.000 0.792 383 G HN 1.514 nan 8.290 nan 0.000 0.491 384 L N -2.368 118.351 121.223 -0.840 0.000 2.424 384 L HA 0.988 5.328 4.340 0.000 0.000 0.258 384 L C -0.547 176.040 176.870 -0.471 0.000 0.995 384 L CA -0.792 53.496 54.840 -0.921 0.000 0.821 384 L CB 1.982 43.674 42.059 -0.612 0.000 1.383 384 L HN 0.466 nan 8.230 nan 0.000 0.410 385 T N 0.875 115.211 114.554 -0.362 0.000 2.881 385 T HA 0.613 4.963 4.350 0.000 0.000 0.290 385 T C -0.906 173.844 174.700 0.083 0.000 1.000 385 T CA -0.506 61.581 62.100 -0.022 0.000 0.978 385 T CB 1.588 70.472 68.868 0.027 0.000 0.997 385 T HN 0.814 nan 8.240 nan 0.000 0.443 386 S N 1.230 117.049 115.700 0.198 0.000 2.454 386 S HA 0.486 4.957 4.470 0.000 0.000 0.306 386 S C 1.047 175.751 174.600 0.174 0.000 1.100 386 S CA -0.580 57.720 58.200 0.166 0.000 1.087 386 S CB 0.808 64.019 63.200 0.018 0.000 1.019 386 S HN 0.833 nan 8.310 nan 0.000 0.480 387 T N 1.211 115.907 114.554 0.236 0.000 3.206 387 T HA 0.339 4.689 4.350 0.000 0.000 0.253 387 T C 0.191 174.905 174.700 0.022 0.000 1.042 387 T CA -0.257 61.991 62.100 0.246 0.000 0.931 387 T CB -0.290 68.834 68.868 0.427 0.000 1.029 387 T HN 0.479 nan 8.240 nan 0.000 0.564 388 K N 1.158 121.362 120.400 -0.326 0.000 2.292 388 K HA 0.563 4.884 4.320 0.000 0.000 0.257 388 K C -1.633 174.763 176.600 -0.341 0.000 0.940 388 K CA -0.733 55.199 56.287 -0.593 0.000 0.811 388 K CB 1.045 32.748 32.500 -1.328 0.000 1.120 388 K HN 0.100 nan 8.250 nan 0.000 0.428 389 N N 2.424 120.995 118.700 -0.215 0.000 2.406 389 N HA 0.211 4.951 4.740 0.000 0.000 0.283 389 N C -1.663 173.818 175.510 -0.048 0.000 1.074 389 N CA -0.293 52.650 53.050 -0.178 0.000 0.916 389 N CB 0.553 39.006 38.487 -0.057 0.000 1.639 389 N HN 0.599 nan 8.380 nan 0.000 0.485 390 Y N 1.609 121.870 120.300 -0.064 0.000 3.108 390 Y HA -0.205 4.345 4.550 0.000 0.000 0.208 390 Y C 1.502 177.371 175.900 -0.052 0.000 1.245 390 Y CA 1.414 59.487 58.100 -0.045 0.000 1.171 390 Y CB -1.717 36.730 38.460 -0.021 0.000 1.331 390 Y HN 0.909 nan 8.280 nan 0.000 0.534 391 G N -2.151 106.648 108.800 -0.002 0.000 2.168 391 G HA2 0.014 3.974 3.960 0.000 0.000 0.257 391 G HA3 0.014 3.974 3.960 0.000 0.000 0.257 391 G C 0.114 175.011 174.900 -0.005 0.000 0.997 391 G CA 0.757 45.843 45.100 -0.023 0.000 0.708 391 G HN 1.218 nan 8.290 nan 0.000 0.520 392 K N -0.768 119.631 120.400 -0.002 0.000 2.512 392 K HA 0.873 5.193 4.320 0.000 0.000 0.263 392 K C 0.095 176.724 176.600 0.048 0.000 0.966 392 K CA 0.161 56.474 56.287 0.043 0.000 0.851 392 K CB 0.850 33.386 32.500 0.060 0.000 1.395 392 K HN 0.720 nan 8.250 nan 0.000 0.440 393 T N 2.579 117.216 114.554 0.139 0.000 2.870 393 T HA 0.359 4.709 4.350 0.000 0.000 0.300 393 T C 0.967 175.743 174.700 0.126 0.000 0.989 393 T CA 0.044 62.262 62.100 0.197 0.000 1.139 393 T CB -0.643 68.350 68.868 0.207 0.000 0.920 393 T HN 0.626 nan 8.240 nan 0.000 0.537 394 I N 1.126 121.773 120.570 0.129 0.000 2.823 394 I HA 0.422 4.592 4.170 0.000 0.000 0.290 394 I C 0.125 176.325 176.117 0.138 0.000 1.091 394 I CA -1.010 60.363 61.300 0.120 0.000 1.365 394 I CB 0.361 38.432 38.000 0.120 0.000 1.427 394 I HN 0.431 nan 8.210 nan 0.000 0.583 395 L N 3.518 124.809 121.223 0.112 0.000 2.461 395 L HA 0.070 4.410 4.340 0.000 0.000 0.272 395 L C 1.668 178.618 176.870 0.135 0.000 1.197 395 L CA -0.017 54.887 54.840 0.106 0.000 0.836 395 L CB 0.664 42.765 42.059 0.070 0.000 1.105 395 L HN 0.790 nan 8.230 nan 0.000 0.477 396 T N 0.697 115.332 114.554 0.136 0.000 2.737 396 T HA -0.207 4.143 4.350 0.000 0.000 0.269 396 T C 1.729 176.479 174.700 0.083 0.000 1.040 396 T CA 1.947 64.126 62.100 0.132 0.000 1.142 396 T CB -0.170 68.734 68.868 0.060 0.000 0.861 396 T HN 0.687 nan 8.240 nan 0.000 0.456 397 K N 1.389 121.823 120.400 0.057 0.000 2.147 397 K HA -0.157 4.163 4.320 0.000 0.000 0.205 397 K C 2.144 178.779 176.600 0.059 0.000 1.049 397 K CA 1.769 58.080 56.287 0.040 0.000 0.936 397 K CB -0.130 32.382 32.500 0.020 0.000 0.722 397 K HN 0.273 nan 8.250 nan 0.000 0.446 398 E N 1.407 121.655 120.200 0.079 0.000 2.072 398 E HA -0.056 4.294 4.350 0.000 0.000 0.190 398 E C 1.995 178.669 176.600 0.124 0.000 0.982 398 E CA 1.399 57.852 56.400 0.090 0.000 0.803 398 E CB -0.259 29.496 29.700 0.092 0.000 0.755 398 E HN 0.392 nan 8.360 nan 0.000 0.453 399 A N 0.921 123.843 122.820 0.170 0.000 1.908 399 A HA -0.225 4.095 4.320 0.000 0.000 0.218 399 A C 1.883 179.596 177.584 0.214 0.000 1.181 399 A CA 1.996 54.178 52.037 0.242 0.000 0.627 399 A CB -0.881 18.335 19.000 0.360 0.000 0.818 399 A HN 0.317 nan 8.150 nan 0.000 0.445 400 D N 0.118 120.605 120.400 0.144 0.000 2.123 400 D HA -0.142 4.499 4.640 0.000 0.000 0.196 400 D C 1.863 178.233 176.300 0.117 0.000 0.992 400 D CA 1.200 55.266 54.000 0.111 0.000 0.833 400 D CB -0.359 40.475 40.800 0.056 0.000 0.954 400 D HN 0.480 nan 8.370 nan 0.000 0.455 401 L N 0.078 121.360 121.223 0.098 0.000 2.217 401 L HA -0.081 4.259 4.340 0.000 0.000 0.211 401 L C 2.399 179.348 176.870 0.130 0.000 1.107 401 L CA 0.293 55.185 54.840 0.087 0.000 0.783 401 L CB -0.221 41.869 42.059 0.052 0.000 0.919 401 L HN -0.042 nan 8.230 nan 0.000 0.442 402 V N -0.355 119.645 119.914 0.144 0.000 2.261 402 V HA -0.271 3.849 4.120 0.000 0.000 0.246 402 V C 2.565 178.786 176.094 0.212 0.000 1.047 402 V CA 2.429 64.827 62.300 0.162 0.000 1.015 402 V CB -0.833 31.087 31.823 0.161 0.000 0.642 402 V HN 0.453 nan 8.190 nan 0.000 0.446 403 T N -0.389 114.280 114.554 0.191 0.000 2.746 403 T HA -0.193 4.157 4.350 0.000 0.000 0.267 403 T C 1.947 176.745 174.700 0.163 0.000 1.039 403 T CA 2.019 64.189 62.100 0.117 0.000 1.142 403 T CB -0.445 68.493 68.868 0.116 0.000 0.866 403 T HN 0.563 nan 8.240 nan 0.000 0.444 404 T N 0.678 115.356 114.554 0.207 0.000 2.684 404 T HA -0.169 4.181 4.350 0.000 0.000 0.267 404 T C 1.766 176.643 174.700 0.294 0.000 1.036 404 T CA 1.782 64.048 62.100 0.276 0.000 1.148 404 T CB -0.469 68.469 68.868 0.118 0.000 0.863 404 T HN 0.593 nan 8.240 nan 0.000 0.436 405 H N 1.158 120.307 119.070 0.132 0.000 2.321 405 H HA -0.069 4.488 4.556 0.000 0.000 0.300 405 H C 2.337 177.775 175.328 0.183 0.000 1.087 405 H CA 1.668 57.787 56.048 0.118 0.000 1.319 405 H CB 0.065 29.891 29.762 0.106 0.000 1.379 405 H HN 0.142 nan 8.280 nan 0.000 0.501 406 E N 0.637 121.070 120.200 0.388 0.000 2.051 406 E HA -0.150 4.201 4.350 0.000 0.000 0.192 406 E C 2.580 179.381 176.600 0.334 0.000 0.991 406 E CA 1.025 57.652 56.400 0.378 0.000 0.799 406 E CB -0.478 29.448 29.700 0.378 0.000 0.748 406 E HN 0.547 nan 8.360 nan 0.000 0.449 407 L N 0.306 121.714 121.223 0.308 0.000 2.191 407 L HA -0.093 4.247 4.340 0.000 0.000 0.212 407 L C 2.424 179.590 176.870 0.493 0.000 1.103 407 L CA 1.099 56.155 54.840 0.361 0.000 0.769 407 L CB -0.781 41.404 42.059 0.211 0.000 0.908 407 L HN 0.190 nan 8.230 nan 0.000 0.438 408 G N -0.987 108.076 108.800 0.438 0.000 2.446 408 G HA2 -0.265 3.695 3.960 0.000 0.000 0.217 408 G HA3 -0.265 3.695 3.960 0.000 0.000 0.217 408 G C 1.381 176.401 174.900 0.200 0.000 1.168 408 G CA 0.515 45.835 45.100 0.367 0.000 0.771 408 G HN 0.343 nan 8.290 nan 0.000 0.551 409 H N 0.684 119.853 119.070 0.165 0.000 2.353 409 H HA -0.040 4.516 4.556 0.000 0.000 0.300 409 H C 2.611 178.031 175.328 0.155 0.000 1.090 409 H CA 1.418 57.528 56.048 0.103 0.000 1.327 409 H CB -0.449 29.344 29.762 0.053 0.000 1.383 409 H HN 0.451 nan 8.280 nan 0.000 0.508 410 N N -0.051 118.854 118.700 0.341 0.000 2.166 410 N HA -0.142 4.598 4.740 0.000 0.000 0.186 410 N C 1.045 176.685 175.510 0.216 0.000 1.019 410 N CA 0.600 53.811 53.050 0.268 0.000 0.856 410 N CB -0.160 38.492 38.487 0.276 0.000 0.993 410 N HN 0.103 nan 8.380 nan 0.000 0.426 411 F N -0.045 119.971 119.950 0.109 0.000 2.802 411 F HA 0.152 4.679 4.527 0.000 0.000 0.300 411 F C 1.806 177.588 175.800 -0.030 0.000 1.168 411 F CA 0.511 58.532 58.000 0.036 0.000 1.433 411 F CB 0.036 39.045 39.000 0.016 0.000 1.115 411 F HN 0.109 nan 8.300 nan 0.000 0.582 412 G N -0.465 108.424 108.800 0.148 0.000 2.195 412 G HA2 -0.137 3.823 3.960 0.000 0.000 0.224 412 G HA3 -0.137 3.823 3.960 0.000 0.000 0.224 412 G C 0.443 175.392 174.900 0.082 0.000 0.990 412 G CA -0.233 44.913 45.100 0.077 0.000 0.639 412 G HN 0.597 nan 8.290 nan 0.000 0.514 413 A N 0.605 123.483 122.820 0.097 0.000 2.425 413 A HA 0.624 4.944 4.320 0.000 0.000 0.249 413 A C 0.666 178.309 177.584 0.098 0.000 1.084 413 A CA 0.756 52.835 52.037 0.070 0.000 0.781 413 A CB 0.250 19.286 19.000 0.060 0.000 1.019 413 A HN 0.987 nan 8.150 nan 0.000 0.490 414 E N 1.625 121.876 120.200 0.085 0.000 2.446 414 E HA 0.413 4.763 4.350 0.000 0.000 0.251 414 E C -0.752 175.912 176.600 0.107 0.000 1.087 414 E CA -0.803 55.650 56.400 0.088 0.000 0.937 414 E CB 0.353 30.082 29.700 0.048 0.000 1.254 414 E HN 0.784 nan 8.360 nan 0.000 0.479 415 H N -0.116 119.047 119.070 0.155 0.000 2.771 415 H HA 0.061 4.617 4.556 0.000 0.000 0.364 415 H C -0.362 175.010 175.328 0.073 0.000 1.133 415 H CA -0.561 55.550 56.048 0.105 0.000 1.423 415 H CB 0.590 30.413 29.762 0.101 0.000 1.425 415 H HN 0.378 nan 8.280 nan 0.000 0.606 416 D N 2.425 122.959 120.400 0.223 0.000 2.360 416 D HA 0.086 4.726 4.640 0.000 0.000 0.242 416 D C -2.088 174.273 176.300 0.103 0.000 1.184 416 D CA -1.316 52.789 54.000 0.176 0.000 0.930 416 D CB 0.473 41.430 40.800 0.262 0.000 1.161 416 D HN 0.348 nan 8.370 nan 0.000 0.447 417 P HA 0.082 nan 4.420 nan 0.000 0.272 417 P C -0.280 177.062 177.300 0.069 0.000 1.223 417 P CA -0.373 62.772 63.100 0.075 0.000 0.784 417 P CB 0.534 32.292 31.700 0.096 0.000 0.923 418 D N 0.579 120.979 120.400 -0.001 0.000 2.354 418 D HA 0.381 5.021 4.640 0.000 0.000 0.247 418 D C 0.818 177.228 176.300 0.184 0.000 1.138 418 D CA 0.005 54.024 54.000 0.032 0.000 0.958 418 D CB 0.677 41.443 40.800 -0.057 0.000 1.144 418 D HN 0.580 nan 8.370 nan 0.000 0.458 419 G N -0.194 108.764 108.800 0.263 0.000 2.509 419 G HA2 -0.193 3.767 3.960 0.000 0.000 0.256 419 G HA3 -0.193 3.767 3.960 0.000 0.000 0.256 419 G C -0.909 174.062 174.900 0.118 0.000 1.152 419 G CA 0.181 45.370 45.100 0.148 0.000 0.951 419 G HN 0.800 nan 8.290 nan 0.000 0.559 420 L N 1.061 122.329 121.223 0.076 0.000 2.333 420 L HA 0.916 5.256 4.340 0.000 0.000 0.280 420 L C 0.350 177.260 176.870 0.067 0.000 1.004 420 L CA 0.798 55.670 54.840 0.053 0.000 0.820 420 L CB 1.136 43.209 42.059 0.025 0.000 1.247 420 L HN 2.223 nan 8.230 nan 0.000 0.416 421 A N 2.641 125.508 122.820 0.079 0.000 2.564 421 A HA 0.640 4.960 4.320 0.000 0.000 0.291 421 A C 0.431 178.069 177.584 0.091 0.000 1.102 421 A CA 0.129 52.215 52.037 0.083 0.000 0.660 421 A CB 0.267 19.326 19.000 0.100 0.000 1.283 421 A HN 0.759 nan 8.150 nan 0.000 0.430 422 E N -0.813 119.438 120.200 0.084 0.000 2.118 422 E HA -0.188 4.162 4.350 0.000 0.000 0.195 422 E C 1.498 178.183 176.600 0.141 0.000 0.992 422 E CA 2.162 58.616 56.400 0.090 0.000 0.804 422 E CB -0.985 28.753 29.700 0.064 0.000 0.741 422 E HN 0.889 nan 8.360 nan 0.000 0.458 423 c N -0.265 118.424 118.600 0.147 0.000 2.673 423 c HA 0.719 5.289 4.570 0.000 0.000 0.274 423 c C 1.302 175.583 174.090 0.318 0.000 1.276 423 c CA -0.014 56.436 56.329 0.202 0.000 1.701 423 c CB -0.937 41.652 42.510 0.132 0.000 1.836 423 c HN 0.704 nan 8.230 nan 0.000 0.596 424 A N 1.098 124.064 122.820 0.243 0.000 3.266 424 A HA 0.544 4.864 4.320 0.000 0.000 0.310 424 A C -2.912 174.698 177.584 0.044 0.000 1.066 424 A CA -0.690 51.461 52.037 0.190 0.000 0.839 424 A CB 0.164 19.334 19.000 0.284 0.000 1.192 424 A HN 0.184 nan 8.150 nan 0.000 0.496 425 P HA 0.149 nan 4.420 nan 0.000 0.270 425 P C 0.002 177.218 177.300 -0.139 0.000 1.223 425 P CA -0.137 62.922 63.100 -0.068 0.000 0.785 425 P CB 0.608 32.248 31.700 -0.100 0.000 0.923 426 N N -0.511 118.127 118.700 -0.104 0.000 2.354 426 N HA 0.143 4.883 4.740 0.000 0.000 0.246 426 N C 1.418 176.834 175.510 -0.156 0.000 1.285 426 N CA 0.100 53.077 53.050 -0.122 0.000 0.925 426 N CB -0.856 37.588 38.487 -0.071 0.000 1.174 426 N HN 0.423 nan 8.380 nan 0.000 0.478 427 E N -0.137 119.964 120.200 -0.166 0.000 2.130 427 E HA -0.285 4.065 4.350 0.000 0.000 0.196 427 E C 1.388 177.951 176.600 -0.060 0.000 0.998 427 E CA 1.987 58.297 56.400 -0.150 0.000 0.806 427 E CB -1.315 28.322 29.700 -0.106 0.000 0.738 427 E HN 0.887 nan 8.360 nan 0.000 0.459 428 D N -0.790 119.580 120.400 -0.050 0.000 2.218 428 D HA -0.129 4.511 4.640 0.000 0.000 0.204 428 D C 1.828 178.107 176.300 -0.036 0.000 0.976 428 D CA 1.122 55.104 54.000 -0.031 0.000 0.853 428 D CB 0.154 40.938 40.800 -0.026 0.000 0.939 428 D HN 0.316 nan 8.370 nan 0.000 0.481 429 Q N -0.989 118.778 119.800 -0.056 0.000 2.246 429 Q HA 0.261 4.601 4.340 0.000 0.000 0.202 429 Q C 1.132 177.081 176.000 -0.086 0.000 0.883 429 Q CA 0.630 56.401 55.803 -0.054 0.000 0.952 429 Q CB 1.321 30.034 28.738 -0.041 0.000 1.078 429 Q HN 0.402 nan 8.270 nan 0.000 0.493 430 G N -0.630 108.113 108.800 -0.095 0.000 2.192 430 G HA2 -0.095 3.865 3.960 0.000 0.000 0.193 430 G HA3 -0.095 3.865 3.960 0.000 0.000 0.193 430 G C 0.555 175.347 174.900 -0.180 0.000 0.999 430 G CA -0.030 45.003 45.100 -0.111 0.000 0.659 430 G HN 0.752 nan 8.290 nan 0.000 0.503 431 G N -0.123 108.521 108.800 -0.260 0.000 2.632 431 G HA2 0.151 4.111 3.960 0.000 0.000 0.224 431 G HA3 0.151 4.111 3.960 0.000 0.000 0.224 431 G C -0.134 174.486 174.900 -0.467 0.000 1.341 431 G CA 0.133 44.991 45.100 -0.404 0.000 0.880 431 G HN 0.912 nan 8.290 nan 0.000 0.566 432 K N -0.395 119.712 120.400 -0.488 0.000 2.168 432 K HA 0.525 4.845 4.320 0.000 0.000 0.258 432 K C -0.023 176.362 176.600 -0.359 0.000 1.010 432 K CA -0.261 55.756 56.287 -0.449 0.000 0.929 432 K CB 0.329 32.432 32.500 -0.662 0.000 0.998 432 K HN 0.436 nan 8.250 nan 0.000 0.479 433 Y N -0.417 119.869 120.300 -0.022 0.000 2.326 433 Y HA 0.007 4.557 4.550 0.000 0.000 0.324 433 Y C 1.846 177.755 175.900 0.015 0.000 1.291 433 Y CA -0.192 57.903 58.100 -0.009 0.000 1.348 433 Y CB 0.506 38.981 38.460 0.026 0.000 1.294 433 Y HN 0.325 nan 8.280 nan 0.000 0.525 434 V N 1.670 121.636 119.914 0.086 0.000 2.453 434 V HA -0.266 3.854 4.120 0.000 0.000 0.252 434 V C 1.523 177.743 176.094 0.210 0.000 1.068 434 V CA 1.864 64.171 62.300 0.012 0.000 1.070 434 V CB -0.328 31.322 31.823 -0.287 0.000 0.664 434 V HN 0.724 nan 8.190 nan 0.000 0.461 435 M N -0.903 118.814 119.600 0.195 0.000 2.633 435 M HA 0.138 4.618 4.480 0.000 0.000 0.226 435 M C 0.402 176.885 176.300 0.305 0.000 1.137 435 M CA -0.531 54.899 55.300 0.216 0.000 1.020 435 M CB -1.479 31.203 32.600 0.136 0.000 1.675 435 M HN 0.422 nan 8.290 nan 0.000 0.500 436 Y N 3.892 124.291 120.300 0.164 0.000 2.610 436 Y HA 0.036 4.586 4.550 0.000 0.000 0.332 436 Y C -1.194 174.673 175.900 -0.056 0.000 1.201 436 Y CA -0.997 57.143 58.100 0.068 0.000 1.465 436 Y CB 0.570 39.046 38.460 0.027 0.000 1.283 436 Y HN 0.096 nan 8.280 nan 0.000 0.563 437 P HA -0.096 nan 4.420 nan 0.000 0.223 437 P C -0.241 176.823 177.300 -0.393 0.000 1.151 437 P CA 1.240 63.888 63.100 -0.755 0.000 0.787 437 P CB 0.379 31.723 31.700 -0.594 0.000 0.788 438 I N 0.779 121.231 120.570 -0.195 0.000 2.315 438 I HA 0.262 4.432 4.170 0.000 0.000 0.291 438 I C 0.743 176.916 176.117 0.092 0.000 1.006 438 I CA -1.981 59.336 61.300 0.028 0.000 1.265 438 I CB 0.314 38.411 38.000 0.161 0.000 1.387 438 I HN -0.137 nan 8.210 nan 0.000 0.475 439 A N 7.214 130.032 122.820 -0.003 0.000 2.563 439 A HA 0.235 4.555 4.320 0.000 0.000 0.256 439 A C 0.585 178.192 177.584 0.039 0.000 1.056 439 A CA -0.214 51.809 52.037 -0.024 0.000 0.775 439 A CB -0.462 18.521 19.000 -0.029 0.000 0.973 439 A HN 0.680 nan 8.150 nan 0.000 0.516 440 V N 2.526 122.467 119.914 0.045 0.000 2.740 440 V HA 0.271 4.391 4.120 0.000 0.000 0.303 440 V C 1.212 177.330 176.094 0.040 0.000 1.054 440 V CA 0.453 62.776 62.300 0.039 0.000 1.106 440 V CB 0.540 32.378 31.823 0.026 0.000 0.957 440 V HN 1.236 nan 8.190 nan 0.000 0.486 441 S N 1.982 117.712 115.700 0.051 0.000 2.436 441 S HA 0.257 4.728 4.470 0.000 0.000 0.228 441 S C 1.674 176.295 174.600 0.035 0.000 1.014 441 S CA 0.748 58.977 58.200 0.048 0.000 0.950 441 S CB -0.114 63.116 63.200 0.050 0.000 0.784 441 S HN 2.614 nan 8.310 nan 0.000 0.504 442 G N 1.134 109.954 108.800 0.032 0.000 2.159 442 G HA2 -0.202 3.759 3.960 0.000 0.000 0.227 442 G HA3 -0.202 3.759 3.960 0.000 0.000 0.227 442 G C 0.266 175.150 174.900 -0.026 0.000 0.986 442 G CA 0.308 45.413 45.100 0.008 0.000 0.651 442 G HN 0.493 nan 8.290 nan 0.000 0.523 443 D N 0.042 120.413 120.400 -0.049 0.000 2.317 443 D HA 0.158 4.798 4.640 0.000 0.000 0.211 443 D C 0.912 176.970 176.300 -0.403 0.000 0.966 443 D CA 0.907 54.778 54.000 -0.216 0.000 0.876 443 D CB 0.048 40.671 40.800 -0.295 0.000 0.927 443 D HN 0.718 nan 8.370 nan 0.000 0.519 444 H N -0.791 118.233 119.070 -0.077 0.000 2.621 444 H HA 0.213 4.769 4.556 0.000 0.000 0.360 444 H C 0.999 176.263 175.328 -0.105 0.000 1.163 444 H CA -0.615 55.375 56.048 -0.098 0.000 1.194 444 H CB 1.931 31.615 29.762 -0.130 0.000 1.649 444 H HN -0.236 nan 8.280 nan 0.000 0.532 445 E N 1.413 121.617 120.200 0.007 0.000 2.070 445 E HA -0.279 4.071 4.350 0.000 0.000 0.197 445 E C 0.786 177.343 176.600 -0.071 0.000 1.004 445 E CA 1.571 57.948 56.400 -0.038 0.000 0.805 445 E CB 0.117 29.794 29.700 -0.039 0.000 0.744 445 E HN 0.537 nan 8.360 nan 0.000 0.451 446 N N 0.712 119.321 118.700 -0.152 0.000 2.459 446 N HA -0.084 4.656 4.740 0.000 0.000 0.181 446 N C 1.101 176.497 175.510 -0.188 0.000 1.046 446 N CA 0.699 53.576 53.050 -0.289 0.000 0.904 446 N CB -0.455 37.553 38.487 -0.800 0.000 0.964 446 N HN 0.329 nan 8.380 nan 0.000 0.444 447 N N 0.750 119.380 118.700 -0.118 0.000 2.192 447 N HA -0.153 4.587 4.740 0.000 0.000 0.188 447 N C 1.491 176.965 175.510 -0.060 0.000 1.013 447 N CA 1.415 54.427 53.050 -0.064 0.000 0.863 447 N CB -0.071 38.405 38.487 -0.017 0.000 0.990 447 N HN 0.376 nan 8.380 nan 0.000 0.430 448 K N 0.801 121.163 120.400 -0.064 0.000 2.446 448 K HA 0.267 4.588 4.320 0.000 0.000 0.203 448 K C 0.282 176.807 176.600 -0.125 0.000 1.027 448 K CA 0.327 56.562 56.287 -0.086 0.000 1.166 448 K CB -0.153 32.316 32.500 -0.052 0.000 0.869 448 K HN 0.135 nan 8.250 nan 0.000 0.504 449 M N -0.818 118.727 119.600 -0.092 0.000 2.658 449 M HA 0.618 5.098 4.480 0.000 0.000 0.295 449 M C -1.268 174.981 176.300 -0.083 0.000 1.248 449 M CA -1.051 54.221 55.300 -0.047 0.000 0.843 449 M CB 2.120 34.811 32.600 0.152 0.000 1.749 449 M HN 0.132 nan 8.290 nan 0.000 0.464 450 F N 0.503 120.409 119.950 -0.073 0.000 2.385 450 F HA 0.384 4.912 4.527 0.000 0.000 0.336 450 F C 1.039 176.540 175.800 -0.499 0.000 1.100 450 F CA -0.263 57.642 58.000 -0.158 0.000 1.116 450 F CB 1.371 40.278 39.000 -0.155 0.000 1.166 450 F HN 0.567 nan 8.300 nan 0.000 0.511 451 S N 1.740 117.188 115.700 -0.421 0.000 2.617 451 S HA 0.088 4.558 4.470 0.000 0.000 0.259 451 S C 0.908 175.307 174.600 -0.336 0.000 1.301 451 S CA -0.699 56.986 58.200 -0.858 0.000 0.984 451 S CB 0.791 63.791 63.200 -0.333 0.000 0.954 451 S HN 0.640 nan 8.310 nan 0.000 0.572 452 Q N -0.149 119.495 119.800 -0.259 0.000 2.119 452 Q HA -0.059 4.282 4.340 0.000 0.000 0.201 452 Q C 2.510 178.498 176.000 -0.020 0.000 0.972 452 Q CA 1.355 57.098 55.803 -0.100 0.000 0.847 452 Q CB -1.197 27.504 28.738 -0.063 0.000 0.903 452 Q HN 0.833 nan 8.270 nan 0.000 0.433 453 c N 0.244 118.843 118.600 -0.002 0.000 2.432 453 c HA -0.092 4.479 4.570 0.000 0.000 0.277 453 c C 2.994 177.126 174.090 0.070 0.000 1.249 453 c CA 0.990 57.346 56.329 0.044 0.000 1.725 453 c CB -1.020 41.528 42.510 0.064 0.000 2.028 453 c HN 0.472 nan 8.230 nan 0.000 0.477 454 S N 0.470 116.226 115.700 0.094 0.000 2.368 454 S HA -0.185 4.285 4.470 0.000 0.000 0.225 454 S C 1.854 176.536 174.600 0.136 0.000 1.030 454 S CA 1.432 59.718 58.200 0.143 0.000 0.999 454 S CB -0.256 63.130 63.200 0.310 0.000 0.844 454 S HN 0.635 nan 8.310 nan 0.000 0.459 455 K N 1.000 121.497 120.400 0.163 0.000 2.032 455 K HA -0.158 4.162 4.320 0.000 0.000 0.209 455 K C 2.982 179.724 176.600 0.237 0.000 1.048 455 K CA 1.589 58.050 56.287 0.290 0.000 0.927 455 K CB -0.592 31.990 32.500 0.136 0.000 0.712 455 K HN 0.466 nan 8.250 nan 0.000 0.441 456 Q N 0.924 120.806 119.800 0.136 0.000 2.061 456 Q HA -0.200 4.140 4.340 0.000 0.000 0.204 456 Q C 2.187 178.248 176.000 0.101 0.000 0.984 456 Q CA 2.401 58.280 55.803 0.127 0.000 0.846 456 Q CB -1.085 27.699 28.738 0.076 0.000 0.902 456 Q HN 0.349 nan 8.270 nan 0.000 0.421 457 S N 0.240 115.978 115.700 0.064 0.000 2.355 457 S HA -0.033 4.437 4.470 0.000 0.000 0.222 457 S C 2.078 176.666 174.600 -0.019 0.000 1.031 457 S CA 1.316 59.529 58.200 0.021 0.000 0.993 457 S CB -0.298 62.920 63.200 0.030 0.000 0.859 457 S HN 0.625 nan 8.310 nan 0.000 0.453 458 I N 0.070 120.614 120.570 -0.044 0.000 2.353 458 I HA -0.158 4.012 4.170 0.000 0.000 0.248 458 I C 2.274 178.252 176.117 -0.231 0.000 1.119 458 I CA 1.133 62.308 61.300 -0.209 0.000 1.417 458 I CB -0.380 37.297 38.000 -0.538 0.000 1.078 458 I HN 0.253 nan 8.210 nan 0.000 0.421 459 Y N 2.498 122.676 120.300 -0.204 0.000 2.165 459 Y HA -0.358 4.192 4.550 0.000 0.000 0.286 459 Y C 2.636 178.412 175.900 -0.207 0.000 1.155 459 Y CA 2.292 60.295 58.100 -0.162 0.000 1.164 459 Y CB -0.777 37.666 38.460 -0.029 0.000 0.978 459 Y HN 0.096 nan 8.280 nan 0.000 0.513 460 K N -0.648 119.625 120.400 -0.212 0.000 2.057 460 K HA -0.104 4.216 4.320 0.000 0.000 0.206 460 K C 2.104 178.546 176.600 -0.263 0.000 1.050 460 K CA 1.985 58.107 56.287 -0.275 0.000 0.935 460 K CB -1.634 30.774 32.500 -0.153 0.000 0.715 460 K HN 0.477 nan 8.250 nan 0.000 0.439 461 T N 0.999 115.424 114.554 -0.216 0.000 2.708 461 T HA -0.019 4.331 4.350 0.000 0.000 0.266 461 T C 2.036 176.542 174.700 -0.323 0.000 1.037 461 T CA 1.393 63.357 62.100 -0.226 0.000 1.146 461 T CB -0.288 68.476 68.868 -0.172 0.000 0.865 461 T HN 0.409 nan 8.240 nan 0.000 0.435 462 I N 1.521 121.882 120.570 -0.349 0.000 2.163 462 I HA -0.191 3.980 4.170 0.000 0.000 0.243 462 I C 3.272 179.166 176.117 -0.371 0.000 1.085 462 I CA 1.874 62.922 61.300 -0.421 0.000 1.347 462 I CB -0.734 37.036 38.000 -0.383 0.000 1.044 462 I HN 0.369 nan 8.210 nan 0.000 0.408 463 E N 0.803 120.775 120.200 -0.380 0.000 2.118 463 E HA -0.262 4.088 4.350 0.000 0.000 0.195 463 E C 2.189 178.628 176.600 -0.269 0.000 0.992 463 E CA 1.934 58.119 56.400 -0.357 0.000 0.804 463 E CB -0.925 28.441 29.700 -0.556 0.000 0.741 463 E HN 0.718 nan 8.360 nan 0.000 0.458 464 S N 0.249 115.785 115.700 -0.273 0.000 2.425 464 S HA -0.031 4.440 4.470 0.000 0.000 0.225 464 S C 1.782 176.251 174.600 -0.219 0.000 1.024 464 S CA 1.047 59.118 58.200 -0.216 0.000 0.951 464 S CB 0.009 63.097 63.200 -0.188 0.000 0.796 464 S HN 0.687 nan 8.310 nan 0.000 0.498 465 K N 0.204 120.420 120.400 -0.306 0.000 2.469 465 K HA 0.630 4.950 4.320 0.000 0.000 0.204 465 K C 1.559 177.849 176.600 -0.516 0.000 1.047 465 K CA 0.378 56.467 56.287 -0.329 0.000 1.072 465 K CB 0.413 32.761 32.500 -0.254 0.000 0.863 465 K HN 0.242 nan 8.250 nan 0.000 0.530 466 A N 1.708 124.164 122.820 -0.608 0.000 1.929 466 A HA -0.180 4.140 4.320 0.000 0.000 0.216 466 A C 2.471 179.948 177.584 -0.179 0.000 1.176 466 A CA 1.982 53.617 52.037 -0.670 0.000 0.628 466 A CB -0.781 18.025 19.000 -0.323 0.000 0.816 466 A HN 0.459 nan 8.150 nan 0.000 0.444 467 Q N -0.177 119.554 119.800 -0.115 0.000 2.224 467 Q HA -0.148 4.192 4.340 0.000 0.000 0.203 467 Q C 1.895 177.873 176.000 -0.035 0.000 0.970 467 Q CA 1.873 57.654 55.803 -0.037 0.000 0.865 467 Q CB -0.752 27.965 28.738 -0.036 0.000 0.922 467 Q HN 0.899 nan 8.270 nan 0.000 0.445 468 E N -0.937 119.218 120.200 -0.075 0.000 2.046 468 E HA -0.098 4.252 4.350 0.000 0.000 0.190 468 E C 1.801 178.398 176.600 -0.005 0.000 0.982 468 E CA 1.827 58.198 56.400 -0.049 0.000 0.800 468 E CB 0.016 29.670 29.700 -0.076 0.000 0.756 468 E HN 0.893 nan 8.360 nan 0.000 0.449 469 c N -1.112 117.505 118.600 0.028 0.000 4.015 469 c HA 0.457 5.027 4.570 0.000 0.000 0.323 469 c C 0.106 174.348 174.090 0.254 0.000 1.724 469 c CA -0.958 55.435 56.329 0.107 0.000 1.828 469 c CB -0.861 41.699 42.510 0.084 0.000 3.083 469 c HN 0.026 nan 8.230 nan 0.000 0.640 470 F N 3.257 123.203 119.950 -0.006 0.000 2.459 470 F HA 0.568 5.095 4.527 0.000 0.000 0.346 470 F C 0.786 176.599 175.800 0.021 0.000 1.128 470 F CA 0.277 58.289 58.000 0.020 0.000 1.268 470 F CB 0.454 39.499 39.000 0.075 0.000 1.161 470 F HN 0.389 nan 8.300 nan 0.000 0.583 471 Q N 0.178 120.071 119.800 0.155 0.000 2.633 471 Q HA 0.614 4.954 4.340 0.000 0.000 0.292 471 Q C -0.295 175.729 176.000 0.040 0.000 1.089 471 Q CA -0.999 54.850 55.803 0.077 0.000 0.811 471 Q CB 1.222 29.981 28.738 0.034 0.000 1.472 471 Q HN 0.662 nan 8.270 nan 0.000 0.464 472 E N 0.712 120.923 120.200 0.019 0.000 2.345 472 E HA 0.250 4.600 4.350 0.000 0.000 0.259 472 E C -0.346 176.244 176.600 -0.017 0.000 1.117 472 E CA -0.354 56.044 56.400 -0.004 0.000 0.913 472 E CB 0.516 30.215 29.700 -0.001 0.000 1.057 472 E HN 0.371 nan 8.360 nan 0.000 0.432 473 R N 0.000 120.483 120.500 -0.028 0.000 2.786 473 R HA 0.000 4.340 4.340 0.000 0.000 0.208 473 R CA 0.000 56.084 56.100 -0.027 0.000 0.921 473 R CB 0.000 30.282 30.300 -0.030 0.000 0.687 473 R HN 0.000 nan 8.270 nan 0.000 0.535