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 3l0v_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 0.000 177.273 177.300 -0.045 0.000 1.155 220 P CA 0.000 63.119 63.100 0.032 0.000 0.800 220 P CB 0.000 31.735 31.700 0.058 0.000 0.726 221 M N 0.607 120.207 119.600 0.000 0.000 2.200 221 M HA 0.116 4.596 4.480 0.000 0.000 0.265 221 M C 1.248 177.551 176.300 0.004 0.000 1.066 221 M CA 1.966 57.261 55.300 -0.010 0.000 1.127 221 M CB -1.384 31.222 32.600 0.010 0.000 1.379 221 M HN 0.168 nan 8.290 nan 0.000 0.420 222 K N 2.634 123.072 120.400 0.063 0.000 2.155 222 K HA 0.189 4.509 4.320 0.000 0.000 0.240 222 K C -0.011 176.741 176.600 0.252 0.000 1.193 222 K CA 0.419 56.794 56.287 0.147 0.000 1.104 222 K CB -0.824 31.775 32.500 0.164 0.000 1.558 222 K HN 0.926 nan 8.250 nan 0.000 0.313 223 N N -0.567 118.180 118.700 0.079 0.000 2.177 223 N HA 0.007 4.747 4.740 0.000 0.000 0.218 223 N C -0.637 174.888 175.510 0.025 0.000 1.182 223 N CA -0.469 52.536 53.050 -0.074 0.000 0.882 223 N CB 0.800 38.936 38.487 -0.586 0.000 1.052 223 N HN -0.070 nan 8.380 nan 0.000 0.519 224 T N 0.857 115.383 114.554 -0.048 0.000 2.812 224 T HA 0.234 4.584 4.350 0.000 0.000 0.282 224 T C -1.013 173.395 174.700 -0.486 0.000 0.990 224 T CA -0.534 61.438 62.100 -0.214 0.000 0.960 224 T CB 1.841 70.647 68.868 -0.104 0.000 0.948 224 T HN 0.218 nan 8.240 nan 0.000 0.438 225 c N 6.171 124.382 118.600 -0.648 0.000 2.256 225 c HA 0.412 4.982 4.570 0.000 0.000 0.333 225 c C 0.292 174.244 174.090 -0.230 0.000 1.183 225 c CA -1.017 54.949 56.329 -0.605 0.000 1.692 225 c CB -1.312 40.813 42.510 -0.641 0.000 2.274 225 c HN 0.646 nan 8.230 nan 0.000 0.509 226 K N 5.960 126.275 120.400 -0.141 0.000 2.350 226 K HA 0.412 4.732 4.320 0.000 0.000 0.279 226 K C -0.369 176.211 176.600 -0.033 0.000 1.027 226 K CA 0.200 56.448 56.287 -0.065 0.000 0.969 226 K CB 0.756 33.232 32.500 -0.039 0.000 0.954 226 K HN 0.716 nan 8.250 nan 0.000 0.474 227 L N 2.669 123.890 121.223 -0.003 0.000 2.334 227 L HA 0.443 4.783 4.340 0.000 0.000 0.273 227 L C -0.296 176.610 176.870 0.059 0.000 1.013 227 L CA -1.410 53.454 54.840 0.039 0.000 0.816 227 L CB 1.231 43.328 42.059 0.064 0.000 1.278 227 L HN 0.314 nan 8.230 nan 0.000 0.431 228 L N 3.129 124.403 121.223 0.085 0.000 2.265 228 L HA 0.528 4.868 4.340 0.000 0.000 0.289 228 L C -0.731 176.244 176.870 0.176 0.000 1.033 228 L CA -0.068 54.834 54.840 0.103 0.000 0.814 228 L CB 1.441 43.547 42.059 0.078 0.000 1.203 228 L HN 0.288 nan 8.230 nan 0.000 0.423 229 V N 6.178 126.200 119.914 0.179 0.000 2.417 229 V HA 0.527 4.647 4.120 0.000 0.000 0.291 229 V C -0.383 175.846 176.094 0.226 0.000 1.024 229 V CA -0.573 61.878 62.300 0.252 0.000 0.861 229 V CB 1.806 33.759 31.823 0.216 0.000 0.985 229 V HN 0.549 nan 8.190 nan 0.000 0.436 230 V N 4.205 124.274 119.914 0.258 0.000 2.448 230 V HA 0.763 4.883 4.120 0.000 0.000 0.295 230 V C 0.261 176.460 176.094 0.176 0.000 1.025 230 V CA -0.612 61.823 62.300 0.225 0.000 0.859 230 V CB 1.772 33.781 31.823 0.310 0.000 0.988 230 V HN 0.941 nan 8.190 nan 0.000 0.431 231 A N 3.740 126.652 122.820 0.154 0.000 2.271 231 A HA 0.713 5.033 4.320 0.000 0.000 0.317 231 A C -0.103 177.625 177.584 0.239 0.000 1.245 231 A CA -0.644 51.467 52.037 0.123 0.000 0.857 231 A CB 0.465 19.562 19.000 0.160 0.000 1.175 231 A HN 0.921 nan 8.150 nan 0.000 0.512 232 D N 1.414 121.973 120.400 0.265 0.000 2.414 232 D HA -0.024 4.616 4.640 0.000 0.000 0.251 232 D C 1.340 177.807 176.300 0.278 0.000 1.252 232 D CA 0.184 54.351 54.000 0.280 0.000 0.999 232 D CB 0.049 41.008 40.800 0.265 0.000 1.093 232 D HN 0.687 nan 8.370 nan 0.000 0.515 233 H N -0.204 118.995 119.070 0.215 0.000 2.456 233 H HA -0.028 4.529 4.556 0.000 0.000 0.296 233 H C 1.438 176.931 175.328 0.274 0.000 1.079 233 H CA 1.078 57.258 56.048 0.219 0.000 1.322 233 H CB -0.084 29.760 29.762 0.137 0.000 1.388 233 H HN 0.362 nan 8.280 nan 0.000 0.538 234 R N -0.403 119.908 120.500 -0.314 0.000 2.075 234 R HA -0.050 4.290 4.340 0.000 0.000 0.232 234 R C 2.323 178.751 176.300 0.213 0.000 1.126 234 R CA 1.384 57.483 56.100 -0.002 0.000 0.963 234 R CB -0.445 29.864 30.300 0.015 0.000 0.858 234 R HN 0.235 nan 8.270 nan 0.000 0.435 235 F N 0.553 120.572 119.950 0.115 0.000 2.113 235 F HA -0.252 4.275 4.527 0.000 0.000 0.297 235 F C 2.293 178.112 175.800 0.032 0.000 1.103 235 F CA 1.383 59.445 58.000 0.103 0.000 1.248 235 F CB -0.429 38.663 39.000 0.154 0.000 0.999 235 F HN -0.034 nan 8.300 nan 0.000 0.475 236 Y N 1.154 121.553 120.300 0.166 0.000 2.114 236 Y HA -0.310 4.240 4.550 0.000 0.000 0.282 236 Y C 2.743 178.561 175.900 -0.137 0.000 1.165 236 Y CA 2.443 60.575 58.100 0.052 0.000 1.148 236 Y CB -0.674 37.849 38.460 0.106 0.000 0.972 236 Y HN 0.094 nan 8.280 nan 0.000 0.504 237 R N -1.285 119.086 120.500 -0.215 0.000 2.061 237 R HA -0.183 4.157 4.340 0.000 0.000 0.230 237 R C 1.944 177.819 176.300 -0.709 0.000 1.140 237 R CA 2.134 57.920 56.100 -0.522 0.000 0.940 237 R CB -0.769 29.201 30.300 -0.550 0.000 0.839 237 R HN 0.417 nan 8.270 nan 0.000 0.429 238 Y N -0.769 119.239 120.300 -0.486 0.000 2.475 238 Y HA 0.062 4.612 4.550 0.000 0.000 0.289 238 Y C 2.048 177.447 175.900 -0.835 0.000 1.121 238 Y CA 0.546 58.197 58.100 -0.749 0.000 1.257 238 Y CB 0.310 38.003 38.460 -1.278 0.000 1.026 238 Y HN 0.099 nan 8.280 nan 0.000 0.555 239 M N -2.101 117.026 119.600 -0.789 0.000 2.730 239 M HA 0.294 4.774 4.480 0.000 0.000 0.258 239 M C 1.941 177.822 176.300 -0.698 0.000 1.279 239 M CA 0.864 55.605 55.300 -0.933 0.000 1.183 239 M CB -0.748 30.790 32.600 -1.771 0.000 1.291 239 M HN 0.205 nan 8.290 nan 0.000 0.518 240 G N 0.136 108.591 108.800 -0.576 0.000 3.189 240 G HA2 0.030 3.990 3.960 0.000 0.000 0.225 240 G HA3 0.030 3.990 3.960 0.000 0.000 0.225 240 G C 0.406 175.082 174.900 -0.375 0.000 1.159 240 G CA -0.200 44.691 45.100 -0.350 0.000 0.763 240 G HN 0.359 nan 8.290 nan 0.000 0.549 241 R N -0.769 119.481 120.500 -0.416 0.000 3.758 241 R HA -0.200 4.140 4.340 0.000 0.000 0.299 241 R C 1.384 177.424 176.300 -0.433 0.000 1.182 241 R CA 0.879 56.761 56.100 -0.363 0.000 0.809 241 R CB -2.546 27.613 30.300 -0.234 0.000 1.249 241 R HN 1.374 nan 8.270 nan 0.000 0.497 242 G N -0.302 108.069 108.800 -0.716 0.000 2.198 242 G HA2 -0.339 3.621 3.960 0.000 0.000 0.260 242 G HA3 -0.339 3.621 3.960 0.000 0.000 0.260 242 G C -0.186 174.269 174.900 -0.743 0.000 1.025 242 G CA 0.838 45.359 45.100 -0.965 0.000 0.769 242 G HN 0.540 nan 8.290 nan 0.000 0.507 243 E N -0.967 118.894 120.200 -0.566 0.000 2.234 243 E HA 0.426 4.776 4.350 0.000 0.000 0.266 243 E C 0.798 177.448 176.600 0.083 0.000 0.877 243 E CA -0.689 55.637 56.400 -0.125 0.000 0.758 243 E CB 1.796 31.442 29.700 -0.090 0.000 1.170 243 E HN 0.245 nan 8.360 nan 0.000 0.415 244 E N 1.373 121.726 120.200 0.255 0.000 2.051 244 E HA -0.206 4.144 4.350 0.000 0.000 0.192 244 E C 1.819 178.508 176.600 0.148 0.000 0.991 244 E CA 1.838 58.392 56.400 0.256 0.000 0.799 244 E CB 0.184 29.991 29.700 0.178 0.000 0.748 244 E HN 0.555 nan 8.360 nan 0.000 0.449 245 S N -0.207 115.549 115.700 0.093 0.000 2.359 245 S HA -0.182 4.288 4.470 0.000 0.000 0.224 245 S C 2.141 176.781 174.600 0.067 0.000 1.035 245 S CA 1.779 60.019 58.200 0.066 0.000 1.018 245 S CB -0.876 62.350 63.200 0.043 0.000 0.876 245 S HN 0.164 nan 8.310 nan 0.000 0.448 246 T N 2.184 116.766 114.554 0.046 0.000 2.708 246 T HA -0.084 4.266 4.350 0.000 0.000 0.266 246 T C 2.052 176.808 174.700 0.094 0.000 1.037 246 T CA 1.964 64.087 62.100 0.039 0.000 1.146 246 T CB -1.117 67.734 68.868 -0.028 0.000 0.865 246 T HN 0.610 nan 8.240 nan 0.000 0.435 247 T N 1.989 116.608 114.554 0.109 0.000 2.674 247 T HA -0.122 4.228 4.350 0.000 0.000 0.265 247 T C 2.328 177.167 174.700 0.233 0.000 1.039 247 T CA 1.730 63.961 62.100 0.217 0.000 1.150 247 T CB -0.842 68.211 68.868 0.309 0.000 0.864 247 T HN 0.406 nan 8.240 nan 0.000 0.427 248 T N 2.778 117.429 114.554 0.163 0.000 2.652 248 T HA -0.139 4.212 4.350 0.000 0.000 0.267 248 T C 2.054 176.810 174.700 0.093 0.000 1.039 248 T CA 1.249 63.415 62.100 0.111 0.000 1.153 248 T CB -0.473 68.447 68.868 0.087 0.000 0.863 248 T HN 0.300 nan 8.240 nan 0.000 0.428 249 N N 0.422 119.178 118.700 0.095 0.000 2.104 249 N HA -0.091 4.649 4.740 0.000 0.000 0.190 249 N C 1.565 177.121 175.510 0.077 0.000 1.024 249 N CA 1.084 54.175 53.050 0.068 0.000 0.853 249 N CB -0.682 37.841 38.487 0.059 0.000 1.008 249 N HN 0.470 nan 8.380 nan 0.000 0.424 250 Y N 1.654 121.969 120.300 0.026 0.000 2.128 250 Y HA -0.136 4.415 4.550 0.000 0.000 0.284 250 Y C 2.195 178.085 175.900 -0.017 0.000 1.154 250 Y CA 1.514 59.635 58.100 0.035 0.000 1.149 250 Y CB -0.387 38.132 38.460 0.099 0.000 0.976 250 Y HN -0.015 nan 8.280 nan 0.000 0.505 251 L N -0.675 120.626 121.223 0.129 0.000 2.056 251 L HA -0.213 4.128 4.340 0.000 0.000 0.207 251 L C 2.414 179.216 176.870 -0.115 0.000 1.078 251 L CA 1.264 56.030 54.840 -0.123 0.000 0.749 251 L CB -0.603 41.321 42.059 -0.225 0.000 0.901 251 L HN 0.253 nan 8.230 nan 0.000 0.433 252 I N -0.082 120.459 120.570 -0.048 0.000 2.127 252 I HA -0.302 3.869 4.170 0.000 0.000 0.241 252 I C 2.537 178.617 176.117 -0.062 0.000 1.075 252 I CA 1.546 62.823 61.300 -0.039 0.000 1.334 252 I CB -0.346 37.646 38.000 -0.012 0.000 1.040 252 I HN 0.312 nan 8.210 nan 0.000 0.405 253 E N 0.660 120.806 120.200 -0.090 0.000 2.077 253 E HA -0.240 4.110 4.350 0.000 0.000 0.193 253 E C 2.257 178.777 176.600 -0.133 0.000 0.989 253 E CA 1.118 57.452 56.400 -0.111 0.000 0.800 253 E CB -0.157 29.462 29.700 -0.136 0.000 0.746 253 E HN 0.459 nan 8.360 nan 0.000 0.452 254 L N 1.107 122.208 121.223 -0.204 0.000 1.994 254 L HA -0.202 4.138 4.340 0.000 0.000 0.208 254 L C 2.247 179.088 176.870 -0.049 0.000 1.071 254 L CA 1.138 55.886 54.840 -0.154 0.000 0.745 254 L CB -0.135 41.810 42.059 -0.189 0.000 0.892 254 L HN 0.102 nan 8.230 nan 0.000 0.431 255 I N 0.335 120.877 120.570 -0.047 0.000 2.208 255 I HA -0.319 3.851 4.170 0.000 0.000 0.245 255 I C 2.254 178.371 176.117 -0.000 0.000 1.097 255 I CA 1.878 63.175 61.300 -0.004 0.000 1.363 255 I CB -1.482 36.517 38.000 -0.003 0.000 1.051 255 I HN 0.471 nan 8.210 nan 0.000 0.413 256 D N 0.785 121.176 120.400 -0.015 0.000 2.123 256 D HA -0.197 4.443 4.640 0.000 0.000 0.196 256 D C 2.373 178.680 176.300 0.012 0.000 0.992 256 D CA 1.412 55.410 54.000 -0.004 0.000 0.833 256 D CB 0.084 40.874 40.800 -0.016 0.000 0.954 256 D HN 0.198 nan 8.370 nan 0.000 0.455 257 R N -0.388 120.114 120.500 0.003 0.000 2.092 257 R HA -0.030 4.311 4.340 0.000 0.000 0.231 257 R C 2.411 178.748 176.300 0.061 0.000 1.119 257 R CA 0.903 57.014 56.100 0.018 0.000 0.970 257 R CB -0.212 30.085 30.300 -0.006 0.000 0.864 257 R HN 0.167 nan 8.270 nan 0.000 0.440 258 V N 1.369 121.331 119.914 0.081 0.000 2.358 258 V HA -0.240 3.880 4.120 0.000 0.000 0.246 258 V C 1.873 178.109 176.094 0.235 0.000 1.047 258 V CA 2.125 64.522 62.300 0.161 0.000 1.035 258 V CB -0.502 31.405 31.823 0.140 0.000 0.658 258 V HN 0.302 nan 8.190 nan 0.000 0.452 259 D N 0.159 120.636 120.400 0.128 0.000 2.149 259 D HA -0.210 4.431 4.640 0.000 0.000 0.198 259 D C 1.739 178.140 176.300 0.168 0.000 0.990 259 D CA 1.374 55.453 54.000 0.131 0.000 0.839 259 D CB -0.137 40.694 40.800 0.052 0.000 0.948 259 D HN 0.401 nan 8.370 nan 0.000 0.460 260 D N -0.196 120.272 120.400 0.113 0.000 2.123 260 D HA -0.149 4.491 4.640 0.000 0.000 0.196 260 D C 2.243 178.603 176.300 0.100 0.000 0.992 260 D CA 0.715 54.766 54.000 0.085 0.000 0.833 260 D CB -0.279 40.549 40.800 0.047 0.000 0.954 260 D HN 0.388 nan 8.370 nan 0.000 0.455 261 I N -0.070 120.575 120.570 0.126 0.000 2.142 261 I HA -0.318 3.852 4.170 0.000 0.000 0.240 261 I C 2.220 178.397 176.117 0.101 0.000 1.078 261 I CA 1.089 62.437 61.300 0.080 0.000 1.343 261 I CB -0.321 37.708 38.000 0.049 0.000 1.046 261 I HN -0.007 nan 8.210 nan 0.000 0.405 262 Y N 0.972 121.373 120.300 0.170 0.000 2.097 262 Y HA -0.240 4.310 4.550 0.000 0.000 0.282 262 Y C 2.789 178.808 175.900 0.198 0.000 1.152 262 Y CA 1.410 59.658 58.100 0.247 0.000 1.136 262 Y CB -0.433 38.135 38.460 0.181 0.000 0.975 262 Y HN 0.016 nan 8.280 nan 0.000 0.498 263 R N 0.162 120.831 120.500 0.282 0.000 2.105 263 R HA -0.147 4.193 4.340 0.000 0.000 0.239 263 R C 1.455 177.806 176.300 0.085 0.000 1.135 263 R CA 1.234 57.441 56.100 0.177 0.000 0.967 263 R CB -0.988 29.378 30.300 0.110 0.000 0.861 263 R HN 0.435 nan 8.270 nan 0.000 0.442 264 N N 0.393 119.114 118.700 0.035 0.000 2.515 264 N HA -0.036 4.704 4.740 0.000 0.000 0.185 264 N C -0.140 175.300 175.510 -0.118 0.000 1.109 264 N CA 0.431 53.465 53.050 -0.026 0.000 0.903 264 N CB 0.172 38.648 38.487 -0.018 0.000 0.969 264 N HN 0.103 nan 8.380 nan 0.000 0.450 265 T N 1.015 115.429 114.554 -0.233 0.000 2.794 265 T HA 0.380 4.730 4.350 0.000 0.000 0.296 265 T C 0.216 174.521 174.700 -0.658 0.000 0.949 265 T CA -0.475 61.283 62.100 -0.571 0.000 1.101 265 T CB 1.412 69.640 68.868 -1.066 0.000 0.905 265 T HN 0.063 nan 8.240 nan 0.000 0.516 266 A N 3.384 125.936 122.820 -0.446 0.000 2.478 266 A HA 0.366 4.686 4.320 0.000 0.000 0.327 266 A C 0.683 178.124 177.584 -0.238 0.000 1.431 266 A CA -0.863 51.043 52.037 -0.219 0.000 1.014 266 A CB -0.253 18.696 19.000 -0.085 0.000 1.143 266 A HN 1.102 nan 8.150 nan 0.000 0.532 267 W N 1.151 122.557 121.300 0.175 0.000 2.364 267 W HA -0.154 4.506 4.660 0.000 0.000 0.281 267 W C 1.308 177.746 176.519 -0.135 0.000 1.219 267 W CA 1.350 58.767 57.345 0.121 0.000 1.220 267 W CB 0.133 29.811 29.460 0.364 0.000 1.127 267 W HN 0.817 nan 8.180 nan 0.000 0.556 268 D N -1.402 118.966 120.400 -0.053 0.000 2.395 268 D HA -0.041 4.599 4.640 0.000 0.000 0.213 268 D C 0.318 176.520 176.300 -0.163 0.000 1.110 268 D CA 0.193 53.976 54.000 -0.361 0.000 0.835 268 D CB -1.005 39.505 40.800 -0.484 0.000 0.965 268 D HN 0.087 nan 8.370 nan 0.000 0.505 269 N N -0.437 118.209 118.700 -0.091 0.000 2.741 269 N HA -0.190 4.550 4.740 0.000 0.000 0.251 269 N C 0.281 175.770 175.510 -0.035 0.000 1.112 269 N CA 1.039 54.047 53.050 -0.070 0.000 0.750 269 N CB -1.234 37.209 38.487 -0.074 0.000 1.119 269 N HN 0.564 nan 8.380 nan 0.000 0.561 270 A N -0.187 122.632 122.820 -0.002 0.000 2.597 270 A HA 0.761 5.081 4.320 0.000 0.000 0.191 270 A C 1.325 178.951 177.584 0.069 0.000 1.336 270 A CA 0.599 52.654 52.037 0.029 0.000 1.516 270 A CB -0.387 18.633 19.000 0.033 0.000 1.849 270 A HN 0.204 nan 8.150 nan 0.000 0.640 271 G N -1.127 107.748 108.800 0.125 0.000 3.277 271 G HA2 0.357 4.317 3.960 0.000 0.000 0.243 271 G HA3 0.357 4.317 3.960 0.000 0.000 0.243 271 G C -0.201 174.845 174.900 0.245 0.000 1.107 271 G CA 0.026 45.214 45.100 0.146 0.000 0.771 271 G HN 0.281 nan 8.290 nan 0.000 0.544 272 F N 3.313 123.369 119.950 0.176 0.000 2.659 272 F HA 0.358 4.885 4.527 0.000 0.000 0.360 272 F C 1.106 177.163 175.800 0.427 0.000 1.218 272 F CA -0.753 57.451 58.000 0.340 0.000 1.317 272 F CB -0.209 39.028 39.000 0.395 0.000 1.697 272 F HN 0.066 nan 8.300 nan 0.000 0.637 273 K N -0.262 120.280 120.400 0.237 0.000 2.307 273 K HA 0.814 5.134 4.320 0.000 0.000 0.239 273 K C 0.710 177.392 176.600 0.136 0.000 1.083 273 K CA -0.510 55.899 56.287 0.204 0.000 0.913 273 K CB 1.081 33.620 32.500 0.065 0.000 1.322 273 K HN 0.196 nan 8.250 nan 0.000 0.514 274 G N -0.618 108.246 108.800 0.107 0.000 2.143 274 G HA2 -0.244 3.716 3.960 0.000 0.000 0.249 274 G HA3 -0.244 3.716 3.960 0.000 0.000 0.249 274 G C -0.833 174.023 174.900 -0.074 0.000 0.981 274 G CA 0.278 45.366 45.100 -0.019 0.000 0.665 274 G HN 0.463 nan 8.290 nan 0.000 0.528 275 Y N 0.434 120.882 120.300 0.247 0.000 2.310 275 Y HA 0.570 5.121 4.550 0.000 0.000 0.326 275 Y C 1.129 177.231 175.900 0.336 0.000 1.151 275 Y CA 0.807 59.098 58.100 0.317 0.000 1.195 275 Y CB 1.856 40.593 38.460 0.462 0.000 1.210 275 Y HN 0.456 nan 8.280 nan 0.000 0.483 276 G N 1.755 110.741 108.800 0.310 0.000 2.588 276 G HA2 0.530 4.490 3.960 0.000 0.000 0.281 276 G HA3 0.530 4.490 3.960 0.000 0.000 0.281 276 G C -1.553 173.340 174.900 -0.011 0.000 1.223 276 G CA -0.626 44.576 45.100 0.170 0.000 0.871 276 G HN 0.708 nan 8.290 nan 0.000 0.492 277 I N -2.775 117.752 120.570 -0.071 0.000 3.042 277 I HA 0.916 5.086 4.170 0.000 0.000 0.310 277 I C -1.112 174.968 176.117 -0.061 0.000 1.117 277 I CA -1.015 60.224 61.300 -0.102 0.000 1.003 277 I CB 2.552 40.457 38.000 -0.158 0.000 1.228 277 I HN 0.664 nan 8.210 nan 0.000 0.443 278 Q N 2.672 122.440 119.800 -0.054 0.000 2.403 278 Q HA 0.479 4.820 4.340 0.000 0.000 0.267 278 Q C -1.884 174.107 176.000 -0.016 0.000 0.991 278 Q CA -0.659 55.126 55.803 -0.030 0.000 0.906 278 Q CB 2.835 31.553 28.738 -0.033 0.000 1.422 278 Q HN 0.773 nan 8.270 nan 0.000 0.400 279 I N 3.214 123.784 120.570 -0.000 0.000 2.533 279 I HA 0.002 4.172 4.170 0.000 0.000 0.284 279 I C 1.167 177.291 176.117 0.011 0.000 1.109 279 I CA 0.493 61.803 61.300 0.016 0.000 1.412 279 I CB 0.828 38.841 38.000 0.022 0.000 1.396 279 I HN 0.807 nan 8.210 nan 0.000 0.543 280 E N 4.923 125.132 120.200 0.016 0.000 2.162 280 E HA 0.040 4.391 4.350 0.000 0.000 0.193 280 E C 0.423 177.035 176.600 0.019 0.000 0.953 280 E CA 0.392 56.798 56.400 0.010 0.000 0.849 280 E CB 0.657 30.359 29.700 0.003 0.000 0.810 280 E HN 0.685 nan 8.360 nan 0.000 0.470 281 Q N 0.459 120.279 119.800 0.033 0.000 2.345 281 Q HA 0.435 4.775 4.340 0.000 0.000 0.275 281 Q C -1.663 174.374 176.000 0.062 0.000 1.063 281 Q CA -0.523 55.304 55.803 0.042 0.000 0.819 281 Q CB 1.934 30.695 28.738 0.038 0.000 1.356 281 Q HN 0.109 nan 8.270 nan 0.000 0.418 282 I N 2.083 122.690 120.570 0.061 0.000 2.378 282 I HA 0.634 4.804 4.170 0.000 0.000 0.291 282 I C -0.093 176.073 176.117 0.082 0.000 0.992 282 I CA -0.470 60.875 61.300 0.075 0.000 1.154 282 I CB 1.736 39.772 38.000 0.061 0.000 1.315 282 I HN 0.678 nan 8.210 nan 0.000 0.448 283 R N 6.278 126.843 120.500 0.108 0.000 2.360 283 R HA 0.790 5.130 4.340 0.000 0.000 0.318 283 R C -1.169 175.204 176.300 0.121 0.000 0.950 283 R CA -0.441 55.726 56.100 0.113 0.000 0.837 283 R CB 0.876 31.262 30.300 0.143 0.000 1.165 283 R HN 0.661 nan 8.270 nan 0.000 0.458 284 I N 3.162 123.781 120.570 0.082 0.000 2.330 284 I HA 0.349 4.519 4.170 0.000 0.000 0.289 284 I C -0.192 175.912 176.117 -0.022 0.000 1.001 284 I CA -0.619 60.718 61.300 0.061 0.000 1.193 284 I CB 1.923 39.960 38.000 0.062 0.000 1.345 284 I HN 0.525 nan 8.210 nan 0.000 0.461 285 L N 7.539 128.767 121.223 0.008 0.000 2.288 285 L HA 0.377 4.717 4.340 0.000 0.000 0.283 285 L C 1.214 177.982 176.870 -0.170 0.000 1.072 285 L CA -0.481 54.343 54.840 -0.026 0.000 0.862 285 L CB 0.323 42.440 42.059 0.095 0.000 1.245 285 L HN 0.622 nan 8.230 nan 0.000 0.432 286 K N 1.691 121.849 120.400 -0.403 0.000 2.209 286 K HA -0.010 4.311 4.320 0.000 0.000 0.204 286 K C 0.974 177.459 176.600 -0.192 0.000 1.048 286 K CA 1.068 56.919 56.287 -0.727 0.000 0.940 286 K CB 0.116 32.268 32.500 -0.580 0.000 0.729 286 K HN 0.772 nan 8.250 nan 0.000 0.451 287 S N 1.259 116.909 115.700 -0.083 0.000 2.627 287 S HA 0.506 4.976 4.470 0.000 0.000 0.283 287 S C -2.831 171.682 174.600 -0.146 0.000 1.127 287 S CA -1.894 56.273 58.200 -0.054 0.000 0.863 287 S CB 1.366 64.523 63.200 -0.072 0.000 1.121 287 S HN -0.277 nan 8.310 nan 0.000 0.479 288 P HA 0.336 nan 4.420 nan 0.000 0.272 288 P C -0.937 176.207 177.300 -0.260 0.000 1.223 288 P CA -0.224 62.537 63.100 -0.565 0.000 0.784 288 P CB 0.395 31.698 31.700 -0.661 0.000 0.923 289 Q N 1.191 120.859 119.800 -0.220 0.000 2.296 289 Q HA 0.363 4.703 4.340 0.000 0.000 0.262 289 Q C -0.035 175.867 176.000 -0.164 0.000 0.981 289 Q CA 0.046 55.693 55.803 -0.260 0.000 0.905 289 Q CB -0.352 28.060 28.738 -0.544 0.000 1.186 289 Q HN 0.496 nan 8.270 nan 0.000 0.399 290 E N 2.508 122.627 120.200 -0.136 0.000 2.366 290 E HA 0.462 4.812 4.350 0.000 0.000 0.266 290 E C -0.559 176.009 176.600 -0.054 0.000 1.015 290 E CA 0.174 56.527 56.400 -0.078 0.000 0.906 290 E CB 0.376 30.038 29.700 -0.063 0.000 0.979 290 E HN 0.749 nan 8.360 nan 0.000 0.443 291 V N -1.835 118.067 119.914 -0.020 0.000 2.680 291 V HA 0.966 5.086 4.120 0.000 0.000 0.309 291 V C 0.314 176.412 176.094 0.007 0.000 1.052 291 V CA -0.855 61.448 62.300 0.006 0.000 0.908 291 V CB 0.688 32.533 31.823 0.035 0.000 1.001 291 V HN 1.031 nan 8.190 nan 0.000 0.431 292 K N 3.413 123.819 120.400 0.011 0.000 2.168 292 K HA 0.714 5.035 4.320 0.000 0.000 0.258 292 K C -2.635 173.971 176.600 0.009 0.000 1.010 292 K CA -1.515 54.778 56.287 0.009 0.000 0.929 292 K CB -0.587 31.920 32.500 0.012 0.000 0.998 292 K HN 0.814 nan 8.250 nan 0.000 0.479 293 P HA 0.243 nan 4.420 nan 0.000 0.267 293 P C 0.819 178.123 177.300 0.007 0.000 1.205 293 P CA 1.434 64.539 63.100 0.009 0.000 0.765 293 P CB 0.872 32.578 31.700 0.009 0.000 0.828 294 G N 1.299 110.102 108.800 0.005 0.000 2.179 294 G HA2 -0.255 3.705 3.960 0.000 0.000 0.260 294 G HA3 -0.255 3.705 3.960 0.000 0.000 0.260 294 G C 0.057 174.937 174.900 -0.033 0.000 0.977 294 G CA -0.063 45.034 45.100 -0.004 0.000 0.641 294 G HN 0.637 nan 8.290 nan 0.000 0.533 295 E N 0.727 120.910 120.200 -0.027 0.000 2.191 295 E HA 0.595 4.945 4.350 0.000 0.000 0.274 295 E C 0.222 176.796 176.600 -0.043 0.000 0.948 295 E CA -0.882 55.502 56.400 -0.027 0.000 0.802 295 E CB 0.661 30.370 29.700 0.015 0.000 1.137 295 E HN 0.468 nan 8.360 nan 0.000 0.397 296 K N 3.092 123.459 120.400 -0.055 0.000 2.385 296 K HA 0.479 4.800 4.320 0.000 0.000 0.248 296 K C -1.029 175.692 176.600 0.201 0.000 0.955 296 K CA -0.966 55.321 56.287 0.000 0.000 0.816 296 K CB 2.211 34.556 32.500 -0.258 0.000 1.250 296 K HN 0.477 nan 8.250 nan 0.000 0.434 297 H N 1.649 120.859 119.070 0.234 0.000 3.085 297 H HA 0.029 4.586 4.556 0.000 0.000 0.356 297 H C -0.215 175.293 175.328 0.300 0.000 1.178 297 H CA -0.666 55.516 56.048 0.224 0.000 1.214 297 H CB 1.234 31.051 29.762 0.092 0.000 1.881 297 H HN 0.819 nan 8.280 nan 0.000 0.538 298 Y N 3.343 123.606 120.300 -0.061 0.000 2.315 298 Y HA -0.145 4.405 4.550 0.000 0.000 0.288 298 Y C 1.211 177.261 175.900 0.249 0.000 1.154 298 Y CA 1.764 59.821 58.100 -0.071 0.000 1.229 298 Y CB -0.346 38.019 38.460 -0.159 0.000 0.980 298 Y HN 0.377 nan 8.280 nan 0.000 0.540 299 N N 1.004 119.674 118.700 -0.049 0.000 2.268 299 N HA 0.070 4.810 4.740 0.000 0.000 0.204 299 N C 0.234 175.902 175.510 0.263 0.000 1.124 299 N CA -0.032 53.092 53.050 0.124 0.000 0.838 299 N CB -0.277 38.130 38.487 -0.133 0.000 0.994 299 N HN 0.586 nan 8.380 nan 0.000 0.489 300 M N -1.651 118.148 119.600 0.331 0.000 2.232 300 M HA 0.306 4.786 4.480 0.000 0.000 0.321 300 M C 1.193 177.657 176.300 0.273 0.000 1.101 300 M CA 0.099 55.529 55.300 0.217 0.000 1.181 300 M CB 0.851 33.595 32.600 0.241 0.000 1.432 300 M HN -0.073 nan 8.290 nan 0.000 0.457 301 A N 1.856 124.739 122.820 0.105 0.000 1.877 301 A HA 0.092 4.412 4.320 0.000 0.000 0.216 301 A C 1.465 179.190 177.584 0.234 0.000 1.186 301 A CA 2.083 54.208 52.037 0.147 0.000 0.620 301 A CB -1.093 17.929 19.000 0.037 0.000 0.822 301 A HN 0.927 nan 8.150 nan 0.000 0.443 302 K N 0.316 120.812 120.400 0.160 0.000 2.202 302 K HA 0.555 4.875 4.320 0.000 0.000 0.264 302 K C 0.131 176.783 176.600 0.087 0.000 1.010 302 K CA 0.113 56.464 56.287 0.106 0.000 0.940 302 K CB 0.146 32.675 32.500 0.049 0.000 0.983 302 K HN 0.342 nan 8.250 nan 0.000 0.475 303 S N -0.253 115.443 115.700 -0.006 0.000 2.617 303 S HA 0.566 5.036 4.470 0.000 0.000 0.269 303 S C -0.982 173.329 174.600 -0.482 0.000 1.292 303 S CA -0.286 57.797 58.200 -0.195 0.000 1.010 303 S CB 0.221 63.402 63.200 -0.033 0.000 0.944 303 S HN 0.576 nan 8.310 nan 0.000 0.536 304 Y N 3.026 122.580 120.300 -1.243 0.000 2.457 304 Y HA 0.421 4.972 4.550 0.000 0.000 0.343 304 Y C -2.134 173.435 175.900 -0.552 0.000 0.994 304 Y CA -2.011 55.474 58.100 -1.025 0.000 1.031 304 Y CB 2.204 39.710 38.460 -1.591 0.000 1.246 304 Y HN 0.420 nan 8.280 nan 0.000 0.449 305 P HA -0.002 nan 4.420 nan 0.000 0.245 305 P C -0.463 176.451 177.300 -0.643 0.000 1.203 305 P CA 0.670 62.987 63.100 -1.305 0.000 0.792 305 P CB 0.511 31.655 31.700 -0.926 0.000 0.997 306 N N 1.055 119.534 118.700 -0.369 0.000 2.501 306 N HA 0.049 4.789 4.740 0.000 0.000 0.245 306 N C 0.863 176.280 175.510 -0.156 0.000 0.974 306 N CA -0.150 52.773 53.050 -0.211 0.000 0.941 306 N CB 0.701 39.108 38.487 -0.134 0.000 1.122 306 N HN -0.083 nan 8.380 nan 0.000 0.507 307 E N 2.378 122.503 120.200 -0.126 0.000 2.209 307 E HA -0.226 4.125 4.350 0.000 0.000 0.196 307 E C 1.004 177.580 176.600 -0.039 0.000 0.993 307 E CA 1.489 57.847 56.400 -0.070 0.000 0.819 307 E CB 0.412 30.085 29.700 -0.044 0.000 0.745 307 E HN 0.778 nan 8.360 nan 0.000 0.477 308 E N 1.018 121.192 120.200 -0.042 0.000 2.481 308 E HA -0.028 4.322 4.350 0.000 0.000 0.195 308 E C 0.555 177.143 176.600 -0.020 0.000 1.047 308 E CA 0.429 56.815 56.400 -0.025 0.000 0.867 308 E CB -0.045 29.640 29.700 -0.025 0.000 0.858 308 E HN -0.037 nan 8.360 nan 0.000 0.513 309 K N 0.247 120.631 120.400 -0.027 0.000 2.098 309 K HA 0.251 4.571 4.320 0.000 0.000 0.261 309 K C 0.211 176.808 176.600 -0.006 0.000 0.987 309 K CA -0.074 56.203 56.287 -0.016 0.000 0.916 309 K CB 1.449 33.941 32.500 -0.013 0.000 1.039 309 K HN 0.176 nan 8.250 nan 0.000 0.455 310 D N 0.485 120.875 120.400 -0.017 0.000 2.178 310 D HA -0.070 4.570 4.640 0.000 0.000 0.202 310 D C -0.098 176.196 176.300 -0.010 0.000 0.974 310 D CA 0.900 54.882 54.000 -0.031 0.000 0.841 310 D CB 0.409 41.157 40.800 -0.087 0.000 0.953 310 D HN 0.561 nan 8.370 nan 0.000 0.478 311 A N -1.237 121.592 122.820 0.016 0.000 2.430 311 A HA 0.540 4.860 4.320 0.000 0.000 0.300 311 A C -1.138 176.614 177.584 0.281 0.000 1.124 311 A CA -0.795 51.309 52.037 0.112 0.000 0.766 311 A CB 0.425 19.401 19.000 -0.040 0.000 1.328 311 A HN 0.196 nan 8.150 nan 0.000 0.424 312 W N 0.558 121.981 121.300 0.205 0.000 2.049 312 W HA 0.246 4.906 4.660 0.001 0.000 0.356 312 W C 0.800 177.453 176.519 0.225 0.000 1.323 312 W CA 0.679 58.161 57.345 0.228 0.000 1.336 312 W CB 0.428 30.058 29.460 0.284 0.000 1.176 312 W HN 0.677 nan 8.180 nan 0.000 0.623 313 D N 1.239 121.881 120.400 0.402 0.000 2.371 313 D HA -0.067 4.573 4.640 0.000 0.000 0.256 313 D C 1.016 177.443 176.300 0.212 0.000 1.193 313 D CA 0.010 54.149 54.000 0.232 0.000 0.881 313 D CB 1.655 42.544 40.800 0.147 0.000 1.143 313 D HN 0.290 nan 8.370 nan 0.000 0.473 314 V N 5.490 125.370 119.914 -0.055 0.000 2.332 314 V HA -0.246 3.874 4.120 0.000 0.000 0.248 314 V C 2.337 178.287 176.094 -0.240 0.000 1.055 314 V CA 1.756 63.797 62.300 -0.432 0.000 1.038 314 V CB -0.251 30.997 31.823 -0.959 0.000 0.651 314 V HN 0.585 nan 8.190 nan 0.000 0.450 315 K N -0.956 119.377 120.400 -0.111 0.000 2.026 315 K HA -0.159 4.161 4.320 0.000 0.000 0.208 315 K C 2.151 178.772 176.600 0.035 0.000 1.048 315 K CA 1.981 58.237 56.287 -0.051 0.000 0.929 315 K CB -0.288 32.208 32.500 -0.007 0.000 0.713 315 K HN 0.452 nan 8.250 nan 0.000 0.439 316 M N 0.476 120.158 119.600 0.137 0.000 2.159 316 M HA -0.176 4.304 4.480 0.000 0.000 0.263 316 M C 2.273 178.714 176.300 0.234 0.000 1.063 316 M CA 1.135 56.603 55.300 0.280 0.000 1.110 316 M CB -0.310 32.567 32.600 0.462 0.000 1.374 316 M HN 0.104 nan 8.290 nan 0.000 0.411 317 L N 0.529 121.809 121.223 0.094 0.000 2.056 317 L HA -0.144 4.196 4.340 0.000 0.000 0.207 317 L C 2.153 178.860 176.870 -0.272 0.000 1.078 317 L CA 1.550 56.139 54.840 -0.418 0.000 0.749 317 L CB -0.713 41.095 42.059 -0.419 0.000 0.901 317 L HN 0.195 nan 8.230 nan 0.000 0.433 318 L N -0.168 120.949 121.223 -0.177 0.000 2.046 318 L HA -0.203 4.138 4.340 0.000 0.000 0.208 318 L C 2.486 179.386 176.870 0.049 0.000 1.077 318 L CA 2.119 56.878 54.840 -0.135 0.000 0.747 318 L CB -0.812 41.071 42.059 -0.294 0.000 0.896 318 L HN 0.563 nan 8.230 nan 0.000 0.432 319 E N -1.238 119.018 120.200 0.094 0.000 2.072 319 E HA -0.308 4.042 4.350 0.000 0.000 0.191 319 E C 2.165 178.821 176.600 0.095 0.000 0.985 319 E CA 1.182 57.666 56.400 0.140 0.000 0.801 319 E CB -0.082 29.688 29.700 0.116 0.000 0.750 319 E HN 0.569 nan 8.360 nan 0.000 0.452 320 Q N 0.079 119.907 119.800 0.045 0.000 2.050 320 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 320 Q C 1.853 177.900 176.000 0.077 0.000 0.980 320 Q CA 1.945 57.775 55.803 0.045 0.000 0.840 320 Q CB -0.631 28.076 28.738 -0.050 0.000 0.898 320 Q HN 0.411 nan 8.270 nan 0.000 0.424 321 F N 0.420 120.240 119.950 -0.217 0.000 2.065 321 F HA -0.248 4.279 4.527 0.000 0.000 0.298 321 F C 2.131 177.789 175.800 -0.238 0.000 1.112 321 F CA 2.092 59.820 58.000 -0.453 0.000 1.212 321 F CB -0.832 37.807 39.000 -0.602 0.000 0.975 321 F HN 0.060 nan 8.300 nan 0.000 0.476 322 S N 0.397 115.966 115.700 -0.217 0.000 2.383 322 S HA -0.237 4.233 4.470 0.000 0.000 0.229 322 S C 1.828 176.355 174.600 -0.122 0.000 1.030 322 S CA 1.487 59.567 58.200 -0.200 0.000 1.002 322 S CB -1.024 62.204 63.200 0.047 0.000 0.829 322 S HN 0.553 nan 8.310 nan 0.000 0.467 323 F N 2.848 122.711 119.950 -0.144 0.000 2.051 323 F HA -0.156 4.371 4.527 0.000 0.000 0.296 323 F C 2.001 177.747 175.800 -0.091 0.000 1.122 323 F CA 1.741 59.683 58.000 -0.096 0.000 1.201 323 F CB -0.424 38.541 39.000 -0.060 0.000 0.978 323 F HN 0.076 nan 8.300 nan 0.000 0.472 324 D N 0.329 120.774 120.400 0.074 0.000 2.178 324 D HA -0.170 4.470 4.640 0.000 0.000 0.201 324 D C 1.988 178.241 176.300 -0.079 0.000 0.980 324 D CA 1.436 55.451 54.000 0.025 0.000 0.842 324 D CB -0.247 40.626 40.800 0.120 0.000 0.948 324 D HN 0.350 nan 8.370 nan 0.000 0.472 325 I N 0.331 120.740 120.570 -0.268 0.000 3.883 325 I HA 0.099 4.270 4.170 0.000 0.000 0.326 325 I C 1.941 177.920 176.117 -0.231 0.000 1.283 325 I CA -0.056 61.057 61.300 -0.312 0.000 1.161 325 I CB -0.025 37.531 38.000 -0.740 0.000 1.012 325 I HN -0.174 nan 8.210 nan 0.000 0.421 326 A N 0.563 123.278 122.820 -0.174 0.000 1.896 326 A HA -0.304 4.016 4.320 0.000 0.000 0.220 326 A C 2.098 179.682 177.584 -0.000 0.000 1.206 326 A CA 2.378 54.421 52.037 0.010 0.000 0.647 326 A CB -0.628 18.358 19.000 -0.023 0.000 0.828 326 A HN 0.462 nan 8.150 nan 0.000 0.455 327 E N 0.020 120.185 120.200 -0.057 0.000 2.058 327 E HA -0.160 4.190 4.350 0.000 0.000 0.194 327 E C 2.010 178.540 176.600 -0.117 0.000 0.997 327 E CA 1.581 57.941 56.400 -0.067 0.000 0.801 327 E CB -0.294 29.377 29.700 -0.049 0.000 0.746 327 E HN 0.779 nan 8.360 nan 0.000 0.450 328 E N 0.202 120.338 120.200 -0.107 0.000 2.072 328 E HA -0.067 4.283 4.350 0.000 0.000 0.190 328 E C 2.093 178.602 176.600 -0.152 0.000 0.982 328 E CA 0.849 57.189 56.400 -0.100 0.000 0.803 328 E CB -0.157 29.511 29.700 -0.053 0.000 0.755 328 E HN 0.260 nan 8.360 nan 0.000 0.453 329 A N 1.805 124.507 122.820 -0.197 0.000 1.972 329 A HA -0.191 4.129 4.320 0.000 0.000 0.219 329 A C 2.339 179.673 177.584 -0.417 0.000 1.169 329 A CA 1.803 53.704 52.037 -0.226 0.000 0.635 329 A CB -0.599 18.302 19.000 -0.165 0.000 0.810 329 A HN 0.321 nan 8.150 nan 0.000 0.446 330 S N -0.165 115.113 115.700 -0.704 0.000 2.442 330 S HA -0.124 4.346 4.470 0.000 0.000 0.236 330 S C 1.439 175.794 174.600 -0.410 0.000 1.007 330 S CA 1.470 59.105 58.200 -0.943 0.000 0.965 330 S CB -0.282 62.384 63.200 -0.890 0.000 0.773 330 S HN 0.646 nan 8.310 nan 0.000 0.504 331 K N 0.977 121.224 120.400 -0.256 0.000 2.374 331 K HA 0.289 4.609 4.320 0.000 0.000 0.196 331 K C 0.108 176.649 176.600 -0.098 0.000 1.023 331 K CA 0.123 56.325 56.287 -0.142 0.000 1.103 331 K CB 0.947 33.386 32.500 -0.102 0.000 0.848 331 K HN 0.496 nan 8.250 nan 0.000 0.528 332 V N -3.639 116.212 119.914 -0.106 0.000 3.001 332 V HA 0.225 4.345 4.120 0.000 0.000 0.314 332 V C 1.232 177.303 176.094 -0.039 0.000 1.099 332 V CA -1.358 60.909 62.300 -0.055 0.000 0.989 332 V CB 1.273 33.076 31.823 -0.032 0.000 1.040 332 V HN 0.161 nan 8.190 nan 0.000 0.434 333 c N 2.819 121.409 118.600 -0.016 0.000 2.413 333 c HA 0.179 4.750 4.570 0.000 0.000 0.277 333 c C 0.725 174.821 174.090 0.010 0.000 1.228 333 c CA 1.122 57.452 56.329 0.002 0.000 1.731 333 c CB -1.312 41.181 42.510 -0.028 0.000 2.042 333 c HN 0.730 nan 8.230 nan 0.000 0.468 334 L N -0.387 120.847 121.223 0.019 0.000 2.424 334 L HA 0.640 4.980 4.340 0.000 0.000 0.258 334 L C -0.571 176.354 176.870 0.091 0.000 0.995 334 L CA -0.345 54.535 54.840 0.067 0.000 0.821 334 L CB 1.828 43.944 42.059 0.095 0.000 1.383 334 L HN 0.187 nan 8.230 nan 0.000 0.410 335 A N 0.529 123.428 122.820 0.131 0.000 2.331 335 A HA 0.730 5.051 4.320 0.000 0.000 0.320 335 A C -1.593 176.173 177.584 0.303 0.000 1.138 335 A CA -0.302 51.846 52.037 0.185 0.000 0.790 335 A CB 0.909 19.959 19.000 0.084 0.000 1.206 335 A HN 0.792 nan 8.150 nan 0.000 0.470 336 H N 1.231 120.407 119.070 0.176 0.000 2.689 336 H HA 0.563 5.119 4.556 0.000 0.000 0.346 336 H C -1.300 173.896 175.328 -0.220 0.000 1.037 336 H CA -0.490 55.537 56.048 -0.035 0.000 1.234 336 H CB 1.425 31.129 29.762 -0.096 0.000 1.572 336 H HN 0.645 nan 8.280 nan 0.000 0.524 337 L N 5.523 126.161 121.223 -0.974 0.000 2.275 337 L HA 0.424 4.764 4.340 0.000 0.000 0.288 337 L C -1.627 174.762 176.870 -0.802 0.000 1.046 337 L CA 0.004 54.226 54.840 -1.031 0.000 0.805 337 L CB -0.114 40.919 42.059 -1.710 0.000 1.193 337 L HN 0.518 nan 8.230 nan 0.000 0.426 338 F N 3.982 123.727 119.950 -0.341 0.000 2.411 338 F HA 0.611 5.138 4.527 0.000 0.000 0.352 338 F C 0.660 176.339 175.800 -0.200 0.000 1.123 338 F CA -0.192 57.594 58.000 -0.358 0.000 1.044 338 F CB 1.900 40.404 39.000 -0.826 0.000 1.135 338 F HN 0.558 nan 8.300 nan 0.000 0.461 339 T N 2.170 116.831 114.554 0.179 0.000 2.831 339 T HA 0.469 4.819 4.350 0.000 0.000 0.287 339 T C -2.035 172.911 174.700 0.410 0.000 1.070 339 T CA -0.479 61.784 62.100 0.272 0.000 1.010 339 T CB 1.111 70.031 68.868 0.086 0.000 1.264 339 T HN 0.425 nan 8.240 nan 0.000 0.532 340 Y N 1.758 122.123 120.300 0.108 0.000 2.628 340 Y HA 0.535 5.085 4.550 0.000 0.000 0.354 340 Y C -0.710 175.101 175.900 -0.149 0.000 1.061 340 Y CA -0.351 57.751 58.100 0.002 0.000 1.251 340 Y CB 0.517 38.999 38.460 0.038 0.000 1.098 340 Y HN 0.577 nan 8.280 nan 0.000 0.626 341 Q N 2.424 121.926 119.800 -0.496 0.000 2.345 341 Q HA 0.215 4.555 4.340 0.000 0.000 0.275 341 Q C -1.717 173.806 176.000 -0.795 0.000 1.063 341 Q CA -1.052 54.397 55.803 -0.591 0.000 0.819 341 Q CB 2.334 30.689 28.738 -0.637 0.000 1.356 341 Q HN 0.365 nan 8.270 nan 0.000 0.418 342 D N 2.268 122.337 120.400 -0.552 0.000 2.494 342 D HA 0.198 4.838 4.640 0.000 0.000 0.217 342 D C -0.915 175.195 176.300 -0.317 0.000 1.153 342 D CA -0.215 53.521 54.000 -0.440 0.000 0.954 342 D CB -0.087 40.527 40.800 -0.309 0.000 1.034 342 D HN 0.184 nan 8.370 nan 0.000 0.518 343 F N 1.371 121.239 119.950 -0.137 0.000 2.506 343 F HA 0.102 4.629 4.527 0.000 0.000 0.351 343 F C 1.546 177.266 175.800 -0.132 0.000 1.136 343 F CA -0.300 57.644 58.000 -0.094 0.000 1.298 343 F CB 0.254 39.211 39.000 -0.072 0.000 1.145 343 F HN 0.147 nan 8.300 nan 0.000 0.593 344 D N 2.252 122.728 120.400 0.128 0.000 2.419 344 D HA 0.069 4.709 4.640 0.000 0.000 0.236 344 D C 0.821 177.127 176.300 0.009 0.000 1.165 344 D CA 0.557 54.578 54.000 0.034 0.000 0.882 344 D CB 0.297 41.124 40.800 0.046 0.000 1.201 344 D HN 0.562 nan 8.370 nan 0.000 0.443 345 M N 0.267 119.867 119.600 -0.001 0.000 2.751 345 M HA -0.253 4.227 4.480 0.000 0.000 0.199 345 M C 0.977 177.289 176.300 0.020 0.000 0.550 345 M CA 0.768 56.089 55.300 0.036 0.000 0.640 345 M CB -2.135 30.490 32.600 0.042 0.000 2.351 345 M HN 0.730 nan 8.290 nan 0.000 0.613 346 G N -0.676 108.035 108.800 -0.149 0.000 2.155 346 G HA2 -0.263 3.697 3.960 0.000 0.000 0.257 346 G HA3 -0.263 3.697 3.960 0.000 0.000 0.257 346 G C 0.076 174.948 174.900 -0.046 0.000 0.983 346 G CA 0.611 45.596 45.100 -0.191 0.000 0.676 346 G HN 0.545 nan 8.290 nan 0.000 0.528 347 T N 0.199 114.753 114.554 0.001 0.000 2.916 347 T HA 0.433 4.783 4.350 0.000 0.000 0.303 347 T C 1.653 176.440 174.700 0.146 0.000 1.025 347 T CA 0.607 62.734 62.100 0.045 0.000 1.142 347 T CB 1.105 69.971 68.868 -0.003 0.000 0.947 347 T HN 0.227 nan 8.240 nan 0.000 0.544 348 L N 2.148 123.445 121.223 0.123 0.000 2.609 348 L HA 0.465 4.805 4.340 0.000 0.000 0.230 348 L C 1.287 178.282 176.870 0.208 0.000 1.064 348 L CA 0.124 55.071 54.840 0.178 0.000 0.873 348 L CB 0.244 42.361 42.059 0.098 0.000 1.139 348 L HN 0.759 nan 8.230 nan 0.000 0.490 349 G N -0.754 108.100 108.800 0.091 0.000 2.682 349 G HA2 0.658 4.618 3.960 0.000 0.000 0.290 349 G HA3 0.658 4.618 3.960 0.000 0.000 0.290 349 G C -2.339 172.525 174.900 -0.061 0.000 1.425 349 G CA -0.335 44.785 45.100 0.034 0.000 0.807 349 G HN -0.189 nan 8.290 nan 0.000 0.482 350 L N -0.628 120.525 121.223 -0.118 0.000 2.556 350 L HA 0.874 5.215 4.340 0.000 0.000 0.257 350 L C -0.593 176.141 176.870 -0.226 0.000 0.955 350 L CA -0.001 54.730 54.840 -0.183 0.000 0.850 350 L CB 2.036 43.905 42.059 -0.317 0.000 1.398 350 L HN 1.612 nan 8.230 nan 0.000 0.412 351 A N 1.801 124.464 122.820 -0.261 0.000 2.610 351 A HA 0.781 5.101 4.320 0.000 0.000 0.291 351 A C -2.199 175.176 177.584 -0.348 0.000 1.086 351 A CA -0.462 51.411 52.037 -0.273 0.000 0.677 351 A CB 1.035 20.062 19.000 0.046 0.000 1.278 351 A HN 0.475 nan 8.150 nan 0.000 0.414 352 Y N -0.077 120.209 120.300 -0.024 0.000 2.387 352 Y HA 0.615 5.165 4.550 0.000 0.000 0.330 352 Y C 1.432 177.325 175.900 -0.012 0.000 1.133 352 Y CA 0.576 58.639 58.100 -0.061 0.000 1.152 352 Y CB 1.937 40.348 38.460 -0.082 0.000 1.215 352 Y HN 1.509 nan 8.280 nan 0.000 0.466 353 G N 0.035 108.918 108.800 0.139 0.000 2.797 353 G HA2 -0.044 3.916 3.960 0.000 0.000 0.195 353 G HA3 -0.044 3.916 3.960 0.000 0.000 0.195 353 G C 0.314 175.263 174.900 0.081 0.000 1.026 353 G CA -0.269 44.893 45.100 0.104 0.000 0.759 353 G HN 1.131 nan 8.290 nan 0.000 0.475 358 A N 0.585 123.413 122.820 0.012 0.000 2.483 358 A HA 0.451 4.771 4.320 0.000 0.000 0.238 358 A C 0.510 178.103 177.584 0.015 0.000 1.070 358 A CA 0.880 52.931 52.037 0.024 0.000 0.770 358 A CB -0.468 18.549 19.000 0.027 0.000 1.008 358 A HN 1.998 nan 8.150 nan 0.000 0.497 359 N N -0.451 118.259 118.700 0.017 0.000 2.740 359 N HA -0.185 4.555 4.740 0.000 0.000 0.248 359 N C 0.167 175.679 175.510 0.004 0.000 1.062 359 N CA 1.040 54.091 53.050 0.003 0.000 0.704 359 N CB -1.748 36.729 38.487 -0.016 0.000 0.968 359 N HN 1.017 nan 8.380 nan 0.000 0.547 360 S N -2.243 113.464 115.700 0.011 0.000 2.694 360 S HA 0.650 5.120 4.470 0.000 0.000 0.278 360 S C 0.818 175.426 174.600 0.014 0.000 1.152 360 S CA -0.284 57.920 58.200 0.006 0.000 1.010 360 S CB 0.287 63.484 63.200 -0.005 0.000 1.104 360 S HN 0.545 nan 8.310 nan 0.000 0.547 361 H N -0.952 118.121 119.070 0.005 0.000 3.064 361 H HA 0.486 5.042 4.556 0.000 0.000 0.329 361 H C 1.431 176.719 175.328 -0.067 0.000 1.020 361 H CA 0.177 56.233 56.048 0.014 0.000 1.402 361 H CB -0.852 28.879 29.762 -0.052 0.000 1.379 361 H HN 2.092 nan 8.280 nan 0.000 0.594 362 G N 0.143 108.946 108.800 0.005 0.000 2.582 362 G HA2 0.507 4.467 3.960 0.000 0.000 0.222 362 G HA3 0.507 4.467 3.960 0.000 0.000 0.222 362 G C 0.979 175.932 174.900 0.087 0.000 1.311 362 G CA 0.921 46.024 45.100 0.005 0.000 0.915 362 G HN 3.134 nan 8.290 nan 0.000 0.528 363 G N -2.368 106.511 108.800 0.131 0.000 2.584 363 G HA2 0.319 4.279 3.960 0.000 0.000 0.229 363 G HA3 0.319 4.279 3.960 0.000 0.000 0.229 363 G C 1.061 176.001 174.900 0.067 0.000 1.320 363 G CA 1.736 46.902 45.100 0.110 0.000 0.891 363 G HN 2.615 nan 8.290 nan 0.000 0.573 364 V N -2.211 117.695 119.914 -0.015 0.000 2.752 364 V HA 0.342 4.462 4.120 0.000 0.000 0.306 364 V C 1.214 177.309 176.094 0.002 0.000 1.099 364 V CA 0.127 62.395 62.300 -0.053 0.000 1.240 364 V CB -0.728 30.984 31.823 -0.186 0.000 0.887 364 V HN 2.530 nan 8.190 nan 0.000 0.499 365 c N 4.291 122.911 118.600 0.034 0.000 0.177 365 c HA -0.039 4.531 4.570 0.000 0.000 0.020 365 c C -1.800 172.330 174.090 0.066 0.000 0.172 365 c CA -0.452 55.900 56.329 0.038 0.000 0.519 365 c CB -1.695 40.821 42.510 0.010 0.000 3.210 365 c HN 1.150 nan 8.230 nan 0.000 1.117 366 P HA 0.384 nan 4.420 nan 0.000 0.276 366 P C -0.818 176.599 177.300 0.195 0.000 1.253 366 P CA 0.456 63.624 63.100 0.113 0.000 0.766 366 P CB 0.813 32.432 31.700 -0.135 0.000 0.845 367 K N 2.834 123.415 120.400 0.302 0.000 2.545 367 K HA 0.560 4.880 4.320 0.000 0.000 0.252 367 K C -0.627 175.964 176.600 -0.014 0.000 0.948 367 K CA -0.783 55.563 56.287 0.097 0.000 0.827 367 K CB 1.625 34.104 32.500 -0.035 0.000 1.128 367 K HN 0.463 nan 8.250 nan 0.000 0.429 368 A N 3.704 126.455 122.820 -0.115 0.000 2.511 368 A HA 0.224 4.544 4.320 0.000 0.000 0.242 368 A C -1.243 176.046 177.584 -0.491 0.000 1.069 368 A CA 0.429 52.207 52.037 -0.433 0.000 0.763 368 A CB -0.145 18.703 19.000 -0.255 0.000 1.001 368 A HN 0.652 nan 8.150 nan 0.000 0.498 369 Y N 0.851 120.959 120.300 -0.320 0.000 2.326 369 Y HA 0.323 4.873 4.550 0.000 0.000 0.329 369 Y C -0.360 175.448 175.900 -0.154 0.000 0.973 369 Y CA -0.404 57.586 58.100 -0.183 0.000 1.162 369 Y CB 1.293 39.634 38.460 -0.199 0.000 1.147 369 Y HN 0.686 nan 8.280 nan 0.000 0.456 370 Y N 2.657 122.929 120.300 -0.047 0.000 2.465 370 Y HA 0.200 4.750 4.550 0.000 0.000 0.331 370 Y C 0.481 176.378 175.900 -0.006 0.000 1.102 370 Y CA 0.201 58.274 58.100 -0.044 0.000 1.358 370 Y CB 0.820 39.253 38.460 -0.045 0.000 1.213 370 Y HN 0.520 nan 8.280 nan 0.000 0.525 371 S N 8.645 123.954 115.700 -0.652 0.000 2.415 371 S HA 0.308 4.778 4.470 0.000 0.000 0.313 371 S C -1.752 172.508 174.600 -0.568 0.000 1.067 371 S CA -1.704 56.250 58.200 -0.410 0.000 1.099 371 S CB 0.657 63.738 63.200 -0.199 0.000 0.991 371 S HN 0.627 nan 8.310 nan 0.000 0.491 372 P HA -0.119 nan 4.420 nan 0.000 0.215 372 P C 1.549 178.832 177.300 -0.028 0.000 1.153 372 P CA 0.575 63.676 63.100 0.002 0.000 0.853 372 P CB 0.089 31.854 31.700 0.108 0.000 0.788 373 V N -0.145 119.739 119.914 -0.049 0.000 2.515 373 V HA -0.078 4.042 4.120 0.000 0.000 0.250 373 V C 2.136 178.203 176.094 -0.045 0.000 1.058 373 V CA 2.520 64.797 62.300 -0.040 0.000 1.064 373 V CB -1.432 30.362 31.823 -0.049 0.000 0.675 373 V HN 0.158 nan 8.190 nan 0.000 0.461 374 G N -1.381 107.388 108.800 -0.052 0.000 2.572 374 G HA2 -0.090 3.870 3.960 0.000 0.000 0.216 374 G HA3 -0.090 3.870 3.960 0.000 0.000 0.216 374 G C 0.909 175.875 174.900 0.110 0.000 1.133 374 G CA 0.410 45.583 45.100 0.122 0.000 0.791 374 G HN 0.462 nan 8.290 nan 0.000 0.538 375 K N -0.615 119.743 120.400 -0.070 0.000 3.088 375 K HA -0.200 4.120 4.320 0.000 0.000 0.273 375 K C 0.257 176.859 176.600 0.003 0.000 1.111 375 K CA 1.699 57.991 56.287 0.008 0.000 0.803 375 K CB -1.815 30.745 32.500 0.101 0.000 1.226 375 K HN 0.805 nan 8.250 nan 0.000 0.485 376 K N -1.487 118.765 120.400 -0.247 0.000 2.615 376 K HA 0.356 4.676 4.320 0.000 0.000 0.291 376 K C -1.014 175.428 176.600 -0.262 0.000 1.017 376 K CA -1.040 55.181 56.287 -0.111 0.000 0.882 376 K CB 0.894 33.343 32.500 -0.086 0.000 1.522 376 K HN -0.196 nan 8.250 nan 0.000 0.412 377 N N 1.035 119.683 118.700 -0.087 0.000 2.520 377 N HA 0.282 5.022 4.740 0.000 0.000 0.273 377 N C -0.345 174.973 175.510 -0.320 0.000 1.155 377 N CA -0.163 52.780 53.050 -0.177 0.000 0.967 377 N CB 0.436 38.834 38.487 -0.148 0.000 1.092 377 N HN 0.556 nan 8.380 nan 0.000 0.457 378 I N -0.827 119.501 120.570 -0.404 0.000 3.067 378 I HA 0.598 4.768 4.170 0.000 0.000 0.312 378 I C -1.183 174.552 176.117 -0.636 0.000 1.073 378 I CA -0.944 60.138 61.300 -0.364 0.000 1.016 378 I CB 0.953 38.869 38.000 -0.140 0.000 1.227 378 I HN 0.234 nan 8.210 nan 0.000 0.456 379 Y N 2.081 122.375 120.300 -0.009 0.000 2.446 379 Y HA 0.646 5.196 4.550 0.000 0.000 0.345 379 Y C 0.077 175.968 175.900 -0.015 0.000 0.984 379 Y CA -0.822 57.305 58.100 0.044 0.000 1.058 379 Y CB 2.007 40.472 38.460 0.008 0.000 1.220 379 Y HN 0.426 nan 8.280 nan 0.000 0.455 380 L N 2.814 124.086 121.223 0.083 0.000 2.928 380 L HA 0.193 4.534 4.340 0.000 0.000 0.246 380 L C 0.319 177.292 176.870 0.172 0.000 1.239 380 L CA -0.145 54.638 54.840 -0.094 0.000 1.035 380 L CB -0.235 41.449 42.059 -0.626 0.000 1.360 380 L HN 0.619 nan 8.230 nan 0.000 0.529 381 N N -0.072 118.749 118.700 0.202 0.000 3.052 381 N HA 0.037 4.777 4.740 0.000 0.000 0.302 381 N C -0.209 175.409 175.510 0.179 0.000 1.332 381 N CA -0.158 52.996 53.050 0.173 0.000 1.129 381 N CB 0.092 38.655 38.487 0.127 0.000 1.436 381 N HN 0.199 nan 8.380 nan 0.000 0.536 382 S N -2.071 113.775 115.700 0.242 0.000 2.667 382 S HA 0.966 5.436 4.470 0.000 0.000 0.292 382 S C -0.088 174.556 174.600 0.074 0.000 1.126 382 S CA -0.658 57.661 58.200 0.199 0.000 0.881 382 S CB 2.208 65.543 63.200 0.225 0.000 1.132 382 S HN 0.465 nan 8.310 nan 0.000 0.492 383 G N -0.300 108.485 108.800 -0.025 0.000 2.576 383 G HA2 0.621 4.581 3.960 0.000 0.000 0.290 383 G HA3 0.621 4.581 3.960 0.000 0.000 0.290 383 G C -1.827 172.610 174.900 -0.772 0.000 1.442 383 G CA -0.548 44.416 45.100 -0.227 0.000 0.792 383 G HN 1.470 nan 8.290 nan 0.000 0.491 384 L N -2.377 118.400 121.223 -0.744 0.000 2.415 384 L HA 0.998 5.338 4.340 0.000 0.000 0.256 384 L C -0.563 176.034 176.870 -0.455 0.000 1.010 384 L CA -0.815 53.481 54.840 -0.907 0.000 0.826 384 L CB 1.963 43.657 42.059 -0.608 0.000 1.405 384 L HN 0.476 nan 8.230 nan 0.000 0.410 385 T N 0.754 115.088 114.554 -0.367 0.000 2.921 385 T HA 0.604 4.954 4.350 0.000 0.000 0.297 385 T C -0.958 173.783 174.700 0.069 0.000 1.013 385 T CA -0.502 61.582 62.100 -0.026 0.000 0.990 385 T CB 1.556 70.440 68.868 0.026 0.000 1.023 385 T HN 0.824 nan 8.240 nan 0.000 0.447 386 S N 1.273 117.081 115.700 0.180 0.000 2.472 386 S HA 0.512 4.982 4.470 0.000 0.000 0.303 386 S C 1.007 175.698 174.600 0.151 0.000 1.099 386 S CA -0.558 57.722 58.200 0.134 0.000 1.077 386 S CB 0.837 64.003 63.200 -0.057 0.000 1.031 386 S HN 0.832 nan 8.310 nan 0.000 0.487 387 T N 1.150 115.831 114.554 0.211 0.000 3.223 387 T HA 0.348 4.698 4.350 0.000 0.000 0.259 387 T C 0.135 174.829 174.700 -0.011 0.000 1.015 387 T CA -0.326 61.904 62.100 0.217 0.000 0.908 387 T CB -0.315 68.788 68.868 0.392 0.000 1.054 387 T HN 0.493 nan 8.240 nan 0.000 0.567 388 K N 1.113 121.302 120.400 -0.351 0.000 2.345 388 K HA 0.576 4.897 4.320 0.000 0.000 0.255 388 K C -1.679 174.706 176.600 -0.358 0.000 0.934 388 K CA -0.746 55.176 56.287 -0.607 0.000 0.801 388 K CB 1.133 32.807 32.500 -1.376 0.000 1.137 388 K HN 0.114 nan 8.250 nan 0.000 0.424 389 N N 2.456 121.017 118.700 -0.231 0.000 2.406 389 N HA 0.216 4.956 4.740 0.000 0.000 0.283 389 N C -1.715 173.753 175.510 -0.071 0.000 1.074 389 N CA -0.266 52.660 53.050 -0.206 0.000 0.916 389 N CB 0.539 38.969 38.487 -0.096 0.000 1.639 389 N HN 0.615 nan 8.380 nan 0.000 0.485 390 Y N 1.699 121.955 120.300 -0.073 0.000 3.168 390 Y HA -0.191 4.359 4.550 0.000 0.000 0.207 390 Y C 1.532 177.395 175.900 -0.061 0.000 1.280 390 Y CA 1.484 59.553 58.100 -0.052 0.000 1.235 390 Y CB -1.707 36.737 38.460 -0.027 0.000 1.370 390 Y HN 0.933 nan 8.280 nan 0.000 0.537 391 G N -2.323 106.468 108.800 -0.014 0.000 2.189 391 G HA2 -0.059 3.902 3.960 0.000 0.000 0.267 391 G HA3 -0.059 3.902 3.960 0.000 0.000 0.267 391 G C 0.236 175.117 174.900 -0.031 0.000 0.975 391 G CA 0.865 45.941 45.100 -0.040 0.000 0.644 391 G HN 1.177 nan 8.290 nan 0.000 0.537 392 K N -0.448 119.941 120.400 -0.019 0.000 2.400 392 K HA 0.877 5.197 4.320 0.000 0.000 0.246 392 K C 0.155 176.767 176.600 0.020 0.000 0.995 392 K CA 0.215 56.515 56.287 0.022 0.000 0.840 392 K CB 0.825 33.353 32.500 0.047 0.000 1.293 392 K HN 0.646 nan 8.250 nan 0.000 0.445 393 T N 2.530 117.151 114.554 0.111 0.000 2.870 393 T HA 0.352 4.702 4.350 0.000 0.000 0.300 393 T C 0.971 175.736 174.700 0.107 0.000 0.989 393 T CA -0.035 62.168 62.100 0.172 0.000 1.139 393 T CB -0.635 68.352 68.868 0.198 0.000 0.920 393 T HN 0.609 nan 8.240 nan 0.000 0.537 394 I N 1.217 121.850 120.570 0.105 0.000 3.004 394 I HA 0.386 4.556 4.170 0.000 0.000 0.287 394 I C 0.156 176.346 176.117 0.122 0.000 1.144 394 I CA -0.934 60.428 61.300 0.104 0.000 1.353 394 I CB 0.326 38.388 38.000 0.105 0.000 1.417 394 I HN 0.433 nan 8.210 nan 0.000 0.602 395 L N 3.246 124.530 121.223 0.102 0.000 2.461 395 L HA 0.073 4.413 4.340 0.000 0.000 0.272 395 L C 1.658 178.607 176.870 0.133 0.000 1.197 395 L CA -0.027 54.873 54.840 0.099 0.000 0.836 395 L CB 0.697 42.796 42.059 0.066 0.000 1.105 395 L HN 0.785 nan 8.230 nan 0.000 0.477 396 T N 0.443 115.082 114.554 0.142 0.000 2.759 396 T HA -0.183 4.167 4.350 0.000 0.000 0.269 396 T C 1.734 176.495 174.700 0.102 0.000 1.042 396 T CA 1.784 63.978 62.100 0.157 0.000 1.140 396 T CB -0.149 68.785 68.868 0.110 0.000 0.864 396 T HN 0.673 nan 8.240 nan 0.000 0.455 397 K N 1.414 121.854 120.400 0.067 0.000 2.147 397 K HA -0.162 4.158 4.320 0.000 0.000 0.205 397 K C 2.125 178.763 176.600 0.064 0.000 1.049 397 K CA 1.762 58.077 56.287 0.046 0.000 0.936 397 K CB -0.120 32.394 32.500 0.023 0.000 0.722 397 K HN 0.266 nan 8.250 nan 0.000 0.446 398 E N 1.404 121.653 120.200 0.082 0.000 2.072 398 E HA -0.055 4.295 4.350 0.000 0.000 0.190 398 E C 2.002 178.679 176.600 0.128 0.000 0.982 398 E CA 1.415 57.870 56.400 0.091 0.000 0.803 398 E CB -0.264 29.490 29.700 0.089 0.000 0.755 398 E HN 0.387 nan 8.360 nan 0.000 0.453 399 A N 1.041 123.966 122.820 0.174 0.000 1.892 399 A HA -0.248 4.072 4.320 0.000 0.000 0.218 399 A C 1.904 179.624 177.584 0.227 0.000 1.188 399 A CA 2.104 54.291 52.037 0.250 0.000 0.631 399 A CB -0.958 18.259 19.000 0.362 0.000 0.822 399 A HN 0.334 nan 8.150 nan 0.000 0.447 400 D N 0.038 120.534 120.400 0.160 0.000 2.123 400 D HA -0.132 4.508 4.640 0.000 0.000 0.196 400 D C 1.871 178.248 176.300 0.128 0.000 0.992 400 D CA 1.194 55.271 54.000 0.128 0.000 0.833 400 D CB -0.366 40.477 40.800 0.072 0.000 0.954 400 D HN 0.495 nan 8.370 nan 0.000 0.455 401 L N 0.090 121.378 121.223 0.107 0.000 2.156 401 L HA -0.072 4.268 4.340 0.000 0.000 0.208 401 L C 2.423 179.376 176.870 0.139 0.000 1.095 401 L CA 0.267 55.163 54.840 0.094 0.000 0.770 401 L CB -0.211 41.883 42.059 0.058 0.000 0.914 401 L HN -0.060 nan 8.230 nan 0.000 0.439 402 V N -0.318 119.686 119.914 0.149 0.000 2.261 402 V HA -0.276 3.844 4.120 0.000 0.000 0.246 402 V C 2.576 178.799 176.094 0.216 0.000 1.047 402 V CA 2.437 64.838 62.300 0.169 0.000 1.015 402 V CB -0.832 31.090 31.823 0.164 0.000 0.642 402 V HN 0.456 nan 8.190 nan 0.000 0.446 403 T N -0.430 114.241 114.554 0.194 0.000 2.720 403 T HA -0.206 4.144 4.350 0.000 0.000 0.268 403 T C 1.944 176.731 174.700 0.144 0.000 1.037 403 T CA 2.081 64.248 62.100 0.111 0.000 1.144 403 T CB -0.443 68.499 68.868 0.124 0.000 0.864 403 T HN 0.554 nan 8.240 nan 0.000 0.444 404 T N 0.573 115.250 114.554 0.204 0.000 2.708 404 T HA -0.152 4.198 4.350 0.000 0.000 0.266 404 T C 1.770 176.653 174.700 0.304 0.000 1.037 404 T CA 1.728 64.001 62.100 0.289 0.000 1.146 404 T CB -0.447 68.507 68.868 0.144 0.000 0.865 404 T HN 0.597 nan 8.240 nan 0.000 0.435 405 H N 1.111 120.264 119.070 0.138 0.000 2.321 405 H HA -0.067 4.489 4.556 0.000 0.000 0.300 405 H C 2.316 177.750 175.328 0.176 0.000 1.087 405 H CA 1.648 57.769 56.048 0.122 0.000 1.319 405 H CB 0.098 29.925 29.762 0.108 0.000 1.379 405 H HN 0.142 nan 8.280 nan 0.000 0.501 406 E N 0.585 121.005 120.200 0.367 0.000 2.051 406 E HA -0.133 4.218 4.350 0.000 0.000 0.192 406 E C 2.581 179.366 176.600 0.309 0.000 0.991 406 E CA 0.915 57.533 56.400 0.364 0.000 0.799 406 E CB -0.420 29.500 29.700 0.368 0.000 0.748 406 E HN 0.543 nan 8.360 nan 0.000 0.449 407 L N 0.308 121.690 121.223 0.265 0.000 2.131 407 L HA -0.083 4.257 4.340 0.000 0.000 0.210 407 L C 2.411 179.544 176.870 0.438 0.000 1.092 407 L CA 1.107 56.129 54.840 0.302 0.000 0.759 407 L CB -0.757 41.373 42.059 0.117 0.000 0.903 407 L HN 0.191 nan 8.230 nan 0.000 0.435 408 G N -1.058 107.985 108.800 0.406 0.000 2.421 408 G HA2 -0.264 3.696 3.960 0.000 0.000 0.216 408 G HA3 -0.264 3.696 3.960 0.000 0.000 0.216 408 G C 1.373 176.389 174.900 0.193 0.000 1.171 408 G CA 0.479 45.787 45.100 0.348 0.000 0.775 408 G HN 0.335 nan 8.290 nan 0.000 0.543 409 H N 0.714 119.867 119.070 0.138 0.000 2.319 409 H HA -0.055 4.501 4.556 0.000 0.000 0.299 409 H C 2.618 178.028 175.328 0.137 0.000 1.092 409 H CA 1.485 57.579 56.048 0.077 0.000 1.302 409 H CB -0.513 29.265 29.762 0.027 0.000 1.373 409 H HN 0.437 nan 8.280 nan 0.000 0.497 410 N N -0.151 118.748 118.700 0.332 0.000 2.205 410 N HA -0.146 4.594 4.740 0.000 0.000 0.186 410 N C 1.037 176.676 175.510 0.216 0.000 1.015 410 N CA 0.609 53.816 53.050 0.263 0.000 0.862 410 N CB -0.134 38.522 38.487 0.282 0.000 0.986 410 N HN 0.105 nan 8.380 nan 0.000 0.429 411 F N -0.152 119.854 119.950 0.093 0.000 2.811 411 F HA 0.198 4.725 4.527 0.000 0.000 0.301 411 F C 1.734 177.509 175.800 -0.042 0.000 1.151 411 F CA 0.362 58.376 58.000 0.023 0.000 1.412 411 F CB 0.171 39.174 39.000 0.005 0.000 1.113 411 F HN 0.061 nan 8.300 nan 0.000 0.579 412 G N -0.126 108.760 108.800 0.142 0.000 2.159 412 G HA2 -0.103 3.857 3.960 0.000 0.000 0.227 412 G HA3 -0.103 3.857 3.960 0.000 0.000 0.227 412 G C 0.307 175.250 174.900 0.071 0.000 0.986 412 G CA -0.174 44.970 45.100 0.073 0.000 0.651 412 G HN 0.607 nan 8.290 nan 0.000 0.523 413 A N 0.241 123.112 122.820 0.085 0.000 2.340 413 A HA 0.699 5.019 4.320 0.000 0.000 0.268 413 A C 0.599 178.226 177.584 0.071 0.000 1.100 413 A CA 0.484 52.556 52.037 0.059 0.000 0.803 413 A CB 0.422 19.457 19.000 0.057 0.000 1.043 413 A HN 0.943 nan 8.150 nan 0.000 0.488 414 E N 1.454 121.693 120.200 0.064 0.000 2.446 414 E HA 0.411 4.761 4.350 0.000 0.000 0.251 414 E C -0.792 175.853 176.600 0.075 0.000 1.087 414 E CA -0.786 55.647 56.400 0.056 0.000 0.937 414 E CB 0.361 30.082 29.700 0.036 0.000 1.254 414 E HN 0.780 nan 8.360 nan 0.000 0.479 415 H N -0.031 119.116 119.070 0.128 0.000 2.771 415 H HA 0.052 4.608 4.556 0.000 0.000 0.364 415 H C -0.320 175.048 175.328 0.067 0.000 1.133 415 H CA -0.556 55.546 56.048 0.090 0.000 1.423 415 H CB 0.575 30.391 29.762 0.089 0.000 1.425 415 H HN 0.381 nan 8.280 nan 0.000 0.606 416 D N 2.616 123.147 120.400 0.219 0.000 2.361 416 D HA 0.057 4.697 4.640 0.000 0.000 0.239 416 D C -2.066 174.292 176.300 0.096 0.000 1.200 416 D CA -1.225 52.879 54.000 0.174 0.000 0.915 416 D CB 0.342 41.299 40.800 0.261 0.000 1.170 416 D HN 0.351 nan 8.370 nan 0.000 0.444 417 P HA 0.062 nan 4.420 nan 0.000 0.272 417 P C -0.263 177.053 177.300 0.028 0.000 1.223 417 P CA -0.307 62.831 63.100 0.063 0.000 0.784 417 P CB 0.490 32.244 31.700 0.089 0.000 0.923 418 D N 0.504 120.882 120.400 -0.038 0.000 2.329 418 D HA 0.357 4.997 4.640 0.000 0.000 0.246 418 D C 0.843 177.242 176.300 0.165 0.000 1.111 418 D CA 0.024 54.002 54.000 -0.036 0.000 0.941 418 D CB 0.661 41.412 40.800 -0.082 0.000 1.169 418 D HN 0.581 nan 8.370 nan 0.000 0.441 419 G N 0.006 108.981 108.800 0.292 0.000 2.514 419 G HA2 -0.214 3.746 3.960 0.000 0.000 0.265 419 G HA3 -0.214 3.746 3.960 0.000 0.000 0.265 419 G C -0.859 174.126 174.900 0.142 0.000 1.150 419 G CA 0.187 45.391 45.100 0.172 0.000 0.959 419 G HN 0.780 nan 8.290 nan 0.000 0.556 420 L N 1.064 122.337 121.223 0.084 0.000 2.333 420 L HA 0.899 5.239 4.340 0.000 0.000 0.280 420 L C 0.356 177.267 176.870 0.069 0.000 1.004 420 L CA 0.859 55.733 54.840 0.057 0.000 0.820 420 L CB 1.136 43.208 42.059 0.022 0.000 1.247 420 L HN 2.180 nan 8.230 nan 0.000 0.416 421 A N 2.612 125.480 122.820 0.081 0.000 2.564 421 A HA 0.632 4.952 4.320 0.000 0.000 0.291 421 A C 0.482 178.122 177.584 0.093 0.000 1.102 421 A CA 0.117 52.204 52.037 0.083 0.000 0.660 421 A CB 0.280 19.339 19.000 0.098 0.000 1.283 421 A HN 0.756 nan 8.150 nan 0.000 0.430 422 E N -0.763 119.488 120.200 0.086 0.000 2.097 422 E HA -0.230 4.120 4.350 0.000 0.000 0.196 422 E C 1.496 178.189 176.600 0.155 0.000 1.000 422 E CA 2.250 58.707 56.400 0.095 0.000 0.804 422 E CB -1.082 28.660 29.700 0.069 0.000 0.740 422 E HN 0.923 nan 8.360 nan 0.000 0.454 423 c N -0.258 118.440 118.600 0.163 0.000 2.578 423 c HA 0.722 5.292 4.570 0.000 0.000 0.285 423 c C 1.226 175.522 174.090 0.344 0.000 1.297 423 c CA -0.027 56.442 56.329 0.233 0.000 1.690 423 c CB -1.102 41.499 42.510 0.153 0.000 1.773 423 c HN 0.727 nan 8.230 nan 0.000 0.594 424 A N 0.999 123.968 122.820 0.249 0.000 3.300 424 A HA 0.544 4.864 4.320 0.000 0.000 0.300 424 A C -2.921 174.682 177.584 0.032 0.000 1.099 424 A CA -0.647 51.502 52.037 0.186 0.000 0.846 424 A CB 0.249 19.425 19.000 0.293 0.000 1.255 424 A HN 0.173 nan 8.150 nan 0.000 0.519 425 P HA 0.151 nan 4.420 nan 0.000 0.271 425 P C 0.120 177.333 177.300 -0.145 0.000 1.244 425 P CA -0.188 62.860 63.100 -0.088 0.000 0.793 425 P CB 0.629 32.246 31.700 -0.139 0.000 0.984 426 N N -0.689 117.945 118.700 -0.110 0.000 2.347 426 N HA 0.132 4.872 4.740 0.000 0.000 0.253 426 N C 1.383 176.791 175.510 -0.169 0.000 1.274 426 N CA 0.179 53.153 53.050 -0.127 0.000 0.941 426 N CB -1.006 37.434 38.487 -0.078 0.000 1.200 426 N HN 0.405 nan 8.380 nan 0.000 0.514 427 E N -0.387 119.709 120.200 -0.174 0.000 2.077 427 E HA -0.249 4.101 4.350 0.000 0.000 0.193 427 E C 1.417 177.965 176.600 -0.087 0.000 0.989 427 E CA 1.903 58.196 56.400 -0.179 0.000 0.800 427 E CB -1.338 28.276 29.700 -0.142 0.000 0.746 427 E HN 0.845 nan 8.360 nan 0.000 0.452 428 D N -0.415 119.947 120.400 -0.063 0.000 2.182 428 D HA -0.125 4.515 4.640 0.000 0.000 0.201 428 D C 1.959 178.234 176.300 -0.041 0.000 0.986 428 D CA 1.285 55.262 54.000 -0.038 0.000 0.847 428 D CB -0.051 40.731 40.800 -0.031 0.000 0.942 428 D HN 0.515 nan 8.370 nan 0.000 0.467 429 Q N -1.569 118.194 119.800 -0.061 0.000 2.280 429 Q HA 0.285 4.625 4.340 0.000 0.000 0.202 429 Q C 0.909 176.855 176.000 -0.089 0.000 0.903 429 Q CA 0.392 56.159 55.803 -0.060 0.000 0.948 429 Q CB 0.863 29.571 28.738 -0.051 0.000 1.058 429 Q HN 0.381 nan 8.270 nan 0.000 0.493 430 G N -0.980 107.761 108.800 -0.097 0.000 2.184 430 G HA2 -0.130 3.830 3.960 0.000 0.000 0.206 430 G HA3 -0.130 3.830 3.960 0.000 0.000 0.206 430 G C 0.491 175.282 174.900 -0.181 0.000 0.995 430 G CA -0.419 44.616 45.100 -0.109 0.000 0.651 430 G HN 0.765 nan 8.290 nan 0.000 0.511 431 G N -0.056 108.582 108.800 -0.271 0.000 2.632 431 G HA2 0.135 4.095 3.960 0.000 0.000 0.224 431 G HA3 0.135 4.095 3.960 0.000 0.000 0.224 431 G C -0.099 174.523 174.900 -0.464 0.000 1.341 431 G CA 0.152 45.008 45.100 -0.407 0.000 0.880 431 G HN 0.940 nan 8.290 nan 0.000 0.566 432 K N -0.377 119.740 120.400 -0.470 0.000 2.168 432 K HA 0.501 4.821 4.320 0.000 0.000 0.258 432 K C -0.019 176.384 176.600 -0.328 0.000 1.010 432 K CA -0.228 55.803 56.287 -0.426 0.000 0.929 432 K CB 0.370 32.504 32.500 -0.610 0.000 0.998 432 K HN 0.434 nan 8.250 nan 0.000 0.479 433 Y N -0.410 119.893 120.300 0.004 0.000 2.334 433 Y HA -0.000 4.550 4.550 0.000 0.000 0.325 433 Y C 1.859 177.780 175.900 0.034 0.000 1.308 433 Y CA -0.224 57.881 58.100 0.009 0.000 1.389 433 Y CB 0.422 38.907 38.460 0.041 0.000 1.328 433 Y HN 0.317 nan 8.280 nan 0.000 0.532 434 V N 1.487 121.469 119.914 0.114 0.000 2.469 434 V HA -0.258 3.862 4.120 0.000 0.000 0.251 434 V C 1.504 177.738 176.094 0.235 0.000 1.064 434 V CA 1.817 64.138 62.300 0.034 0.000 1.066 434 V CB -0.340 31.331 31.823 -0.254 0.000 0.667 434 V HN 0.701 nan 8.190 nan 0.000 0.461 435 M N -0.921 118.818 119.600 0.231 0.000 2.568 435 M HA 0.136 4.616 4.480 0.000 0.000 0.226 435 M C 0.379 176.878 176.300 0.331 0.000 1.148 435 M CA -0.480 54.979 55.300 0.265 0.000 1.007 435 M CB -1.428 31.270 32.600 0.164 0.000 1.651 435 M HN 0.409 nan 8.290 nan 0.000 0.488 436 Y N 4.003 124.410 120.300 0.178 0.000 2.610 436 Y HA 0.033 4.583 4.550 0.000 0.000 0.332 436 Y C -1.187 174.686 175.900 -0.045 0.000 1.201 436 Y CA -0.903 57.242 58.100 0.076 0.000 1.465 436 Y CB 0.588 39.067 38.460 0.032 0.000 1.283 436 Y HN 0.097 nan 8.280 nan 0.000 0.563 437 P HA -0.124 nan 4.420 nan 0.000 0.220 437 P C -0.201 176.858 177.300 -0.402 0.000 1.148 437 P CA 1.313 63.937 63.100 -0.793 0.000 0.803 437 P CB 0.353 31.661 31.700 -0.653 0.000 0.782 438 I N 0.738 121.195 120.570 -0.188 0.000 2.315 438 I HA 0.251 4.421 4.170 0.000 0.000 0.291 438 I C 0.764 176.944 176.117 0.104 0.000 1.006 438 I CA -1.968 59.354 61.300 0.037 0.000 1.265 438 I CB 0.198 38.300 38.000 0.169 0.000 1.387 438 I HN -0.136 nan 8.210 nan 0.000 0.475 439 A N 7.260 130.082 122.820 0.004 0.000 2.563 439 A HA 0.239 4.559 4.320 0.000 0.000 0.256 439 A C 0.615 178.227 177.584 0.046 0.000 1.056 439 A CA -0.217 51.811 52.037 -0.015 0.000 0.775 439 A CB -0.451 18.536 19.000 -0.022 0.000 0.973 439 A HN 0.677 nan 8.150 nan 0.000 0.516 440 V N 2.396 122.341 119.914 0.051 0.000 2.872 440 V HA 0.260 4.380 4.120 0.000 0.000 0.307 440 V C 1.250 177.372 176.094 0.046 0.000 1.072 440 V CA 0.459 62.784 62.300 0.043 0.000 1.148 440 V CB 0.574 32.416 31.823 0.033 0.000 0.954 440 V HN 1.263 nan 8.190 nan 0.000 0.490 441 S N 1.647 117.381 115.700 0.056 0.000 2.436 441 S HA 0.253 4.724 4.470 0.000 0.000 0.228 441 S C 1.691 176.308 174.600 0.029 0.000 1.014 441 S CA 0.789 59.017 58.200 0.046 0.000 0.950 441 S CB -0.106 63.120 63.200 0.043 0.000 0.784 441 S HN 2.616 nan 8.310 nan 0.000 0.504 442 G N 1.203 110.019 108.800 0.026 0.000 2.175 442 G HA2 -0.225 3.735 3.960 0.000 0.000 0.244 442 G HA3 -0.225 3.735 3.960 0.000 0.000 0.244 442 G C 0.363 175.233 174.900 -0.049 0.000 0.982 442 G CA 0.360 45.460 45.100 -0.000 0.000 0.641 442 G HN 0.501 nan 8.290 nan 0.000 0.527 443 D N 0.366 120.702 120.400 -0.107 0.000 2.269 443 D HA 0.069 4.709 4.640 0.000 0.000 0.208 443 D C 0.974 177.007 176.300 -0.445 0.000 0.963 443 D CA 0.873 54.698 54.000 -0.292 0.000 0.864 443 D CB -0.035 40.511 40.800 -0.423 0.000 0.936 443 D HN 0.675 nan 8.370 nan 0.000 0.505 444 H N -0.765 118.263 119.070 -0.070 0.000 2.499 444 H HA 0.339 4.895 4.556 0.000 0.000 0.340 444 H C 1.449 176.721 175.328 -0.093 0.000 1.148 444 H CA 0.112 56.106 56.048 -0.090 0.000 1.215 444 H CB 1.307 30.995 29.762 -0.124 0.000 1.529 444 H HN 0.042 nan 8.280 nan 0.000 0.510 445 E N 2.390 122.599 120.200 0.014 0.000 2.097 445 E HA -0.224 4.126 4.350 0.000 0.000 0.196 445 E C 1.351 177.927 176.600 -0.040 0.000 1.000 445 E CA 1.678 58.065 56.400 -0.021 0.000 0.804 445 E CB -0.460 29.227 29.700 -0.022 0.000 0.740 445 E HN 0.544 nan 8.360 nan 0.000 0.454 446 N N 0.651 119.288 118.700 -0.105 0.000 2.459 446 N HA -0.062 4.678 4.740 0.000 0.000 0.181 446 N C 1.516 176.956 175.510 -0.116 0.000 1.046 446 N CA 0.944 53.873 53.050 -0.202 0.000 0.904 446 N CB -0.384 37.706 38.487 -0.663 0.000 0.964 446 N HN 0.653 nan 8.380 nan 0.000 0.444 447 N N 0.711 119.365 118.700 -0.077 0.000 2.192 447 N HA -0.134 4.606 4.740 0.000 0.000 0.188 447 N C 0.623 176.110 175.510 -0.037 0.000 1.013 447 N CA 0.917 53.946 53.050 -0.035 0.000 0.863 447 N CB -0.013 38.475 38.487 0.002 0.000 0.990 447 N HN 0.199 nan 8.380 nan 0.000 0.430 448 K N -0.060 120.314 120.400 -0.043 0.000 2.437 448 K HA 0.247 4.567 4.320 0.000 0.000 0.198 448 K C -0.117 176.410 176.600 -0.121 0.000 1.024 448 K CA 0.227 56.470 56.287 -0.073 0.000 1.148 448 K CB 0.463 32.939 32.500 -0.041 0.000 0.860 448 K HN 0.133 nan 8.250 nan 0.000 0.515 449 M N -0.135 119.419 119.600 -0.077 0.000 2.644 449 M HA 0.396 4.876 4.480 0.000 0.000 0.304 449 M C -0.879 175.357 176.300 -0.106 0.000 1.215 449 M CA -0.947 54.327 55.300 -0.043 0.000 0.871 449 M CB 1.557 34.263 32.600 0.177 0.000 1.740 449 M HN -0.181 nan 8.290 nan 0.000 0.464 450 F N 0.558 120.451 119.950 -0.094 0.000 2.394 450 F HA 0.338 4.865 4.527 0.000 0.000 0.340 450 F C 1.071 176.564 175.800 -0.510 0.000 1.105 450 F CA -0.293 57.604 58.000 -0.172 0.000 1.124 450 F CB 1.263 40.166 39.000 -0.161 0.000 1.145 450 F HN 0.562 nan 8.300 nan 0.000 0.505 451 S N 1.951 117.405 115.700 -0.411 0.000 2.606 451 S HA 0.046 4.516 4.470 0.000 0.000 0.257 451 S C 0.980 175.387 174.600 -0.321 0.000 1.327 451 S CA -0.705 57.012 58.200 -0.805 0.000 0.984 451 S CB 0.762 63.814 63.200 -0.247 0.000 0.941 451 S HN 0.642 nan 8.310 nan 0.000 0.576 452 Q N -0.015 119.637 119.800 -0.248 0.000 2.124 452 Q HA -0.072 4.268 4.340 0.000 0.000 0.202 452 Q C 2.491 178.477 176.000 -0.023 0.000 0.977 452 Q CA 1.417 57.160 55.803 -0.099 0.000 0.850 452 Q CB -1.260 27.441 28.738 -0.062 0.000 0.901 452 Q HN 0.839 nan 8.270 nan 0.000 0.429 453 c N 0.049 118.649 118.600 -0.000 0.000 2.432 453 c HA -0.078 4.492 4.570 0.000 0.000 0.277 453 c C 2.964 177.095 174.090 0.069 0.000 1.249 453 c CA 0.960 57.315 56.329 0.045 0.000 1.725 453 c CB -0.988 41.562 42.510 0.068 0.000 2.028 453 c HN 0.464 nan 8.230 nan 0.000 0.477 454 S N 0.367 116.124 115.700 0.096 0.000 2.368 454 S HA -0.157 4.313 4.470 0.000 0.000 0.224 454 S C 1.873 176.555 174.600 0.137 0.000 1.029 454 S CA 1.251 59.537 58.200 0.143 0.000 0.988 454 S CB -0.235 63.151 63.200 0.310 0.000 0.838 454 S HN 0.630 nan 8.310 nan 0.000 0.462 455 K N 1.004 121.498 120.400 0.158 0.000 2.032 455 K HA -0.162 4.158 4.320 0.000 0.000 0.209 455 K C 2.976 179.715 176.600 0.232 0.000 1.048 455 K CA 1.589 58.044 56.287 0.280 0.000 0.927 455 K CB -0.544 32.022 32.500 0.110 0.000 0.712 455 K HN 0.474 nan 8.250 nan 0.000 0.441 456 Q N 0.905 120.774 119.800 0.115 0.000 2.050 456 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 456 Q C 2.146 178.208 176.000 0.102 0.000 0.980 456 Q CA 2.290 58.151 55.803 0.097 0.000 0.840 456 Q CB -0.966 27.801 28.738 0.049 0.000 0.898 456 Q HN 0.332 nan 8.270 nan 0.000 0.424 457 S N 0.260 116.002 115.700 0.069 0.000 2.368 457 S HA -0.022 4.448 4.470 0.000 0.000 0.224 457 S C 2.071 176.665 174.600 -0.010 0.000 1.029 457 S CA 1.297 59.516 58.200 0.032 0.000 0.988 457 S CB -0.271 62.950 63.200 0.035 0.000 0.838 457 S HN 0.626 nan 8.310 nan 0.000 0.462 458 I N 0.057 120.605 120.570 -0.036 0.000 2.353 458 I HA -0.148 4.022 4.170 0.000 0.000 0.248 458 I C 2.247 178.215 176.117 -0.247 0.000 1.119 458 I CA 1.085 62.263 61.300 -0.204 0.000 1.417 458 I CB -0.364 37.327 38.000 -0.515 0.000 1.078 458 I HN 0.260 nan 8.210 nan 0.000 0.421 459 Y N 2.510 122.691 120.300 -0.198 0.000 2.128 459 Y HA -0.387 4.163 4.550 0.000 0.000 0.284 459 Y C 2.692 178.452 175.900 -0.232 0.000 1.154 459 Y CA 2.701 60.691 58.100 -0.183 0.000 1.149 459 Y CB -0.666 37.756 38.460 -0.062 0.000 0.976 459 Y HN 0.076 nan 8.280 nan 0.000 0.505 460 K N -0.512 119.777 120.400 -0.185 0.000 2.057 460 K HA -0.136 4.184 4.320 0.000 0.000 0.207 460 K C 2.043 178.479 176.600 -0.273 0.000 1.049 460 K CA 2.130 58.273 56.287 -0.240 0.000 0.931 460 K CB -1.704 30.738 32.500 -0.097 0.000 0.714 460 K HN 0.521 nan 8.250 nan 0.000 0.440 461 T N 0.927 115.341 114.554 -0.234 0.000 2.737 461 T HA -0.008 4.342 4.350 0.000 0.000 0.265 461 T C 2.051 176.532 174.700 -0.366 0.000 1.038 461 T CA 1.384 63.335 62.100 -0.247 0.000 1.144 461 T CB -0.291 68.463 68.868 -0.189 0.000 0.866 461 T HN 0.427 nan 8.240 nan 0.000 0.434 462 I N 1.629 121.946 120.570 -0.422 0.000 2.163 462 I HA -0.180 3.990 4.170 0.000 0.000 0.243 462 I C 3.260 179.095 176.117 -0.470 0.000 1.085 462 I CA 1.813 62.803 61.300 -0.517 0.000 1.347 462 I CB -0.776 36.928 38.000 -0.493 0.000 1.044 462 I HN 0.359 nan 8.210 nan 0.000 0.408 463 E N 0.662 120.560 120.200 -0.503 0.000 2.118 463 E HA -0.271 4.079 4.350 0.000 0.000 0.195 463 E C 2.183 178.597 176.600 -0.310 0.000 0.992 463 E CA 1.916 58.045 56.400 -0.452 0.000 0.804 463 E CB -0.805 28.515 29.700 -0.634 0.000 0.741 463 E HN 0.692 nan 8.360 nan 0.000 0.458 464 S N -1.592 113.928 115.700 -0.301 0.000 2.511 464 S HA 0.140 4.610 4.470 0.000 0.000 0.214 464 S C 1.631 176.086 174.600 -0.240 0.000 0.997 464 S CA 0.389 58.452 58.200 -0.228 0.000 0.908 464 S CB 0.433 63.524 63.200 -0.183 0.000 0.803 464 S HN 0.378 nan 8.310 nan 0.000 0.504 465 K N 0.574 120.765 120.400 -0.348 0.000 2.412 465 K HA 0.451 4.771 4.320 0.000 0.000 0.202 465 K C 1.998 178.254 176.600 -0.574 0.000 1.102 465 K CA 0.729 56.781 56.287 -0.392 0.000 1.027 465 K CB 0.193 32.463 32.500 -0.384 0.000 0.931 465 K HN 0.358 nan 8.250 nan 0.000 0.557 466 A N 1.912 124.298 122.820 -0.723 0.000 1.902 466 A HA -0.235 4.085 4.320 0.000 0.000 0.217 466 A C 2.443 179.904 177.584 -0.205 0.000 1.181 466 A CA 2.458 54.061 52.037 -0.723 0.000 0.623 466 A CB -0.765 18.005 19.000 -0.384 0.000 0.818 466 A HN 0.373 nan 8.150 nan 0.000 0.443 467 Q N -0.342 119.372 119.800 -0.142 0.000 2.167 467 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 467 Q C 1.930 177.902 176.000 -0.046 0.000 0.970 467 Q CA 1.888 57.658 55.803 -0.055 0.000 0.855 467 Q CB -0.751 27.956 28.738 -0.053 0.000 0.911 467 Q HN 0.902 nan 8.270 nan 0.000 0.438 468 E N -0.890 119.260 120.200 -0.084 0.000 2.047 468 E HA -0.104 4.247 4.350 0.000 0.000 0.191 468 E C 1.775 178.371 176.600 -0.007 0.000 0.987 468 E CA 1.846 58.214 56.400 -0.054 0.000 0.799 468 E CB -0.004 29.649 29.700 -0.079 0.000 0.752 468 E HN 0.896 nan 8.360 nan 0.000 0.449 469 c N -1.122 117.498 118.600 0.033 0.000 4.015 469 c HA 0.462 5.032 4.570 0.000 0.000 0.323 469 c C 0.110 174.357 174.090 0.261 0.000 1.724 469 c CA -0.991 55.406 56.329 0.112 0.000 1.828 469 c CB -0.892 41.671 42.510 0.087 0.000 3.083 469 c HN 0.015 nan 8.230 nan 0.000 0.640 470 F N 3.144 123.081 119.950 -0.022 0.000 2.410 470 F HA 0.602 5.129 4.527 0.000 0.000 0.334 470 F C 0.770 176.576 175.800 0.010 0.000 1.134 470 F CA 0.162 58.166 58.000 0.006 0.000 1.227 470 F CB 0.461 39.494 39.000 0.055 0.000 1.194 470 F HN 0.371 nan 8.300 nan 0.000 0.571 471 Q N -0.206 119.681 119.800 0.145 0.000 2.668 471 Q HA 0.597 4.937 4.340 0.000 0.000 0.298 471 Q C -0.432 175.591 176.000 0.039 0.000 1.071 471 Q CA -1.033 54.813 55.803 0.071 0.000 0.789 471 Q CB 1.248 30.003 28.738 0.029 0.000 1.497 471 Q HN 0.647 nan 8.270 nan 0.000 0.460 472 E N 0.782 120.992 120.200 0.017 0.000 2.349 472 E HA 0.224 4.574 4.350 0.000 0.000 0.262 472 E C -0.315 176.275 176.600 -0.016 0.000 1.088 472 E CA -0.302 56.095 56.400 -0.005 0.000 0.899 472 E CB 0.484 30.182 29.700 -0.003 0.000 1.044 472 E HN 0.364 nan 8.360 nan 0.000 0.420 473 R N 0.000 120.484 120.500 -0.026 0.000 2.786 473 R HA 0.000 4.340 4.340 0.000 0.000 0.208 473 R CA 0.000 56.085 56.100 -0.025 0.000 0.921 473 R CB 0.000 30.284 30.300 -0.027 0.000 0.687 473 R HN 0.000 nan 8.270 nan 0.000 0.535