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 1iep_1_B DATA FIRST_RESID 225 DATA SEQUENCE MDPSSPNYDK WEMERTDITM KHKLGGGQYG EVYEGVWKKY SLTVAVKTLK DATA SEQUENCE EDTMEVEEFL KEAAVMKEIK HPNLVQLLGV CTREPPFYII TEFMTYGNLL DATA SEQUENCE DYLRECNRQE VSAVVLLYMA TQISSAMEYL EKKNFIHRDL AARNCLVGEN DATA SEQUENCE HLVKVADFGL SRLMTGDTYT AHAGAKFPIK WTAPESLAYN KFSIKSDVWA DATA SEQUENCE FGVLLWEIAT YGMSPYPGID LSQVYELLEK DYRMERPEGC PEKVYELMRA DATA SEQUENCE CWQWNPSDRP SFAEIHQAFE TMFQ 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 225 M HA 0.000 nan 4.480 nan 0.000 0.227 225 M C 0.000 176.476 176.300 0.293 0.000 1.140 225 M CA 0.000 55.380 55.300 0.134 0.000 0.988 225 M CB 0.000 32.602 32.600 0.004 0.000 1.302 226 D N 4.202 124.735 120.400 0.220 0.000 2.383 226 D HA 0.288 4.928 4.640 -0.000 0.000 0.252 226 D C -1.964 174.407 176.300 0.117 0.000 1.166 226 D CA -1.133 52.954 54.000 0.146 0.000 0.879 226 D CB 1.350 42.197 40.800 0.079 0.000 1.164 226 D HN 0.213 nan 8.370 nan 0.000 0.462 227 P HA -0.144 nan 4.420 nan 0.000 0.216 227 P C 1.034 178.164 177.300 -0.284 0.000 1.150 227 P CA 1.023 63.800 63.100 -0.538 0.000 0.843 227 P CB 0.225 31.695 31.700 -0.384 0.000 0.787 228 S N -0.905 114.727 115.700 -0.114 0.000 2.383 228 S HA -0.077 4.393 4.470 -0.000 0.000 0.227 228 S C 1.139 175.737 174.600 -0.002 0.000 1.026 228 S CA 0.456 58.624 58.200 -0.054 0.000 0.981 228 S CB -0.916 62.266 63.200 -0.029 0.000 0.818 228 S HN 0.218 nan 8.310 nan 0.000 0.472 229 S N 2.243 117.969 115.700 0.044 0.000 2.593 229 S HA -0.026 4.444 4.470 -0.000 0.000 0.303 229 S C -1.703 172.952 174.600 0.092 0.000 1.267 229 S CA -0.827 57.423 58.200 0.082 0.000 1.047 229 S CB 0.539 63.818 63.200 0.133 0.000 0.777 229 S HN 0.045 nan 8.310 nan 0.000 0.498 230 P HA 0.047 nan 4.420 nan 0.000 0.222 230 P C 0.151 177.497 177.300 0.077 0.000 1.153 230 P CA 0.734 63.870 63.100 0.060 0.000 0.798 230 P CB 0.083 31.808 31.700 0.040 0.000 0.796 231 N N -1.414 117.334 118.700 0.080 0.000 2.320 231 N HA 0.028 4.768 4.740 -0.000 0.000 0.237 231 N C -0.221 175.334 175.510 0.075 0.000 1.129 231 N CA -0.357 52.730 53.050 0.063 0.000 0.854 231 N CB -0.612 37.896 38.487 0.035 0.000 1.083 231 N HN 0.210 nan 8.380 nan 0.000 0.504 232 Y N 2.039 122.345 120.300 0.010 0.000 2.717 232 Y HA 0.023 4.573 4.550 -0.000 0.000 0.330 232 Y C 0.065 175.974 175.900 0.016 0.000 1.217 232 Y CA 0.431 58.536 58.100 0.008 0.000 1.506 232 Y CB 0.426 38.887 38.460 0.000 0.000 1.268 232 Y HN 0.012 nan 8.280 nan 0.000 0.561 233 D N 5.945 125.886 120.400 -0.765 0.000 2.686 233 D HA 0.109 4.749 4.640 -0.000 0.000 0.249 233 D C 0.212 176.039 176.300 -0.788 0.000 1.260 233 D CA -0.555 53.148 54.000 -0.494 0.000 0.910 233 D CB 1.286 41.975 40.800 -0.186 0.000 1.323 233 D HN 0.790 nan 8.370 nan 0.000 0.561 234 K N 2.029 122.050 120.400 -0.632 0.000 2.209 234 K HA -0.109 4.210 4.320 -0.000 0.000 0.204 234 K C 1.123 177.479 176.600 -0.407 0.000 1.048 234 K CA 0.785 56.778 56.287 -0.490 0.000 0.940 234 K CB -0.069 32.221 32.500 -0.349 0.000 0.729 234 K HN 0.375 nan 8.250 nan 0.000 0.451 235 W N 2.365 123.570 121.300 -0.158 0.000 2.584 235 W HA 0.072 4.732 4.660 -0.000 0.000 0.264 235 W C 0.390 176.835 176.519 -0.123 0.000 1.264 235 W CA -0.399 56.879 57.345 -0.111 0.000 1.306 235 W CB 0.191 29.589 29.460 -0.104 0.000 1.110 235 W HN -0.066 nan 8.180 nan 0.000 0.606 236 E N 1.679 121.892 120.200 0.022 0.000 2.384 236 E HA 0.103 4.453 4.350 -0.000 0.000 0.266 236 E C 0.199 176.791 176.600 -0.014 0.000 1.012 236 E CA 0.460 56.848 56.400 -0.021 0.000 0.901 236 E CB 0.423 30.072 29.700 -0.086 0.000 0.967 236 E HN 0.242 nan 8.360 nan 0.000 0.435 237 M N -0.085 119.512 119.600 -0.004 0.000 2.704 237 M HA 0.458 4.937 4.480 -0.000 0.000 0.284 237 M C -0.649 175.654 176.300 0.005 0.000 1.275 237 M CA -1.011 54.295 55.300 0.010 0.000 0.811 237 M CB 1.988 34.577 32.600 -0.019 0.000 1.741 237 M HN -0.105 nan 8.290 nan 0.000 0.458 238 E N 2.010 122.232 120.200 0.036 0.000 2.180 238 E HA 0.138 4.488 4.350 -0.000 0.000 0.283 238 E C 0.465 177.074 176.600 0.014 0.000 1.061 238 E CA -0.057 56.361 56.400 0.031 0.000 0.861 238 E CB 1.128 30.870 29.700 0.071 0.000 1.056 238 E HN 0.727 nan 8.360 nan 0.000 0.407 239 R N 1.665 122.147 120.500 -0.030 0.000 2.193 239 R HA -0.082 4.258 4.340 -0.000 0.000 0.229 239 R C 1.236 177.557 176.300 0.034 0.000 1.110 239 R CA 1.352 57.434 56.100 -0.029 0.000 0.988 239 R CB -0.473 29.688 30.300 -0.232 0.000 0.871 239 R HN 0.184 nan 8.270 nan 0.000 0.458 240 T N 1.162 115.732 114.554 0.028 0.000 2.881 240 T HA -0.086 4.264 4.350 -0.000 0.000 0.270 240 T C 0.739 175.493 174.700 0.090 0.000 1.068 240 T CA 1.526 63.655 62.100 0.049 0.000 1.131 240 T CB -0.248 68.644 68.868 0.041 0.000 0.871 240 T HN 0.302 nan 8.240 nan 0.000 0.479 241 D N 0.500 120.972 120.400 0.120 0.000 2.348 241 D HA 0.120 4.760 4.640 -0.000 0.000 0.216 241 D C 0.374 176.811 176.300 0.229 0.000 0.970 241 D CA 0.481 54.611 54.000 0.217 0.000 0.889 241 D CB -0.045 40.959 40.800 0.339 0.000 0.912 241 D HN 0.425 nan 8.370 nan 0.000 0.524 242 I N 0.095 120.736 120.570 0.118 0.000 2.441 242 I HA 0.164 4.334 4.170 -0.000 0.000 0.295 242 I C -0.103 176.064 176.117 0.082 0.000 0.994 242 I CA -0.479 60.875 61.300 0.089 0.000 1.144 242 I CB 2.168 40.178 38.000 0.016 0.000 1.314 242 I HN -0.379 nan 8.210 nan 0.000 0.445 243 T N 6.676 121.267 114.554 0.061 0.000 2.781 243 T HA 0.358 4.708 4.350 -0.000 0.000 0.305 243 T C 0.130 174.818 174.700 -0.019 0.000 1.001 243 T CA -0.558 61.559 62.100 0.029 0.000 0.950 243 T CB 0.378 69.264 68.868 0.030 0.000 0.955 243 T HN 0.257 nan 8.240 nan 0.000 0.471 244 M N 4.352 123.929 119.600 -0.039 0.000 2.220 244 M HA 0.261 4.741 4.480 -0.000 0.000 0.343 244 M C 0.778 177.030 176.300 -0.080 0.000 1.470 244 M CA 0.137 55.370 55.300 -0.112 0.000 1.161 244 M CB -0.024 32.465 32.600 -0.185 0.000 1.737 244 M HN 0.536 nan 8.290 nan 0.000 0.464 245 K N 1.995 122.347 120.400 -0.080 0.000 3.736 245 K HA 0.247 4.567 4.320 -0.000 0.000 0.223 245 K C 0.092 176.721 176.600 0.048 0.000 1.121 245 K CA -0.309 55.934 56.287 -0.074 0.000 1.731 245 K CB 0.126 32.482 32.500 -0.240 0.000 2.462 245 K HN 0.672 nan 8.250 nan 0.000 0.657 246 H N 0.382 119.541 119.070 0.148 0.000 2.495 246 H HA 0.308 4.864 4.556 -0.000 0.000 0.350 246 H C -0.687 174.728 175.328 0.146 0.000 1.202 246 H CA -0.814 55.334 56.048 0.165 0.000 1.322 246 H CB 0.438 30.246 29.762 0.076 0.000 1.544 246 H HN 0.067 nan 8.280 nan 0.000 0.565 247 K N 0.650 121.150 120.400 0.166 0.000 2.380 247 K HA 0.105 4.425 4.320 -0.000 0.000 0.267 247 K C -0.507 176.169 176.600 0.127 0.000 0.990 247 K CA -0.497 55.674 56.287 -0.194 0.000 0.946 247 K CB 0.515 32.813 32.500 -0.336 0.000 0.937 247 K HN 0.292 nan 8.250 nan 0.000 0.491 248 L N 0.916 122.171 121.223 0.052 0.000 2.350 248 L HA 0.218 4.558 4.340 -0.000 0.000 0.275 248 L C 0.906 177.916 176.870 0.234 0.000 1.099 248 L CA 1.075 56.029 54.840 0.190 0.000 0.808 248 L CB 0.916 43.032 42.059 0.096 0.000 1.149 248 L HN 0.912 nan 8.230 nan 0.000 0.442 249 G N 2.956 111.895 108.800 0.233 0.000 2.323 249 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.292 249 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.292 249 G C 0.950 175.861 174.900 0.018 0.000 1.040 249 G CA 0.697 45.887 45.100 0.151 0.000 0.942 249 G HN 1.694 nan 8.290 nan 0.000 0.506 250 G N -1.329 107.481 108.800 0.017 0.000 2.180 250 G HA2 0.211 4.171 3.960 -0.000 0.000 0.263 250 G HA3 0.211 4.171 3.960 -0.000 0.000 0.263 250 G C 1.933 176.804 174.900 -0.047 0.000 0.989 250 G CA 1.032 46.117 45.100 -0.026 0.000 0.692 250 G HN 2.725 nan 8.290 nan 0.000 0.526 251 G N -1.007 107.762 108.800 -0.051 0.000 2.141 251 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.231 251 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.231 251 G C 1.017 175.847 174.900 -0.117 0.000 0.984 251 G CA 1.144 46.193 45.100 -0.085 0.000 0.660 251 G HN 1.797 nan 8.290 nan 0.000 0.525 252 Q N -0.964 118.715 119.800 -0.203 0.000 2.436 252 Q HA 0.101 4.441 4.340 -0.000 0.000 0.209 252 Q C 1.567 177.293 176.000 -0.457 0.000 0.965 252 Q CA 1.266 56.860 55.803 -0.350 0.000 0.910 252 Q CB -0.206 28.238 28.738 -0.490 0.000 0.980 252 Q HN 0.647 nan 8.270 nan 0.000 0.491 253 Y N 0.412 120.636 120.300 -0.126 0.000 2.507 253 Y HA 0.374 4.924 4.550 -0.000 0.000 0.254 253 Y C 1.345 177.184 175.900 -0.101 0.000 1.171 253 Y CA -0.049 57.960 58.100 -0.151 0.000 1.238 253 Y CB 0.957 39.250 38.460 -0.279 0.000 1.148 253 Y HN 0.329 nan 8.280 nan 0.000 0.525 254 G N 0.671 109.475 108.800 0.006 0.000 2.498 254 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.245 254 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.245 254 G C -0.098 174.774 174.900 -0.047 0.000 1.204 254 G CA -0.437 44.659 45.100 -0.006 0.000 0.933 254 G HN 0.154 nan 8.290 nan 0.000 0.574 255 E N 0.883 121.091 120.200 0.013 0.000 2.860 255 E HA 0.348 4.698 4.350 -0.000 0.000 0.318 255 E C 0.125 176.782 176.600 0.094 0.000 1.481 255 E CA 0.298 56.734 56.400 0.060 0.000 1.613 255 E CB -0.185 29.618 29.700 0.172 0.000 1.279 255 E HN 0.496 nan 8.360 nan 0.000 0.489 256 V N 2.007 121.854 119.914 -0.111 0.000 2.540 256 V HA 0.350 4.470 4.120 -0.000 0.000 0.302 256 V C -0.595 175.383 176.094 -0.194 0.000 1.035 256 V CA -0.814 61.469 62.300 -0.028 0.000 0.873 256 V CB 0.901 32.684 31.823 -0.068 0.000 0.992 256 V HN 0.188 nan 8.190 nan 0.000 0.428 257 Y N 0.984 121.249 120.300 -0.058 0.000 2.659 257 Y HA 0.540 5.090 4.550 -0.000 0.000 0.333 257 Y C 0.304 176.158 175.900 -0.078 0.000 1.064 257 Y CA -1.436 56.629 58.100 -0.059 0.000 1.141 257 Y CB 1.180 39.578 38.460 -0.104 0.000 1.316 257 Y HN 0.590 nan 8.280 nan 0.000 0.509 258 E N 0.455 120.665 120.200 0.017 0.000 2.167 258 E HA 0.509 4.859 4.350 -0.000 0.000 0.284 258 E C -0.525 175.997 176.600 -0.130 0.000 1.016 258 E CA -0.371 55.965 56.400 -0.107 0.000 0.817 258 E CB 0.625 30.095 29.700 -0.384 0.000 1.080 258 E HN 0.834 nan 8.360 nan 0.000 0.397 259 G N 2.134 110.884 108.800 -0.084 0.000 2.432 259 G HA2 0.480 4.440 3.960 -0.000 0.000 0.331 259 G HA3 0.480 4.440 3.960 -0.000 0.000 0.331 259 G C -1.092 173.785 174.900 -0.038 0.000 1.170 259 G CA -0.504 44.553 45.100 -0.072 0.000 0.943 259 G HN 0.417 nan 8.290 nan 0.000 0.483 260 V N 2.022 121.940 119.914 0.006 0.000 2.326 260 V HA 0.231 4.351 4.120 -0.000 0.000 0.281 260 V C -0.904 175.306 176.094 0.193 0.000 1.015 260 V CA -0.872 61.469 62.300 0.069 0.000 0.823 260 V CB 1.411 33.255 31.823 0.035 0.000 1.009 260 V HN 0.735 nan 8.190 nan 0.000 0.436 261 W N 6.221 127.541 121.300 0.033 0.000 2.290 261 W HA 0.336 4.996 4.660 -0.000 0.000 0.408 261 W C 1.176 177.766 176.519 0.118 0.000 0.966 261 W CA -1.371 56.024 57.345 0.084 0.000 1.579 261 W CB -0.113 29.401 29.460 0.090 0.000 1.662 261 W HN 0.693 nan 8.180 nan 0.000 0.341 262 K N 2.978 123.603 120.400 0.376 0.000 2.007 262 K HA -0.358 3.962 4.320 -0.000 0.000 0.231 262 K C 1.880 178.518 176.600 0.063 0.000 1.044 262 K CA 2.855 59.253 56.287 0.185 0.000 0.996 262 K CB -0.209 32.391 32.500 0.167 0.000 0.738 262 K HN 0.277 nan 8.250 nan 0.000 0.447 263 K N -0.512 119.902 120.400 0.022 0.000 2.207 263 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 263 K C 1.635 177.922 176.600 -0.522 0.000 1.046 263 K CA 2.041 58.170 56.287 -0.262 0.000 0.929 263 K CB -0.228 32.087 32.500 -0.308 0.000 0.720 263 K HN 0.349 nan 8.250 nan 0.000 0.463 264 Y N -0.781 119.287 120.300 -0.387 0.000 2.557 264 Y HA 0.213 4.763 4.550 -0.000 0.000 0.247 264 Y C 0.436 176.247 175.900 -0.149 0.000 1.164 264 Y CA -0.577 57.336 58.100 -0.311 0.000 1.218 264 Y CB 0.632 38.801 38.460 -0.485 0.000 1.210 264 Y HN -0.149 nan 8.280 nan 0.000 0.529 265 S N 1.107 116.834 115.700 0.046 0.000 3.521 265 S HA -0.217 4.253 4.470 -0.000 0.000 0.362 265 S C 0.007 174.651 174.600 0.075 0.000 1.044 265 S CA 0.378 58.610 58.200 0.053 0.000 1.091 265 S CB -1.424 61.783 63.200 0.012 0.000 0.908 265 S HN 0.425 nan 8.310 nan 0.000 0.473 266 L N 1.569 122.872 121.223 0.134 0.000 2.289 266 L HA 0.318 4.658 4.340 -0.000 0.000 0.285 266 L C 0.448 177.399 176.870 0.135 0.000 1.049 266 L CA -0.275 54.646 54.840 0.134 0.000 0.804 266 L CB 1.342 43.499 42.059 0.163 0.000 1.195 266 L HN 0.111 nan 8.230 nan 0.000 0.428 267 T N 4.363 118.942 114.554 0.042 0.000 2.794 267 T HA 0.394 4.744 4.350 -0.000 0.000 0.296 267 T C 0.017 174.740 174.700 0.039 0.000 0.949 267 T CA -0.319 61.743 62.100 -0.063 0.000 1.101 267 T CB 1.004 69.695 68.868 -0.296 0.000 0.905 267 T HN 0.482 nan 8.240 nan 0.000 0.516 268 V N 0.435 120.382 119.914 0.056 0.000 3.164 268 V HA 1.036 5.156 4.120 -0.000 0.000 0.313 268 V C -0.674 175.509 176.094 0.148 0.000 1.188 268 V CA -1.594 60.788 62.300 0.136 0.000 1.058 268 V CB 1.678 33.551 31.823 0.083 0.000 1.110 268 V HN 0.904 nan 8.190 nan 0.000 0.453 269 A N 0.745 123.638 122.820 0.121 0.000 2.318 269 A HA 0.839 5.159 4.320 -0.000 0.000 0.317 269 A C -0.792 176.778 177.584 -0.022 0.000 1.159 269 A CA -0.603 51.476 52.037 0.071 0.000 0.799 269 A CB 1.356 20.360 19.000 0.006 0.000 1.194 269 A HN 1.430 nan 8.150 nan 0.000 0.479 270 V N 3.189 123.077 119.914 -0.043 0.000 2.376 270 V HA 0.350 4.470 4.120 -0.000 0.000 0.287 270 V C 0.165 176.238 176.094 -0.035 0.000 1.015 270 V CA -0.704 61.520 62.300 -0.127 0.000 0.834 270 V CB 1.212 32.818 31.823 -0.362 0.000 1.001 270 V HN 0.926 nan 8.190 nan 0.000 0.428 271 K N 2.740 123.162 120.400 0.037 0.000 2.174 271 K HA 0.657 4.976 4.320 -0.000 0.000 0.275 271 K C -0.195 176.583 176.600 0.297 0.000 1.015 271 K CA -0.032 56.362 56.287 0.178 0.000 0.933 271 K CB 1.531 34.151 32.500 0.199 0.000 1.025 271 K HN 0.808 nan 8.250 nan 0.000 0.463 272 T N 2.534 117.251 114.554 0.272 0.000 2.654 272 T HA 0.550 4.900 4.350 -0.000 0.000 0.289 272 T C -1.705 172.960 174.700 -0.058 0.000 1.062 272 T CA -0.801 61.393 62.100 0.157 0.000 1.041 272 T CB 0.736 69.690 68.868 0.144 0.000 1.417 272 T HN 0.469 nan 8.240 nan 0.000 0.510 273 L N 2.147 123.246 121.223 -0.208 0.000 2.409 273 L HA 0.558 4.898 4.340 -0.000 0.000 0.272 273 L C 0.119 176.903 176.870 -0.143 0.000 0.980 273 L CA -0.993 53.700 54.840 -0.245 0.000 0.826 273 L CB 2.104 43.881 42.059 -0.469 0.000 1.268 273 L HN 0.669 nan 8.230 nan 0.000 0.407 274 K N 0.901 121.256 120.400 -0.075 0.000 2.332 274 K HA 0.027 4.346 4.320 -0.000 0.000 0.246 274 K C 0.606 177.145 176.600 -0.101 0.000 1.066 274 K CA -0.029 56.226 56.287 -0.054 0.000 0.898 274 K CB 0.667 33.157 32.500 -0.016 0.000 1.192 274 K HN 0.514 nan 8.250 nan 0.000 0.509 275 E N 0.079 120.230 120.200 -0.082 0.000 2.472 275 E HA 0.002 4.352 4.350 -0.000 0.000 0.196 275 E C -0.124 176.430 176.600 -0.076 0.000 1.033 275 E CA 0.619 56.960 56.400 -0.099 0.000 0.886 275 E CB 0.251 29.899 29.700 -0.087 0.000 0.944 275 E HN 0.422 nan 8.360 nan 0.000 0.492 276 D N 0.231 120.598 120.400 -0.055 0.000 2.323 276 D HA -0.034 4.606 4.640 -0.000 0.000 0.239 276 D C 0.066 176.339 176.300 -0.044 0.000 1.129 276 D CA 0.317 54.293 54.000 -0.041 0.000 0.865 276 D CB 0.097 40.881 40.800 -0.026 0.000 0.913 276 D HN 0.062 nan 8.370 nan 0.000 0.517 277 T N 0.283 114.797 114.554 -0.066 0.000 2.904 277 T HA 0.285 4.635 4.350 -0.000 0.000 0.290 277 T C 0.720 175.386 174.700 -0.055 0.000 1.018 277 T CA -0.185 61.874 62.100 -0.069 0.000 1.075 277 T CB 0.613 69.409 68.868 -0.120 0.000 0.986 277 T HN -0.136 nan 8.240 nan 0.000 0.523 278 M N 2.155 121.738 119.600 -0.029 0.000 2.722 278 M HA 0.423 4.903 4.480 -0.000 0.000 0.451 278 M C 0.413 176.723 176.300 0.017 0.000 1.225 278 M CA -0.251 55.042 55.300 -0.011 0.000 0.874 278 M CB 0.478 33.073 32.600 -0.007 0.000 1.736 278 M HN 0.353 nan 8.290 nan 0.000 0.584 279 E N 1.308 121.524 120.200 0.026 0.000 2.465 279 E HA 0.152 4.502 4.350 -0.000 0.000 0.195 279 E C 1.947 178.636 176.600 0.147 0.000 1.028 279 E CA 0.423 56.871 56.400 0.080 0.000 0.899 279 E CB 0.214 29.970 29.700 0.095 0.000 1.032 279 E HN 0.470 nan 8.360 nan 0.000 0.468 280 V N -0.387 119.598 119.914 0.118 0.000 2.313 280 V HA -0.295 3.825 4.120 -0.000 0.000 0.253 280 V C 1.898 178.166 176.094 0.291 0.000 1.070 280 V CA 1.729 64.173 62.300 0.240 0.000 1.057 280 V CB -0.347 31.592 31.823 0.192 0.000 0.653 280 V HN 0.052 nan 8.190 nan 0.000 0.450 281 E N 0.176 120.484 120.200 0.179 0.000 2.112 281 E HA -0.139 4.211 4.350 -0.000 0.000 0.190 281 E C 2.255 178.927 176.600 0.120 0.000 0.979 281 E CA 1.435 57.915 56.400 0.133 0.000 0.814 281 E CB -0.187 29.563 29.700 0.083 0.000 0.762 281 E HN 0.876 nan 8.360 nan 0.000 0.460 282 E N -0.360 119.917 120.200 0.127 0.000 2.204 282 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 282 E C 1.785 178.461 176.600 0.127 0.000 0.989 282 E CA 0.353 56.812 56.400 0.099 0.000 0.824 282 E CB -0.046 29.708 29.700 0.090 0.000 0.756 282 E HN 0.096 nan 8.360 nan 0.000 0.477 283 F N 0.831 120.811 119.950 0.050 0.000 2.098 283 F HA -0.070 4.457 4.527 -0.000 0.000 0.294 283 F C 1.850 177.656 175.800 0.011 0.000 1.107 283 F CA 1.166 59.201 58.000 0.058 0.000 1.234 283 F CB -0.089 38.997 39.000 0.144 0.000 1.002 283 F HN -0.029 nan 8.300 nan 0.000 0.472 284 L N 0.124 121.450 121.223 0.171 0.000 2.191 284 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 284 L C 2.292 179.120 176.870 -0.070 0.000 1.103 284 L CA 1.280 56.120 54.840 -0.001 0.000 0.769 284 L CB -0.637 41.437 42.059 0.024 0.000 0.908 284 L HN 0.096 nan 8.230 nan 0.000 0.438 285 K N 0.657 121.035 120.400 -0.037 0.000 2.103 285 K HA -0.175 4.145 4.320 -0.000 0.000 0.204 285 K C 1.945 178.485 176.600 -0.100 0.000 1.052 285 K CA 1.299 57.557 56.287 -0.049 0.000 0.945 285 K CB -0.047 32.443 32.500 -0.017 0.000 0.722 285 K HN 0.224 nan 8.250 nan 0.000 0.443 286 E N -0.419 119.690 120.200 -0.153 0.000 2.051 286 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 286 E C 1.760 178.193 176.600 -0.278 0.000 0.991 286 E CA 1.066 57.335 56.400 -0.218 0.000 0.799 286 E CB -0.165 29.363 29.700 -0.287 0.000 0.748 286 E HN 0.384 nan 8.360 nan 0.000 0.449 287 A N 1.474 124.091 122.820 -0.339 0.000 1.851 287 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 287 A C 2.447 179.866 177.584 -0.276 0.000 1.195 287 A CA 2.216 54.050 52.037 -0.339 0.000 0.622 287 A CB -1.035 17.775 19.000 -0.317 0.000 0.831 287 A HN 0.409 nan 8.150 nan 0.000 0.444 288 A N -0.709 121.996 122.820 -0.192 0.000 1.917 288 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 288 A C 2.251 179.761 177.584 -0.123 0.000 1.182 288 A CA 2.083 54.040 52.037 -0.134 0.000 0.633 288 A CB -1.082 17.875 19.000 -0.072 0.000 0.819 288 A HN 0.485 nan 8.150 nan 0.000 0.448 289 V N -0.217 119.631 119.914 -0.110 0.000 2.343 289 V HA -0.304 3.816 4.120 -0.000 0.000 0.247 289 V C 2.581 178.555 176.094 -0.200 0.000 1.051 289 V CA 2.185 64.442 62.300 -0.072 0.000 1.036 289 V CB -0.708 31.093 31.823 -0.037 0.000 0.654 289 V HN 0.587 nan 8.190 nan 0.000 0.451 290 M N -0.658 118.779 119.600 -0.271 0.000 2.358 290 M HA -0.156 4.324 4.480 -0.000 0.000 0.264 290 M C 1.984 178.036 176.300 -0.413 0.000 1.064 290 M CA 1.526 56.620 55.300 -0.343 0.000 1.093 290 M CB -0.374 32.006 32.600 -0.368 0.000 1.401 290 M HN 0.270 nan 8.290 nan 0.000 0.440 291 K N -0.169 119.982 120.400 -0.415 0.000 2.432 291 K HA -0.046 4.274 4.320 -0.000 0.000 0.196 291 K C 1.358 177.883 176.600 -0.126 0.000 1.038 291 K CA 0.534 56.560 56.287 -0.435 0.000 0.986 291 K CB 0.161 32.434 32.500 -0.378 0.000 0.782 291 K HN 0.239 nan 8.250 nan 0.000 0.485 292 E N 0.764 120.901 120.200 -0.106 0.000 2.447 292 E HA 0.055 4.405 4.350 -0.000 0.000 0.195 292 E C 0.802 177.376 176.600 -0.043 0.000 1.028 292 E CA 0.314 56.709 56.400 -0.009 0.000 0.876 292 E CB 0.162 29.916 29.700 0.090 0.000 0.885 292 E HN 0.425 nan 8.360 nan 0.000 0.500 293 I N -1.738 118.753 120.570 -0.131 0.000 2.474 293 I HA 0.535 4.705 4.170 -0.000 0.000 0.294 293 I C -0.428 175.677 176.117 -0.019 0.000 1.005 293 I CA -1.003 60.276 61.300 -0.037 0.000 1.113 293 I CB 2.009 39.896 38.000 -0.189 0.000 1.289 293 I HN -0.314 nan 8.210 nan 0.000 0.436 294 K N 5.237 125.650 120.400 0.022 0.000 2.581 294 K HA 0.430 4.750 4.320 -0.000 0.000 0.249 294 K C -1.905 174.477 176.600 -0.363 0.000 0.966 294 K CA -0.533 55.692 56.287 -0.104 0.000 0.811 294 K CB 1.480 33.981 32.500 0.002 0.000 1.223 294 K HN 0.910 nan 8.250 nan 0.000 0.438 295 H N 4.708 123.499 119.070 -0.464 0.000 3.085 295 H HA 0.205 4.761 4.556 -0.000 0.000 0.356 295 H C -2.383 172.761 175.328 -0.306 0.000 1.178 295 H CA -1.311 54.402 56.048 -0.558 0.000 1.214 295 H CB 2.486 31.726 29.762 -0.871 0.000 1.881 295 H HN 0.400 nan 8.280 nan 0.000 0.538 296 P HA -0.050 nan 4.420 nan 0.000 0.225 296 P C -0.042 177.238 177.300 -0.033 0.000 1.148 296 P CA 1.000 63.982 63.100 -0.198 0.000 0.779 296 P CB 0.428 31.972 31.700 -0.261 0.000 0.780 297 N N -0.765 118.065 118.700 0.216 0.000 2.273 297 N HA 0.246 4.986 4.740 -0.000 0.000 0.231 297 N C -0.259 175.226 175.510 -0.041 0.000 1.134 297 N CA -0.110 52.985 53.050 0.075 0.000 0.856 297 N CB 0.261 38.774 38.487 0.043 0.000 1.068 297 N HN 0.097 nan 8.380 nan 0.000 0.510 298 L N 0.761 121.955 121.223 -0.049 0.000 2.385 298 L HA 0.414 4.754 4.340 -0.000 0.000 0.273 298 L C -0.078 176.735 176.870 -0.095 0.000 0.990 298 L CA -1.075 53.697 54.840 -0.114 0.000 0.821 298 L CB 2.211 44.175 42.059 -0.159 0.000 1.279 298 L HN -0.106 nan 8.230 nan 0.000 0.412 299 V N 3.944 123.801 119.914 -0.095 0.000 2.726 299 V HA -0.158 3.962 4.120 -0.000 0.000 0.304 299 V C 0.377 176.422 176.094 -0.082 0.000 1.115 299 V CA 0.525 62.782 62.300 -0.073 0.000 1.264 299 V CB 1.049 32.836 31.823 -0.060 0.000 0.867 299 V HN 0.913 nan 8.190 nan 0.000 0.498 300 Q N 5.265 125.033 119.800 -0.053 0.000 2.294 300 Q HA 0.351 4.691 4.340 -0.000 0.000 0.257 300 Q C -0.592 175.375 176.000 -0.055 0.000 0.955 300 Q CA -0.823 54.953 55.803 -0.044 0.000 0.936 300 Q CB 1.297 30.035 28.738 0.000 0.000 1.188 300 Q HN 0.787 nan 8.270 nan 0.000 0.420 301 L N 5.060 126.210 121.223 -0.122 0.000 2.367 301 L HA 0.120 4.460 4.340 -0.000 0.000 0.275 301 L C -0.368 176.488 176.870 -0.023 0.000 1.129 301 L CA 0.693 55.414 54.840 -0.198 0.000 0.839 301 L CB 0.622 42.385 42.059 -0.493 0.000 1.133 301 L HN 0.925 nan 8.230 nan 0.000 0.453 302 L N 4.561 125.800 121.223 0.026 0.000 2.575 302 L HA 0.537 4.877 4.340 -0.000 0.000 0.228 302 L C 0.904 177.899 176.870 0.209 0.000 1.075 302 L CA 0.382 55.319 54.840 0.162 0.000 0.867 302 L CB 0.071 42.162 42.059 0.055 0.000 1.097 302 L HN 0.879 nan 8.230 nan 0.000 0.485 303 G N -0.167 108.692 108.800 0.099 0.000 2.320 303 G HA2 0.401 4.361 3.960 -0.000 0.000 0.297 303 G HA3 0.401 4.361 3.960 -0.000 0.000 0.297 303 G C -1.831 173.074 174.900 0.009 0.000 1.344 303 G CA 0.054 45.245 45.100 0.152 0.000 0.851 303 G HN -0.078 nan 8.290 nan 0.000 0.567 304 V N -4.116 115.822 119.914 0.040 0.000 3.206 304 V HA 0.845 4.965 4.120 -0.000 0.000 0.305 304 V C -0.708 175.404 176.094 0.031 0.000 1.257 304 V CA -1.011 61.301 62.300 0.019 0.000 1.057 304 V CB 1.648 33.446 31.823 -0.041 0.000 1.075 304 V HN 1.478 nan 8.190 nan 0.000 0.443 305 C N 1.860 121.196 119.300 0.059 0.000 2.978 305 C HA 0.668 5.128 4.460 -0.000 0.000 0.274 305 C C 0.753 175.734 174.990 -0.015 0.000 1.087 305 C CA 0.342 59.360 59.018 0.001 0.000 1.453 305 C CB -0.100 27.599 27.740 -0.068 0.000 1.838 305 C HN 1.101 nan 8.230 nan 0.000 0.470 306 T N -2.031 112.438 114.554 -0.141 0.000 3.380 306 T HA 0.235 4.585 4.350 -0.000 0.000 0.289 306 T C 0.929 175.439 174.700 -0.318 0.000 1.012 306 T CA -0.347 61.469 62.100 -0.472 0.000 0.944 306 T CB -0.065 68.459 68.868 -0.573 0.000 1.172 306 T HN 0.573 nan 8.240 nan 0.000 0.502 307 R N 0.808 121.269 120.500 -0.066 0.000 2.146 307 R HA 0.338 4.678 4.340 -0.000 0.000 0.206 307 R C 0.095 176.473 176.300 0.129 0.000 1.049 307 R CA 0.513 56.618 56.100 0.008 0.000 1.029 307 R CB 0.500 30.798 30.300 -0.003 0.000 0.949 307 R HN 0.464 nan 8.270 nan 0.000 0.471 308 E N -0.102 120.208 120.200 0.183 0.000 2.390 308 E HA 0.320 4.670 4.350 -0.000 0.000 0.277 308 E C -2.778 173.924 176.600 0.170 0.000 0.939 308 E CA -2.211 54.290 56.400 0.169 0.000 0.769 308 E CB 2.633 32.358 29.700 0.042 0.000 1.251 308 E HN -0.149 nan 8.360 nan 0.000 0.450 309 P HA 0.188 nan 4.420 nan 0.000 0.274 309 P C -2.522 174.679 177.300 -0.164 0.000 1.231 309 P CA -1.099 61.865 63.100 -0.226 0.000 0.790 309 P CB -0.043 31.439 31.700 -0.364 0.000 0.951 310 P HA 0.221 nan 4.420 nan 0.000 0.281 310 P C -0.577 176.691 177.300 -0.052 0.000 1.252 310 P CA -0.139 62.857 63.100 -0.174 0.000 0.778 310 P CB 0.279 31.947 31.700 -0.053 0.000 0.895 311 F N 2.178 122.052 119.950 -0.127 0.000 2.572 311 F HA 0.117 4.644 4.527 -0.000 0.000 0.370 311 F C 0.722 176.697 175.800 0.291 0.000 1.103 311 F CA 0.078 58.066 58.000 -0.020 0.000 1.286 311 F CB 0.302 39.216 39.000 -0.144 0.000 1.105 311 F HN 0.250 nan 8.300 nan 0.000 0.583 312 Y N 3.238 123.735 120.300 0.329 0.000 2.524 312 Y HA 0.617 5.167 4.550 -0.000 0.000 0.344 312 Y C -0.107 175.930 175.900 0.228 0.000 1.012 312 Y CA -1.359 56.891 58.100 0.250 0.000 1.068 312 Y CB 2.567 41.077 38.460 0.083 0.000 1.249 312 Y HN 0.256 nan 8.280 nan 0.000 0.468 313 I N 4.557 125.298 120.570 0.285 0.000 2.540 313 I HA 0.229 4.399 4.170 -0.000 0.000 0.280 313 I C -1.340 174.764 176.117 -0.022 0.000 1.083 313 I CA -0.479 60.842 61.300 0.033 0.000 1.080 313 I CB 1.297 39.211 38.000 -0.145 0.000 1.205 313 I HN 0.362 nan 8.210 nan 0.000 0.459 314 I N 5.566 126.101 120.570 -0.059 0.000 2.385 314 I HA 0.523 4.693 4.170 -0.000 0.000 0.294 314 I C 0.684 176.747 176.117 -0.090 0.000 0.988 314 I CA 0.063 61.304 61.300 -0.097 0.000 1.265 314 I CB 1.757 39.652 38.000 -0.175 0.000 1.388 314 I HN 0.578 nan 8.210 nan 0.000 0.480 315 T N 1.008 115.528 114.554 -0.057 0.000 2.812 315 T HA 0.593 4.943 4.350 -0.000 0.000 0.294 315 T C -0.514 174.200 174.700 0.023 0.000 1.159 315 T CA -1.097 60.984 62.100 -0.031 0.000 1.008 315 T CB 1.256 70.096 68.868 -0.046 0.000 1.289 315 T HN 0.628 nan 8.240 nan 0.000 0.514 316 E N 0.369 120.595 120.200 0.044 0.000 2.409 316 E HA 0.361 4.711 4.350 -0.000 0.000 0.257 316 E C -1.180 175.487 176.600 0.112 0.000 1.150 316 E CA -0.854 55.602 56.400 0.094 0.000 0.942 316 E CB 0.410 30.155 29.700 0.074 0.000 0.979 316 E HN 0.527 nan 8.360 nan 0.000 0.447 317 F N 1.989 121.941 119.950 0.004 0.000 2.402 317 F HA 0.284 4.811 4.527 -0.000 0.000 0.355 317 F C -0.589 175.212 175.800 0.003 0.000 1.123 317 F CA -1.268 56.724 58.000 -0.013 0.000 1.021 317 F CB 1.099 40.092 39.000 -0.011 0.000 1.160 317 F HN 0.312 nan 8.300 nan 0.000 0.451 318 M N 6.027 125.427 119.600 -0.333 0.000 2.143 318 M HA 0.099 4.579 4.480 -0.000 0.000 0.348 318 M C 1.433 177.631 176.300 -0.170 0.000 1.375 318 M CA 0.184 55.387 55.300 -0.162 0.000 1.124 318 M CB 0.495 33.010 32.600 -0.142 0.000 1.669 318 M HN 0.723 nan 8.290 nan 0.000 0.469 319 T N 2.744 117.355 114.554 0.095 0.000 2.594 319 T HA -0.228 4.122 4.350 -0.000 0.000 0.266 319 T C 0.949 175.601 174.700 -0.079 0.000 1.070 319 T CA 2.198 64.349 62.100 0.083 0.000 1.166 319 T CB -0.370 68.516 68.868 0.030 0.000 0.862 319 T HN 0.590 nan 8.240 nan 0.000 0.436 320 Y N 1.733 122.034 120.300 0.002 0.000 2.470 320 Y HA 0.425 4.975 4.550 -0.000 0.000 0.302 320 Y C 1.689 177.604 175.900 0.025 0.000 1.194 320 Y CA -0.159 57.959 58.100 0.029 0.000 1.271 320 Y CB -0.719 37.718 38.460 -0.039 0.000 1.092 320 Y HN 0.506 nan 8.280 nan 0.000 0.513 321 G N 1.348 110.170 108.800 0.035 0.000 2.645 321 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.246 321 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.246 321 G C -0.249 174.708 174.900 0.094 0.000 1.322 321 G CA -0.344 44.775 45.100 0.031 0.000 0.898 321 G HN 0.666 nan 8.290 nan 0.000 0.573 322 N N -0.339 118.469 118.700 0.180 0.000 2.508 322 N HA 0.384 5.124 4.740 -0.000 0.000 0.264 322 N C 1.356 177.000 175.510 0.223 0.000 1.216 322 N CA 0.165 53.357 53.050 0.237 0.000 0.943 322 N CB 1.050 39.735 38.487 0.330 0.000 1.113 322 N HN 1.021 nan 8.380 nan 0.000 0.447 323 L N 1.758 123.096 121.223 0.191 0.000 2.079 323 L HA -0.062 4.278 4.340 -0.000 0.000 0.210 323 L C 1.731 178.742 176.870 0.235 0.000 1.081 323 L CA 1.375 56.336 54.840 0.201 0.000 0.752 323 L CB -0.960 41.173 42.059 0.124 0.000 0.896 323 L HN 0.823 nan 8.230 nan 0.000 0.433 324 L N -0.346 120.997 121.223 0.201 0.000 1.970 324 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 324 L C 2.157 179.137 176.870 0.184 0.000 1.071 324 L CA 2.124 57.075 54.840 0.186 0.000 0.751 324 L CB -1.234 40.928 42.059 0.172 0.000 0.889 324 L HN 0.332 nan 8.230 nan 0.000 0.432 325 D N -1.703 118.808 120.400 0.186 0.000 2.144 325 D HA -0.253 4.387 4.640 -0.000 0.000 0.199 325 D C 2.042 178.461 176.300 0.197 0.000 0.984 325 D CA 1.561 55.662 54.000 0.168 0.000 0.834 325 D CB -0.281 40.613 40.800 0.158 0.000 0.955 325 D HN 0.484 nan 8.370 nan 0.000 0.465 326 Y N 1.666 122.043 120.300 0.128 0.000 2.070 326 Y HA -0.205 4.344 4.550 -0.000 0.000 0.280 326 Y C 2.319 178.293 175.900 0.124 0.000 1.148 326 Y CA 1.379 59.560 58.100 0.135 0.000 1.125 326 Y CB -0.636 37.904 38.460 0.133 0.000 0.975 326 Y HN -0.106 nan 8.280 nan 0.000 0.492 327 L N -0.135 121.147 121.223 0.099 0.000 2.042 327 L HA -0.279 4.061 4.340 -0.000 0.000 0.210 327 L C 2.622 179.530 176.870 0.063 0.000 1.076 327 L CA 1.784 56.657 54.840 0.054 0.000 0.749 327 L CB -0.497 41.636 42.059 0.123 0.000 0.893 327 L HN 0.189 nan 8.230 nan 0.000 0.432 328 R N -0.088 120.453 120.500 0.068 0.000 2.115 328 R HA -0.115 4.225 4.340 -0.000 0.000 0.230 328 R C 1.416 177.713 176.300 -0.005 0.000 1.111 328 R CA 1.136 57.266 56.100 0.050 0.000 0.976 328 R CB -0.087 30.256 30.300 0.072 0.000 0.870 328 R HN 0.475 nan 8.270 nan 0.000 0.445 329 E N 0.062 120.248 120.200 -0.023 0.000 2.476 329 E HA 0.040 4.390 4.350 -0.000 0.000 0.196 329 E C 0.289 176.832 176.600 -0.095 0.000 1.029 329 E CA -0.316 56.064 56.400 -0.033 0.000 0.896 329 E CB 0.402 30.117 29.700 0.025 0.000 1.012 329 E HN 0.332 nan 8.360 nan 0.000 0.475 330 C N 0.536 119.717 119.300 -0.198 0.000 2.422 330 C HA 0.380 4.840 4.460 -0.000 0.000 0.364 330 C C 0.595 175.489 174.990 -0.160 0.000 1.251 330 C CA -1.348 57.515 59.018 -0.258 0.000 2.441 330 C CB 0.464 27.908 27.740 -0.493 0.000 2.393 330 C HN 0.161 nan 8.230 nan 0.000 0.606 331 N N 1.071 119.707 118.700 -0.107 0.000 2.402 331 N HA 0.167 4.907 4.740 -0.000 0.000 0.252 331 N C 1.040 176.496 175.510 -0.090 0.000 1.118 331 N CA -0.005 53.001 53.050 -0.073 0.000 0.945 331 N CB 0.157 38.636 38.487 -0.014 0.000 1.147 331 N HN 0.711 nan 8.380 nan 0.000 0.495 332 R N 1.755 122.158 120.500 -0.162 0.000 2.293 332 R HA -0.058 4.282 4.340 -0.000 0.000 0.219 332 R C 0.948 177.207 176.300 -0.068 0.000 1.091 332 R CA 0.742 56.728 56.100 -0.188 0.000 1.004 332 R CB 0.244 30.288 30.300 -0.427 0.000 0.865 332 R HN 0.619 nan 8.270 nan 0.000 0.469 333 Q N 0.318 120.090 119.800 -0.047 0.000 2.187 333 Q HA -0.103 4.237 4.340 -0.000 0.000 0.199 333 Q C 1.732 177.744 176.000 0.021 0.000 0.957 333 Q CA 1.046 56.842 55.803 -0.012 0.000 0.857 333 Q CB 0.181 28.912 28.738 -0.012 0.000 0.929 333 Q HN 0.492 nan 8.270 nan 0.000 0.453 334 E N 0.268 120.489 120.200 0.034 0.000 2.021 334 E HA -0.047 4.303 4.350 -0.000 0.000 0.189 334 E C 0.131 176.782 176.600 0.085 0.000 0.980 334 E CA 0.487 56.941 56.400 0.090 0.000 0.803 334 E CB 0.511 30.284 29.700 0.121 0.000 0.766 334 E HN -0.020 nan 8.360 nan 0.000 0.449 335 V N 3.663 123.595 119.914 0.029 0.000 2.071 335 V HA 0.049 4.169 4.120 -0.000 0.000 0.254 335 V C 0.274 176.411 176.094 0.071 0.000 1.456 335 V CA -0.051 62.225 62.300 -0.039 0.000 1.383 335 V CB -0.462 31.349 31.823 -0.019 0.000 1.433 335 V HN 0.253 nan 8.190 nan 0.000 0.499 336 S N 2.781 118.507 115.700 0.044 0.000 2.652 336 S HA 0.603 5.073 4.470 -0.000 0.000 0.267 336 S C 1.683 176.312 174.600 0.048 0.000 1.201 336 S CA -0.028 58.214 58.200 0.069 0.000 0.996 336 S CB 1.376 64.599 63.200 0.039 0.000 1.054 336 S HN 0.607 nan 8.310 nan 0.000 0.561 337 A N 0.151 122.994 122.820 0.039 0.000 1.917 337 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 337 A C 2.219 179.802 177.584 -0.002 0.000 1.182 337 A CA 1.841 53.880 52.037 0.004 0.000 0.633 337 A CB -1.376 17.623 19.000 -0.002 0.000 0.819 337 A HN 0.981 nan 8.150 nan 0.000 0.448 338 V N -0.282 119.629 119.914 -0.006 0.000 2.626 338 V HA -0.154 3.966 4.120 -0.000 0.000 0.252 338 V C 2.298 178.458 176.094 0.110 0.000 1.067 338 V CA 2.179 64.470 62.300 -0.016 0.000 1.081 338 V CB -0.220 31.569 31.823 -0.057 0.000 0.686 338 V HN 0.341 nan 8.190 nan 0.000 0.468 339 V N -0.135 119.829 119.914 0.083 0.000 2.591 339 V HA -0.129 3.991 4.120 -0.000 0.000 0.249 339 V C 2.304 178.454 176.094 0.094 0.000 1.053 339 V CA 1.738 64.105 62.300 0.111 0.000 1.068 339 V CB -0.392 31.378 31.823 -0.089 0.000 0.689 339 V HN 0.473 nan 8.190 nan 0.000 0.462 340 L N -0.644 120.582 121.223 0.005 0.000 2.056 340 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 340 L C 2.462 179.320 176.870 -0.020 0.000 1.078 340 L CA 1.160 55.959 54.840 -0.068 0.000 0.749 340 L CB -0.600 41.360 42.059 -0.164 0.000 0.901 340 L HN 0.328 nan 8.230 nan 0.000 0.433 341 L N -0.785 120.488 121.223 0.084 0.000 2.046 341 L HA -0.264 4.076 4.340 -0.000 0.000 0.208 341 L C 2.527 179.566 176.870 0.282 0.000 1.077 341 L CA 1.754 56.705 54.840 0.184 0.000 0.747 341 L CB -0.752 41.466 42.059 0.265 0.000 0.896 341 L HN 0.181 nan 8.230 nan 0.000 0.432 342 Y N -0.334 120.139 120.300 0.289 0.000 2.224 342 Y HA -0.249 4.301 4.550 -0.000 0.000 0.289 342 Y C 2.310 178.179 175.900 -0.052 0.000 1.146 342 Y CA 2.002 60.173 58.100 0.119 0.000 1.182 342 Y CB -0.315 38.272 38.460 0.212 0.000 0.983 342 Y HN 0.216 nan 8.280 nan 0.000 0.524 343 M N -0.733 118.780 119.600 -0.144 0.000 2.254 343 M HA -0.097 4.383 4.480 -0.000 0.000 0.265 343 M C 2.369 178.515 176.300 -0.257 0.000 1.066 343 M CA 1.399 56.545 55.300 -0.256 0.000 1.123 343 M CB -0.464 32.064 32.600 -0.120 0.000 1.388 343 M HN 0.396 nan 8.290 nan 0.000 0.425 344 A N -0.069 122.570 122.820 -0.302 0.000 1.968 344 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 344 A C 2.183 179.484 177.584 -0.471 0.000 1.169 344 A CA 1.691 53.466 52.037 -0.437 0.000 0.638 344 A CB -0.869 17.638 19.000 -0.822 0.000 0.812 344 A HN 0.382 nan 8.150 nan 0.000 0.446 345 T N 0.324 114.602 114.554 -0.461 0.000 2.777 345 T HA -0.164 4.186 4.350 -0.000 0.000 0.266 345 T C 2.053 176.696 174.700 -0.094 0.000 1.040 345 T CA 1.733 63.702 62.100 -0.218 0.000 1.141 345 T CB -0.252 68.478 68.868 -0.230 0.000 0.868 345 T HN 0.629 nan 8.240 nan 0.000 0.444 346 Q N 0.285 119.934 119.800 -0.251 0.000 2.084 346 Q HA -0.018 4.322 4.340 -0.000 0.000 0.202 346 Q C 2.361 178.272 176.000 -0.149 0.000 0.978 346 Q CA 1.250 56.919 55.803 -0.223 0.000 0.844 346 Q CB -0.378 28.142 28.738 -0.364 0.000 0.898 346 Q HN 0.510 nan 8.270 nan 0.000 0.426 347 I N 1.004 121.506 120.570 -0.113 0.000 2.226 347 I HA -0.263 3.906 4.170 -0.000 0.000 0.245 347 I C 2.578 178.600 176.117 -0.158 0.000 1.100 347 I CA 1.364 62.626 61.300 -0.063 0.000 1.374 347 I CB -0.392 37.687 38.000 0.131 0.000 1.057 347 I HN 0.231 nan 8.210 nan 0.000 0.413 348 S N -0.711 114.926 115.700 -0.104 0.000 2.423 348 S HA -0.166 4.304 4.470 -0.000 0.000 0.231 348 S C 2.089 176.552 174.600 -0.228 0.000 1.014 348 S CA 1.305 59.366 58.200 -0.231 0.000 0.965 348 S CB -0.419 62.831 63.200 0.083 0.000 0.785 348 S HN 0.403 nan 8.310 nan 0.000 0.495 349 S N 1.919 117.491 115.700 -0.213 0.000 2.368 349 S HA 0.075 4.545 4.470 -0.000 0.000 0.224 349 S C 2.123 176.452 174.600 -0.451 0.000 1.029 349 S CA 1.072 59.029 58.200 -0.405 0.000 0.988 349 S CB -0.840 62.220 63.200 -0.233 0.000 0.838 349 S HN 0.764 nan 8.310 nan 0.000 0.462 350 A N 1.472 123.974 122.820 -0.531 0.000 1.930 350 A HA 0.038 4.358 4.320 -0.000 0.000 0.217 350 A C 2.188 179.454 177.584 -0.529 0.000 1.175 350 A CA 1.429 53.004 52.037 -0.770 0.000 0.627 350 A CB -0.491 18.217 19.000 -0.487 0.000 0.815 350 A HN 0.533 nan 8.150 nan 0.000 0.443 351 M N -0.572 118.673 119.600 -0.591 0.000 2.254 351 M HA -0.056 4.423 4.480 -0.000 0.000 0.265 351 M C 1.954 177.904 176.300 -0.584 0.000 1.066 351 M CA 1.544 56.331 55.300 -0.855 0.000 1.123 351 M CB -1.246 30.181 32.600 -1.954 0.000 1.388 351 M HN 0.732 nan 8.290 nan 0.000 0.425 352 E N -0.416 119.575 120.200 -0.349 0.000 2.110 352 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 352 E C 2.049 178.626 176.600 -0.038 0.000 0.988 352 E CA 1.199 57.554 56.400 -0.075 0.000 0.804 352 E CB -0.239 29.427 29.700 -0.057 0.000 0.745 352 E HN 0.514 nan 8.360 nan 0.000 0.458 353 Y N 0.350 120.518 120.300 -0.221 0.000 2.220 353 Y HA -0.139 4.411 4.550 -0.000 0.000 0.291 353 Y C 1.938 177.780 175.900 -0.097 0.000 1.129 353 Y CA 1.140 59.160 58.100 -0.134 0.000 1.161 353 Y CB -0.178 38.172 38.460 -0.184 0.000 0.997 353 Y HN 0.110 nan 8.280 nan 0.000 0.522 354 L N 1.035 122.198 121.223 -0.100 0.000 2.093 354 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 354 L C 2.464 179.316 176.870 -0.029 0.000 1.085 354 L CA 2.043 56.821 54.840 -0.102 0.000 0.755 354 L CB -0.884 41.137 42.059 -0.063 0.000 0.904 354 L HN 0.430 nan 8.230 nan 0.000 0.435 355 E N -0.547 119.639 120.200 -0.024 0.000 2.031 355 E HA -0.288 4.062 4.350 -0.000 0.000 0.193 355 E C 2.270 178.871 176.600 0.002 0.000 0.994 355 E CA 1.329 57.760 56.400 0.052 0.000 0.800 355 E CB -0.145 29.632 29.700 0.129 0.000 0.752 355 E HN 0.311 nan 8.360 nan 0.000 0.447 356 K N 0.417 120.787 120.400 -0.051 0.000 2.103 356 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 356 K C 1.411 177.954 176.600 -0.094 0.000 1.048 356 K CA 1.169 57.413 56.287 -0.071 0.000 0.930 356 K CB 0.074 32.522 32.500 -0.087 0.000 0.716 356 K HN -0.032 nan 8.250 nan 0.000 0.444 357 K N 1.302 121.615 120.400 -0.145 0.000 2.522 357 K HA 0.021 4.341 4.320 -0.000 0.000 0.194 357 K C 0.024 176.658 176.600 0.055 0.000 1.026 357 K CA 0.048 56.324 56.287 -0.020 0.000 1.119 357 K CB -0.211 32.271 32.500 -0.030 0.000 0.856 357 K HN 0.263 nan 8.250 nan 0.000 0.513 358 N N 0.417 119.110 118.700 -0.012 0.000 2.747 358 N HA -0.199 4.541 4.740 -0.000 0.000 0.249 358 N C -0.770 174.631 175.510 -0.183 0.000 1.107 358 N CA 0.849 53.842 53.050 -0.094 0.000 0.707 358 N CB -1.500 36.888 38.487 -0.165 0.000 1.054 358 N HN 0.112 nan 8.380 nan 0.000 0.555 359 F N 0.387 120.293 119.950 -0.074 0.000 2.440 359 F HA 0.632 5.159 4.527 -0.000 0.000 0.328 359 F C 1.159 176.947 175.800 -0.019 0.000 1.070 359 F CA -0.598 57.366 58.000 -0.059 0.000 1.011 359 F CB 1.171 40.118 39.000 -0.087 0.000 1.226 359 F HN -0.169 nan 8.300 nan 0.000 0.491 360 I N 1.668 122.349 120.570 0.186 0.000 2.569 360 I HA 0.193 4.363 4.170 -0.000 0.000 0.296 360 I C 0.648 176.853 176.117 0.146 0.000 1.028 360 I CA -0.631 60.765 61.300 0.160 0.000 1.082 360 I CB 1.978 40.055 38.000 0.128 0.000 1.264 360 I HN 0.675 nan 8.210 nan 0.000 0.429 361 H N 5.295 124.416 119.070 0.086 0.000 2.306 361 H HA 0.172 4.728 4.556 -0.000 0.000 0.307 361 H C 1.213 176.565 175.328 0.040 0.000 1.061 361 H CA 1.721 57.792 56.048 0.039 0.000 1.359 361 H CB 0.548 30.320 29.762 0.017 0.000 1.407 361 H HN 0.647 nan 8.280 nan 0.000 0.517 362 R N -0.907 119.796 120.500 0.339 0.000 3.405 362 R HA -0.160 4.180 4.340 -0.000 0.000 0.458 362 R C -0.638 175.827 176.300 0.274 0.000 0.589 362 R CA 1.323 57.563 56.100 0.232 0.000 1.480 362 R CB -1.274 29.017 30.300 -0.015 0.000 2.107 362 R HN 0.387 nan 8.270 nan 0.000 0.379 363 D N 0.399 121.058 120.400 0.431 0.000 3.060 363 D HA 0.162 4.802 4.640 -0.000 0.000 0.326 363 D C -1.346 174.961 176.300 0.013 0.000 1.253 363 D CA -0.355 53.796 54.000 0.251 0.000 0.737 363 D CB 0.371 41.333 40.800 0.270 0.000 1.260 363 D HN 0.030 nan 8.370 nan 0.000 0.542 364 L N 1.719 122.865 121.223 -0.129 0.000 2.361 364 L HA 0.701 5.041 4.340 -0.000 0.000 0.278 364 L C -0.369 176.466 176.870 -0.058 0.000 1.113 364 L CA 0.303 54.966 54.840 -0.296 0.000 0.849 364 L CB 0.484 42.486 42.059 -0.096 0.000 1.155 364 L HN 0.313 nan 8.230 nan 0.000 0.452 365 A N 3.759 126.511 122.820 -0.113 0.000 2.567 365 A HA 0.661 4.981 4.320 -0.000 0.000 0.291 365 A C 0.431 178.016 177.584 0.002 0.000 1.048 365 A CA -0.127 51.872 52.037 -0.064 0.000 0.661 365 A CB 0.150 18.796 19.000 -0.590 0.000 1.288 365 A HN 0.934 nan 8.150 nan 0.000 0.424 366 A N 0.481 123.372 122.820 0.118 0.000 1.978 366 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 366 A C 1.867 179.513 177.584 0.104 0.000 1.170 366 A CA 2.014 54.121 52.037 0.117 0.000 0.636 366 A CB -0.625 18.481 19.000 0.176 0.000 0.810 366 A HN 1.105 nan 8.150 nan 0.000 0.448 367 R N -0.977 119.564 120.500 0.068 0.000 2.285 367 R HA 0.040 4.380 4.340 -0.000 0.000 0.213 367 R C 0.389 176.816 176.300 0.212 0.000 1.068 367 R CA 1.325 57.503 56.100 0.129 0.000 1.004 367 R CB -0.344 29.991 30.300 0.059 0.000 0.873 367 R HN 0.302 nan 8.270 nan 0.000 0.467 368 N N 0.108 118.836 118.700 0.046 0.000 2.275 368 N HA 0.144 4.884 4.740 -0.000 0.000 0.236 368 N C -1.045 174.336 175.510 -0.214 0.000 1.154 368 N CA -0.101 52.850 53.050 -0.165 0.000 0.866 368 N CB 0.726 39.097 38.487 -0.193 0.000 1.093 368 N HN 0.147 nan 8.380 nan 0.000 0.515 369 C N 0.686 119.986 119.300 -0.001 0.000 2.614 369 C HA 0.611 5.071 4.460 -0.000 0.000 0.320 369 C C -0.321 174.726 174.990 0.095 0.000 1.200 369 C CA -0.883 58.134 59.018 -0.002 0.000 1.700 369 C CB 1.854 29.591 27.740 -0.004 0.000 2.275 369 C HN 0.102 nan 8.230 nan 0.000 0.492 370 L N 1.832 123.083 121.223 0.046 0.000 2.323 370 L HA 0.770 5.110 4.340 -0.000 0.000 0.265 370 L C -0.456 176.391 176.870 -0.038 0.000 1.012 370 L CA -0.556 54.307 54.840 0.039 0.000 0.820 370 L CB 1.606 43.681 42.059 0.027 0.000 1.334 370 L HN 0.403 nan 8.230 nan 0.000 0.427 371 V N 0.470 120.337 119.914 -0.077 0.000 2.487 371 V HA 0.775 4.895 4.120 -0.000 0.000 0.298 371 V C 0.515 176.570 176.094 -0.065 0.000 1.028 371 V CA -0.482 61.707 62.300 -0.185 0.000 0.860 371 V CB 1.461 32.942 31.823 -0.569 0.000 0.991 371 V HN 0.957 nan 8.190 nan 0.000 0.427 372 G N 2.553 111.331 108.800 -0.038 0.000 2.702 372 G HA2 0.559 4.519 3.960 -0.000 0.000 0.254 372 G HA3 0.559 4.519 3.960 -0.000 0.000 0.254 372 G C -0.567 174.379 174.900 0.078 0.000 1.380 372 G CA -0.425 44.719 45.100 0.074 0.000 1.042 372 G HN 0.612 nan 8.290 nan 0.000 0.557 373 E N 0.123 120.400 120.200 0.128 0.000 2.390 373 E HA 0.170 4.520 4.350 -0.000 0.000 0.261 373 E C 0.353 176.934 176.600 -0.033 0.000 1.076 373 E CA 0.013 56.471 56.400 0.095 0.000 0.905 373 E CB 0.217 29.992 29.700 0.125 0.000 0.984 373 E HN 0.424 nan 8.360 nan 0.000 0.427 374 N N 3.052 121.661 118.700 -0.151 0.000 2.735 374 N HA -0.264 4.476 4.740 -0.000 0.000 0.248 374 N C -0.929 174.517 175.510 -0.106 0.000 1.083 374 N CA 1.277 54.201 53.050 -0.209 0.000 0.703 374 N CB -1.897 36.553 38.487 -0.063 0.000 1.005 374 N HN 0.822 nan 8.380 nan 0.000 0.550 375 H N -2.481 116.577 119.070 -0.020 0.000 2.791 375 H HA -0.176 4.380 4.556 -0.000 0.000 0.302 375 H C 0.513 175.881 175.328 0.065 0.000 1.198 375 H CA 0.586 56.648 56.048 0.023 0.000 1.145 375 H CB -1.109 28.764 29.762 0.185 0.000 1.385 375 H HN 0.416 nan 8.280 nan 0.000 0.409 376 L N 1.401 122.672 121.223 0.081 0.000 2.331 376 L HA 0.390 4.730 4.340 -0.000 0.000 0.278 376 L C -0.014 176.820 176.870 -0.060 0.000 1.106 376 L CA -0.449 54.405 54.840 0.024 0.000 0.824 376 L CB 0.641 42.715 42.059 0.025 0.000 1.142 376 L HN 0.035 nan 8.230 nan 0.000 0.443 377 V N 4.964 124.808 119.914 -0.115 0.000 2.540 377 V HA 0.452 4.572 4.120 -0.000 0.000 0.302 377 V C -0.538 175.495 176.094 -0.102 0.000 1.035 377 V CA -0.788 61.443 62.300 -0.115 0.000 0.873 377 V CB 2.053 33.792 31.823 -0.139 0.000 0.992 377 V HN 0.662 nan 8.190 nan 0.000 0.428 378 K N 2.519 122.873 120.400 -0.077 0.000 2.316 378 K HA 0.714 5.034 4.320 -0.000 0.000 0.251 378 K C -0.942 175.606 176.600 -0.085 0.000 0.934 378 K CA -0.502 55.739 56.287 -0.077 0.000 0.802 378 K CB 2.366 34.831 32.500 -0.059 0.000 1.171 378 K HN 0.445 nan 8.250 nan 0.000 0.426 379 V N 2.234 122.084 119.914 -0.107 0.000 2.732 379 V HA 0.731 4.851 4.120 -0.000 0.000 0.297 379 V C 0.022 176.037 176.094 -0.132 0.000 1.060 379 V CA -0.187 62.045 62.300 -0.113 0.000 1.038 379 V CB 1.214 32.973 31.823 -0.107 0.000 1.003 379 V HN 0.941 nan 8.190 nan 0.000 0.481 380 A N 2.877 125.580 122.820 -0.195 0.000 2.524 380 A HA 0.790 5.110 4.320 -0.000 0.000 0.289 380 A C -1.247 176.127 177.584 -0.351 0.000 1.248 380 A CA -0.439 51.391 52.037 -0.346 0.000 0.712 380 A CB 1.969 20.607 19.000 -0.603 0.000 1.312 380 A HN 0.676 nan 8.150 nan 0.000 0.441 381 D N -0.136 119.981 120.400 -0.472 0.000 2.328 381 D HA 0.338 4.978 4.640 -0.000 0.000 0.243 381 D C -0.773 175.413 176.300 -0.191 0.000 1.324 381 D CA -0.189 53.621 54.000 -0.317 0.000 0.966 381 D CB 0.311 40.908 40.800 -0.337 0.000 1.324 381 D HN 0.369 nan 8.370 nan 0.000 0.549 382 F N 1.155 121.135 119.950 0.050 0.000 2.811 382 F HA 0.185 4.712 4.527 -0.000 0.000 0.301 382 F C 2.003 177.830 175.800 0.045 0.000 1.151 382 F CA 0.102 58.139 58.000 0.061 0.000 1.412 382 F CB 0.483 39.589 39.000 0.176 0.000 1.113 382 F HN 0.570 nan 8.300 nan 0.000 0.579 383 G N 1.651 110.536 108.800 0.142 0.000 2.314 383 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.292 383 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.292 383 G C 0.728 175.636 174.900 0.012 0.000 1.059 383 G CA 0.133 45.266 45.100 0.055 0.000 0.982 383 G HN 0.462 nan 8.290 nan 0.000 0.505 384 L N 0.478 121.704 121.223 0.006 0.000 2.201 384 L HA -0.095 4.245 4.340 -0.000 0.000 0.212 384 L C 2.992 179.535 176.870 -0.545 0.000 1.105 384 L CA 1.886 56.664 54.840 -0.103 0.000 0.775 384 L CB -0.450 41.679 42.059 0.117 0.000 0.913 384 L HN 0.638 nan 8.230 nan 0.000 0.440 385 S N -0.215 114.940 115.700 -0.909 0.000 2.481 385 S HA -0.197 4.273 4.470 -0.000 0.000 0.231 385 S C 1.991 176.353 174.600 -0.396 0.000 0.996 385 S CA 0.500 58.062 58.200 -1.062 0.000 0.942 385 S CB -0.384 62.390 63.200 -0.709 0.000 0.768 385 S HN 0.454 nan 8.310 nan 0.000 0.520 386 R N 0.751 121.106 120.500 -0.241 0.000 2.313 386 R HA 0.107 4.447 4.340 -0.000 0.000 0.199 386 R C 0.871 177.124 176.300 -0.079 0.000 0.958 386 R CA 1.128 57.161 56.100 -0.112 0.000 1.047 386 R CB -0.184 30.087 30.300 -0.049 0.000 0.955 386 R HN 0.597 nan 8.270 nan 0.000 0.481 387 L N -4.096 117.068 121.223 -0.099 0.000 2.598 387 L HA 0.302 4.642 4.340 -0.000 0.000 0.284 387 L C 0.182 177.023 176.870 -0.047 0.000 1.073 387 L CA -0.308 54.500 54.840 -0.054 0.000 1.361 387 L CB -0.580 41.464 42.059 -0.026 0.000 2.544 387 L HN -0.114 nan 8.230 nan 0.000 0.561 388 M N 3.465 123.030 119.600 -0.057 0.000 2.341 388 M HA 0.261 4.741 4.480 -0.000 0.000 0.336 388 M C 0.425 176.760 176.300 0.059 0.000 1.489 388 M CA 0.494 55.790 55.300 -0.006 0.000 1.278 388 M CB 0.132 32.744 32.600 0.020 0.000 1.657 388 M HN 0.487 nan 8.290 nan 0.000 0.455 389 T N 3.555 118.140 114.554 0.052 0.000 2.652 389 T HA 0.629 4.979 4.350 -0.000 0.000 0.319 389 T C 0.322 175.094 174.700 0.120 0.000 1.029 389 T CA 0.815 62.964 62.100 0.083 0.000 0.990 389 T CB 0.450 69.348 68.868 0.049 0.000 1.098 389 T HN 1.088 nan 8.240 nan 0.000 0.520 390 G N 0.858 109.726 108.800 0.114 0.000 2.406 390 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.680 390 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.680 390 G C -0.032 174.941 174.900 0.122 0.000 1.338 390 G CA 0.180 45.347 45.100 0.111 0.000 0.941 390 G HN 0.696 nan 8.290 nan 0.000 0.633 391 D N -0.389 120.075 120.400 0.107 0.000 2.389 391 D HA -0.037 4.603 4.640 -0.000 0.000 0.221 391 D C 2.340 178.712 176.300 0.120 0.000 0.974 391 D CA 1.985 56.049 54.000 0.108 0.000 0.923 391 D CB 0.096 40.957 40.800 0.101 0.000 0.892 391 D HN 0.416 nan 8.370 nan 0.000 0.518 392 T N -0.735 113.881 114.554 0.103 0.000 2.614 392 T HA -0.151 4.199 4.350 -0.000 0.000 0.263 392 T C 0.450 175.065 174.700 -0.142 0.000 1.055 392 T CA 1.094 63.185 62.100 -0.015 0.000 1.162 392 T CB -0.331 68.439 68.868 -0.163 0.000 0.863 392 T HN 0.110 nan 8.240 nan 0.000 0.414 393 Y N 1.020 121.387 120.300 0.112 0.000 2.308 393 Y HA 0.502 5.052 4.550 -0.000 0.000 0.329 393 Y C 0.672 176.632 175.900 0.100 0.000 1.111 393 Y CA -0.549 57.619 58.100 0.114 0.000 1.179 393 Y CB 1.285 39.792 38.460 0.079 0.000 1.201 393 Y HN 0.014 nan 8.280 nan 0.000 0.483 394 T N 1.177 115.882 114.554 0.252 0.000 2.864 394 T HA 0.684 5.034 4.350 -0.000 0.000 0.289 394 T C -0.690 174.095 174.700 0.142 0.000 1.082 394 T CA -0.849 61.352 62.100 0.169 0.000 1.009 394 T CB 1.301 70.257 68.868 0.147 0.000 1.234 394 T HN 0.700 nan 8.240 nan 0.000 0.526 395 A N 1.861 124.737 122.820 0.094 0.000 2.488 395 A HA 0.513 4.832 4.320 -0.000 0.000 0.249 395 A C -0.219 177.429 177.584 0.107 0.000 1.083 395 A CA 0.309 52.376 52.037 0.050 0.000 0.768 395 A CB -0.221 18.790 19.000 0.019 0.000 1.017 395 A HN 0.822 nan 8.150 nan 0.000 0.496 396 H N 1.202 120.208 119.070 -0.106 0.000 3.156 396 H HA 0.379 4.935 4.556 -0.000 0.000 0.319 396 H C 0.027 175.250 175.328 -0.176 0.000 1.067 396 H CA 0.312 56.318 56.048 -0.072 0.000 1.417 396 H CB 1.121 30.945 29.762 0.103 0.000 2.050 396 H HN 1.853 nan 8.280 nan 0.000 0.473 397 A N 2.772 125.508 122.820 -0.139 0.000 2.783 397 A HA -0.176 4.144 4.320 -0.000 0.000 0.292 397 A C 1.873 179.420 177.584 -0.061 0.000 1.495 397 A CA 2.313 54.341 52.037 -0.015 0.000 0.787 397 A CB -2.129 17.020 19.000 0.248 0.000 1.017 397 A HN 2.196 nan 8.150 nan 0.000 0.516 398 G N -2.537 106.210 108.800 -0.088 0.000 2.480 398 G HA2 0.022 3.982 3.960 -0.000 0.000 0.246 398 G HA3 0.022 3.982 3.960 -0.000 0.000 0.246 398 G C 1.269 176.104 174.900 -0.108 0.000 1.073 398 G CA 1.687 46.740 45.100 -0.077 0.000 0.643 398 G HN 2.508 nan 8.290 nan 0.000 0.525 399 A N -0.202 122.507 122.820 -0.186 0.000 2.529 399 A HA 0.796 5.116 4.320 -0.000 0.000 0.269 399 A C 0.451 177.835 177.584 -0.333 0.000 1.509 399 A CA 0.432 52.309 52.037 -0.267 0.000 0.857 399 A CB 0.558 19.344 19.000 -0.356 0.000 1.531 399 A HN 0.425 nan 8.150 nan 0.000 0.541 400 K N -0.793 119.378 120.400 -0.381 0.000 2.371 400 K HA 0.650 4.969 4.320 -0.000 0.000 0.251 400 K C -1.885 174.652 176.600 -0.104 0.000 0.934 400 K CA 0.068 56.245 56.287 -0.183 0.000 0.798 400 K CB 1.887 34.384 32.500 -0.005 0.000 1.204 400 K HN 0.559 nan 8.250 nan 0.000 0.427 401 F N 1.998 122.122 119.950 0.290 0.000 2.588 401 F HA 0.324 4.851 4.527 -0.000 0.000 0.310 401 F C -2.108 173.822 175.800 0.217 0.000 1.082 401 F CA -2.420 55.750 58.000 0.283 0.000 0.929 401 F CB 2.752 41.809 39.000 0.095 0.000 1.254 401 F HN 0.295 nan 8.300 nan 0.000 0.455 402 P HA 0.109 nan 4.420 nan 0.000 0.251 402 P C 0.823 178.276 177.300 0.255 0.000 1.718 402 P CA -0.069 63.056 63.100 0.042 0.000 1.119 402 P CB 0.149 31.680 31.700 -0.283 0.000 1.762 403 I N 2.683 123.375 120.570 0.203 0.000 2.143 403 I HA -0.280 3.889 4.170 -0.000 0.000 0.245 403 I C 1.887 178.072 176.117 0.115 0.000 1.068 403 I CA 1.871 63.250 61.300 0.132 0.000 1.326 403 I CB -1.227 36.830 38.000 0.096 0.000 1.028 403 I HN 0.340 nan 8.210 nan 0.000 0.412 404 K N -1.154 119.343 120.400 0.163 0.000 2.515 404 K HA -0.148 4.172 4.320 -0.000 0.000 0.196 404 K C 1.697 178.330 176.600 0.055 0.000 1.038 404 K CA 0.722 57.029 56.287 0.033 0.000 0.967 404 K CB 0.014 32.470 32.500 -0.074 0.000 0.780 404 K HN 0.485 nan 8.250 nan 0.000 0.483 405 W N 0.890 122.284 121.300 0.157 0.000 2.998 405 W HA 0.113 4.773 4.660 -0.000 0.000 0.336 405 W C -0.079 176.580 176.519 0.235 0.000 1.112 405 W CA -0.157 57.334 57.345 0.244 0.000 1.682 405 W CB 0.661 30.219 29.460 0.163 0.000 1.065 405 W HN -0.212 nan 8.180 nan 0.000 0.570 406 T N 1.774 116.473 114.554 0.241 0.000 2.817 406 T HA 0.469 4.818 4.350 -0.000 0.000 0.293 406 T C 0.434 174.856 174.700 -0.464 0.000 0.964 406 T CA -0.221 61.844 62.100 -0.059 0.000 1.085 406 T CB 1.905 70.694 68.868 -0.133 0.000 0.921 406 T HN -0.012 nan 8.240 nan 0.000 0.502 407 A N 5.273 127.685 122.820 -0.680 0.000 2.445 407 A HA 0.387 4.707 4.320 -0.000 0.000 0.242 407 A C -1.155 175.880 177.584 -0.914 0.000 1.075 407 A CA -1.252 50.063 52.037 -1.204 0.000 0.777 407 A CB -0.149 18.442 19.000 -0.683 0.000 1.013 407 A HN 0.523 nan 8.150 nan 0.000 0.493 408 P HA -0.259 nan 4.420 nan 0.000 0.215 408 P C 1.454 178.531 177.300 -0.373 0.000 1.163 408 P CA 1.900 64.563 63.100 -0.728 0.000 0.894 408 P CB 0.031 30.797 31.700 -1.556 0.000 0.791 409 E N -0.387 119.557 120.200 -0.428 0.000 2.160 409 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 409 E C 1.671 178.173 176.600 -0.162 0.000 0.991 409 E CA 1.696 58.021 56.400 -0.124 0.000 0.810 409 E CB -1.214 28.382 29.700 -0.174 0.000 0.742 409 E HN 0.181 nan 8.360 nan 0.000 0.466 410 S N 1.023 116.465 115.700 -0.429 0.000 2.406 410 S HA 0.042 4.512 4.470 -0.000 0.000 0.228 410 S C 2.111 176.444 174.600 -0.446 0.000 1.020 410 S CA 0.704 58.486 58.200 -0.697 0.000 0.965 410 S CB -0.153 62.363 63.200 -1.141 0.000 0.798 410 S HN 0.202 nan 8.310 nan 0.000 0.488 411 L N 0.799 121.839 121.223 -0.305 0.000 2.072 411 L HA 0.003 4.343 4.340 -0.000 0.000 0.205 411 L C 2.725 179.561 176.870 -0.057 0.000 1.079 411 L CA 1.160 55.952 54.840 -0.080 0.000 0.752 411 L CB -0.530 41.497 42.059 -0.054 0.000 0.906 411 L HN 0.325 nan 8.230 nan 0.000 0.436 412 A N -0.856 121.780 122.820 -0.308 0.000 1.898 412 A HA -0.107 4.213 4.320 -0.000 0.000 0.214 412 A C 1.326 178.454 177.584 -0.761 0.000 1.183 412 A CA 1.138 52.765 52.037 -0.683 0.000 0.622 412 A CB -0.310 18.107 19.000 -0.971 0.000 0.824 412 A HN 0.487 nan 8.150 nan 0.000 0.444 413 Y N -1.261 119.008 120.300 -0.051 0.000 2.641 413 Y HA 0.298 4.848 4.550 -0.000 0.000 0.248 413 Y C 0.541 176.449 175.900 0.013 0.000 1.170 413 Y CA -0.821 57.267 58.100 -0.019 0.000 1.201 413 Y CB -0.130 38.313 38.460 -0.029 0.000 1.232 413 Y HN 0.282 nan 8.280 nan 0.000 0.537 414 N N 1.322 120.092 118.700 0.117 0.000 2.708 414 N HA -0.222 4.518 4.740 -0.000 0.000 0.249 414 N C -0.757 174.820 175.510 0.112 0.000 1.097 414 N CA 0.810 53.962 53.050 0.169 0.000 0.710 414 N CB -0.759 37.943 38.487 0.358 0.000 1.032 414 N HN 0.500 nan 8.380 nan 0.000 0.551 415 K N 0.592 120.957 120.400 -0.058 0.000 2.263 415 K HA 0.283 4.603 4.320 -0.000 0.000 0.282 415 K C -0.305 176.179 176.600 -0.193 0.000 1.089 415 K CA -0.059 56.212 56.287 -0.026 0.000 0.907 415 K CB 0.333 32.820 32.500 -0.021 0.000 1.148 415 K HN 0.003 nan 8.250 nan 0.000 0.470 416 F N 1.240 121.176 119.950 -0.023 0.000 2.422 416 F HA 0.319 4.846 4.527 -0.000 0.000 0.333 416 F C 0.956 176.752 175.800 -0.007 0.000 1.095 416 F CA -0.173 57.805 58.000 -0.037 0.000 1.038 416 F CB 1.672 40.642 39.000 -0.051 0.000 1.156 416 F HN 0.514 nan 8.300 nan 0.000 0.483 417 S N 2.553 118.354 115.700 0.168 0.000 2.757 417 S HA 0.392 4.862 4.470 -0.000 0.000 0.285 417 S C 0.213 174.900 174.600 0.145 0.000 1.196 417 S CA -0.799 57.474 58.200 0.121 0.000 0.856 417 S CB 0.911 64.145 63.200 0.056 0.000 1.212 417 S HN 0.453 nan 8.310 nan 0.000 0.516 418 I N 1.325 121.972 120.570 0.128 0.000 2.361 418 I HA -0.035 4.135 4.170 -0.000 0.000 0.251 418 I C 1.777 177.986 176.117 0.153 0.000 1.133 418 I CA 1.525 62.933 61.300 0.180 0.000 1.413 418 I CB -0.860 37.231 38.000 0.152 0.000 1.073 418 I HN 0.606 nan 8.210 nan 0.000 0.424 419 K N 0.497 120.941 120.400 0.073 0.000 2.288 419 K HA -0.025 4.295 4.320 -0.000 0.000 0.201 419 K C 2.111 178.766 176.600 0.091 0.000 1.048 419 K CA 1.262 57.568 56.287 0.032 0.000 0.956 419 K CB -0.331 32.172 32.500 0.005 0.000 0.746 419 K HN 0.477 nan 8.250 nan 0.000 0.461 420 S N 0.931 116.691 115.700 0.100 0.000 2.414 420 S HA -0.080 4.390 4.470 -0.000 0.000 0.227 420 S C 1.449 176.201 174.600 0.254 0.000 1.022 420 S CA 0.797 59.059 58.200 0.103 0.000 0.958 420 S CB -0.066 63.121 63.200 -0.021 0.000 0.797 420 S HN 0.104 nan 8.310 nan 0.000 0.493 421 D N 1.723 122.300 120.400 0.295 0.000 2.178 421 D HA -0.002 4.638 4.640 -0.000 0.000 0.202 421 D C 2.051 178.647 176.300 0.493 0.000 0.974 421 D CA 0.777 55.024 54.000 0.412 0.000 0.841 421 D CB -0.403 40.681 40.800 0.473 0.000 0.953 421 D HN 0.319 nan 8.370 nan 0.000 0.478 422 V N 0.874 120.940 119.914 0.253 0.000 2.407 422 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 422 V C 2.119 178.361 176.094 0.246 0.000 1.055 422 V CA 1.121 63.410 62.300 -0.018 0.000 1.049 422 V CB -0.373 31.261 31.823 -0.315 0.000 0.662 422 V HN 0.393 nan 8.190 nan 0.000 0.455 423 W N 1.260 122.648 121.300 0.147 0.000 2.379 423 W HA -0.155 4.505 4.660 -0.000 0.000 0.307 423 W C 2.458 179.193 176.519 0.360 0.000 1.200 423 W CA 1.982 59.476 57.345 0.247 0.000 1.297 423 W CB -0.476 29.095 29.460 0.186 0.000 1.140 423 W HN 0.283 nan 8.180 nan 0.000 0.507 424 A N 0.239 123.477 122.820 0.697 0.000 1.978 424 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 424 A C 1.885 179.782 177.584 0.522 0.000 1.170 424 A CA 1.626 54.047 52.037 0.640 0.000 0.636 424 A CB -1.495 17.827 19.000 0.537 0.000 0.810 424 A HN 0.387 nan 8.150 nan 0.000 0.448 425 F N 1.130 121.281 119.950 0.334 0.000 2.146 425 F HA 0.019 4.546 4.527 -0.000 0.000 0.298 425 F C 2.278 178.171 175.800 0.154 0.000 1.096 425 F CA 1.326 59.490 58.000 0.273 0.000 1.275 425 F CB -0.751 38.481 39.000 0.387 0.000 1.008 425 F HN 0.198 nan 8.300 nan 0.000 0.480 426 G N 0.017 108.807 108.800 -0.018 0.000 2.442 426 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.219 426 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.219 426 G C 1.707 176.534 174.900 -0.121 0.000 1.141 426 G CA 1.325 46.150 45.100 -0.459 0.000 0.763 426 G HN 0.352 nan 8.290 nan 0.000 0.554 427 V N 0.704 120.790 119.914 0.286 0.000 2.453 427 V HA -0.081 4.039 4.120 -0.000 0.000 0.247 427 V C 2.613 178.848 176.094 0.236 0.000 1.048 427 V CA 1.392 63.876 62.300 0.307 0.000 1.049 427 V CB -0.407 31.423 31.823 0.011 0.000 0.672 427 V HN 0.358 nan 8.190 nan 0.000 0.457 428 L N -0.228 121.107 121.223 0.187 0.000 2.079 428 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 428 L C 2.127 178.962 176.870 -0.058 0.000 1.081 428 L CA 1.782 56.701 54.840 0.131 0.000 0.752 428 L CB -0.660 41.430 42.059 0.052 0.000 0.896 428 L HN 0.201 nan 8.230 nan 0.000 0.433 429 L N -2.137 118.937 121.223 -0.249 0.000 2.093 429 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 429 L C 2.370 179.218 176.870 -0.037 0.000 1.085 429 L CA 1.607 56.303 54.840 -0.240 0.000 0.755 429 L CB -0.525 41.345 42.059 -0.314 0.000 0.904 429 L HN 0.520 nan 8.230 nan 0.000 0.435 430 W N 1.213 122.464 121.300 -0.082 0.000 2.388 430 W HA -0.182 4.478 4.660 -0.000 0.000 0.294 430 W C 2.373 178.876 176.519 -0.026 0.000 1.212 430 W CA 1.484 58.828 57.345 -0.002 0.000 1.271 430 W CB 0.082 29.600 29.460 0.098 0.000 1.126 430 W HN 0.107 nan 8.180 nan 0.000 0.535 431 E N 0.077 120.410 120.200 0.222 0.000 2.051 431 E HA -0.246 4.104 4.350 -0.000 0.000 0.192 431 E C 2.117 178.660 176.600 -0.095 0.000 0.991 431 E CA 1.813 58.286 56.400 0.121 0.000 0.799 431 E CB -0.536 29.324 29.700 0.267 0.000 0.748 431 E HN 0.358 nan 8.360 nan 0.000 0.449 432 I N 1.262 121.762 120.570 -0.117 0.000 2.226 432 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 432 I C 2.593 178.476 176.117 -0.389 0.000 1.100 432 I CA 0.882 62.050 61.300 -0.220 0.000 1.374 432 I CB -0.347 37.542 38.000 -0.185 0.000 1.057 432 I HN 0.065 nan 8.210 nan 0.000 0.413 433 A N 0.647 123.261 122.820 -0.344 0.000 1.972 433 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 433 A C 2.285 179.602 177.584 -0.446 0.000 1.169 433 A CA 2.321 54.131 52.037 -0.379 0.000 0.635 433 A CB -0.996 17.821 19.000 -0.306 0.000 0.810 433 A HN 0.540 nan 8.150 nan 0.000 0.446 434 T N -6.890 107.357 114.554 -0.512 0.000 3.086 434 T HA 0.209 4.559 4.350 -0.000 0.000 0.250 434 T C 0.288 174.938 174.700 -0.083 0.000 1.074 434 T CA 0.385 62.245 62.100 -0.400 0.000 0.988 434 T CB -0.537 67.874 68.868 -0.762 0.000 0.988 434 T HN 0.582 nan 8.240 nan 0.000 0.530 435 Y N 0.850 121.049 120.300 -0.168 0.000 3.790 435 Y HA -0.082 4.468 4.550 -0.000 0.000 0.226 435 Y C 1.387 177.257 175.900 -0.050 0.000 1.257 435 Y CA 0.786 58.828 58.100 -0.097 0.000 1.765 435 Y CB -1.921 36.478 38.460 -0.100 0.000 1.552 435 Y HN 0.699 nan 8.280 nan 0.000 0.650 436 G N -1.074 107.760 108.800 0.057 0.000 2.134 436 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.209 436 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.209 436 G C 0.254 175.240 174.900 0.143 0.000 0.993 436 G CA -0.068 45.103 45.100 0.119 0.000 0.669 436 G HN 0.372 nan 8.290 nan 0.000 0.519 437 M N 1.226 120.884 119.600 0.096 0.000 2.240 437 M HA 0.350 4.830 4.480 -0.000 0.000 0.333 437 M C 0.881 177.401 176.300 0.368 0.000 1.110 437 M CA 0.150 55.556 55.300 0.176 0.000 1.173 437 M CB 0.750 33.400 32.600 0.084 0.000 1.458 437 M HN 0.170 nan 8.290 nan 0.000 0.458 438 S N 2.683 118.577 115.700 0.323 0.000 2.564 438 S HA 0.283 4.753 4.470 -0.000 0.000 0.278 438 S C -2.267 172.451 174.600 0.197 0.000 1.333 438 S CA -1.084 57.284 58.200 0.281 0.000 1.048 438 S CB 0.176 63.500 63.200 0.206 0.000 0.900 438 S HN 0.372 nan 8.310 nan 0.000 0.505 439 P HA 0.144 nan 4.420 nan 0.000 0.271 439 P C -0.784 176.286 177.300 -0.384 0.000 1.218 439 P CA -0.208 62.506 63.100 -0.644 0.000 0.780 439 P CB -0.084 31.123 31.700 -0.822 0.000 0.901 440 Y N -0.255 119.697 120.300 -0.580 0.000 2.981 440 Y HA -0.179 4.371 4.550 -0.000 0.000 0.204 440 Y C -1.467 174.348 175.900 -0.141 0.000 1.265 440 Y CA -0.425 57.496 58.100 -0.298 0.000 0.941 440 Y CB -2.164 36.152 38.460 -0.240 0.000 1.254 440 Y HN 0.369 nan 8.280 nan 0.000 0.469 441 P HA 0.164 nan 4.420 nan 0.000 0.266 441 P C 1.198 178.537 177.300 0.065 0.000 1.215 441 P CA 1.679 64.822 63.100 0.072 0.000 0.763 441 P CB 1.334 33.111 31.700 0.128 0.000 0.806 442 G N 3.643 112.477 108.800 0.056 0.000 2.258 442 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.233 442 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.233 442 G C 0.189 175.098 174.900 0.016 0.000 1.006 442 G CA -0.238 44.884 45.100 0.037 0.000 0.620 442 G HN 0.517 nan 8.290 nan 0.000 0.511 443 I N 2.615 123.195 120.570 0.017 0.000 2.496 443 I HA 0.251 4.421 4.170 -0.000 0.000 0.285 443 I C -0.365 175.735 176.117 -0.027 0.000 1.080 443 I CA -0.620 60.665 61.300 -0.025 0.000 1.404 443 I CB 0.675 38.651 38.000 -0.040 0.000 1.403 443 I HN 0.016 nan 8.210 nan 0.000 0.539 444 D N 6.928 127.303 120.400 -0.042 0.000 2.351 444 D HA 0.131 4.771 4.640 -0.000 0.000 0.251 444 D C 1.344 177.617 176.300 -0.045 0.000 1.137 444 D CA -0.239 53.743 54.000 -0.029 0.000 0.879 444 D CB 1.589 42.376 40.800 -0.022 0.000 1.181 444 D HN 0.430 nan 8.370 nan 0.000 0.448 445 L N 1.755 122.964 121.223 -0.024 0.000 2.103 445 L HA -0.316 4.024 4.340 -0.000 0.000 0.215 445 L C 2.365 179.220 176.870 -0.024 0.000 1.080 445 L CA 1.659 56.484 54.840 -0.025 0.000 0.764 445 L CB -0.776 41.294 42.059 0.018 0.000 0.890 445 L HN 0.395 nan 8.230 nan 0.000 0.435 446 S N -1.342 114.349 115.700 -0.015 0.000 2.469 446 S HA -0.149 4.321 4.470 -0.000 0.000 0.238 446 S C 1.736 176.327 174.600 -0.016 0.000 0.998 446 S CA 0.683 58.878 58.200 -0.009 0.000 0.957 446 S CB -0.104 63.091 63.200 -0.008 0.000 0.764 446 S HN 0.478 nan 8.310 nan 0.000 0.514 447 Q N 0.423 120.194 119.800 -0.047 0.000 2.352 447 Q HA 0.296 4.636 4.340 -0.000 0.000 0.212 447 Q C 2.207 178.151 176.000 -0.095 0.000 0.888 447 Q CA 0.260 56.023 55.803 -0.066 0.000 0.934 447 Q CB -0.276 28.402 28.738 -0.099 0.000 1.093 447 Q HN 0.499 nan 8.270 nan 0.000 0.523 448 V N 0.892 120.730 119.914 -0.127 0.000 2.231 448 V HA -0.331 3.789 4.120 -0.000 0.000 0.250 448 V C 2.068 178.102 176.094 -0.101 0.000 1.058 448 V CA 2.294 64.464 62.300 -0.216 0.000 1.022 448 V CB -0.828 30.835 31.823 -0.266 0.000 0.640 448 V HN 0.288 nan 8.190 nan 0.000 0.445 449 Y N 0.797 121.042 120.300 -0.091 0.000 2.070 449 Y HA -0.300 4.250 4.550 -0.000 0.000 0.280 449 Y C 2.778 178.702 175.900 0.040 0.000 1.148 449 Y CA 2.459 60.553 58.100 -0.009 0.000 1.125 449 Y CB -0.338 38.119 38.460 -0.005 0.000 0.975 449 Y HN 0.364 nan 8.280 nan 0.000 0.492 450 E N -0.097 120.166 120.200 0.105 0.000 2.085 450 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 450 E C 2.184 178.735 176.600 -0.081 0.000 0.994 450 E CA 1.603 58.009 56.400 0.011 0.000 0.801 450 E CB -0.359 29.364 29.700 0.039 0.000 0.743 450 E HN 0.588 nan 8.360 nan 0.000 0.453 451 L N 0.451 121.627 121.223 -0.077 0.000 2.017 451 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 451 L C 2.632 179.516 176.870 0.024 0.000 1.073 451 L CA 1.049 55.853 54.840 -0.060 0.000 0.745 451 L CB -0.408 41.558 42.059 -0.156 0.000 0.894 451 L HN 0.273 nan 8.230 nan 0.000 0.432 452 L N -0.456 120.774 121.223 0.012 0.000 2.083 452 L HA -0.237 4.102 4.340 -0.000 0.000 0.209 452 L C 2.588 179.446 176.870 -0.020 0.000 1.083 452 L CA 1.313 56.228 54.840 0.125 0.000 0.752 452 L CB -0.506 41.667 42.059 0.190 0.000 0.899 452 L HN 0.367 nan 8.230 nan 0.000 0.433 453 E N 0.898 120.911 120.200 -0.312 0.000 2.110 453 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 453 E C 1.263 177.550 176.600 -0.521 0.000 0.988 453 E CA 1.101 57.032 56.400 -0.782 0.000 0.804 453 E CB 0.197 29.571 29.700 -0.544 0.000 0.745 453 E HN 0.373 nan 8.360 nan 0.000 0.458 454 K N 0.698 120.951 120.400 -0.246 0.000 2.596 454 K HA 0.027 4.347 4.320 -0.000 0.000 0.211 454 K C -0.652 175.906 176.600 -0.071 0.000 1.046 454 K CA 0.315 56.513 56.287 -0.149 0.000 1.202 454 K CB 0.501 32.952 32.500 -0.082 0.000 0.925 454 K HN 0.083 nan 8.250 nan 0.000 0.486 455 D N -0.335 120.016 120.400 -0.081 0.000 3.041 455 D HA -0.248 4.392 4.640 -0.000 0.000 0.220 455 D C -0.572 175.767 176.300 0.065 0.000 1.157 455 D CA 0.969 54.971 54.000 0.004 0.000 0.876 455 D CB -1.570 39.220 40.800 -0.017 0.000 1.107 455 D HN 0.396 nan 8.370 nan 0.000 0.422 456 Y N 1.292 121.588 120.300 -0.008 0.000 2.359 456 Y HA 0.380 4.929 4.550 -0.000 0.000 0.330 456 Y C 0.484 176.399 175.900 0.025 0.000 1.143 456 Y CA 0.197 58.303 58.100 0.009 0.000 1.318 456 Y CB 0.590 39.048 38.460 -0.004 0.000 1.234 456 Y HN -0.174 nan 8.280 nan 0.000 0.522 457 R N 6.289 126.374 120.500 -0.692 0.000 2.651 457 R HA 0.298 4.638 4.340 -0.000 0.000 0.278 457 R C -0.897 174.987 176.300 -0.693 0.000 1.010 457 R CA -1.043 54.752 56.100 -0.509 0.000 0.896 457 R CB 1.860 32.038 30.300 -0.203 0.000 1.211 457 R HN 0.878 nan 8.270 nan 0.000 0.456 458 M N 2.573 121.756 119.600 -0.694 0.000 2.245 458 M HA -0.040 4.440 4.480 -0.000 0.000 0.335 458 M C 1.102 177.366 176.300 -0.061 0.000 1.155 458 M CA 1.011 55.979 55.300 -0.554 0.000 1.055 458 M CB 0.146 32.116 32.600 -1.049 0.000 1.670 458 M HN 0.424 nan 8.290 nan 0.000 0.447 459 E N 2.956 123.163 120.200 0.012 0.000 2.374 459 E HA 0.214 4.564 4.350 -0.000 0.000 0.260 459 E C -0.387 176.229 176.600 0.026 0.000 1.101 459 E CA -0.867 55.565 56.400 0.053 0.000 0.907 459 E CB 0.696 30.392 29.700 -0.005 0.000 1.014 459 E HN 0.565 nan 8.360 nan 0.000 0.427 460 R N 2.074 122.227 120.500 -0.578 0.000 2.446 460 R HA 0.091 4.431 4.340 -0.000 0.000 0.325 460 R C -2.064 174.084 176.300 -0.255 0.000 0.997 460 R CA -1.062 54.555 56.100 -0.806 0.000 1.010 460 R CB -0.109 29.486 30.300 -1.174 0.000 0.946 460 R HN 0.367 nan 8.270 nan 0.000 0.422 461 P HA -0.071 nan 4.420 nan 0.000 0.268 461 P C -0.963 176.249 177.300 -0.148 0.000 1.208 461 P CA -0.084 62.914 63.100 -0.171 0.000 0.777 461 P CB 0.570 32.037 31.700 -0.389 0.000 0.875 462 E N 1.464 121.598 120.200 -0.110 0.000 2.465 462 E HA 0.261 4.611 4.350 -0.000 0.000 0.260 462 E C 1.357 177.916 176.600 -0.069 0.000 0.980 462 E CA 1.566 57.919 56.400 -0.078 0.000 0.927 462 E CB -0.658 29.011 29.700 -0.053 0.000 0.934 462 E HN 0.676 nan 8.360 nan 0.000 0.459 463 G N 3.127 111.892 108.800 -0.058 0.000 2.179 463 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.260 463 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.260 463 G C 0.418 175.290 174.900 -0.047 0.000 0.977 463 G CA 0.125 45.202 45.100 -0.039 0.000 0.641 463 G HN 0.788 nan 8.290 nan 0.000 0.533 464 C N 3.980 123.236 119.300 -0.073 0.000 2.482 464 C HA 0.625 5.085 4.460 -0.000 0.000 0.378 464 C C -1.009 173.961 174.990 -0.034 0.000 1.284 464 C CA -1.808 57.173 59.018 -0.063 0.000 1.826 464 C CB 0.231 27.921 27.740 -0.082 0.000 2.473 464 C HN 0.459 nan 8.230 nan 0.000 0.562 465 P HA 0.103 nan 4.420 nan 0.000 0.268 465 P C 0.500 177.816 177.300 0.026 0.000 1.204 465 P CA 0.487 63.588 63.100 0.002 0.000 0.768 465 P CB 0.585 32.289 31.700 0.007 0.000 0.842 466 E N 2.454 122.668 120.200 0.022 0.000 2.086 466 E HA -0.255 4.095 4.350 -0.000 0.000 0.200 466 E C 1.739 178.371 176.600 0.053 0.000 1.012 466 E CA 1.576 58.011 56.400 0.058 0.000 0.812 466 E CB -0.277 29.442 29.700 0.032 0.000 0.743 466 E HN 0.533 nan 8.360 nan 0.000 0.453 467 K N 0.454 120.858 120.400 0.007 0.000 2.113 467 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 467 K C 2.110 178.669 176.600 -0.069 0.000 1.047 467 K CA 1.337 57.602 56.287 -0.036 0.000 0.928 467 K CB 0.003 32.479 32.500 -0.041 0.000 0.716 467 K HN 0.015 nan 8.250 nan 0.000 0.446 468 V N -0.193 119.711 119.914 -0.016 0.000 2.488 468 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 468 V C 1.856 177.937 176.094 -0.022 0.000 1.046 468 V CA 1.278 63.568 62.300 -0.017 0.000 1.053 468 V CB -0.512 31.367 31.823 0.094 0.000 0.679 468 V HN 0.278 nan 8.190 nan 0.000 0.458 469 Y N 1.590 121.834 120.300 -0.094 0.000 2.181 469 Y HA -0.203 4.347 4.550 -0.000 0.000 0.288 469 Y C 2.452 178.264 175.900 -0.146 0.000 1.146 469 Y CA 1.852 59.891 58.100 -0.102 0.000 1.164 469 Y CB -0.226 38.208 38.460 -0.043 0.000 0.982 469 Y HN 0.371 nan 8.280 nan 0.000 0.515 470 E N -0.390 119.721 120.200 -0.148 0.000 2.085 470 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 470 E C 2.031 178.449 176.600 -0.304 0.000 0.994 470 E CA 1.433 57.697 56.400 -0.226 0.000 0.801 470 E CB -0.405 29.226 29.700 -0.114 0.000 0.743 470 E HN 0.380 nan 8.360 nan 0.000 0.453 471 L N 0.441 121.493 121.223 -0.286 0.000 2.141 471 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 471 L C 2.187 178.806 176.870 -0.418 0.000 1.094 471 L CA 1.457 56.111 54.840 -0.310 0.000 0.763 471 L CB -0.176 41.681 42.059 -0.336 0.000 0.908 471 L HN 0.182 nan 8.230 nan 0.000 0.437 472 M N -1.541 117.735 119.600 -0.540 0.000 2.099 472 M HA -0.186 4.294 4.480 -0.000 0.000 0.262 472 M C 2.225 177.773 176.300 -1.254 0.000 1.067 472 M CA 1.416 56.142 55.300 -0.957 0.000 1.124 472 M CB -0.145 31.949 32.600 -0.843 0.000 1.353 472 M HN 0.137 nan 8.290 nan 0.000 0.410 473 R N 0.040 120.028 120.500 -0.854 0.000 2.120 473 R HA -0.028 4.312 4.340 -0.000 0.000 0.234 473 R C 2.085 178.181 176.300 -0.340 0.000 1.123 473 R CA 1.488 57.283 56.100 -0.508 0.000 0.975 473 R CB -1.261 28.771 30.300 -0.447 0.000 0.866 473 R HN 0.465 nan 8.270 nan 0.000 0.446 474 A N 0.253 122.863 122.820 -0.350 0.000 1.969 474 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 474 A C 2.427 179.878 177.584 -0.221 0.000 1.169 474 A CA 1.337 53.240 52.037 -0.223 0.000 0.635 474 A CB -0.676 18.203 19.000 -0.202 0.000 0.810 474 A HN 0.381 nan 8.150 nan 0.000 0.445 475 C N -2.303 116.764 119.300 -0.388 0.000 2.456 475 C HA -0.039 4.421 4.460 -0.000 0.000 0.279 475 C C 1.311 176.131 174.990 -0.283 0.000 1.427 475 C CA -0.292 58.516 59.018 -0.350 0.000 1.778 475 C CB -1.415 26.032 27.740 -0.489 0.000 1.842 475 C HN 0.806 nan 8.230 nan 0.000 0.531 476 W N 0.911 121.957 121.300 -0.423 0.000 3.194 476 W HA 0.302 4.962 4.660 -0.000 0.000 0.408 476 W C 0.403 176.860 176.519 -0.104 0.000 1.072 476 W CA -0.568 56.331 57.345 -0.744 0.000 1.953 476 W CB -0.994 27.904 29.460 -0.937 0.000 1.091 476 W HN 0.361 nan 8.180 nan 0.000 0.699 477 Q N 0.155 120.094 119.800 0.232 0.000 2.337 477 Q HA -0.097 4.243 4.340 -0.000 0.000 0.270 477 Q C 1.474 177.730 176.000 0.426 0.000 1.002 477 Q CA 0.066 56.032 55.803 0.273 0.000 0.888 477 Q CB 1.079 29.906 28.738 0.148 0.000 1.222 477 Q HN 0.333 nan 8.270 nan 0.000 0.400 478 W N 3.548 124.989 121.300 0.236 0.000 2.335 478 W HA -0.187 4.473 4.660 -0.000 0.000 0.311 478 W C 0.351 176.941 176.519 0.118 0.000 1.213 478 W CA 1.159 58.613 57.345 0.182 0.000 1.274 478 W CB 0.264 29.779 29.460 0.091 0.000 1.148 478 W HN 0.583 nan 8.180 nan 0.000 0.498 479 N N 1.372 120.184 118.700 0.186 0.000 2.408 479 N HA 0.065 4.805 4.740 -0.000 0.000 0.257 479 N C -1.349 174.176 175.510 0.026 0.000 1.064 479 N CA -1.887 51.201 53.050 0.064 0.000 0.952 479 N CB 1.189 39.751 38.487 0.125 0.000 1.093 479 N HN -0.122 nan 8.380 nan 0.000 0.490 480 P HA -0.214 nan 4.420 nan 0.000 0.217 480 P C 0.935 178.233 177.300 -0.002 0.000 1.151 480 P CA 1.444 64.533 63.100 -0.018 0.000 0.849 480 P CB 0.079 31.744 31.700 -0.059 0.000 0.787 481 S N -0.914 114.784 115.700 -0.003 0.000 2.453 481 S HA -0.117 4.353 4.470 -0.000 0.000 0.231 481 S C 1.396 175.998 174.600 0.004 0.000 1.005 481 S CA 1.171 59.369 58.200 -0.003 0.000 0.949 481 S CB -1.121 62.078 63.200 -0.002 0.000 0.774 481 S HN 0.046 nan 8.310 nan 0.000 0.510 482 D N 1.391 121.804 120.400 0.022 0.000 2.347 482 D HA 0.120 4.760 4.640 -0.000 0.000 0.215 482 D C 0.683 176.987 176.300 0.008 0.000 0.976 482 D CA 0.412 54.427 54.000 0.025 0.000 0.884 482 D CB -0.002 40.833 40.800 0.058 0.000 0.915 482 D HN 0.478 nan 8.370 nan 0.000 0.526 483 R N 1.406 121.908 120.500 0.003 0.000 2.441 483 R HA 0.306 4.646 4.340 -0.000 0.000 0.284 483 R C -2.182 174.075 176.300 -0.072 0.000 1.070 483 R CA -1.421 54.662 56.100 -0.030 0.000 1.047 483 R CB 0.420 30.715 30.300 -0.009 0.000 1.016 483 R HN 0.058 nan 8.270 nan 0.000 0.477 484 P HA 0.023 nan 4.420 nan 0.000 0.276 484 P C -0.625 176.567 177.300 -0.181 0.000 1.252 484 P CA -0.426 62.603 63.100 -0.119 0.000 0.802 484 P CB 1.102 32.729 31.700 -0.121 0.000 1.035 485 S N 0.128 115.745 115.700 -0.138 0.000 2.645 485 S HA 0.240 4.710 4.470 -0.000 0.000 0.266 485 S C 0.997 175.490 174.600 -0.178 0.000 1.258 485 S CA -0.355 57.755 58.200 -0.151 0.000 0.990 485 S CB -0.101 63.078 63.200 -0.036 0.000 0.967 485 S HN 0.236 nan 8.310 nan 0.000 0.556 486 F N 0.553 120.471 119.950 -0.054 0.000 2.407 486 F HA 0.134 4.661 4.527 -0.000 0.000 0.299 486 F C 2.614 178.397 175.800 -0.028 0.000 1.097 486 F CA 0.825 58.767 58.000 -0.097 0.000 1.422 486 F CB -1.008 37.908 39.000 -0.141 0.000 1.067 486 F HN 0.770 nan 8.300 nan 0.000 0.539 487 A N -0.096 122.818 122.820 0.156 0.000 1.898 487 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 487 A C 2.138 179.794 177.584 0.119 0.000 1.181 487 A CA 1.583 53.701 52.037 0.135 0.000 0.620 487 A CB -0.614 18.440 19.000 0.090 0.000 0.819 487 A HN 0.389 nan 8.150 nan 0.000 0.442 488 E N -0.337 119.896 120.200 0.055 0.000 2.150 488 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 488 E C 1.836 178.444 176.600 0.013 0.000 0.985 488 E CA 0.983 57.394 56.400 0.018 0.000 0.814 488 E CB -0.231 29.454 29.700 -0.024 0.000 0.752 488 E HN 0.689 nan 8.360 nan 0.000 0.466 489 I N 0.459 121.045 120.570 0.027 0.000 2.252 489 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 489 I C 2.551 178.770 176.117 0.171 0.000 1.102 489 I CA 1.223 62.548 61.300 0.042 0.000 1.385 489 I CB -0.258 37.771 38.000 0.048 0.000 1.064 489 I HN 0.153 nan 8.210 nan 0.000 0.414 490 H N 0.883 120.036 119.070 0.138 0.000 2.353 490 H HA -0.244 4.312 4.556 -0.000 0.000 0.300 490 H C 2.161 177.577 175.328 0.147 0.000 1.090 490 H CA 2.021 58.174 56.048 0.175 0.000 1.327 490 H CB -0.045 29.781 29.762 0.107 0.000 1.383 490 H HN 0.181 nan 8.280 nan 0.000 0.508 491 Q N 0.412 120.241 119.800 0.048 0.000 2.096 491 Q HA -0.099 4.241 4.340 -0.000 0.000 0.204 491 Q C 2.346 178.321 176.000 -0.040 0.000 0.982 491 Q CA 1.975 57.766 55.803 -0.020 0.000 0.850 491 Q CB -0.714 28.041 28.738 0.027 0.000 0.901 491 Q HN 0.565 nan 8.270 nan 0.000 0.422 492 A N -0.696 122.095 122.820 -0.048 0.000 1.873 492 A HA -0.116 4.203 4.320 -0.000 0.000 0.215 492 A C 1.873 179.410 177.584 -0.079 0.000 1.186 492 A CA 1.415 53.386 52.037 -0.111 0.000 0.616 492 A CB -0.929 17.936 19.000 -0.225 0.000 0.823 492 A HN 0.459 nan 8.150 nan 0.000 0.442 493 F N 0.005 119.966 119.950 0.018 0.000 2.234 493 F HA -0.065 4.462 4.527 -0.000 0.000 0.299 493 F C 2.313 178.165 175.800 0.085 0.000 1.087 493 F CA 1.479 59.526 58.000 0.077 0.000 1.340 493 F CB -0.299 38.760 39.000 0.098 0.000 1.031 493 F HN 0.413 nan 8.300 nan 0.000 0.500 494 E N -0.637 119.610 120.200 0.079 0.000 2.208 494 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 494 E C 1.856 178.534 176.600 0.131 0.000 0.988 494 E CA 1.358 57.761 56.400 0.005 0.000 0.828 494 E CB 0.044 29.605 29.700 -0.231 0.000 0.763 494 E HN 0.272 nan 8.360 nan 0.000 0.478 495 T N 0.710 115.319 114.554 0.092 0.000 2.812 495 T HA -0.042 4.308 4.350 -0.000 0.000 0.264 495 T C 1.451 176.216 174.700 0.108 0.000 1.042 495 T CA 0.906 63.051 62.100 0.075 0.000 1.140 495 T CB -0.053 68.829 68.868 0.023 0.000 0.870 495 T HN 0.199 nan 8.240 nan 0.000 0.445 496 M N 0.146 119.831 119.600 0.141 0.000 2.793 496 M HA 0.180 4.660 4.480 -0.000 0.000 0.215 496 M C 0.278 176.634 176.300 0.093 0.000 1.087 496 M CA 0.704 56.069 55.300 0.108 0.000 1.033 496 M CB -0.312 32.374 32.600 0.145 0.000 1.760 496 M HN 0.214 nan 8.290 nan 0.000 0.514 497 F N -1.713 118.271 119.950 0.056 0.000 1.952 497 F HA 0.311 4.838 4.527 -0.000 0.000 0.219 497 F C 0.324 176.144 175.800 0.032 0.000 1.272 497 F CA -0.236 57.797 58.000 0.054 0.000 1.255 497 F CB 0.300 39.345 39.000 0.075 0.000 1.971 497 F HN -0.027 nan 8.300 nan 0.000 0.130 498 Q N 0.000 119.991 119.800 0.318 0.000 2.315 498 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 498 Q CA 0.000 55.901 55.803 0.164 0.000 1.022 498 Q CB 0.000 28.799 28.738 0.102 0.000 1.108 498 Q HN 0.000 nan 8.270 nan 0.000 0.481