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 3e20_1_K DATA FIRST_RESID 5 DATA SEQUENCE AEKAIEIWKI RRLVKXXXXX XXXXXXXXTL IIPXXXXXXX YSNMLAEEXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXS TRERLXXXXX XXXXGLVIXX XXXXXXXXXX DATA SEQUENCE XXXXXDFXXX XXXXXXXXXX XXXXXTEALA ELLXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXN VKYVQEKKLI QRFFDEISLD SGKYCFGVVD DATA SEQUENCE TMNALQEGAV ETLLCFADLD MIRYXXXXXX XXXXITYMTK EQEEKDSXXX DATA SEQUENCE XXXXXXXXXX XXXXSSMLLS EWLAEHYKDY GANLEFVSDR SQEGMQFVKG DATA SEQUENCE FGGIGAVMRY QLDLSMLDPE SDE 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.586 177.584 0.004 0.000 1.274 5 A CA 0.000 52.021 52.037 -0.026 0.000 0.836 5 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 6 E N 0.785 120.996 120.200 0.018 0.000 2.651 6 E HA 0.171 4.521 4.350 0.000 0.000 0.236 6 E C 0.447 177.069 176.600 0.037 0.000 1.422 6 E CA 0.736 57.162 56.400 0.043 0.000 1.534 6 E CB -0.085 29.640 29.700 0.042 0.000 1.381 6 E HN 0.465 nan 8.360 nan 0.000 0.435 7 K N -0.830 119.591 120.400 0.034 0.000 3.055 7 K HA 0.123 4.443 4.320 0.000 0.000 0.190 7 K C 1.273 177.894 176.600 0.035 0.000 1.786 7 K CA 0.516 56.821 56.287 0.029 0.000 1.423 7 K CB -0.337 32.174 32.500 0.017 0.000 2.075 7 K HN 0.082 nan 8.250 nan 0.000 0.629 8 A N 1.364 124.204 122.820 0.033 0.000 2.238 8 A HA 0.115 4.435 4.320 0.000 0.000 0.208 8 A C 1.613 179.257 177.584 0.099 0.000 1.177 8 A CA 0.357 52.421 52.037 0.046 0.000 0.804 8 A CB -0.352 18.661 19.000 0.022 0.000 0.823 8 A HN 0.385 nan 8.150 nan 0.000 0.482 9 I N -0.471 120.160 120.570 0.102 0.000 2.617 9 I HA -0.084 4.086 4.170 0.000 0.000 0.256 9 I C 1.887 178.115 176.117 0.184 0.000 1.167 9 I CA 1.335 62.735 61.300 0.166 0.000 1.469 9 I CB -0.102 37.974 38.000 0.126 0.000 1.098 9 I HN 0.290 nan 8.210 nan 0.000 0.436 10 E N 0.364 120.623 120.200 0.099 0.000 2.112 10 E HA -0.065 4.285 4.350 0.000 0.000 0.190 10 E C 2.268 178.867 176.600 -0.001 0.000 0.979 10 E CA 1.239 57.659 56.400 0.034 0.000 0.814 10 E CB -0.113 29.591 29.700 0.008 0.000 0.762 10 E HN 0.523 nan 8.360 nan 0.000 0.460 11 I N 0.989 121.576 120.570 0.028 0.000 2.614 11 I HA -0.184 3.986 4.170 0.000 0.000 0.258 11 I C 2.435 178.549 176.117 -0.004 0.000 1.189 11 I CA 0.605 61.905 61.300 -0.001 0.000 1.462 11 I CB -0.361 37.647 38.000 0.012 0.000 1.092 11 I HN 0.273 nan 8.210 nan 0.000 0.442 12 W N 3.180 124.398 121.300 -0.136 0.000 2.409 12 W HA -0.138 4.522 4.660 0.000 0.000 0.299 12 W C 1.837 178.209 176.519 -0.245 0.000 1.203 12 W CA 1.000 58.203 57.345 -0.238 0.000 1.298 12 W CB -0.178 29.060 29.460 -0.370 0.000 1.127 12 W HN 0.008 nan 8.180 nan 0.000 0.528 13 K N 0.141 120.218 120.400 -0.538 0.000 2.365 13 K HA -0.121 4.199 4.320 0.000 0.000 0.199 13 K C 1.731 178.037 176.600 -0.488 0.000 1.045 13 K CA 0.845 56.748 56.287 -0.641 0.000 0.962 13 K CB 0.023 32.350 32.500 -0.288 0.000 0.759 13 K HN 0.193 nan 8.250 nan 0.000 0.469 14 I N 0.542 120.896 120.570 -0.360 0.000 2.584 14 I HA -0.095 4.075 4.170 0.000 0.000 0.255 14 I C 1.967 177.934 176.117 -0.250 0.000 1.145 14 I CA 0.967 62.107 61.300 -0.267 0.000 1.462 14 I CB -0.671 37.226 38.000 -0.172 0.000 1.102 14 I HN 0.108 nan 8.210 nan 0.000 0.433 15 R N 0.383 120.703 120.500 -0.300 0.000 2.115 15 R HA -0.020 4.320 4.340 0.000 0.000 0.230 15 R C 2.131 178.214 176.300 -0.362 0.000 1.111 15 R CA 0.586 56.522 56.100 -0.274 0.000 0.976 15 R CB -0.110 30.047 30.300 -0.238 0.000 0.870 15 R HN 0.190 nan 8.270 nan 0.000 0.445 16 R N 0.589 120.738 120.500 -0.585 0.000 2.280 16 R HA -0.017 4.323 4.340 0.000 0.000 0.207 16 R C 1.725 177.816 176.300 -0.349 0.000 1.043 16 R CA 0.494 56.241 56.100 -0.588 0.000 1.006 16 R CB -0.157 29.576 30.300 -0.946 0.000 0.885 16 R HN 0.147 nan 8.270 nan 0.000 0.467 17 L N 0.064 121.117 121.223 -0.283 0.000 2.341 17 L HA -0.066 4.274 4.340 0.000 0.000 0.214 17 L C 1.773 178.571 176.870 -0.120 0.000 1.115 17 L CA 0.867 55.602 54.840 -0.176 0.000 0.820 17 L CB 0.177 42.149 42.059 -0.145 0.000 0.944 17 L HN -0.091 nan 8.230 nan 0.000 0.452 18 V N -3.435 116.403 119.914 -0.128 0.000 3.654 18 V HA 0.208 4.328 4.120 0.000 0.000 0.204 18 V C 1.113 177.152 176.094 -0.092 0.000 1.135 18 V CA -0.080 62.168 62.300 -0.087 0.000 1.368 18 V CB -0.778 31.005 31.823 -0.068 0.000 1.519 18 V HN 0.153 nan 8.190 nan 0.000 0.496 34 L N 2.438 123.654 121.223 -0.011 0.000 2.385 34 L HA 0.908 5.248 4.340 0.000 0.000 0.273 34 L C -1.672 175.180 176.870 -0.030 0.000 0.990 34 L CA -0.853 53.983 54.840 -0.008 0.000 0.821 34 L CB 1.425 43.485 42.059 0.002 0.000 1.279 34 L HN 0.873 nan 8.230 nan 0.000 0.412 35 I N 5.739 126.299 120.570 -0.017 0.000 2.533 35 I HA 0.449 4.619 4.170 0.000 0.000 0.290 35 I C -0.879 175.231 176.117 -0.011 0.000 1.056 35 I CA -0.543 60.729 61.300 -0.046 0.000 1.057 35 I CB 2.148 40.121 38.000 -0.045 0.000 1.240 35 I HN 0.476 nan 8.210 nan 0.000 0.423 36 I N 6.935 127.465 120.570 -0.066 0.000 2.355 36 I HA 0.380 4.550 4.170 0.000 0.000 0.288 36 I C -2.003 174.057 176.117 -0.095 0.000 0.999 36 I CA -1.509 59.744 61.300 -0.079 0.000 1.163 36 I CB 1.354 39.194 38.000 -0.267 0.000 1.316 36 I HN 0.385 nan 8.210 nan 0.000 0.454 46 S N -0.176 115.576 115.700 0.087 0.000 3.756 46 S HA 0.167 4.638 4.470 0.000 0.000 0.183 46 S C -0.278 174.335 174.600 0.023 0.000 1.093 46 S CA -0.241 57.992 58.200 0.053 0.000 1.303 46 S CB -0.193 63.033 63.200 0.044 0.000 1.593 46 S HN 0.151 nan 8.310 nan 0.000 0.841 47 N N 2.450 121.156 118.700 0.010 0.000 2.484 47 N HA 0.079 4.819 4.740 0.000 0.000 0.295 47 N C 0.259 175.763 175.510 -0.010 0.000 1.240 47 N CA 0.237 53.287 53.050 -0.000 0.000 1.085 47 N CB 0.020 38.506 38.487 -0.002 0.000 1.465 47 N HN 0.506 nan 8.380 nan 0.000 0.496 48 M N 2.110 121.705 119.600 -0.009 0.000 2.583 48 M HA 0.200 4.680 4.480 0.000 0.000 0.217 48 M C -0.214 176.077 176.300 -0.016 0.000 1.655 48 M CA 0.374 55.662 55.300 -0.020 0.000 1.114 48 M CB -0.014 32.571 32.600 -0.025 0.000 1.384 48 M HN 0.189 nan 8.290 nan 0.000 0.562 49 L N 2.120 123.339 121.223 -0.008 0.000 2.449 49 L HA 0.066 4.406 4.340 0.000 0.000 0.266 49 L C 1.573 178.439 176.870 -0.006 0.000 1.321 49 L CA -0.331 54.505 54.840 -0.006 0.000 1.194 49 L CB -0.574 41.484 42.059 -0.002 0.000 1.384 49 L HN 0.321 nan 8.230 nan 0.000 0.438 50 A N 2.678 125.492 122.820 -0.009 0.000 1.841 50 A HA -0.033 4.287 4.320 0.000 0.000 0.214 50 A C 0.929 178.509 177.584 -0.007 0.000 1.195 50 A CA 1.053 53.085 52.037 -0.009 0.000 0.611 50 A CB 0.097 19.090 19.000 -0.011 0.000 0.835 50 A HN 0.607 nan 8.150 nan 0.000 0.443 51 E N 0.143 120.339 120.200 -0.007 0.000 2.432 51 E HA 0.271 4.621 4.350 0.000 0.000 0.272 51 E C -1.300 175.297 176.600 -0.005 0.000 0.937 51 E CA -0.345 56.051 56.400 -0.005 0.000 0.812 51 E CB 1.230 30.927 29.700 -0.005 0.000 1.377 51 E HN 0.473 nan 8.360 nan 0.000 0.399 75 T N 2.684 117.241 114.554 0.005 0.000 3.100 75 T HA 0.214 4.564 4.350 0.000 0.000 0.253 75 T C 1.451 176.155 174.700 0.007 0.000 1.118 75 T CA 0.187 62.290 62.100 0.005 0.000 1.058 75 T CB -0.142 68.730 68.868 0.007 0.000 0.953 75 T HN 0.332 nan 8.240 nan 0.000 0.515 76 R N 1.775 122.279 120.500 0.006 0.000 2.293 76 R HA -0.061 4.279 4.340 0.000 0.000 0.219 76 R C 1.494 177.798 176.300 0.006 0.000 1.091 76 R CA 1.118 57.222 56.100 0.006 0.000 1.004 76 R CB -0.134 30.169 30.300 0.005 0.000 0.865 76 R HN 0.651 nan 8.270 nan 0.000 0.469 77 E N -1.000 119.203 120.200 0.005 0.000 3.067 77 E HA 0.152 4.502 4.350 0.000 0.000 0.188 77 E C 0.826 177.428 176.600 0.003 0.000 0.964 77 E CA -0.425 55.978 56.400 0.004 0.000 1.286 77 E CB 0.320 30.023 29.700 0.004 0.000 1.051 77 E HN -0.079 nan 8.360 nan 0.000 0.465 78 R N 0.221 120.722 120.500 0.003 0.000 2.064 78 R HA 0.116 4.456 4.340 0.000 0.000 0.228 78 R C 0.771 177.070 176.300 -0.003 0.000 1.144 78 R CA 1.145 57.245 56.100 0.000 0.000 0.932 78 R CB -0.111 30.187 30.300 -0.002 0.000 0.833 78 R HN 0.314 nan 8.270 nan 0.000 0.429 90 L N 0.205 121.272 121.223 -0.261 0.000 2.562 90 L HA 0.688 5.028 4.340 0.000 0.000 0.266 90 L C -1.457 175.197 176.870 -0.360 0.000 0.949 90 L CA -0.762 53.889 54.840 -0.314 0.000 0.879 90 L CB 1.972 43.909 42.059 -0.203 0.000 1.278 90 L HN 0.467 nan 8.230 nan 0.000 0.404 91 V N 6.034 125.599 119.914 -0.582 0.000 2.409 91 V HA 0.550 4.670 4.120 0.000 0.000 0.291 91 V C 0.119 176.071 176.094 -0.236 0.000 1.020 91 V CA -0.232 61.798 62.300 -0.449 0.000 0.848 91 V CB 1.566 33.013 31.823 -0.627 0.000 0.990 91 V HN 0.602 nan 8.190 nan 0.000 0.430 131 E N 0.395 120.596 120.200 0.001 0.000 2.396 131 E HA 0.085 4.435 4.350 0.000 0.000 0.200 131 E C 2.132 178.735 176.600 0.005 0.000 1.023 131 E CA 1.119 57.520 56.400 0.003 0.000 0.857 131 E CB -0.536 29.166 29.700 0.003 0.000 0.775 131 E HN 0.725 nan 8.360 nan 0.000 0.525 132 A N -0.254 122.569 122.820 0.006 0.000 2.245 132 A HA -0.129 4.191 4.320 0.000 0.000 0.217 132 A C 1.558 179.151 177.584 0.015 0.000 1.171 132 A CA 1.089 53.131 52.037 0.008 0.000 0.688 132 A CB -0.059 18.944 19.000 0.006 0.000 0.781 132 A HN 0.302 nan 8.150 nan 0.000 0.479 133 L N -3.302 117.930 121.223 0.015 0.000 3.515 133 L HA 0.231 4.571 4.340 0.000 0.000 0.322 133 L C 2.121 178.995 176.870 0.007 0.000 1.225 133 L CA 0.465 55.317 54.840 0.019 0.000 1.104 133 L CB 0.132 42.209 42.059 0.029 0.000 1.506 133 L HN 0.221 nan 8.230 nan 0.000 0.624 134 A N 1.226 124.049 122.820 0.004 0.000 1.898 134 A HA -0.176 4.144 4.320 0.000 0.000 0.216 134 A C 2.051 179.637 177.584 0.004 0.000 1.181 134 A CA 1.805 53.842 52.037 -0.000 0.000 0.620 134 A CB -0.209 18.791 19.000 0.001 0.000 0.819 134 A HN 0.592 nan 8.150 nan 0.000 0.442 135 E N 0.234 120.438 120.200 0.007 0.000 2.285 135 E HA -0.021 4.329 4.350 0.000 0.000 0.194 135 E C 1.574 178.180 176.600 0.010 0.000 0.997 135 E CA 0.744 57.150 56.400 0.009 0.000 0.845 135 E CB -0.441 29.265 29.700 0.010 0.000 0.782 135 E HN 0.584 nan 8.360 nan 0.000 0.491 136 L N 1.009 122.237 121.223 0.009 0.000 2.376 136 L HA 0.049 4.389 4.340 0.000 0.000 0.219 136 L C 1.409 178.282 176.870 0.005 0.000 1.133 136 L CA 0.220 55.066 54.840 0.010 0.000 0.816 136 L CB -0.561 41.507 42.059 0.016 0.000 0.933 136 L HN 0.136 nan 8.230 nan 0.000 0.449 275 V N 0.930 120.926 119.914 0.137 0.000 2.277 275 V HA -0.359 3.761 4.120 0.000 0.000 0.255 275 V C 2.185 178.282 176.094 0.006 0.000 1.074 275 V CA 2.048 64.383 62.300 0.058 0.000 1.058 275 V CB -0.247 31.596 31.823 0.033 0.000 0.656 275 V HN 0.454 nan 8.190 nan 0.000 0.449 276 K N -0.977 119.373 120.400 -0.083 0.000 2.314 276 K HA -0.025 4.295 4.320 0.000 0.000 0.198 276 K C 1.917 178.346 176.600 -0.285 0.000 1.045 276 K CA 1.224 57.364 56.287 -0.244 0.000 0.988 276 K CB -0.466 31.801 32.500 -0.387 0.000 0.783 276 K HN 0.576 nan 8.250 nan 0.000 0.484 277 Y N 1.870 122.181 120.300 0.020 0.000 2.397 277 Y HA -0.092 4.458 4.550 0.000 0.000 0.292 277 Y C 2.538 178.445 175.900 0.012 0.000 1.115 277 Y CA 0.388 58.500 58.100 0.020 0.000 1.208 277 Y CB -0.764 37.713 38.460 0.028 0.000 1.046 277 Y HN -0.131 nan 8.280 nan 0.000 0.552 278 V N -1.221 118.788 119.914 0.158 0.000 2.332 278 V HA -0.291 3.829 4.120 0.000 0.000 0.248 278 V C 1.944 178.065 176.094 0.045 0.000 1.055 278 V CA 1.923 64.278 62.300 0.091 0.000 1.038 278 V CB -0.749 31.116 31.823 0.071 0.000 0.651 278 V HN 0.382 nan 8.190 nan 0.000 0.450 279 Q N 0.228 120.038 119.800 0.016 0.000 2.083 279 Q HA -0.200 4.141 4.340 0.000 0.000 0.198 279 Q C 2.396 178.376 176.000 -0.034 0.000 0.969 279 Q CA 1.826 57.620 55.803 -0.015 0.000 0.838 279 Q CB -0.174 28.545 28.738 -0.031 0.000 0.900 279 Q HN 0.890 nan 8.270 nan 0.000 0.436 280 E N 1.338 121.520 120.200 -0.030 0.000 2.065 280 E HA -0.258 4.092 4.350 0.000 0.000 0.201 280 E C 1.746 178.317 176.600 -0.048 0.000 1.016 280 E CA 1.649 58.022 56.400 -0.045 0.000 0.818 280 E CB 0.131 29.834 29.700 0.006 0.000 0.749 280 E HN 0.194 nan 8.360 nan 0.000 0.453 281 K N 0.487 120.896 120.400 0.015 0.000 1.973 281 K HA -0.174 4.146 4.320 0.000 0.000 0.212 281 K C 2.385 178.983 176.600 -0.004 0.000 1.047 281 K CA 1.529 57.830 56.287 0.024 0.000 0.937 281 K CB -0.269 32.274 32.500 0.070 0.000 0.721 281 K HN 0.012 nan 8.250 nan 0.000 0.440 282 K N 0.983 121.387 120.400 0.005 0.000 2.097 282 K HA -0.248 4.072 4.320 0.000 0.000 0.214 282 K C 2.170 178.751 176.600 -0.031 0.000 1.052 282 K CA 1.728 58.014 56.287 -0.000 0.000 0.932 282 K CB -0.230 32.269 32.500 -0.001 0.000 0.716 282 K HN 0.038 nan 8.250 nan 0.000 0.455 283 L N 1.121 122.301 121.223 -0.072 0.000 2.093 283 L HA -0.068 4.272 4.340 0.000 0.000 0.208 283 L C 1.939 178.712 176.870 -0.163 0.000 1.085 283 L CA 1.477 56.250 54.840 -0.112 0.000 0.755 283 L CB -0.192 41.777 42.059 -0.149 0.000 0.904 283 L HN 0.268 nan 8.230 nan 0.000 0.435 284 I N -0.871 119.557 120.570 -0.237 0.000 2.493 284 I HA -0.222 3.948 4.170 0.000 0.000 0.254 284 I C 2.271 178.217 176.117 -0.285 0.000 1.160 284 I CA 0.585 61.646 61.300 -0.399 0.000 1.445 284 I CB -0.367 37.334 38.000 -0.498 0.000 1.086 284 I HN 0.398 nan 8.210 nan 0.000 0.433 285 Q N 0.473 120.241 119.800 -0.053 0.000 2.119 285 Q HA -0.180 4.160 4.340 0.000 0.000 0.201 285 Q C 2.223 178.275 176.000 0.087 0.000 0.972 285 Q CA 1.096 56.975 55.803 0.128 0.000 0.847 285 Q CB -0.406 28.407 28.738 0.125 0.000 0.903 285 Q HN 0.459 nan 8.270 nan 0.000 0.433 286 R N -0.085 120.426 120.500 0.018 0.000 2.091 286 R HA -0.161 4.179 4.340 0.000 0.000 0.238 286 R C 2.136 178.444 176.300 0.013 0.000 1.136 286 R CA 1.304 57.408 56.100 0.007 0.000 0.959 286 R CB -0.479 29.813 30.300 -0.013 0.000 0.856 286 R HN 0.253 nan 8.270 nan 0.000 0.437 287 F N 0.597 120.449 119.950 -0.163 0.000 2.146 287 F HA -0.161 4.366 4.527 0.000 0.000 0.298 287 F C 1.722 177.472 175.800 -0.083 0.000 1.096 287 F CA 1.200 59.096 58.000 -0.173 0.000 1.275 287 F CB -0.367 38.445 39.000 -0.313 0.000 1.008 287 F HN -0.082 nan 8.300 nan 0.000 0.480 288 F N 1.455 121.391 119.950 -0.024 0.000 2.171 288 F HA -0.184 4.343 4.527 0.000 0.000 0.300 288 F C 2.366 178.025 175.800 -0.234 0.000 1.090 288 F CA 1.410 59.333 58.000 -0.129 0.000 1.293 288 F CB -1.266 37.769 39.000 0.058 0.000 1.013 288 F HN 0.041 nan 8.300 nan 0.000 0.486 289 D N 0.028 120.442 120.400 0.023 0.000 2.182 289 D HA -0.145 4.495 4.640 0.000 0.000 0.201 289 D C 1.732 177.920 176.300 -0.187 0.000 0.986 289 D CA 0.978 54.940 54.000 -0.062 0.000 0.847 289 D CB -0.283 40.496 40.800 -0.036 0.000 0.942 289 D HN 0.315 nan 8.370 nan 0.000 0.467 290 E N -0.086 119.927 120.200 -0.312 0.000 2.512 290 E HA 0.049 4.399 4.350 0.000 0.000 0.195 290 E C 1.752 177.836 176.600 -0.860 0.000 1.083 290 E CA 0.072 56.186 56.400 -0.477 0.000 0.873 290 E CB 0.432 29.871 29.700 -0.435 0.000 0.897 290 E HN 0.496 nan 8.360 nan 0.000 0.514 291 I N -1.385 118.792 120.570 -0.656 0.000 4.124 291 I HA -0.000 4.170 4.170 0.000 0.000 0.311 291 I C 1.961 177.926 176.117 -0.254 0.000 1.259 291 I CA 0.068 61.025 61.300 -0.573 0.000 1.315 291 I CB 0.110 37.898 38.000 -0.353 0.000 1.223 291 I HN -0.130 nan 8.210 nan 0.000 0.441 292 S N 1.415 117.004 115.700 -0.185 0.000 2.368 292 S HA -0.059 4.411 4.470 0.000 0.000 0.224 292 S C 1.877 176.417 174.600 -0.099 0.000 1.029 292 S CA 1.408 59.542 58.200 -0.110 0.000 0.988 292 S CB -0.091 63.063 63.200 -0.078 0.000 0.838 292 S HN 0.217 nan 8.310 nan 0.000 0.462 293 L N 1.418 122.569 121.223 -0.119 0.000 2.375 293 L HA 0.161 4.501 4.340 0.000 0.000 0.215 293 L C 0.124 176.936 176.870 -0.096 0.000 1.108 293 L CA 0.744 55.529 54.840 -0.091 0.000 0.830 293 L CB -0.577 41.431 42.059 -0.084 0.000 0.959 293 L HN 0.370 nan 8.230 nan 0.000 0.457 294 D N -1.696 118.614 120.400 -0.150 0.000 3.133 294 D HA -0.211 4.429 4.640 0.000 0.000 0.239 294 D C 1.005 177.256 176.300 -0.081 0.000 1.136 294 D CA 0.687 54.612 54.000 -0.124 0.000 0.898 294 D CB -0.556 40.216 40.800 -0.047 0.000 0.959 294 D HN 0.408 nan 8.370 nan 0.000 0.415 295 S N 1.966 117.598 115.700 -0.114 0.000 2.468 295 S HA 0.420 4.890 4.470 0.000 0.000 0.226 295 S C 1.927 176.533 174.600 0.010 0.000 1.051 295 S CA 0.815 58.986 58.200 -0.048 0.000 0.943 295 S CB 0.864 64.029 63.200 -0.058 0.000 0.810 295 S HN 1.659 nan 8.310 nan 0.000 0.509 296 G N 1.490 110.315 108.800 0.041 0.000 2.141 296 G HA2 -0.103 3.857 3.960 0.000 0.000 0.164 296 G HA3 -0.103 3.857 3.960 0.000 0.000 0.164 296 G C -0.353 174.643 174.900 0.161 0.000 1.009 296 G CA -0.297 44.893 45.100 0.150 0.000 0.677 296 G HN 0.460 nan 8.290 nan 0.000 0.508 297 K N 0.569 121.051 120.400 0.137 0.000 2.419 297 K HA 0.606 4.926 4.320 0.000 0.000 0.244 297 K C -0.261 176.495 176.600 0.260 0.000 1.045 297 K CA -0.489 55.864 56.287 0.110 0.000 1.004 297 K CB 0.752 33.263 32.500 0.018 0.000 1.376 297 K HN 1.242 nan 8.250 nan 0.000 0.460 298 Y N -1.985 118.282 120.300 -0.057 0.000 3.015 298 Y HA 0.258 4.808 4.550 0.000 0.000 0.421 298 Y C -1.913 173.999 175.900 0.019 0.000 1.094 298 Y CA -1.704 56.387 58.100 -0.015 0.000 1.367 298 Y CB 0.186 38.535 38.460 -0.186 0.000 1.648 298 Y HN 0.654 nan 8.280 nan 0.000 0.516 299 C N 1.002 120.206 119.300 -0.161 0.000 2.688 299 C HA 0.385 4.845 4.460 0.000 0.000 0.401 299 C C -0.899 174.215 174.990 0.206 0.000 0.963 299 C CA -1.165 57.763 59.018 -0.151 0.000 1.047 299 C CB -1.057 26.567 27.740 -0.193 0.000 1.529 299 C HN 2.485 nan 8.230 nan 0.000 0.616 300 F N 1.825 121.814 119.950 0.065 0.000 2.184 300 F HA 0.294 4.821 4.527 0.000 0.000 0.319 300 F C 0.398 176.160 175.800 -0.063 0.000 1.088 300 F CA 2.179 60.180 58.000 0.002 0.000 1.118 300 F CB -0.843 38.175 39.000 0.030 0.000 1.600 300 F HN 2.150 nan 8.300 nan 0.000 0.769 301 G N 3.528 112.219 108.800 -0.181 0.000 3.359 301 G HA2 0.463 4.423 3.960 0.000 0.000 0.187 301 G HA3 0.463 4.423 3.960 0.000 0.000 0.187 301 G C 0.796 175.640 174.900 -0.093 0.000 1.294 301 G CA 0.174 45.294 45.100 0.032 0.000 0.769 301 G HN 1.220 nan 8.290 nan 0.000 0.733 302 V N -0.130 119.716 119.914 -0.113 0.000 2.223 302 V HA -0.109 4.011 4.120 0.000 0.000 0.244 302 V C 2.718 178.652 176.094 -0.266 0.000 1.045 302 V CA 2.260 64.430 62.300 -0.216 0.000 1.000 302 V CB -1.454 30.237 31.823 -0.219 0.000 0.635 302 V HN 0.573 nan 8.190 nan 0.000 0.445 303 V N 0.942 120.746 119.914 -0.183 0.000 2.295 303 V HA -0.246 3.874 4.120 0.000 0.000 0.246 303 V C 2.368 178.387 176.094 -0.125 0.000 1.049 303 V CA 2.938 65.163 62.300 -0.125 0.000 1.024 303 V CB -0.751 31.034 31.823 -0.063 0.000 0.648 303 V HN 0.621 nan 8.190 nan 0.000 0.447 304 D N -0.235 120.074 120.400 -0.151 0.000 2.123 304 D HA -0.080 4.560 4.640 0.000 0.000 0.200 304 D C 2.315 178.535 176.300 -0.133 0.000 0.976 304 D CA 1.876 55.785 54.000 -0.152 0.000 0.831 304 D CB -0.482 40.184 40.800 -0.223 0.000 0.974 304 D HN 0.529 nan 8.370 nan 0.000 0.469 305 T N 0.999 115.470 114.554 -0.138 0.000 2.746 305 T HA -0.108 4.242 4.350 0.000 0.000 0.267 305 T C 1.933 176.561 174.700 -0.119 0.000 1.039 305 T CA 0.817 62.852 62.100 -0.109 0.000 1.142 305 T CB -0.011 68.801 68.868 -0.093 0.000 0.866 305 T HN 0.070 nan 8.240 nan 0.000 0.444 306 M N 1.602 121.108 119.600 -0.155 0.000 2.175 306 M HA 0.001 4.481 4.480 0.000 0.000 0.264 306 M C 1.978 178.228 176.300 -0.084 0.000 1.063 306 M CA 1.056 56.270 55.300 -0.143 0.000 1.119 306 M CB -1.218 31.270 32.600 -0.186 0.000 1.377 306 M HN 0.176 nan 8.290 nan 0.000 0.415 307 N N 0.816 119.476 118.700 -0.067 0.000 2.142 307 N HA -0.050 4.690 4.740 0.000 0.000 0.186 307 N C 1.748 177.237 175.510 -0.033 0.000 1.023 307 N CA 1.613 54.642 53.050 -0.036 0.000 0.852 307 N CB -0.274 38.191 38.487 -0.038 0.000 0.998 307 N HN 0.332 nan 8.380 nan 0.000 0.424 308 A N 0.894 123.679 122.820 -0.059 0.000 1.877 308 A HA -0.101 4.219 4.320 0.000 0.000 0.216 308 A C 2.231 179.789 177.584 -0.042 0.000 1.186 308 A CA 1.021 53.023 52.037 -0.058 0.000 0.620 308 A CB -0.745 18.210 19.000 -0.076 0.000 0.822 308 A HN 0.218 nan 8.150 nan 0.000 0.443 309 L N -0.403 120.780 121.223 -0.067 0.000 2.056 309 L HA -0.147 4.193 4.340 0.000 0.000 0.207 309 L C 2.543 179.392 176.870 -0.034 0.000 1.078 309 L CA 2.591 57.375 54.840 -0.093 0.000 0.749 309 L CB -0.863 41.060 42.059 -0.227 0.000 0.901 309 L HN 0.585 nan 8.230 nan 0.000 0.433 310 Q N 0.091 119.874 119.800 -0.030 0.000 1.956 310 Q HA -0.166 4.174 4.340 0.000 0.000 0.208 310 Q C 0.578 176.666 176.000 0.148 0.000 0.998 310 Q CA 1.657 57.517 55.803 0.094 0.000 0.855 310 Q CB -0.369 28.401 28.738 0.054 0.000 0.928 310 Q HN 0.435 nan 8.270 nan 0.000 0.418 311 E N -0.231 120.023 120.200 0.090 0.000 2.392 311 E HA 0.205 4.555 4.350 0.000 0.000 0.256 311 E C 1.098 177.769 176.600 0.119 0.000 1.145 311 E CA 0.534 56.994 56.400 0.100 0.000 0.929 311 E CB -0.315 29.428 29.700 0.073 0.000 0.998 311 E HN 0.548 nan 8.360 nan 0.000 0.442 312 G N 1.447 110.340 108.800 0.154 0.000 2.699 312 G HA2 -0.201 3.759 3.960 0.000 0.000 0.408 312 G HA3 -0.201 3.759 3.960 0.000 0.000 0.408 312 G C 0.018 175.014 174.900 0.160 0.000 1.112 312 G CA 1.502 46.729 45.100 0.211 0.000 0.885 312 G HN 0.987 nan 8.290 nan 0.000 0.690 313 A N -2.105 120.763 122.820 0.080 0.000 2.604 313 A HA 0.754 5.074 4.320 0.000 0.000 0.295 313 A C -0.358 177.182 177.584 -0.074 0.000 1.067 313 A CA 0.374 52.441 52.037 0.051 0.000 0.683 313 A CB 1.373 20.437 19.000 0.105 0.000 1.281 313 A HN 2.284 nan 8.150 nan 0.000 0.407 314 V N -0.333 119.567 119.914 -0.025 0.000 2.630 314 V HA 0.639 4.759 4.120 0.000 0.000 0.305 314 V C 0.849 176.937 176.094 -0.009 0.000 1.046 314 V CA 0.140 62.411 62.300 -0.049 0.000 0.934 314 V CB 1.726 33.530 31.823 -0.032 0.000 1.003 314 V HN 1.099 nan 8.190 nan 0.000 0.451 315 E N 2.311 122.501 120.200 -0.016 0.000 2.042 315 E HA 0.068 4.418 4.350 0.000 0.000 0.189 315 E C 0.090 176.692 176.600 0.003 0.000 0.974 315 E CA 1.214 57.617 56.400 0.005 0.000 0.806 315 E CB 0.415 30.117 29.700 0.003 0.000 0.769 315 E HN 0.865 nan 8.360 nan 0.000 0.451 316 T N 1.518 116.064 114.554 -0.012 0.000 2.881 316 T HA 0.363 4.713 4.350 0.000 0.000 0.291 316 T C -0.951 173.707 174.700 -0.070 0.000 0.990 316 T CA -0.621 61.453 62.100 -0.043 0.000 0.976 316 T CB 1.801 70.636 68.868 -0.055 0.000 0.970 316 T HN 0.019 nan 8.240 nan 0.000 0.438 317 L N 4.205 125.358 121.223 -0.116 0.000 2.307 317 L HA 0.614 4.954 4.340 0.000 0.000 0.282 317 L C -1.088 175.631 176.870 -0.251 0.000 1.051 317 L CA -0.681 54.069 54.840 -0.150 0.000 0.804 317 L CB 0.597 42.563 42.059 -0.154 0.000 1.197 317 L HN 0.592 nan 8.230 nan 0.000 0.431 318 L N 5.178 126.266 121.223 -0.225 0.000 2.333 318 L HA 0.494 4.834 4.340 0.000 0.000 0.280 318 L C -0.980 175.843 176.870 -0.077 0.000 1.004 318 L CA -0.516 54.132 54.840 -0.321 0.000 0.820 318 L CB 1.665 43.299 42.059 -0.709 0.000 1.247 318 L HN 0.664 nan 8.230 nan 0.000 0.416 319 C N 4.168 123.376 119.300 -0.153 0.000 2.481 319 C HA 0.454 4.914 4.460 0.000 0.000 0.324 319 C C -0.242 174.857 174.990 0.181 0.000 1.170 319 C CA -0.782 58.238 59.018 0.004 0.000 1.361 319 C CB 1.103 28.695 27.740 -0.247 0.000 1.977 319 C HN 0.643 nan 8.230 nan 0.000 0.459 320 F N 5.704 125.737 119.950 0.137 0.000 2.541 320 F HA 0.450 4.977 4.527 0.000 0.000 0.378 320 F C 1.158 177.006 175.800 0.080 0.000 1.068 320 F CA 0.168 58.241 58.000 0.121 0.000 1.199 320 F CB 0.765 39.821 39.000 0.093 0.000 1.091 320 F HN 0.886 nan 8.300 nan 0.000 0.555 321 A N 4.221 126.818 122.820 -0.372 0.000 1.896 321 A HA -0.288 4.032 4.320 0.000 0.000 0.220 321 A C 1.276 178.609 177.584 -0.418 0.000 1.206 321 A CA 2.298 54.052 52.037 -0.472 0.000 0.647 321 A CB -1.017 17.832 19.000 -0.252 0.000 0.828 321 A HN 0.785 nan 8.150 nan 0.000 0.455 322 D N -0.262 119.627 120.400 -0.851 0.000 3.060 322 D HA 0.328 4.968 4.640 0.000 0.000 0.245 322 D C -0.248 175.941 176.300 -0.185 0.000 1.274 322 D CA -0.116 53.626 54.000 -0.431 0.000 0.864 322 D CB -0.062 40.531 40.800 -0.345 0.000 1.073 322 D HN 0.352 nan 8.370 nan 0.000 0.473 323 L N 1.362 122.559 121.223 -0.043 0.000 2.500 323 L HA 0.007 4.347 4.340 0.000 0.000 0.272 323 L C 0.395 177.347 176.870 0.137 0.000 1.149 323 L CA -0.039 54.907 54.840 0.176 0.000 0.897 323 L CB 0.506 42.652 42.059 0.145 0.000 1.178 323 L HN 0.070 nan 8.230 nan 0.000 0.473 324 D N 6.694 127.191 120.400 0.160 0.000 2.541 324 D HA 0.125 4.765 4.640 0.000 0.000 0.231 324 D C -0.608 175.740 176.300 0.080 0.000 1.163 324 D CA 0.273 54.338 54.000 0.109 0.000 1.077 324 D CB 0.070 40.933 40.800 0.106 0.000 1.110 324 D HN 0.240 nan 8.370 nan 0.000 0.499 325 M N 3.975 123.617 119.600 0.070 0.000 2.234 325 M HA 0.260 4.740 4.480 0.000 0.000 0.267 325 M C -0.714 175.610 176.300 0.040 0.000 1.022 325 M CA -0.627 54.706 55.300 0.054 0.000 0.993 325 M CB 1.619 34.235 32.600 0.027 0.000 1.836 325 M HN 0.169 nan 8.290 nan 0.000 0.479 326 I N 0.420 120.994 120.570 0.008 0.000 2.577 326 I HA 0.698 4.868 4.170 0.000 0.000 0.305 326 I C -0.045 175.949 176.117 -0.206 0.000 0.986 326 I CA -0.927 60.289 61.300 -0.139 0.000 1.189 326 I CB 1.886 39.738 38.000 -0.246 0.000 1.355 326 I HN 0.727 nan 8.210 nan 0.000 0.476 327 R N 4.087 124.368 120.500 -0.365 0.000 2.337 327 R HA 0.470 4.810 4.340 0.000 0.000 0.319 327 R C -1.855 174.131 176.300 -0.524 0.000 0.954 327 R CA -0.348 55.553 56.100 -0.332 0.000 0.840 327 R CB 0.874 31.047 30.300 -0.212 0.000 1.164 327 R HN 0.687 nan 8.270 nan 0.000 0.472 340 T N 1.105 115.434 114.554 -0.375 0.000 2.797 340 T HA 0.725 5.075 4.350 0.000 0.000 0.279 340 T C -0.806 173.709 174.700 -0.309 0.000 0.991 340 T CA -0.668 61.260 62.100 -0.287 0.000 0.979 340 T CB 1.254 70.066 68.868 -0.093 0.000 0.943 340 T HN 0.252 nan 8.240 nan 0.000 0.444 341 Y N 3.119 123.413 120.300 -0.009 0.000 2.352 341 Y HA 0.707 5.257 4.550 0.000 0.000 0.326 341 Y C 0.623 176.542 175.900 0.031 0.000 1.166 341 Y CA -1.255 56.836 58.100 -0.015 0.000 1.182 341 Y CB 1.506 39.933 38.460 -0.054 0.000 1.216 341 Y HN 0.819 nan 8.280 nan 0.000 0.474 342 M N -0.145 119.578 119.600 0.205 0.000 2.578 342 M HA 0.677 5.157 4.480 0.000 0.000 0.276 342 M C -0.750 175.625 176.300 0.125 0.000 1.245 342 M CA -0.778 54.616 55.300 0.156 0.000 0.871 342 M CB 2.336 35.041 32.600 0.174 0.000 1.722 342 M HN 0.616 nan 8.290 nan 0.000 0.473 343 T N -1.806 112.807 114.554 0.098 0.000 2.235 343 T HA 0.446 4.796 4.350 0.000 0.000 0.194 343 T C 0.561 175.310 174.700 0.082 0.000 0.754 343 T CA -0.386 61.762 62.100 0.080 0.000 1.547 343 T CB 0.299 69.204 68.868 0.061 0.000 3.195 343 T HN 0.737 nan 8.240 nan 0.000 0.408 344 K N 2.249 122.688 120.400 0.065 0.000 2.811 344 K HA 0.184 4.504 4.320 0.000 0.000 0.217 344 K C 0.349 176.979 176.600 0.049 0.000 1.115 344 K CA -0.035 56.287 56.287 0.059 0.000 1.179 344 K CB 0.129 32.660 32.500 0.051 0.000 0.994 344 K HN 0.671 nan 8.250 nan 0.000 0.464 345 E N 0.409 120.640 120.200 0.052 0.000 2.511 345 E HA -0.018 4.332 4.350 0.000 0.000 0.214 345 E C 0.451 177.075 176.600 0.039 0.000 1.062 345 E CA -0.122 56.302 56.400 0.040 0.000 1.213 345 E CB 0.211 29.934 29.700 0.038 0.000 1.214 345 E HN 0.340 nan 8.360 nan 0.000 0.441 346 Q N 0.478 120.304 119.800 0.042 0.000 2.245 346 Q HA 0.012 4.352 4.340 0.000 0.000 0.236 346 Q C 1.516 177.526 176.000 0.018 0.000 0.842 346 Q CA -0.098 55.726 55.803 0.036 0.000 0.945 346 Q CB 0.040 28.818 28.738 0.067 0.000 1.122 346 Q HN 0.151 nan 8.270 nan 0.000 0.506 347 E N 2.617 122.830 120.200 0.021 0.000 2.371 347 E HA -0.155 4.195 4.350 0.000 0.000 0.194 347 E C 1.269 177.873 176.600 0.007 0.000 1.012 347 E CA 1.279 57.687 56.400 0.013 0.000 0.860 347 E CB 0.227 29.937 29.700 0.017 0.000 0.811 347 E HN 0.754 nan 8.360 nan 0.000 0.502 348 E N 0.848 121.053 120.200 0.008 0.000 2.065 348 E HA 0.034 4.384 4.350 0.000 0.000 0.191 348 E C 0.842 177.442 176.600 -0.001 0.000 0.960 348 E CA -0.156 56.246 56.400 0.004 0.000 0.824 348 E CB -0.208 29.496 29.700 0.007 0.000 0.793 348 E HN -0.079 nan 8.360 nan 0.000 0.459 349 K N 1.460 121.859 120.400 -0.001 0.000 2.202 349 K HA 0.081 4.401 4.320 0.000 0.000 0.264 349 K C -1.255 175.334 176.600 -0.018 0.000 1.010 349 K CA -0.104 56.179 56.287 -0.007 0.000 0.940 349 K CB 0.947 33.445 32.500 -0.003 0.000 0.983 349 K HN -0.030 nan 8.250 nan 0.000 0.475 350 D N 1.327 121.713 120.400 -0.022 0.000 2.453 350 D HA 0.282 4.922 4.640 0.000 0.000 0.238 350 D C -0.900 175.376 176.300 -0.041 0.000 1.088 350 D CA -0.118 53.861 54.000 -0.034 0.000 0.854 350 D CB 1.476 42.259 40.800 -0.028 0.000 1.076 350 D HN 0.424 nan 8.370 nan 0.000 0.533 370 S N 1.547 117.313 115.700 0.111 0.000 2.395 370 S HA 0.750 5.221 4.470 0.000 0.000 0.207 370 S C -0.676 173.907 174.600 -0.028 0.000 1.454 370 S CA -0.543 57.714 58.200 0.095 0.000 1.211 370 S CB 0.893 64.278 63.200 0.308 0.000 1.093 370 S HN 0.502 nan 8.310 nan 0.000 0.472 371 M N 2.677 122.197 119.600 -0.132 0.000 2.727 371 M HA 0.578 5.058 4.480 0.000 0.000 0.300 371 M C -1.674 174.585 176.300 -0.068 0.000 1.246 371 M CA -1.105 54.181 55.300 -0.024 0.000 0.835 371 M CB 1.929 34.599 32.600 0.117 0.000 1.755 371 M HN 0.626 nan 8.290 nan 0.000 0.473 372 L N 2.597 123.842 121.223 0.037 0.000 2.319 372 L HA 0.166 4.506 4.340 0.000 0.000 0.280 372 L C 1.097 178.050 176.870 0.138 0.000 1.099 372 L CA -0.053 54.825 54.840 0.062 0.000 0.828 372 L CB 0.976 43.095 42.059 0.099 0.000 1.150 372 L HN 0.805 nan 8.230 nan 0.000 0.442 373 L N 2.051 123.339 121.223 0.108 0.000 2.081 373 L HA -0.264 4.076 4.340 0.000 0.000 0.212 373 L C 2.554 179.560 176.870 0.226 0.000 1.080 373 L CA 1.708 56.640 54.840 0.154 0.000 0.754 373 L CB 0.008 42.107 42.059 0.067 0.000 0.893 373 L HN 0.902 nan 8.230 nan 0.000 0.433 374 S N -0.662 115.158 115.700 0.200 0.000 2.387 374 S HA -0.315 4.155 4.470 0.000 0.000 0.230 374 S C 1.888 176.707 174.600 0.364 0.000 1.035 374 S CA 2.079 60.431 58.200 0.253 0.000 1.014 374 S CB -0.194 63.136 63.200 0.217 0.000 0.836 374 S HN 0.633 nan 8.310 nan 0.000 0.466 375 E N -1.411 118.999 120.200 0.349 0.000 2.140 375 E HA -0.069 4.281 4.350 0.000 0.000 0.191 375 E C 1.762 178.588 176.600 0.376 0.000 0.973 375 E CA 0.632 57.252 56.400 0.366 0.000 0.829 375 E CB -0.396 29.460 29.700 0.260 0.000 0.781 375 E HN 0.760 nan 8.360 nan 0.000 0.466 376 W N 1.208 122.624 121.300 0.192 0.000 2.363 376 W HA -0.129 4.531 4.660 0.000 0.000 0.296 376 W C 1.601 178.281 176.519 0.268 0.000 1.212 376 W CA 1.339 58.803 57.345 0.198 0.000 1.260 376 W CB -0.044 29.462 29.460 0.076 0.000 1.131 376 W HN 0.069 nan 8.180 nan 0.000 0.530 377 L N 0.265 121.765 121.223 0.463 0.000 2.046 377 L HA -0.177 4.163 4.340 0.000 0.000 0.208 377 L C 2.685 179.715 176.870 0.266 0.000 1.077 377 L CA 1.314 56.338 54.840 0.307 0.000 0.747 377 L CB -1.360 40.814 42.059 0.191 0.000 0.896 377 L HN 0.061 nan 8.230 nan 0.000 0.432 378 A N -0.872 122.139 122.820 0.317 0.000 2.019 378 A HA -0.159 4.161 4.320 0.000 0.000 0.219 378 A C 2.089 179.903 177.584 0.384 0.000 1.164 378 A CA 1.367 53.636 52.037 0.386 0.000 0.644 378 A CB -0.207 19.096 19.000 0.504 0.000 0.805 378 A HN 0.340 nan 8.150 nan 0.000 0.449 379 E N -1.851 118.463 120.200 0.190 0.000 2.481 379 E HA 0.073 4.423 4.350 0.000 0.000 0.198 379 E C 0.146 176.542 176.600 -0.340 0.000 1.027 379 E CA 0.336 56.725 56.400 -0.018 0.000 0.900 379 E CB 0.204 29.911 29.700 0.012 0.000 0.993 379 E HN 0.833 nan 8.360 nan 0.000 0.482 380 H N -2.292 116.586 119.070 -0.320 0.000 3.787 380 H HA 0.032 4.588 4.556 0.000 0.000 0.262 380 H C 1.307 176.579 175.328 -0.094 0.000 1.181 380 H CA -0.079 55.711 56.048 -0.431 0.000 1.159 380 H CB 0.065 29.103 29.762 -1.208 0.000 1.563 380 H HN 0.144 nan 8.280 nan 0.000 0.699 381 Y N 1.119 121.425 120.300 0.010 0.000 2.207 381 Y HA -0.113 4.437 4.550 0.000 0.000 0.287 381 Y C 1.777 177.751 175.900 0.123 0.000 1.156 381 Y CA 0.893 59.047 58.100 0.088 0.000 1.182 381 Y CB -0.176 38.279 38.460 -0.009 0.000 0.979 381 Y HN -0.187 nan 8.280 nan 0.000 0.521 382 K N 0.885 120.801 120.400 -0.806 0.000 2.074 382 K HA -0.177 4.143 4.320 0.000 0.000 0.209 382 K C 0.565 177.027 176.600 -0.231 0.000 1.048 382 K CA 1.792 57.725 56.287 -0.589 0.000 0.926 382 K CB -0.820 31.309 32.500 -0.618 0.000 0.713 382 K HN 0.558 nan 8.250 nan 0.000 0.444 383 D N -0.653 119.623 120.400 -0.207 0.000 2.494 383 D HA -0.025 4.615 4.640 0.000 0.000 0.249 383 D C 0.041 176.054 176.300 -0.478 0.000 1.223 383 D CA 0.363 54.177 54.000 -0.310 0.000 0.865 383 D CB -0.277 40.291 40.800 -0.387 0.000 0.974 383 D HN 0.263 nan 8.370 nan 0.000 0.491 384 Y N -1.782 118.508 120.300 -0.018 0.000 2.795 384 Y HA 0.317 4.867 4.550 0.000 0.000 0.274 384 Y C 1.748 177.666 175.900 0.028 0.000 1.035 384 Y CA -0.131 57.989 58.100 0.032 0.000 1.252 384 Y CB 1.158 39.663 38.460 0.075 0.000 1.399 384 Y HN 0.078 nan 8.280 nan 0.000 0.579 385 G N 1.041 109.911 108.800 0.118 0.000 2.850 385 G HA2 -0.205 3.755 3.960 0.000 0.000 0.207 385 G HA3 -0.205 3.755 3.960 0.000 0.000 0.207 385 G C 0.688 175.642 174.900 0.090 0.000 1.302 385 G CA -0.269 44.883 45.100 0.086 0.000 0.832 385 G HN 0.648 nan 8.290 nan 0.000 0.543 386 A N 0.352 123.248 122.820 0.127 0.000 2.547 386 A HA 0.436 4.756 4.320 0.000 0.000 0.233 386 A C 0.995 178.721 177.584 0.236 0.000 1.067 386 A CA 1.651 53.775 52.037 0.144 0.000 0.763 386 A CB -0.231 18.851 19.000 0.137 0.000 1.007 386 A HN 1.838 nan 8.150 nan 0.000 0.506 387 N N -1.685 117.193 118.700 0.296 0.000 2.846 387 N HA -0.110 4.630 4.740 0.000 0.000 0.262 387 N C -1.180 174.328 175.510 -0.005 0.000 1.137 387 N CA 0.859 53.983 53.050 0.123 0.000 0.666 387 N CB -1.389 37.132 38.487 0.057 0.000 0.945 387 N HN 0.822 nan 8.380 nan 0.000 0.567 388 L N 0.344 121.456 121.223 -0.184 0.000 2.333 388 L HA 0.760 5.100 4.340 0.000 0.000 0.269 388 L C -0.497 176.068 176.870 -0.508 0.000 1.010 388 L CA -0.117 54.412 54.840 -0.519 0.000 0.818 388 L CB 1.586 42.990 42.059 -1.091 0.000 1.306 388 L HN 0.125 nan 8.230 nan 0.000 0.430 389 E N 3.582 123.432 120.200 -0.584 0.000 2.313 389 E HA 0.259 4.609 4.350 0.000 0.000 0.280 389 E C -1.679 174.586 176.600 -0.558 0.000 0.898 389 E CA -0.213 55.916 56.400 -0.452 0.000 0.803 389 E CB 1.487 31.008 29.700 -0.298 0.000 1.286 389 E HN 0.373 nan 8.360 nan 0.000 0.401 390 F N 1.531 121.282 119.950 -0.333 0.000 2.384 390 F HA 0.367 4.894 4.527 0.000 0.000 0.338 390 F C 0.716 176.380 175.800 -0.228 0.000 1.103 390 F CA -0.602 57.181 58.000 -0.362 0.000 1.157 390 F CB 1.179 39.836 39.000 -0.571 0.000 1.167 390 F HN 0.104 nan 8.300 nan 0.000 0.529 391 V N -0.366 119.574 119.914 0.044 0.000 2.841 391 V HA 0.746 4.866 4.120 0.000 0.000 0.310 391 V C -0.455 175.776 176.094 0.228 0.000 1.090 391 V CA -0.860 61.478 62.300 0.064 0.000 0.930 391 V CB 1.194 32.992 31.823 -0.042 0.000 1.014 391 V HN 0.741 nan 8.190 nan 0.000 0.425 392 S N 1.316 117.148 115.700 0.221 0.000 2.687 392 S HA 0.494 4.964 4.470 0.000 0.000 0.283 392 S C 0.117 174.962 174.600 0.408 0.000 1.170 392 S CA 0.041 58.450 58.200 0.348 0.000 1.008 392 S CB 1.567 64.906 63.200 0.231 0.000 1.026 392 S HN 1.114 nan 8.310 nan 0.000 0.541 393 D N 1.397 122.091 120.400 0.490 0.000 2.722 393 D HA 0.230 4.870 4.640 0.000 0.000 0.239 393 D C 0.964 177.378 176.300 0.189 0.000 1.249 393 D CA -0.435 53.705 54.000 0.234 0.000 0.830 393 D CB 0.040 40.863 40.800 0.038 0.000 1.025 393 D HN 0.234 nan 8.370 nan 0.000 0.486 394 R N 0.697 121.332 120.500 0.224 0.000 2.066 394 R HA 0.038 4.378 4.340 0.000 0.000 0.224 394 R C 1.157 177.514 176.300 0.095 0.000 1.122 394 R CA 0.534 56.730 56.100 0.160 0.000 0.974 394 R CB -1.113 29.333 30.300 0.243 0.000 0.871 394 R HN 0.381 nan 8.270 nan 0.000 0.435 395 S N 0.925 116.715 115.700 0.149 0.000 2.584 395 S HA 0.016 4.486 4.470 0.000 0.000 0.270 395 S C 1.134 175.791 174.600 0.094 0.000 1.346 395 S CA -0.506 57.759 58.200 0.107 0.000 1.018 395 S CB 1.558 64.848 63.200 0.149 0.000 0.899 395 S HN 0.220 nan 8.310 nan 0.000 0.542 396 Q N 0.458 120.307 119.800 0.081 0.000 2.079 396 Q HA -0.180 4.160 4.340 0.000 0.000 0.200 396 Q C 1.627 177.712 176.000 0.143 0.000 0.974 396 Q CA 1.786 57.640 55.803 0.086 0.000 0.840 396 Q CB -0.254 28.526 28.738 0.069 0.000 0.898 396 Q HN 0.872 nan 8.270 nan 0.000 0.430 397 E N -0.281 120.028 120.200 0.182 0.000 2.049 397 E HA -0.172 4.178 4.350 0.000 0.000 0.198 397 E C 1.770 178.503 176.600 0.221 0.000 1.007 397 E CA 1.435 58.001 56.400 0.277 0.000 0.809 397 E CB -0.724 29.091 29.700 0.191 0.000 0.749 397 E HN 0.564 nan 8.360 nan 0.000 0.450 398 G N 0.705 109.592 108.800 0.145 0.000 2.553 398 G HA2 -0.373 3.587 3.960 0.000 0.000 0.218 398 G HA3 -0.373 3.587 3.960 0.000 0.000 0.218 398 G C 1.572 176.546 174.900 0.124 0.000 1.195 398 G CA 1.504 46.694 45.100 0.149 0.000 0.779 398 G HN 0.201 nan 8.290 nan 0.000 0.577 399 M N 0.828 120.476 119.600 0.079 0.000 2.108 399 M HA -0.156 4.324 4.480 0.000 0.000 0.257 399 M C 2.622 178.925 176.300 0.004 0.000 1.071 399 M CA 1.846 57.150 55.300 0.007 0.000 1.093 399 M CB -0.630 31.978 32.600 0.014 0.000 1.345 399 M HN 0.442 nan 8.290 nan 0.000 0.403 400 Q N -1.609 118.259 119.800 0.113 0.000 2.020 400 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 400 Q C 2.071 178.163 176.000 0.154 0.000 0.982 400 Q CA 1.872 57.758 55.803 0.137 0.000 0.838 400 Q CB -0.647 28.308 28.738 0.363 0.000 0.899 400 Q HN 0.585 nan 8.270 nan 0.000 0.423 401 F N 1.063 121.104 119.950 0.152 0.000 2.192 401 F HA -0.230 4.297 4.527 0.000 0.000 0.301 401 F C 1.810 177.599 175.800 -0.018 0.000 1.079 401 F CA 1.025 59.101 58.000 0.127 0.000 1.303 401 F CB -0.035 38.903 39.000 -0.103 0.000 1.024 401 F HN -0.180 nan 8.300 nan 0.000 0.494 402 V N -0.173 119.623 119.914 -0.198 0.000 2.283 402 V HA -0.175 3.945 4.120 0.000 0.000 0.239 402 V C 2.253 178.141 176.094 -0.344 0.000 1.035 402 V CA 1.871 63.923 62.300 -0.413 0.000 1.018 402 V CB -0.610 30.854 31.823 -0.599 0.000 0.658 402 V HN 0.107 nan 8.190 nan 0.000 0.459 403 K N -0.055 120.182 120.400 -0.272 0.000 2.504 403 K HA -0.009 4.311 4.320 0.000 0.000 0.195 403 K C 1.695 178.113 176.600 -0.303 0.000 1.036 403 K CA 0.927 57.072 56.287 -0.236 0.000 0.984 403 K CB -0.025 32.372 32.500 -0.173 0.000 0.788 403 K HN 0.527 nan 8.250 nan 0.000 0.488 404 G N -0.857 107.672 108.800 -0.452 0.000 2.748 404 G HA2 0.059 4.019 3.960 0.000 0.000 0.204 404 G HA3 0.059 4.019 3.960 0.000 0.000 0.204 404 G C 0.394 174.579 174.900 -1.191 0.000 1.095 404 G CA -0.170 44.439 45.100 -0.818 0.000 0.775 404 G HN 0.181 nan 8.290 nan 0.000 0.531 405 F N 0.422 120.163 119.950 -0.348 0.000 2.790 405 F HA 0.437 4.964 4.527 0.000 0.000 0.371 405 F C 1.518 177.157 175.800 -0.268 0.000 1.293 405 F CA -0.844 56.901 58.000 -0.423 0.000 1.205 405 F CB 0.840 39.561 39.000 -0.465 0.000 1.047 405 F HN 0.146 nan 8.300 nan 0.000 0.510 406 G N 0.306 109.022 108.800 -0.141 0.000 2.205 406 G HA2 -0.157 3.803 3.960 0.000 0.000 0.269 406 G HA3 -0.157 3.803 3.960 0.000 0.000 0.269 406 G C 1.385 176.153 174.900 -0.220 0.000 0.977 406 G CA 0.532 45.560 45.100 -0.120 0.000 0.652 406 G HN 1.523 nan 8.290 nan 0.000 0.539 407 G N -1.109 107.413 108.800 -0.464 0.000 2.160 407 G HA2 -0.031 3.929 3.960 0.000 0.000 0.244 407 G HA3 -0.031 3.929 3.960 0.000 0.000 0.244 407 G C 0.188 174.831 174.900 -0.428 0.000 1.022 407 G CA 0.690 45.436 45.100 -0.590 0.000 0.741 407 G HN 2.052 nan 8.290 nan 0.000 0.508 408 I N -0.705 119.582 120.570 -0.472 0.000 2.667 408 I HA 0.655 4.825 4.170 0.000 0.000 0.288 408 I C 0.058 176.154 176.117 -0.036 0.000 1.267 408 I CA 0.185 61.413 61.300 -0.120 0.000 1.055 408 I CB 1.211 39.171 38.000 -0.066 0.000 1.294 408 I HN 0.653 nan 8.210 nan 0.000 0.429 409 G N 4.736 113.620 108.800 0.141 0.000 2.554 409 G HA2 0.900 4.860 3.960 0.000 0.000 0.306 409 G HA3 0.900 4.860 3.960 0.000 0.000 0.306 409 G C -2.104 172.851 174.900 0.092 0.000 1.320 409 G CA -0.178 45.004 45.100 0.136 0.000 0.800 409 G HN 1.066 nan 8.290 nan 0.000 0.481 410 A N -1.315 121.617 122.820 0.187 0.000 2.605 410 A HA 0.744 5.064 4.320 0.000 0.000 0.294 410 A C -0.758 176.974 177.584 0.247 0.000 1.062 410 A CA 0.067 52.181 52.037 0.128 0.000 0.682 410 A CB 1.365 20.385 19.000 0.033 0.000 1.278 410 A HN 2.230 nan 8.150 nan 0.000 0.410 411 V N 0.436 120.452 119.914 0.170 0.000 2.334 411 V HA 0.665 4.785 4.120 0.000 0.000 0.267 411 V C 0.152 176.267 176.094 0.035 0.000 1.040 411 V CA -0.361 62.013 62.300 0.124 0.000 0.866 411 V CB -0.243 31.629 31.823 0.082 0.000 1.019 411 V HN 0.808 nan 8.190 nan 0.000 0.468 412 M N 5.573 125.178 119.600 0.008 0.000 2.207 412 M HA 0.410 4.890 4.480 0.000 0.000 0.311 412 M C 1.330 177.580 176.300 -0.084 0.000 1.127 412 M CA -0.103 55.142 55.300 -0.091 0.000 1.181 412 M CB 0.628 33.129 32.600 -0.165 0.000 1.409 412 M HN 0.785 nan 8.290 nan 0.000 0.461 413 R N 1.756 122.174 120.500 -0.138 0.000 2.515 413 R HA 0.194 4.534 4.340 0.000 0.000 0.294 413 R C -1.450 174.925 176.300 0.126 0.000 1.021 413 R CA 0.059 56.159 56.100 0.001 0.000 1.081 413 R CB -0.314 30.023 30.300 0.062 0.000 1.263 413 R HN 0.803 nan 8.270 nan 0.000 0.557 414 Y N -3.410 116.908 120.300 0.030 0.000 2.786 414 Y HA 0.283 4.833 4.550 0.000 0.000 0.365 414 Y C -1.453 174.466 175.900 0.032 0.000 1.171 414 Y CA -1.439 56.677 58.100 0.026 0.000 1.214 414 Y CB 0.404 38.877 38.460 0.022 0.000 1.411 414 Y HN -0.080 nan 8.280 nan 0.000 0.485 415 Q N 1.761 121.703 119.800 0.237 0.000 2.364 415 Q HA 0.565 4.905 4.340 0.000 0.000 0.267 415 Q C -1.560 174.559 176.000 0.199 0.000 0.999 415 Q CA -0.095 55.799 55.803 0.151 0.000 0.886 415 Q CB 0.878 29.689 28.738 0.120 0.000 1.243 415 Q HN 0.536 nan 8.270 nan 0.000 0.415 416 L N 2.119 123.400 121.223 0.096 0.000 2.528 416 L HA 0.185 4.525 4.340 0.000 0.000 0.267 416 L C -0.818 176.074 176.870 0.036 0.000 0.961 416 L CA -0.752 54.144 54.840 0.094 0.000 0.866 416 L CB 1.675 43.786 42.059 0.087 0.000 1.248 416 L HN 0.502 nan 8.230 nan 0.000 0.404 417 D N 4.263 124.685 120.400 0.036 0.000 2.479 417 D HA -0.017 4.623 4.640 0.000 0.000 0.257 417 D C -0.230 176.066 176.300 -0.007 0.000 1.230 417 D CA 0.022 54.028 54.000 0.011 0.000 0.912 417 D CB 0.670 41.479 40.800 0.015 0.000 1.130 417 D HN 0.236 nan 8.370 nan 0.000 0.515 418 L N 3.714 124.917 121.223 -0.034 0.000 2.534 418 L HA 0.105 4.445 4.340 0.000 0.000 0.271 418 L C 0.685 177.535 176.870 -0.034 0.000 1.178 418 L CA 0.345 55.157 54.840 -0.047 0.000 0.907 418 L CB -0.349 41.656 42.059 -0.090 0.000 1.164 418 L HN 0.314 nan 8.230 nan 0.000 0.482 419 S N 3.877 119.565 115.700 -0.021 0.000 2.709 419 S HA 0.588 5.058 4.470 0.000 0.000 0.302 419 S C 0.018 174.611 174.600 -0.012 0.000 1.127 419 S CA -0.827 57.365 58.200 -0.013 0.000 0.905 419 S CB 2.130 65.330 63.200 -0.001 0.000 1.151 419 S HN 0.701 nan 8.310 nan 0.000 0.510 420 M N 2.576 122.171 119.600 -0.008 0.000 3.988 420 M HA -0.139 4.341 4.480 0.000 0.000 0.157 420 M C -1.797 174.496 176.300 -0.013 0.000 1.524 420 M CA 0.450 55.746 55.300 -0.007 0.000 1.079 420 M CB -1.046 31.554 32.600 0.000 0.000 1.342 420 M HN 0.718 nan 8.290 nan 0.000 0.256 421 L N 2.596 123.810 121.223 -0.015 0.000 3.586 421 L HA 0.734 5.074 4.340 0.000 0.000 0.267 421 L C -1.864 174.998 176.870 -0.014 0.000 0.980 421 L CA -0.560 54.272 54.840 -0.013 0.000 1.199 421 L CB 1.159 43.214 42.059 -0.007 0.000 1.946 421 L HN 0.654 nan 8.230 nan 0.000 0.595 422 D N 2.846 123.236 120.400 -0.016 0.000 2.954 422 D HA 0.337 4.977 4.640 0.000 0.000 0.260 422 D C -2.968 173.323 176.300 -0.016 0.000 1.072 422 D CA 0.091 54.083 54.000 -0.014 0.000 0.735 422 D CB 1.935 42.726 40.800 -0.014 0.000 1.934 422 D HN 0.445 nan 8.370 nan 0.000 0.458 423 P HA -0.114 nan 4.420 nan 0.000 0.259 423 P C -0.384 176.908 177.300 -0.012 0.000 1.111 423 P CA 0.815 63.909 63.100 -0.009 0.000 0.758 423 P CB 0.223 31.919 31.700 -0.007 0.000 0.693 424 E N 1.486 121.680 120.200 -0.010 0.000 2.812 424 E HA -0.054 4.296 4.350 0.000 0.000 0.276 424 E C 1.198 177.794 176.600 -0.006 0.000 0.946 424 E CA 1.036 57.433 56.400 -0.006 0.000 0.971 424 E CB 0.086 29.783 29.700 -0.005 0.000 0.960 424 E HN 0.474 nan 8.360 nan 0.000 0.479 425 S N 1.896 117.594 115.700 -0.004 0.000 3.096 425 S HA 0.157 4.627 4.470 0.000 0.000 0.169 425 S C 0.411 175.009 174.600 -0.002 0.000 0.736 425 S CA -0.153 58.045 58.200 -0.003 0.000 0.976 425 S CB 0.030 63.229 63.200 -0.003 0.000 0.705 425 S HN 0.457 nan 8.310 nan 0.000 0.666 426 D N 0.244 120.643 120.400 -0.001 0.000 2.470 426 D HA 0.392 5.032 4.640 0.000 0.000 0.238 426 D C -0.253 176.046 176.300 -0.001 0.000 1.054 426 D CA 0.363 54.362 54.000 -0.001 0.000 0.896 426 D CB -0.096 40.704 40.800 -0.000 0.000 1.118 426 D HN 0.405 nan 8.370 nan 0.000 0.497 427 E N 0.000 120.199 120.200 -0.001 0.000 2.725 427 E HA 0.000 4.350 4.350 0.000 0.000 0.291 427 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 427 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 427 E HN 0.000 nan 8.360 nan 0.000 0.440