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 3hae_1_O DATA FIRST_RESID 1 DATA SEQUENCE EVQLLESGGG LVQPGGSLRL ScAASGFTFS AYGMGWVRQA PGKGLEWVSS DATA SEQUENCE IGSSGGGTAY ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYcAGEL DATA SEQUENCE LPYYGMDVWG QGTTVTVSSA STKGPSVFPL APSSKSTSGG TAALGcLVKD DATA SEQUENCE YFPEPVTVSW NSGALTSGVH TFPAVLQSSG LYSLSSVVTV PSSSLGTQTY DATA SEQUENCE IcNVNHKPSN TKVDKKVEPK 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.636 176.600 0.061 0.000 1.382 1 E CA 0.000 56.429 56.400 0.049 0.000 0.976 1 E CB 0.000 29.725 29.700 0.042 0.000 0.812 2 V N 2.386 122.372 119.914 0.119 0.000 3.434 2 V HA -0.208 3.912 4.120 -0.000 0.000 0.459 2 V C -1.048 175.096 176.094 0.083 0.000 0.681 2 V CA 1.057 63.431 62.300 0.122 0.000 1.967 2 V CB -0.210 31.570 31.823 -0.072 0.000 2.417 2 V HN 0.743 nan 8.190 nan 0.000 0.495 3 Q N 4.210 124.086 119.800 0.125 0.000 2.305 3 Q HA 0.848 5.188 4.340 -0.000 0.000 0.271 3 Q C -1.072 174.976 176.000 0.080 0.000 1.046 3 Q CA -0.634 55.211 55.803 0.071 0.000 0.798 3 Q CB 2.200 30.960 28.738 0.037 0.000 1.286 3 Q HN 0.716 nan 8.270 nan 0.000 0.435 4 L N 2.902 124.159 121.223 0.056 0.000 2.354 4 L HA 0.653 4.993 4.340 -0.000 0.000 0.264 4 L C -1.325 175.561 176.870 0.027 0.000 1.008 4 L CA -1.091 53.765 54.840 0.027 0.000 0.819 4 L CB 1.933 43.998 42.059 0.011 0.000 1.339 4 L HN 0.452 nan 8.230 nan 0.000 0.420 5 L N 2.324 123.549 121.223 0.003 0.000 2.549 5 L HA 0.329 4.669 4.340 -0.000 0.000 0.260 5 L C -0.743 176.155 176.870 0.047 0.000 1.109 5 L CA -0.339 54.516 54.840 0.026 0.000 0.900 5 L CB 1.157 43.215 42.059 -0.001 0.000 1.119 5 L HN 0.469 nan 8.230 nan 0.000 0.471 6 E N 0.970 121.235 120.200 0.109 0.000 2.384 6 E HA 0.565 4.915 4.350 -0.000 0.000 0.266 6 E C 0.041 176.709 176.600 0.113 0.000 1.012 6 E CA 0.151 56.660 56.400 0.182 0.000 0.901 6 E CB 0.706 30.573 29.700 0.277 0.000 0.967 6 E HN 0.528 nan 8.360 nan 0.000 0.435 7 S N 0.334 116.098 115.700 0.105 0.000 2.638 7 S HA 0.724 5.194 4.470 -0.000 0.000 0.274 7 S C 0.485 175.106 174.600 0.035 0.000 1.157 7 S CA -0.732 57.500 58.200 0.053 0.000 0.826 7 S CB 1.643 64.863 63.200 0.033 0.000 1.139 7 S HN 1.066 nan 8.310 nan 0.000 0.474 8 G N -0.368 108.434 108.800 0.004 0.000 2.182 8 G HA2 0.058 4.018 3.960 -0.000 0.000 0.248 8 G HA3 0.058 4.018 3.960 -0.000 0.000 0.248 8 G C 0.538 175.399 174.900 -0.065 0.000 1.042 8 G CA 0.392 45.477 45.100 -0.023 0.000 0.775 8 G HN 1.318 nan 8.290 nan 0.000 0.501 9 G N -0.904 107.865 108.800 -0.052 0.000 3.182 9 G HA2 0.906 4.866 3.960 -0.000 0.000 0.167 9 G HA3 0.906 4.866 3.960 -0.000 0.000 0.167 9 G C 1.189 176.065 174.900 -0.041 0.000 1.537 9 G CA 1.142 46.199 45.100 -0.072 0.000 1.046 9 G HN 2.103 nan 8.290 nan 0.000 0.580 10 G N -1.449 107.343 108.800 -0.013 0.000 2.660 10 G HA2 0.124 4.084 3.960 -0.000 0.000 0.215 10 G HA3 0.124 4.084 3.960 -0.000 0.000 0.215 10 G C -0.467 174.455 174.900 0.036 0.000 1.345 10 G CA -0.077 45.028 45.100 0.008 0.000 0.877 10 G HN 1.238 nan 8.290 nan 0.000 0.549 11 L N -0.268 120.998 121.223 0.072 0.000 2.380 11 L HA 0.710 5.050 4.340 -0.000 0.000 0.273 11 L C 0.441 177.352 176.870 0.068 0.000 1.138 11 L CA 0.088 54.997 54.840 0.115 0.000 0.832 11 L CB 1.341 43.518 42.059 0.197 0.000 1.124 11 L HN 1.343 nan 8.230 nan 0.000 0.454 12 V N 5.341 125.295 119.914 0.068 0.000 2.851 12 V HA 0.292 4.412 4.120 -0.000 0.000 0.307 12 V C -0.532 175.584 176.094 0.036 0.000 1.129 12 V CA -0.699 61.620 62.300 0.032 0.000 0.932 12 V CB 2.015 33.837 31.823 -0.003 0.000 1.024 12 V HN 0.896 nan 8.190 nan 0.000 0.426 13 Q N 6.970 126.782 119.800 0.021 0.000 2.269 13 Q HA 0.150 4.490 4.340 -0.000 0.000 0.300 13 Q C -2.258 173.752 176.000 0.018 0.000 1.070 13 Q CA -0.789 55.023 55.803 0.016 0.000 0.957 13 Q CB 0.804 29.546 28.738 0.005 0.000 1.131 13 Q HN 0.531 nan 8.270 nan 0.000 0.377 14 P HA -0.057 nan 4.420 nan 0.000 0.258 14 P C 0.192 177.502 177.300 0.017 0.000 1.172 14 P CA 1.447 64.562 63.100 0.026 0.000 0.762 14 P CB 0.445 32.160 31.700 0.026 0.000 0.764 15 G N 1.983 110.794 108.800 0.018 0.000 2.218 15 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.216 15 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.216 15 G C 0.584 175.485 174.900 0.001 0.000 0.994 15 G CA -0.201 44.906 45.100 0.011 0.000 0.637 15 G HN 0.849 nan 8.290 nan 0.000 0.505 16 G N -0.288 108.509 108.800 -0.005 0.000 2.509 16 G HA2 0.618 4.578 3.960 -0.000 0.000 0.269 16 G HA3 0.618 4.578 3.960 -0.000 0.000 0.269 16 G C -0.161 174.710 174.900 -0.049 0.000 1.416 16 G CA 0.601 45.687 45.100 -0.023 0.000 1.052 16 G HN 0.907 nan 8.290 nan 0.000 0.542 17 S N -1.071 114.587 115.700 -0.070 0.000 2.542 17 S HA 0.689 5.159 4.470 -0.000 0.000 0.293 17 S C -1.350 173.169 174.600 -0.136 0.000 1.089 17 S CA -0.452 57.679 58.200 -0.114 0.000 0.961 17 S CB 1.648 64.786 63.200 -0.103 0.000 1.062 17 S HN 0.304 nan 8.310 nan 0.000 0.483 18 L N 2.280 123.379 121.223 -0.206 0.000 2.422 18 L HA 0.565 4.905 4.340 -0.000 0.000 0.264 18 L C -0.296 176.420 176.870 -0.257 0.000 0.984 18 L CA -0.392 54.320 54.840 -0.214 0.000 0.819 18 L CB 1.956 43.864 42.059 -0.252 0.000 1.330 18 L HN 0.699 nan 8.230 nan 0.000 0.410 19 R N 3.783 124.174 120.500 -0.182 0.000 2.272 19 R HA 0.581 4.921 4.340 -0.000 0.000 0.323 19 R C -1.175 175.063 176.300 -0.104 0.000 1.002 19 R CA -0.528 55.482 56.100 -0.150 0.000 0.900 19 R CB 0.554 30.802 30.300 -0.087 0.000 1.151 19 R HN 0.584 nan 8.270 nan 0.000 0.507 20 L N 2.554 123.655 121.223 -0.203 0.000 2.397 20 L HA 0.334 4.674 4.340 -0.000 0.000 0.271 20 L C 0.233 177.166 176.870 0.105 0.000 1.148 20 L CA -0.301 54.456 54.840 -0.139 0.000 0.825 20 L CB 1.529 43.319 42.059 -0.447 0.000 1.117 20 L HN 0.558 nan 8.230 nan 0.000 0.456 21 S N 0.768 116.568 115.700 0.167 0.000 2.621 21 S HA 0.554 5.024 4.470 -0.000 0.000 0.302 21 S C -0.898 173.814 174.600 0.187 0.000 1.093 21 S CA -0.575 57.700 58.200 0.125 0.000 1.017 21 S CB 2.074 65.296 63.200 0.036 0.000 1.077 21 S HN 0.745 nan 8.310 nan 0.000 0.517 22 c N 2.463 121.072 118.600 0.015 0.000 2.505 22 c HA 0.794 5.364 4.570 -0.000 0.000 0.342 22 c C -0.324 173.661 174.090 -0.175 0.000 1.121 22 c CA -0.505 55.796 56.329 -0.047 0.000 1.306 22 c CB -0.601 41.799 42.510 -0.184 0.000 1.897 22 c HN 0.944 nan 8.230 nan 0.000 0.446 23 A N 4.802 127.535 122.820 -0.145 0.000 2.252 23 A HA 0.789 5.109 4.320 -0.000 0.000 0.309 23 A C 0.334 177.793 177.584 -0.208 0.000 1.285 23 A CA 0.213 52.128 52.037 -0.204 0.000 0.900 23 A CB 0.499 19.415 19.000 -0.140 0.000 1.157 23 A HN 1.823 nan 8.150 nan 0.000 0.536 24 A N 2.614 125.222 122.820 -0.352 0.000 2.293 24 A HA 0.855 5.175 4.320 -0.000 0.000 0.302 24 A C 0.381 177.777 177.584 -0.314 0.000 1.119 24 A CA 0.164 52.011 52.037 -0.316 0.000 0.823 24 A CB 0.533 19.214 19.000 -0.531 0.000 1.097 24 A HN 1.912 nan 8.150 nan 0.000 0.491 25 S N -0.741 114.835 115.700 -0.207 0.000 2.565 25 S HA 0.655 5.125 4.470 -0.000 0.000 0.269 25 S C 0.025 174.581 174.600 -0.073 0.000 1.153 25 S CA -0.182 57.914 58.200 -0.173 0.000 0.835 25 S CB 0.843 63.989 63.200 -0.091 0.000 1.122 25 S HN 2.557 nan 8.310 nan 0.000 0.462 26 G N 1.049 109.806 108.800 -0.071 0.000 2.354 26 G HA2 0.242 4.202 3.960 -0.000 0.000 0.278 26 G HA3 0.242 4.202 3.960 -0.000 0.000 0.278 26 G C -0.292 174.725 174.900 0.195 0.000 0.953 26 G CA 0.578 45.701 45.100 0.038 0.000 1.346 26 G HN 2.271 nan 8.290 nan 0.000 0.467 27 F N -2.591 117.337 119.950 -0.037 0.000 2.728 27 F HA 0.349 4.876 4.527 -0.000 0.000 0.322 27 F C -0.292 175.516 175.800 0.012 0.000 1.092 27 F CA -0.806 57.175 58.000 -0.031 0.000 0.895 27 F CB -0.328 38.600 39.000 -0.120 0.000 1.471 27 F HN 0.390 nan 8.300 nan 0.000 0.486 28 T N 4.646 119.270 114.554 0.117 0.000 2.765 28 T HA 0.089 4.439 4.350 -0.000 0.000 0.284 28 T C 0.520 175.274 174.700 0.090 0.000 0.946 28 T CA 0.393 62.530 62.100 0.062 0.000 1.185 28 T CB 0.138 69.085 68.868 0.132 0.000 0.887 28 T HN 0.607 nan 8.240 nan 0.000 0.532 29 F N 3.438 123.214 119.950 -0.290 0.000 2.335 29 F HA 0.002 4.529 4.527 -0.000 0.000 0.296 29 F C 2.408 178.208 175.800 -0.000 0.000 1.091 29 F CA 1.026 58.867 58.000 -0.266 0.000 1.399 29 F CB -0.236 38.527 39.000 -0.394 0.000 1.067 29 F HN 0.581 nan 8.300 nan 0.000 0.520 30 S N 0.099 115.807 115.700 0.013 0.000 2.507 30 S HA -0.004 4.466 4.470 -0.000 0.000 0.235 30 S C 1.983 176.541 174.600 -0.070 0.000 0.988 30 S CA 0.689 58.855 58.200 -0.056 0.000 0.944 30 S CB -0.673 62.540 63.200 0.021 0.000 0.762 30 S HN 0.370 nan 8.310 nan 0.000 0.526 31 A N -0.149 122.675 122.820 0.008 0.000 1.956 31 A HA 0.354 4.674 4.320 -0.000 0.000 0.212 31 A C 0.501 178.034 177.584 -0.084 0.000 1.188 31 A CA -0.085 51.938 52.037 -0.024 0.000 0.675 31 A CB -0.574 18.427 19.000 0.003 0.000 0.845 31 A HN 0.520 nan 8.150 nan 0.000 0.455 32 Y N 0.757 120.974 120.300 -0.138 0.000 2.497 32 Y HA 0.355 4.905 4.550 -0.000 0.000 0.334 32 Y C 1.364 177.130 175.900 -0.223 0.000 1.199 32 Y CA 0.303 58.314 58.100 -0.148 0.000 1.425 32 Y CB 0.451 38.900 38.460 -0.019 0.000 1.291 32 Y HN 0.222 nan 8.280 nan 0.000 0.562 33 G N 4.780 113.513 108.800 -0.111 0.000 2.403 33 G HA2 0.438 4.398 3.960 -0.000 0.000 0.259 33 G HA3 0.438 4.398 3.960 -0.000 0.000 0.259 33 G C -0.451 174.426 174.900 -0.039 0.000 1.244 33 G CA -0.744 44.299 45.100 -0.095 0.000 0.849 33 G HN 0.380 nan 8.290 nan 0.000 0.532 34 M N 0.652 120.207 119.600 -0.075 0.000 2.777 34 M HA 0.791 5.271 4.480 -0.000 0.000 0.307 34 M C 0.425 176.675 176.300 -0.084 0.000 1.228 34 M CA -0.599 54.648 55.300 -0.088 0.000 0.871 34 M CB 1.680 34.217 32.600 -0.105 0.000 1.721 34 M HN 0.824 nan 8.290 nan 0.000 0.487 35 G N -0.044 108.650 108.800 -0.177 0.000 2.349 35 G HA2 0.503 4.463 3.960 -0.000 0.000 0.294 35 G HA3 0.503 4.463 3.960 -0.000 0.000 0.294 35 G C -2.859 171.891 174.900 -0.250 0.000 1.380 35 G CA -0.845 44.183 45.100 -0.119 0.000 0.811 35 G HN 0.614 nan 8.290 nan 0.000 0.519 36 W N -0.471 120.785 121.300 -0.074 0.000 2.689 36 W HA 0.712 5.372 4.660 0.000 0.000 0.340 36 W C -0.215 176.287 176.519 -0.028 0.000 1.060 36 W CA -0.753 56.589 57.345 -0.004 0.000 1.218 36 W CB 2.520 32.032 29.460 0.086 0.000 1.410 36 W HN 0.339 nan 8.180 nan 0.000 0.528 37 V N 2.672 122.800 119.914 0.358 0.000 2.962 37 V HA 0.654 4.774 4.120 -0.000 0.000 0.313 37 V C -0.253 176.034 176.094 0.321 0.000 1.099 37 V CA -1.328 61.171 62.300 0.331 0.000 0.971 37 V CB 2.117 34.180 31.823 0.400 0.000 1.028 37 V HN 0.631 nan 8.190 nan 0.000 0.430 38 R N 2.160 122.748 120.500 0.147 0.000 2.930 38 R HA 0.856 5.196 4.340 -0.000 0.000 0.257 38 R C -1.112 175.195 176.300 0.012 0.000 1.107 38 R CA -0.955 55.060 56.100 -0.142 0.000 0.999 38 R CB 2.088 32.000 30.300 -0.647 0.000 1.209 38 R HN 0.595 nan 8.270 nan 0.000 0.486 39 Q N 0.953 120.705 119.800 -0.080 0.000 2.567 39 Q HA 0.364 4.704 4.340 -0.000 0.000 0.233 39 Q C -1.561 174.430 176.000 -0.015 0.000 0.833 39 Q CA -0.417 55.403 55.803 0.029 0.000 0.844 39 Q CB 2.024 30.854 28.738 0.153 0.000 1.423 39 Q HN 0.870 nan 8.270 nan 0.000 0.442 40 A N 4.750 127.571 122.820 0.002 0.000 2.511 40 A HA 0.381 4.701 4.320 -0.000 0.000 0.242 40 A C -2.121 175.485 177.584 0.037 0.000 1.069 40 A CA -0.782 51.267 52.037 0.021 0.000 0.763 40 A CB -0.237 18.785 19.000 0.036 0.000 1.001 40 A HN 0.534 nan 8.150 nan 0.000 0.498 41 P HA 0.074 nan 4.420 nan 0.000 0.256 41 P C 1.027 178.357 177.300 0.050 0.000 1.173 41 P CA 1.833 64.962 63.100 0.049 0.000 0.768 41 P CB 0.181 31.919 31.700 0.062 0.000 0.758 42 G N 2.236 111.064 108.800 0.047 0.000 2.241 42 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.244 42 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.244 42 G C 0.295 175.220 174.900 0.041 0.000 0.998 42 G CA -0.084 45.042 45.100 0.043 0.000 0.621 42 G HN 0.499 nan 8.290 nan 0.000 0.519 43 K N 1.032 121.459 120.400 0.044 0.000 2.148 43 K HA 0.661 4.981 4.320 -0.000 0.000 0.239 43 K C 1.157 177.788 176.600 0.051 0.000 1.018 43 K CA 0.120 56.434 56.287 0.045 0.000 0.923 43 K CB 0.417 32.944 32.500 0.046 0.000 1.117 43 K HN 0.344 nan 8.250 nan 0.000 0.477 44 G N -0.066 108.766 108.800 0.054 0.000 2.510 44 G HA2 0.474 4.434 3.960 -0.000 0.000 0.280 44 G HA3 0.474 4.434 3.960 -0.000 0.000 0.280 44 G C -0.476 174.478 174.900 0.089 0.000 1.386 44 G CA -0.707 44.431 45.100 0.064 0.000 1.047 44 G HN 0.313 nan 8.290 nan 0.000 0.527 45 L N -0.574 120.717 121.223 0.113 0.000 2.334 45 L HA 0.421 4.761 4.340 -0.000 0.000 0.277 45 L C 1.192 178.172 176.870 0.184 0.000 1.075 45 L CA -0.362 54.580 54.840 0.169 0.000 0.804 45 L CB 1.947 44.132 42.059 0.209 0.000 1.174 45 L HN 0.763 nan 8.230 nan 0.000 0.438 46 E N 1.969 122.291 120.200 0.204 0.000 2.094 46 E HA -0.015 4.335 4.350 -0.000 0.000 0.193 46 E C -0.887 175.933 176.600 0.366 0.000 0.950 46 E CA 0.023 56.553 56.400 0.217 0.000 0.842 46 E CB 0.403 30.187 29.700 0.140 0.000 0.816 46 E HN 0.528 nan 8.360 nan 0.000 0.465 47 W N -0.567 120.821 121.300 0.147 0.000 3.079 47 W HA -0.240 4.420 4.660 -0.000 0.000 0.460 47 W C -0.742 175.867 176.519 0.151 0.000 1.849 47 W CA -0.183 57.251 57.345 0.148 0.000 0.459 47 W CB -0.969 28.559 29.460 0.113 0.000 2.859 47 W HN -0.042 nan 8.180 nan 0.000 0.417 48 V N 3.041 122.630 119.914 -0.543 0.000 2.690 48 V HA 0.343 4.463 4.120 -0.000 0.000 0.240 48 V C 1.125 176.649 176.094 -0.950 0.000 1.078 48 V CA 1.495 63.515 62.300 -0.467 0.000 1.102 48 V CB 0.714 32.546 31.823 0.015 0.000 0.800 48 V HN 0.562 nan 8.190 nan 0.000 0.479 49 S N -1.406 113.647 115.700 -1.078 0.000 2.537 49 S HA 0.681 5.151 4.470 -0.000 0.000 0.271 49 S C -1.038 173.347 174.600 -0.359 0.000 1.148 49 S CA -0.302 57.456 58.200 -0.737 0.000 0.868 49 S CB 2.177 65.261 63.200 -0.192 0.000 1.115 49 S HN 0.267 nan 8.310 nan 0.000 0.461 50 S N 1.616 117.283 115.700 -0.053 0.000 2.599 50 S HA 0.787 5.257 4.470 -0.000 0.000 0.287 50 S C -1.421 173.189 174.600 0.016 0.000 1.105 50 S CA -0.578 57.694 58.200 0.120 0.000 0.899 50 S CB 1.699 65.107 63.200 0.347 0.000 1.100 50 S HN 0.681 nan 8.310 nan 0.000 0.482 51 I N 1.260 121.843 120.570 0.021 0.000 2.571 51 I HA 0.619 4.789 4.170 -0.000 0.000 0.289 51 I C 0.273 176.382 176.117 -0.014 0.000 1.115 51 I CA -0.310 60.994 61.300 0.006 0.000 1.045 51 I CB 1.281 39.298 38.000 0.028 0.000 1.238 51 I HN 0.755 nan 8.210 nan 0.000 0.424 52 G N 3.737 112.528 108.800 -0.015 0.000 2.594 52 G HA2 0.221 4.181 3.960 -0.000 0.000 0.243 52 G HA3 0.221 4.181 3.960 -0.000 0.000 0.243 52 G C 1.041 175.900 174.900 -0.068 0.000 1.229 52 G CA 0.238 45.312 45.100 -0.043 0.000 0.843 52 G HN 0.941 nan 8.290 nan 0.000 0.578 53 S N 0.360 116.002 115.700 -0.097 0.000 2.393 53 S HA -0.273 4.197 4.470 -0.000 0.000 0.235 53 S C 1.850 176.383 174.600 -0.112 0.000 1.061 53 S CA 2.065 60.192 58.200 -0.123 0.000 1.129 53 S CB -0.750 62.380 63.200 -0.118 0.000 1.011 53 S HN 1.202 nan 8.310 nan 0.000 0.436 54 S N 1.398 117.058 115.700 -0.066 0.000 2.526 54 S HA 0.622 5.092 4.470 -0.000 0.000 0.247 54 S C 0.916 175.511 174.600 -0.010 0.000 1.076 54 S CA -0.263 57.914 58.200 -0.038 0.000 1.105 54 S CB -0.613 62.574 63.200 -0.022 0.000 0.793 54 S HN 1.571 nan 8.310 nan 0.000 0.458 55 G N 0.656 109.450 108.800 -0.011 0.000 2.741 55 G HA2 0.261 4.221 3.960 -0.000 0.000 0.222 55 G HA3 0.261 4.221 3.960 -0.000 0.000 0.222 55 G C 0.686 175.601 174.900 0.025 0.000 1.364 55 G CA -0.158 44.957 45.100 0.025 0.000 0.866 55 G HN 1.704 nan 8.290 nan 0.000 0.555 56 G N -1.178 107.649 108.800 0.045 0.000 3.548 56 G HA2 0.095 4.055 3.960 -0.000 0.000 0.224 56 G HA3 0.095 4.055 3.960 -0.000 0.000 0.224 56 G C 1.869 176.799 174.900 0.049 0.000 1.351 56 G CA 1.468 46.597 45.100 0.047 0.000 0.905 56 G HN 2.595 nan 8.290 nan 0.000 0.561 57 G N 2.090 110.910 108.800 0.032 0.000 3.008 57 G HA2 0.533 4.493 3.960 -0.000 0.000 0.272 57 G HA3 0.533 4.493 3.960 -0.000 0.000 0.272 57 G C 0.511 175.435 174.900 0.039 0.000 0.764 57 G CA 1.474 46.595 45.100 0.035 0.000 2.029 57 G HN 1.467 nan 8.290 nan 0.000 0.587 58 T N -1.154 113.430 114.554 0.051 0.000 2.907 58 T HA 0.768 5.118 4.350 -0.000 0.000 0.284 58 T C -0.134 174.553 174.700 -0.023 0.000 1.004 58 T CA -0.268 61.829 62.100 -0.005 0.000 1.063 58 T CB 2.177 71.062 68.868 0.029 0.000 0.992 58 T HN 0.895 nan 8.240 nan 0.000 0.483 59 A N 2.235 124.916 122.820 -0.231 0.000 2.520 59 A HA 0.737 5.057 4.320 -0.000 0.000 0.298 59 A C -1.874 175.467 177.584 -0.405 0.000 1.051 59 A CA -0.952 51.047 52.037 -0.063 0.000 0.690 59 A CB 1.161 20.299 19.000 0.230 0.000 1.281 59 A HN 0.849 nan 8.150 nan 0.000 0.402 60 Y N 0.079 120.505 120.300 0.211 0.000 2.553 60 Y HA 0.647 5.197 4.550 0.000 0.000 0.347 60 Y C 0.535 176.528 175.900 0.155 0.000 1.019 60 Y CA -0.460 57.662 58.100 0.036 0.000 1.032 60 Y CB 2.324 40.801 38.460 0.027 0.000 1.284 60 Y HN 0.948 nan 8.280 nan 0.000 0.466 61 A N 1.469 124.378 122.820 0.149 0.000 2.362 61 A HA 0.225 4.545 4.320 -0.000 0.000 0.276 61 A C 0.725 178.404 177.584 0.158 0.000 1.153 61 A CA -0.410 51.802 52.037 0.293 0.000 0.813 61 A CB 0.059 19.183 19.000 0.205 0.000 1.081 61 A HN 0.931 nan 8.150 nan 0.000 0.507 62 D N 1.897 122.397 120.400 0.166 0.000 2.339 62 D HA -0.246 4.394 4.640 -0.000 0.000 0.189 62 D C 2.155 178.466 176.300 0.019 0.000 1.022 62 D CA 2.574 56.626 54.000 0.087 0.000 0.884 62 D CB -0.183 40.664 40.800 0.079 0.000 0.916 62 D HN 0.715 nan 8.370 nan 0.000 0.453 63 S N -0.859 114.842 115.700 0.002 0.000 2.603 63 S HA -0.001 4.469 4.470 -0.000 0.000 0.229 63 S C 1.730 176.218 174.600 -0.187 0.000 0.972 63 S CA 0.869 59.034 58.200 -0.059 0.000 0.935 63 S CB 0.041 63.222 63.200 -0.032 0.000 0.769 63 S HN 0.282 nan 8.310 nan 0.000 0.536 64 V N -3.443 116.323 119.914 -0.247 0.000 3.539 64 V HA 0.405 4.525 4.120 -0.000 0.000 0.262 64 V C 0.558 176.483 176.094 -0.282 0.000 1.381 64 V CA -0.537 61.454 62.300 -0.514 0.000 1.060 64 V CB -0.870 30.341 31.823 -1.020 0.000 0.842 64 V HN 0.226 nan 8.190 nan 0.000 0.445 65 K N 1.848 122.172 120.400 -0.127 0.000 2.510 65 K HA 0.176 4.496 4.320 -0.000 0.000 0.272 65 K C 1.319 177.846 176.600 -0.122 0.000 1.025 65 K CA 1.582 57.804 56.287 -0.109 0.000 1.134 65 K CB -0.297 32.206 32.500 0.006 0.000 0.827 65 K HN 1.006 nan 8.250 nan 0.000 0.485 66 G N 3.544 112.240 108.800 -0.174 0.000 2.176 66 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.253 66 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.253 66 G C 0.611 175.482 174.900 -0.050 0.000 0.979 66 G CA 0.498 45.536 45.100 -0.103 0.000 0.641 66 G HN 0.726 nan 8.290 nan 0.000 0.530 67 R N -1.590 118.911 120.500 0.003 0.000 2.507 67 R HA 0.406 4.746 4.340 -0.000 0.000 0.230 67 R C -0.150 176.359 176.300 0.348 0.000 0.897 67 R CA -0.012 56.183 56.100 0.158 0.000 1.006 67 R CB 0.645 31.069 30.300 0.206 0.000 1.341 67 R HN 0.235 nan 8.270 nan 0.000 0.604 68 F N 1.083 120.923 119.950 -0.184 0.000 2.495 68 F HA 0.466 4.993 4.527 -0.000 0.000 0.327 68 F C -0.078 175.589 175.800 -0.222 0.000 1.103 68 F CA -1.021 56.890 58.000 -0.148 0.000 0.949 68 F CB 2.292 41.259 39.000 -0.055 0.000 1.142 68 F HN -0.297 nan 8.300 nan 0.000 0.457 69 T N 4.576 119.171 114.554 0.068 0.000 2.949 69 T HA 0.423 4.773 4.350 -0.000 0.000 0.300 69 T C -0.457 174.398 174.700 0.258 0.000 0.988 69 T CA -0.383 61.820 62.100 0.172 0.000 0.993 69 T CB 1.280 70.180 68.868 0.055 0.000 0.984 69 T HN 0.517 nan 8.240 nan 0.000 0.442 70 I N 3.798 124.631 120.570 0.439 0.000 2.519 70 I HA 0.557 4.727 4.170 -0.000 0.000 0.287 70 I C 0.284 176.560 176.117 0.265 0.000 1.047 70 I CA 0.367 61.854 61.300 0.311 0.000 1.381 70 I CB 0.535 38.680 38.000 0.241 0.000 1.417 70 I HN 0.819 nan 8.210 nan 0.000 0.540 71 S N 7.056 122.930 115.700 0.290 0.000 2.794 71 S HA 0.792 5.262 4.470 -0.000 0.000 0.299 71 S C -0.890 173.910 174.600 0.333 0.000 1.179 71 S CA -1.016 57.345 58.200 0.268 0.000 0.838 71 S CB 2.104 65.439 63.200 0.224 0.000 1.206 71 S HN 0.899 nan 8.310 nan 0.000 0.523 72 R N 0.014 120.706 120.500 0.320 0.000 2.634 72 R HA 0.545 4.885 4.340 -0.000 0.000 0.263 72 R C -2.637 173.851 176.300 0.314 0.000 1.060 72 R CA -0.587 55.712 56.100 0.330 0.000 0.898 72 R CB 1.376 31.832 30.300 0.261 0.000 1.253 72 R HN 0.664 nan 8.270 nan 0.000 0.461 73 D N 1.703 122.294 120.400 0.318 0.000 2.481 73 D HA 0.245 4.885 4.640 -0.000 0.000 0.246 73 D C -0.507 175.913 176.300 0.201 0.000 1.109 73 D CA -0.532 53.614 54.000 0.242 0.000 0.845 73 D CB 1.773 42.732 40.800 0.265 0.000 1.160 73 D HN 0.576 nan 8.370 nan 0.000 0.534 74 N N 0.849 119.671 118.700 0.203 0.000 2.354 74 N HA -0.129 4.611 4.740 -0.000 0.000 0.179 74 N C 1.730 177.300 175.510 0.101 0.000 1.021 74 N CA 0.862 54.049 53.050 0.230 0.000 0.887 74 N CB 0.061 38.662 38.487 0.190 0.000 0.974 74 N HN 0.474 nan 8.380 nan 0.000 0.437 75 S N -0.440 115.297 115.700 0.062 0.000 2.507 75 S HA 0.055 4.525 4.470 -0.000 0.000 0.235 75 S C 1.335 175.928 174.600 -0.013 0.000 0.988 75 S CA 0.766 58.980 58.200 0.023 0.000 0.944 75 S CB 0.022 63.239 63.200 0.027 0.000 0.762 75 S HN 0.185 nan 8.310 nan 0.000 0.526 76 K N 0.406 120.788 120.400 -0.031 0.000 2.438 76 K HA 0.264 4.584 4.320 -0.000 0.000 0.206 76 K C -0.557 175.906 176.600 -0.228 0.000 1.081 76 K CA -0.137 56.099 56.287 -0.084 0.000 1.053 76 K CB 0.133 32.621 32.500 -0.021 0.000 0.908 76 K HN 0.331 nan 8.250 nan 0.000 0.556 77 N N 1.983 120.482 118.700 -0.335 0.000 2.699 77 N HA -0.160 4.580 4.740 -0.000 0.000 0.256 77 N C -1.510 173.433 175.510 -0.944 0.000 0.993 77 N CA 1.175 53.706 53.050 -0.866 0.000 0.759 77 N CB -0.840 37.210 38.487 -0.727 0.000 0.906 77 N HN 0.183 nan 8.380 nan 0.000 0.541 78 T N -1.412 112.760 114.554 -0.637 0.000 2.928 78 T HA 0.510 4.860 4.350 -0.000 0.000 0.296 78 T C -0.462 174.032 174.700 -0.343 0.000 1.000 78 T CA -0.830 60.956 62.100 -0.523 0.000 0.989 78 T CB 2.175 70.713 68.868 -0.550 0.000 1.005 78 T HN 0.187 nan 8.240 nan 0.000 0.442 79 L N 3.655 124.750 121.223 -0.214 0.000 2.275 79 L HA 0.605 4.945 4.340 -0.000 0.000 0.288 79 L C -1.379 175.475 176.870 -0.027 0.000 1.046 79 L CA -0.382 54.462 54.840 0.008 0.000 0.805 79 L CB 0.100 42.180 42.059 0.034 0.000 1.193 79 L HN 0.655 nan 8.230 nan 0.000 0.426 80 Y N 4.861 125.338 120.300 0.294 0.000 2.432 80 Y HA 0.639 5.189 4.550 -0.000 0.000 0.322 80 Y C -0.418 175.677 175.900 0.325 0.000 1.246 80 Y CA -0.667 57.594 58.100 0.269 0.000 1.268 80 Y CB 1.535 40.068 38.460 0.122 0.000 1.276 80 Y HN 0.517 nan 8.280 nan 0.000 0.499 81 L N 2.424 123.759 121.223 0.187 0.000 2.518 81 L HA 0.396 4.736 4.340 -0.000 0.000 0.262 81 L C -1.131 175.547 176.870 -0.320 0.000 0.982 81 L CA -0.603 54.127 54.840 -0.184 0.000 0.873 81 L CB 1.332 42.829 42.059 -0.937 0.000 1.198 81 L HN 0.637 nan 8.230 nan 0.000 0.427 82 Q N 4.395 124.072 119.800 -0.205 0.000 2.296 82 Q HA 0.593 4.933 4.340 -0.000 0.000 0.262 82 Q C -1.220 174.475 176.000 -0.507 0.000 0.981 82 Q CA 0.554 56.190 55.803 -0.278 0.000 0.905 82 Q CB 0.922 29.567 28.738 -0.155 0.000 1.186 82 Q HN 0.670 nan 8.270 nan 0.000 0.399 83 M N 3.992 123.219 119.600 -0.622 0.000 2.253 83 M HA 0.495 4.975 4.480 -0.000 0.000 0.314 83 M C -0.881 175.175 176.300 -0.406 0.000 1.019 83 M CA -0.856 53.882 55.300 -0.937 0.000 0.932 83 M CB 1.762 33.590 32.600 -1.287 0.000 1.606 83 M HN 0.550 nan 8.290 nan 0.000 0.430 84 N N 0.035 118.621 118.700 -0.189 0.000 2.653 84 N HA 0.439 5.178 4.740 -0.000 0.000 0.294 84 N C -0.362 175.178 175.510 0.050 0.000 1.305 84 N CA -0.645 52.373 53.050 -0.053 0.000 0.827 84 N CB 1.486 39.949 38.487 -0.040 0.000 1.415 84 N HN 0.666 nan 8.380 nan 0.000 0.546 85 S N -0.274 115.444 115.700 0.029 0.000 3.427 85 S HA -0.196 4.274 4.470 -0.000 0.000 0.373 85 S C 0.110 174.756 174.600 0.075 0.000 0.973 85 S CA 0.262 58.489 58.200 0.044 0.000 1.218 85 S CB -1.624 61.600 63.200 0.041 0.000 0.912 85 S HN 0.325 nan 8.310 nan 0.000 0.483 86 L N 0.789 122.056 121.223 0.073 0.000 2.426 86 L HA 0.300 4.640 4.340 -0.000 0.000 0.271 86 L C 1.029 177.945 176.870 0.078 0.000 1.169 86 L CA 0.287 55.189 54.840 0.103 0.000 0.836 86 L CB 0.442 42.542 42.059 0.067 0.000 1.112 86 L HN 0.284 nan 8.230 nan 0.000 0.465 87 R N 1.459 122.013 120.500 0.090 0.000 2.856 87 R HA 0.512 4.852 4.340 -0.000 0.000 0.258 87 R C 0.831 177.178 176.300 0.077 0.000 1.066 87 R CA -0.296 55.845 56.100 0.067 0.000 1.045 87 R CB 1.010 31.343 30.300 0.054 0.000 1.178 87 R HN 0.699 nan 8.270 nan 0.000 0.499 88 A N 0.956 123.815 122.820 0.065 0.000 2.019 88 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 88 A C 1.338 178.971 177.584 0.082 0.000 1.164 88 A CA 1.539 53.620 52.037 0.073 0.000 0.644 88 A CB -0.388 18.647 19.000 0.058 0.000 0.805 88 A HN 0.796 nan 8.150 nan 0.000 0.449 89 E N 0.244 120.487 120.200 0.072 0.000 2.478 89 E HA -0.072 4.278 4.350 -0.000 0.000 0.198 89 E C 0.829 177.486 176.600 0.095 0.000 1.046 89 E CA 0.817 57.259 56.400 0.069 0.000 0.870 89 E CB 0.005 29.734 29.700 0.048 0.000 0.818 89 E HN 0.532 nan 8.360 nan 0.000 0.527 90 D N 0.104 120.582 120.400 0.130 0.000 2.346 90 D HA -0.007 4.633 4.640 -0.000 0.000 0.206 90 D C 0.017 176.475 176.300 0.263 0.000 1.001 90 D CA 0.380 54.507 54.000 0.211 0.000 0.871 90 D CB 0.165 41.115 40.800 0.250 0.000 0.943 90 D HN 0.048 nan 8.370 nan 0.000 0.518 91 T N 1.670 116.335 114.554 0.185 0.000 2.849 91 T HA 0.332 4.682 4.350 -0.000 0.000 0.289 91 T C 0.326 175.121 174.700 0.159 0.000 1.010 91 T CA 0.310 62.518 62.100 0.180 0.000 1.161 91 T CB 0.757 69.708 68.868 0.139 0.000 0.989 91 T HN 0.210 nan 8.240 nan 0.000 0.523 92 A N 2.983 125.910 122.820 0.178 0.000 2.375 92 A HA 0.567 4.887 4.320 -0.000 0.000 0.299 92 A C -1.438 176.153 177.584 0.012 0.000 1.044 92 A CA -0.817 51.230 52.037 0.017 0.000 0.585 92 A CB 0.673 19.557 19.000 -0.193 0.000 1.438 92 A HN 0.577 nan 8.150 nan 0.000 0.574 93 V N 1.078 120.887 119.914 -0.176 0.000 2.347 93 V HA 0.453 4.573 4.120 -0.000 0.000 0.280 93 V C -1.264 174.585 176.094 -0.409 0.000 1.021 93 V CA -0.098 62.072 62.300 -0.217 0.000 0.847 93 V CB 0.592 32.214 31.823 -0.334 0.000 0.990 93 V HN 0.628 nan 8.190 nan 0.000 0.444 94 Y N 4.470 124.707 120.300 -0.105 0.000 2.341 94 Y HA 0.497 5.047 4.550 -0.000 0.000 0.340 94 Y C -0.205 175.772 175.900 0.130 0.000 0.997 94 Y CA -0.345 57.803 58.100 0.079 0.000 1.149 94 Y CB 0.925 39.420 38.460 0.058 0.000 1.171 94 Y HN 0.529 nan 8.280 nan 0.000 0.494 95 Y N 2.099 122.671 120.300 0.453 0.000 2.320 95 Y HA 0.322 4.872 4.550 0.000 0.000 0.334 95 Y C 0.375 176.461 175.900 0.309 0.000 1.055 95 Y CA -1.019 57.321 58.100 0.401 0.000 1.143 95 Y CB 0.948 39.687 38.460 0.465 0.000 1.193 95 Y HN 0.614 nan 8.280 nan 0.000 0.477 96 c N 3.579 122.294 118.600 0.192 0.000 2.601 96 c HA 0.878 5.448 4.570 -0.000 0.000 0.409 96 c C 0.111 174.038 174.090 -0.271 0.000 1.293 96 c CA -0.072 55.976 56.329 -0.468 0.000 2.101 96 c CB -1.416 40.781 42.510 -0.522 0.000 2.639 96 c HN 0.925 nan 8.230 nan 0.000 0.592 97 A N 3.827 126.368 122.820 -0.464 0.000 2.608 97 A HA 0.857 5.177 4.320 -0.000 0.000 0.292 97 A C -0.588 176.757 177.584 -0.398 0.000 1.066 97 A CA 0.114 51.836 52.037 -0.524 0.000 0.676 97 A CB 0.860 19.220 19.000 -1.065 0.000 1.277 97 A HN 1.765 nan 8.150 nan 0.000 0.413 98 G N -0.082 108.527 108.800 -0.319 0.000 2.659 98 G HA2 0.657 4.616 3.960 -0.000 0.000 0.296 98 G HA3 0.657 4.616 3.960 -0.000 0.000 0.296 98 G C -1.210 173.712 174.900 0.037 0.000 1.369 98 G CA -0.270 44.772 45.100 -0.096 0.000 0.937 98 G HN 1.076 nan 8.290 nan 0.000 0.485 99 E N 1.393 121.642 120.200 0.081 0.000 2.176 99 E HA 0.412 4.762 4.350 -0.000 0.000 0.267 99 E C 0.629 177.012 176.600 -0.362 0.000 0.893 99 E CA -0.940 55.433 56.400 -0.044 0.000 0.761 99 E CB 2.267 31.955 29.700 -0.020 0.000 1.133 99 E HN 0.295 nan 8.360 nan 0.000 0.409 100 L N 3.521 124.336 121.223 -0.679 0.000 2.043 100 L HA -0.007 4.333 4.340 -0.000 0.000 0.212 100 L C -0.242 176.171 176.870 -0.761 0.000 1.075 100 L CA 2.020 56.184 54.840 -1.128 0.000 0.752 100 L CB -0.339 41.104 42.059 -1.026 0.000 0.891 100 L HN 0.725 nan 8.230 nan 0.000 0.432 101 L N -2.000 118.911 121.223 -0.520 0.000 2.409 101 L HA 0.437 4.777 4.340 -0.000 0.000 0.255 101 L C -2.375 174.376 176.870 -0.198 0.000 1.027 101 L CA -2.159 52.510 54.840 -0.286 0.000 0.834 101 L CB 1.524 43.490 42.059 -0.155 0.000 1.426 101 L HN -0.277 nan 8.230 nan 0.000 0.411 102 P HA 0.050 nan 4.420 nan 0.000 0.263 102 P C -1.035 175.940 177.300 -0.541 0.000 1.195 102 P CA 0.461 63.222 63.100 -0.564 0.000 0.762 102 P CB -0.013 31.218 31.700 -0.781 0.000 0.799 103 Y N 0.181 120.491 120.300 0.017 0.000 4.916 103 Y HA -0.304 4.246 4.550 -0.000 0.000 0.247 103 Y C 1.329 177.248 175.900 0.032 0.000 0.962 103 Y CA 0.518 58.619 58.100 0.003 0.000 1.933 103 Y CB -3.489 34.957 38.460 -0.023 0.000 1.451 103 Y HN 0.402 nan 8.280 nan 0.000 0.539 104 Y N 1.101 121.408 120.300 0.011 0.000 2.274 104 Y HA 0.221 4.771 4.550 -0.000 0.000 0.290 104 Y C 1.792 177.699 175.900 0.012 0.000 1.145 104 Y CA 2.163 60.261 58.100 -0.005 0.000 1.203 104 Y CB -0.107 38.317 38.460 -0.060 0.000 0.984 104 Y HN 0.511 nan 8.280 nan 0.000 0.533 105 G N 0.123 109.040 108.800 0.195 0.000 2.692 105 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.686 105 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.686 105 G C -0.920 174.111 174.900 0.219 0.000 1.243 105 G CA -0.451 44.742 45.100 0.155 0.000 0.782 105 G HN 0.167 nan 8.290 nan 0.000 0.625 106 M N 2.420 122.100 119.600 0.134 0.000 2.292 106 M HA 0.240 4.720 4.480 -0.000 0.000 0.342 106 M C 1.621 178.015 176.300 0.158 0.000 1.538 106 M CA 0.370 55.670 55.300 -0.000 0.000 1.163 106 M CB 0.517 32.927 32.600 -0.316 0.000 1.823 106 M HN 0.636 nan 8.290 nan 0.000 0.462 107 D N 2.718 123.200 120.400 0.137 0.000 2.367 107 D HA 0.023 4.663 4.640 -0.000 0.000 0.207 107 D C -0.355 176.039 176.300 0.157 0.000 1.034 107 D CA 0.365 54.492 54.000 0.213 0.000 0.861 107 D CB 0.265 41.175 40.800 0.184 0.000 0.943 107 D HN 0.347 nan 8.370 nan 0.000 0.515 108 V N 1.153 121.049 119.914 -0.029 0.000 2.444 108 V HA 0.387 4.507 4.120 -0.000 0.000 0.294 108 V C -1.250 174.740 176.094 -0.173 0.000 1.022 108 V CA -0.871 61.364 62.300 -0.107 0.000 0.850 108 V CB 1.203 32.760 31.823 -0.443 0.000 0.992 108 V HN 0.032 nan 8.190 nan 0.000 0.426 109 W N 2.046 123.281 121.300 -0.108 0.000 2.761 109 W HA 0.772 5.432 4.660 -0.000 0.000 0.340 109 W C 0.637 177.135 176.519 -0.035 0.000 1.072 109 W CA -0.562 56.738 57.345 -0.076 0.000 1.215 109 W CB 1.726 31.113 29.460 -0.121 0.000 1.420 109 W HN 0.761 nan 8.180 nan 0.000 0.519 110 G N 0.584 109.549 108.800 0.274 0.000 2.588 110 G HA2 0.323 4.283 3.960 -0.000 0.000 0.281 110 G HA3 0.323 4.283 3.960 -0.000 0.000 0.281 110 G C 0.025 175.131 174.900 0.342 0.000 1.236 110 G CA -0.392 44.855 45.100 0.245 0.000 0.969 110 G HN 0.505 nan 8.290 nan 0.000 0.504 111 Q N -0.622 119.342 119.800 0.273 0.000 2.424 111 Q HA 0.372 4.712 4.340 -0.000 0.000 0.204 111 Q C 1.183 177.422 176.000 0.398 0.000 0.933 111 Q CA 0.528 56.501 55.803 0.283 0.000 0.929 111 Q CB 0.088 28.920 28.738 0.156 0.000 1.037 111 Q HN 1.280 nan 8.270 nan 0.000 0.511 112 G N -0.123 108.887 108.800 0.349 0.000 2.705 112 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.686 112 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.686 112 G C -0.578 174.349 174.900 0.045 0.000 1.285 112 G CA -0.272 44.910 45.100 0.137 0.000 0.800 112 G HN 0.250 nan 8.290 nan 0.000 0.611 113 T N -0.332 114.250 114.554 0.046 0.000 2.908 113 T HA 0.773 5.123 4.350 -0.000 0.000 0.290 113 T C 0.387 175.118 174.700 0.051 0.000 1.034 113 T CA 0.502 62.635 62.100 0.055 0.000 1.010 113 T CB 1.446 70.367 68.868 0.089 0.000 1.068 113 T HN 1.170 nan 8.240 nan 0.000 0.481 114 T N 3.296 117.873 114.554 0.038 0.000 2.728 114 T HA 0.492 4.842 4.350 -0.000 0.000 0.296 114 T C -0.073 174.675 174.700 0.081 0.000 0.940 114 T CA -0.514 61.623 62.100 0.060 0.000 1.013 114 T CB 0.752 69.632 68.868 0.020 0.000 0.912 114 T HN 0.497 nan 8.240 nan 0.000 0.484 115 V N 4.440 124.448 119.914 0.156 0.000 2.509 115 V HA 0.538 4.658 4.120 -0.000 0.000 0.284 115 V C 0.371 176.549 176.094 0.140 0.000 1.047 115 V CA -0.511 61.850 62.300 0.101 0.000 0.952 115 V CB 1.448 33.282 31.823 0.018 0.000 0.988 115 V HN 1.023 nan 8.190 nan 0.000 0.469 116 T N 3.418 118.039 114.554 0.110 0.000 2.916 116 T HA 0.495 4.845 4.350 -0.000 0.000 0.298 116 T C -0.679 174.104 174.700 0.138 0.000 1.031 116 T CA -0.495 61.691 62.100 0.143 0.000 0.993 116 T CB 1.848 70.819 68.868 0.171 0.000 1.045 116 T HN 0.274 nan 8.240 nan 0.000 0.454 117 V N 2.855 122.852 119.914 0.137 0.000 2.333 117 V HA 0.714 4.834 4.120 -0.000 0.000 0.274 117 V C -0.066 176.096 176.094 0.114 0.000 1.028 117 V CA -0.081 62.284 62.300 0.109 0.000 0.851 117 V CB 1.094 32.973 31.823 0.093 0.000 1.000 117 V HN 0.997 nan 8.190 nan 0.000 0.456 118 S N 2.294 118.054 115.700 0.100 0.000 2.547 118 S HA 0.288 4.758 4.470 -0.000 0.000 0.270 118 S C 0.858 175.470 174.600 0.021 0.000 1.150 118 S CA -0.488 57.754 58.200 0.070 0.000 0.850 118 S CB 2.279 65.543 63.200 0.107 0.000 1.118 118 S HN 0.694 nan 8.310 nan 0.000 0.461 119 S N 1.169 116.860 115.700 -0.016 0.000 2.469 119 S HA 0.064 4.534 4.470 -0.000 0.000 0.238 119 S C 1.004 175.569 174.600 -0.057 0.000 0.998 119 S CA 0.740 58.921 58.200 -0.032 0.000 0.957 119 S CB -0.258 62.916 63.200 -0.043 0.000 0.764 119 S HN 0.832 nan 8.310 nan 0.000 0.514 120 A N 1.748 124.506 122.820 -0.102 0.000 2.310 120 A HA 0.568 4.888 4.320 -0.000 0.000 0.260 120 A C 0.461 178.001 177.584 -0.073 0.000 1.112 120 A CA -0.456 51.472 52.037 -0.181 0.000 0.804 120 A CB 0.250 18.952 19.000 -0.496 0.000 1.081 120 A HN 0.309 nan 8.150 nan 0.000 0.499 121 S N -0.798 114.862 115.700 -0.067 0.000 2.549 121 S HA 0.523 4.993 4.470 -0.000 0.000 0.297 121 S C -0.010 174.658 174.600 0.113 0.000 1.115 121 S CA -0.360 57.854 58.200 0.024 0.000 1.059 121 S CB 1.515 64.724 63.200 0.014 0.000 1.046 121 S HN 0.881 nan 8.310 nan 0.000 0.506 122 T N 2.226 116.883 114.554 0.171 0.000 2.749 122 T HA 0.291 4.641 4.350 -0.000 0.000 0.295 122 T C -0.550 174.300 174.700 0.249 0.000 0.936 122 T CA -0.294 61.969 62.100 0.273 0.000 1.060 122 T CB -0.200 68.789 68.868 0.201 0.000 0.904 122 T HN 0.461 nan 8.240 nan 0.000 0.500 123 K N 3.602 124.208 120.400 0.343 0.000 2.324 123 K HA 0.551 4.871 4.320 -0.000 0.000 0.253 123 K C 0.278 177.076 176.600 0.330 0.000 0.932 123 K CA -0.779 55.671 56.287 0.272 0.000 0.799 123 K CB 1.624 34.249 32.500 0.209 0.000 1.154 123 K HN 0.821 nan 8.250 nan 0.000 0.425 124 G N 3.914 112.863 108.800 0.247 0.000 2.415 124 G HA2 0.297 4.257 3.960 -0.000 0.000 0.269 124 G HA3 0.297 4.257 3.960 -0.000 0.000 0.269 124 G C -2.372 172.615 174.900 0.144 0.000 1.209 124 G CA -0.857 44.380 45.100 0.228 0.000 0.835 124 G HN 0.358 nan 8.290 nan 0.000 0.534 125 P HA 0.261 nan 4.420 nan 0.000 0.277 125 P C -0.467 176.855 177.300 0.036 0.000 1.240 125 P CA -0.430 62.720 63.100 0.083 0.000 0.798 125 P CB 1.476 33.161 31.700 -0.024 0.000 0.979 126 S N 0.704 116.441 115.700 0.062 0.000 2.457 126 S HA 0.381 4.850 4.470 -0.000 0.000 0.289 126 S C 0.171 174.672 174.600 -0.165 0.000 1.163 126 S CA -0.668 57.499 58.200 -0.055 0.000 1.078 126 S CB 0.798 64.039 63.200 0.068 0.000 0.987 126 S HN 0.222 nan 8.310 nan 0.000 0.482 127 V N 3.902 123.578 119.914 -0.398 0.000 2.483 127 V HA 0.586 4.706 4.120 -0.000 0.000 0.295 127 V C -0.928 174.774 176.094 -0.654 0.000 1.035 127 V CA -0.508 61.599 62.300 -0.322 0.000 0.896 127 V CB 0.925 32.625 31.823 -0.206 0.000 0.986 127 V HN 0.788 nan 8.190 nan 0.000 0.447 128 F N 4.032 123.984 119.950 0.003 0.000 2.565 128 F HA 0.579 5.106 4.527 -0.000 0.000 0.313 128 F C -2.415 173.398 175.800 0.022 0.000 1.091 128 F CA -2.582 55.426 58.000 0.013 0.000 0.915 128 F CB 2.118 41.129 39.000 0.019 0.000 1.208 128 F HN 0.294 nan 8.300 nan 0.000 0.453 129 P HA 0.210 nan 4.420 nan 0.000 0.271 129 P C -0.734 176.665 177.300 0.165 0.000 1.216 129 P CA -0.016 63.179 63.100 0.160 0.000 0.771 129 P CB 0.565 32.344 31.700 0.132 0.000 0.864 130 L N 2.451 123.767 121.223 0.154 0.000 2.353 130 L HA 0.440 4.780 4.340 -0.000 0.000 0.269 130 L C 0.677 177.604 176.870 0.095 0.000 1.085 130 L CA -0.840 54.068 54.840 0.113 0.000 0.938 130 L CB 0.317 42.441 42.059 0.109 0.000 1.312 130 L HN 0.368 nan 8.230 nan 0.000 0.429 131 A N 4.328 127.195 122.820 0.077 0.000 2.488 131 A HA 0.450 4.770 4.320 -0.000 0.000 0.249 131 A C -2.057 175.550 177.584 0.038 0.000 1.083 131 A CA -0.905 51.171 52.037 0.065 0.000 0.768 131 A CB -0.426 18.610 19.000 0.059 0.000 1.017 131 A HN 0.392 nan 8.150 nan 0.000 0.496 132 P HA 0.045 nan 4.420 nan 0.000 0.265 132 P C 0.099 177.404 177.300 0.009 0.000 1.187 132 P CA 0.264 63.369 63.100 0.008 0.000 0.766 132 P CB 0.522 32.228 31.700 0.011 0.000 0.820 133 S N 1.206 116.905 115.700 -0.001 0.000 2.565 133 S HA 0.167 4.637 4.470 -0.000 0.000 0.276 133 S C 0.761 175.363 174.600 0.003 0.000 1.326 133 S CA -0.397 57.803 58.200 0.000 0.000 1.045 133 S CB -0.049 63.147 63.200 -0.006 0.000 0.918 133 S HN 0.343 nan 8.310 nan 0.000 0.505 134 S N 4.313 120.017 115.700 0.006 0.000 2.614 134 S HA 0.217 4.687 4.470 -0.000 0.000 0.230 134 S C 0.986 175.589 174.600 0.004 0.000 0.952 134 S CA -0.371 57.834 58.200 0.007 0.000 0.949 134 S CB 0.070 63.276 63.200 0.010 0.000 0.786 134 S HN 0.676 nan 8.310 nan 0.000 0.478 135 K N 0.581 120.981 120.400 0.001 0.000 2.399 135 K HA 0.262 4.582 4.320 -0.000 0.000 0.196 135 K C 1.637 178.236 176.600 -0.002 0.000 1.103 135 K CA 0.100 56.387 56.287 -0.000 0.000 0.986 135 K CB 0.062 32.561 32.500 -0.002 0.000 0.952 135 K HN 0.158 nan 8.250 nan 0.000 0.541 136 S N 1.186 116.884 115.700 -0.003 0.000 2.547 136 S HA -0.059 4.411 4.470 -0.000 0.000 0.235 136 S C 1.236 175.835 174.600 -0.002 0.000 0.980 136 S CA 0.942 59.139 58.200 -0.005 0.000 0.941 136 S CB -0.250 62.944 63.200 -0.010 0.000 0.763 136 S HN 0.219 nan 8.310 nan 0.000 0.532 137 T N 1.479 116.033 114.554 0.001 0.000 3.118 137 T HA -0.062 4.288 4.350 -0.000 0.000 0.269 137 T C 1.597 176.298 174.700 0.003 0.000 1.166 137 T CA 1.001 63.104 62.100 0.004 0.000 1.073 137 T CB -0.300 68.572 68.868 0.006 0.000 0.884 137 T HN 0.684 nan 8.240 nan 0.000 0.550 138 S N 0.288 115.989 115.700 0.001 0.000 3.049 138 S HA 0.309 4.779 4.470 -0.000 0.000 0.182 138 S C 1.731 176.331 174.600 0.000 0.000 0.725 138 S CA 0.132 58.332 58.200 0.001 0.000 0.811 138 S CB -0.766 62.434 63.200 0.001 0.000 0.801 138 S HN 0.322 nan 8.310 nan 0.000 0.627 139 G N 1.509 110.309 108.800 -0.001 0.000 2.513 139 G HA2 0.381 4.341 3.960 -0.000 0.000 0.290 139 G HA3 0.381 4.341 3.960 -0.000 0.000 0.290 139 G C 1.232 176.131 174.900 -0.003 0.000 0.708 139 G CA 0.239 45.338 45.100 -0.002 0.000 2.012 139 G HN 1.392 nan 8.290 nan 0.000 0.493 140 G N 1.283 110.082 108.800 -0.002 0.000 4.156 140 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.222 140 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.222 140 G C 0.954 175.852 174.900 -0.003 0.000 1.624 140 G CA 1.735 46.834 45.100 -0.002 0.000 1.618 140 G HN 1.349 nan 8.290 nan 0.000 0.769 141 T N -1.303 113.247 114.554 -0.008 0.000 2.645 141 T HA 0.812 5.162 4.350 -0.000 0.000 0.273 141 T C -0.951 173.738 174.700 -0.020 0.000 0.960 141 T CA 0.785 62.877 62.100 -0.014 0.000 1.051 141 T CB 1.373 70.228 68.868 -0.020 0.000 1.366 141 T HN 1.943 nan 8.240 nan 0.000 0.536 142 A N 0.103 122.902 122.820 -0.036 0.000 2.574 142 A HA 0.848 5.168 4.320 -0.000 0.000 0.297 142 A C -1.187 176.345 177.584 -0.086 0.000 1.062 142 A CA -0.320 51.689 52.037 -0.047 0.000 0.686 142 A CB 1.256 20.237 19.000 -0.031 0.000 1.285 142 A HN 1.271 nan 8.150 nan 0.000 0.403 143 A N 1.165 123.938 122.820 -0.079 0.000 2.331 143 A HA 0.837 5.157 4.320 -0.000 0.000 0.320 143 A C -0.581 176.942 177.584 -0.101 0.000 1.138 143 A CA -0.386 51.589 52.037 -0.103 0.000 0.790 143 A CB 0.320 19.281 19.000 -0.064 0.000 1.206 143 A HN 2.026 nan 8.150 nan 0.000 0.470 144 L N -0.801 120.325 121.223 -0.161 0.000 2.479 144 L HA 1.046 5.386 4.340 -0.000 0.000 0.255 144 L C 0.045 176.838 176.870 -0.128 0.000 1.026 144 L CA -0.466 54.318 54.840 -0.093 0.000 0.842 144 L CB 2.114 44.121 42.059 -0.088 0.000 1.444 144 L HN 1.346 nan 8.230 nan 0.000 0.409 145 G N -0.106 108.776 108.800 0.137 0.000 3.246 145 G HA2 0.217 4.177 3.960 -0.000 0.000 0.234 145 G HA3 0.217 4.177 3.960 -0.000 0.000 0.234 145 G C -1.225 173.903 174.900 0.381 0.000 3.750 145 G CA -0.250 44.989 45.100 0.230 0.000 0.588 145 G HN 0.745 nan 8.290 nan 0.000 0.345 146 c N 1.827 120.654 118.600 0.379 0.000 2.383 146 c HA 0.678 5.248 4.570 -0.000 0.000 0.330 146 c C 0.107 174.287 174.090 0.150 0.000 1.168 146 c CA -0.974 55.475 56.329 0.199 0.000 1.374 146 c CB 0.303 42.803 42.510 -0.016 0.000 2.014 146 c HN 0.817 nan 8.230 nan 0.000 0.439 147 L N 7.065 128.381 121.223 0.154 0.000 2.290 147 L HA 0.688 5.028 4.340 -0.000 0.000 0.284 147 L C -0.513 176.468 176.870 0.185 0.000 1.078 147 L CA 0.520 55.463 54.840 0.172 0.000 0.815 147 L CB 1.019 43.197 42.059 0.198 0.000 1.162 147 L HN 0.471 nan 8.230 nan 0.000 0.435 148 V N 4.968 124.980 119.914 0.163 0.000 2.409 148 V HA 0.609 4.729 4.120 -0.000 0.000 0.291 148 V C -0.326 175.922 176.094 0.257 0.000 1.020 148 V CA -0.717 61.676 62.300 0.155 0.000 0.848 148 V CB 1.395 33.255 31.823 0.061 0.000 0.990 148 V HN 0.744 nan 8.190 nan 0.000 0.430 149 K N 2.783 123.348 120.400 0.274 0.000 2.427 149 K HA 0.575 4.895 4.320 -0.000 0.000 0.252 149 K C -0.680 176.069 176.600 0.248 0.000 0.931 149 K CA -0.270 56.173 56.287 0.261 0.000 0.793 149 K CB 1.236 33.918 32.500 0.303 0.000 1.211 149 K HN 0.543 nan 8.250 nan 0.000 0.426 150 D N 2.550 123.053 120.400 0.172 0.000 2.760 150 D HA -0.226 4.414 4.640 -0.000 0.000 0.244 150 D C -1.244 175.163 176.300 0.177 0.000 1.123 150 D CA 1.292 55.367 54.000 0.124 0.000 0.719 150 D CB -1.183 39.686 40.800 0.116 0.000 1.045 150 D HN 0.509 nan 8.370 nan 0.000 0.426 151 Y N -1.532 118.818 120.300 0.084 0.000 2.549 151 Y HA 0.804 5.354 4.550 -0.000 0.000 0.339 151 Y C -0.980 175.054 175.900 0.224 0.000 1.053 151 Y CA -1.651 56.470 58.100 0.035 0.000 1.105 151 Y CB 1.542 39.839 38.460 -0.271 0.000 1.258 151 Y HN -0.038 nan 8.280 nan 0.000 0.478 152 F N 3.447 123.537 119.950 0.234 0.000 2.635 152 F HA 0.598 5.125 4.527 0.000 0.000 0.314 152 F C -2.860 173.188 175.800 0.412 0.000 1.119 152 F CA -1.950 56.224 58.000 0.290 0.000 1.000 152 F CB 2.413 41.507 39.000 0.157 0.000 1.278 152 F HN 0.454 nan 8.300 nan 0.000 0.446 153 P HA 0.248 nan 4.420 nan 0.000 0.321 153 P C -0.942 176.363 177.300 0.008 0.000 1.304 153 P CA -0.207 62.629 63.100 -0.439 0.000 0.759 153 P CB 1.046 32.600 31.700 -0.244 0.000 1.385 154 E N -0.124 119.958 120.200 -0.198 0.000 2.369 154 E HA 0.289 4.639 4.350 -0.000 0.000 0.255 154 E C -1.843 174.774 176.600 0.028 0.000 1.172 154 E CA -1.083 55.254 56.400 -0.107 0.000 0.932 154 E CB -0.450 29.062 29.700 -0.313 0.000 1.040 154 E HN 0.419 nan 8.360 nan 0.000 0.454 155 P HA 0.315 nan 4.420 nan 0.000 0.287 155 P C -0.790 176.522 177.300 0.021 0.000 1.292 155 P CA -0.658 62.450 63.100 0.014 0.000 0.879 155 P CB 1.187 32.879 31.700 -0.014 0.000 1.214 156 V N 0.407 120.246 119.914 -0.126 0.000 2.630 156 V HA 0.440 4.560 4.120 -0.000 0.000 0.305 156 V C 0.079 176.104 176.094 -0.115 0.000 1.046 156 V CA -0.097 62.049 62.300 -0.257 0.000 0.934 156 V CB 1.829 33.239 31.823 -0.688 0.000 1.003 156 V HN 0.585 nan 8.190 nan 0.000 0.451 157 T N 4.002 118.499 114.554 -0.095 0.000 2.786 157 T HA 0.556 4.906 4.350 -0.000 0.000 0.283 157 T C -0.454 174.203 174.700 -0.072 0.000 0.992 157 T CA -0.253 61.814 62.100 -0.054 0.000 0.954 157 T CB 1.371 70.219 68.868 -0.032 0.000 0.934 157 T HN 0.362 nan 8.240 nan 0.000 0.440 158 V N 3.334 123.223 119.914 -0.041 0.000 2.713 158 V HA 0.887 5.007 4.120 -0.000 0.000 0.307 158 V C 0.156 176.233 176.094 -0.029 0.000 1.052 158 V CA -0.690 61.562 62.300 -0.080 0.000 0.967 158 V CB 1.712 33.512 31.823 -0.038 0.000 1.019 158 V HN 1.058 nan 8.190 nan 0.000 0.459 159 S N 1.686 117.316 115.700 -0.118 0.000 2.552 159 S HA 0.690 5.160 4.470 -0.000 0.000 0.272 159 S C -1.971 172.577 174.600 -0.086 0.000 1.150 159 S CA -0.885 57.330 58.200 0.025 0.000 0.849 159 S CB 1.177 64.391 63.200 0.024 0.000 1.113 159 S HN 0.520 nan 8.310 nan 0.000 0.458 160 W N 1.026 122.353 121.300 0.044 0.000 2.689 160 W HA 0.610 5.270 4.660 -0.000 0.000 0.340 160 W C -0.102 176.458 176.519 0.068 0.000 1.060 160 W CA -0.303 57.081 57.345 0.065 0.000 1.218 160 W CB 0.691 30.200 29.460 0.082 0.000 1.410 160 W HN 0.841 nan 8.180 nan 0.000 0.528 161 N N 2.137 121.020 118.700 0.304 0.000 2.669 161 N HA -0.260 4.480 4.740 -0.000 0.000 0.266 161 N C 0.604 176.181 175.510 0.110 0.000 1.024 161 N CA 1.458 54.619 53.050 0.185 0.000 0.766 161 N CB -1.201 37.405 38.487 0.198 0.000 0.898 161 N HN 0.623 nan 8.380 nan 0.000 0.548 162 S N -1.193 114.546 115.700 0.064 0.000 4.159 162 S HA -0.285 4.185 4.470 -0.000 0.000 0.538 162 S C 1.243 175.878 174.600 0.058 0.000 1.856 162 S CA 2.323 60.547 58.200 0.040 0.000 4.240 162 S CB -1.223 61.996 63.200 0.032 0.000 0.335 162 S HN 1.017 nan 8.310 nan 0.000 0.455 163 G N -0.362 108.478 108.800 0.067 0.000 4.000 163 G HA2 0.595 4.555 3.960 -0.000 0.000 0.260 163 G HA3 0.595 4.555 3.960 -0.000 0.000 0.260 163 G C 0.786 175.735 174.900 0.082 0.000 1.047 163 G CA 0.991 46.137 45.100 0.076 0.000 0.860 163 G HN 0.905 nan 8.290 nan 0.000 0.464 164 A N 0.587 123.458 122.820 0.085 0.000 1.828 164 A HA 0.199 4.519 4.320 -0.000 0.000 0.215 164 A C 1.225 178.864 177.584 0.092 0.000 1.203 164 A CA 0.554 52.637 52.037 0.076 0.000 0.614 164 A CB -0.584 18.456 19.000 0.067 0.000 0.844 164 A HN 0.372 nan 8.150 nan 0.000 0.445 165 L N 0.128 121.432 121.223 0.135 0.000 2.462 165 L HA 0.185 4.525 4.340 -0.000 0.000 0.272 165 L C 1.008 177.952 176.870 0.123 0.000 1.166 165 L CA 0.971 55.893 54.840 0.137 0.000 0.880 165 L CB 1.272 43.457 42.059 0.210 0.000 1.142 165 L HN 0.535 nan 8.230 nan 0.000 0.473 166 T N 1.086 115.677 114.554 0.063 0.000 3.417 166 T HA -0.017 4.333 4.350 -0.000 0.000 0.279 166 T C 0.573 175.277 174.700 0.006 0.000 0.918 166 T CA 0.014 62.145 62.100 0.052 0.000 1.005 166 T CB 0.237 69.138 68.868 0.054 0.000 1.212 166 T HN 0.515 nan 8.240 nan 0.000 0.510 167 S N 0.925 116.622 115.700 -0.004 0.000 2.596 167 S HA 0.401 4.871 4.470 -0.000 0.000 0.298 167 S C 1.327 175.892 174.600 -0.058 0.000 1.255 167 S CA 1.388 59.573 58.200 -0.024 0.000 1.083 167 S CB -0.287 62.906 63.200 -0.013 0.000 0.837 167 S HN 1.115 nan 8.310 nan 0.000 0.499 168 G N 3.093 111.857 108.800 -0.060 0.000 2.137 168 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.237 168 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.237 168 G C -0.038 174.800 174.900 -0.104 0.000 1.002 168 G CA 0.037 45.092 45.100 -0.076 0.000 0.702 168 G HN 0.893 nan 8.290 nan 0.000 0.515 169 V N 1.781 121.644 119.914 -0.086 0.000 2.406 169 V HA 0.511 4.631 4.120 -0.000 0.000 0.272 169 V C 0.221 176.338 176.094 0.039 0.000 1.043 169 V CA -0.702 61.559 62.300 -0.065 0.000 0.915 169 V CB 1.501 33.324 31.823 -0.000 0.000 0.988 169 V HN 0.417 nan 8.190 nan 0.000 0.466 170 H N 3.451 122.523 119.070 0.003 0.000 2.791 170 H HA 0.379 4.935 4.556 0.000 0.000 0.272 170 H C -0.472 174.916 175.328 0.100 0.000 1.188 170 H CA -0.491 55.554 56.048 -0.004 0.000 1.436 170 H CB 1.131 30.870 29.762 -0.038 0.000 1.467 170 H HN 0.591 nan 8.280 nan 0.000 0.500 171 T N 6.333 121.087 114.554 0.334 0.000 2.723 171 T HA 0.177 4.527 4.350 -0.000 0.000 0.297 171 T C 0.360 175.255 174.700 0.324 0.000 0.925 171 T CA -0.236 62.072 62.100 0.346 0.000 1.030 171 T CB -0.218 68.786 68.868 0.228 0.000 0.905 171 T HN 0.228 nan 8.240 nan 0.000 0.502 172 F N 4.375 124.457 119.950 0.219 0.000 2.418 172 F HA 0.330 4.857 4.527 0.000 0.000 0.341 172 F C -1.601 174.277 175.800 0.129 0.000 1.120 172 F CA -2.051 56.047 58.000 0.163 0.000 1.232 172 F CB 0.245 39.279 39.000 0.058 0.000 1.175 172 F HN 0.360 nan 8.300 nan 0.000 0.569 173 P HA 0.222 nan 4.420 nan 0.000 0.271 173 P C -1.014 176.412 177.300 0.210 0.000 1.216 173 P CA -0.322 62.888 63.100 0.184 0.000 0.771 173 P CB 0.591 32.370 31.700 0.131 0.000 0.864 174 A N 3.207 126.127 122.820 0.167 0.000 2.366 174 A HA 0.302 4.622 4.320 -0.000 0.000 0.249 174 A C -0.107 177.593 177.584 0.192 0.000 1.084 174 A CA -0.307 51.840 52.037 0.182 0.000 0.794 174 A CB 0.258 19.350 19.000 0.153 0.000 1.034 174 A HN 0.446 nan 8.150 nan 0.000 0.491 175 V N 2.719 122.738 119.914 0.175 0.000 2.394 175 V HA 0.413 4.533 4.120 -0.000 0.000 0.282 175 V C -0.393 175.770 176.094 0.115 0.000 1.031 175 V CA -0.663 61.717 62.300 0.133 0.000 0.881 175 V CB 1.171 33.035 31.823 0.069 0.000 0.982 175 V HN 0.812 nan 8.190 nan 0.000 0.451 176 L N 7.474 128.730 121.223 0.056 0.000 2.342 176 L HA 0.371 4.711 4.340 -0.000 0.000 0.285 176 L C 0.405 177.202 176.870 -0.121 0.000 1.095 176 L CA 0.596 55.334 54.840 -0.169 0.000 0.843 176 L CB 0.653 42.615 42.059 -0.162 0.000 1.201 176 L HN 0.711 nan 8.230 nan 0.000 0.445 177 Q N 2.319 122.036 119.800 -0.139 0.000 2.327 177 Q HA 0.138 4.478 4.340 -0.000 0.000 0.254 177 Q C 1.134 177.079 176.000 -0.092 0.000 0.952 177 Q CA 0.364 56.114 55.803 -0.088 0.000 0.884 177 Q CB 0.806 29.502 28.738 -0.071 0.000 1.224 177 Q HN 0.804 nan 8.270 nan 0.000 0.422 178 S N -0.300 115.363 115.700 -0.063 0.000 2.711 178 S HA -0.102 4.368 4.470 -0.000 0.000 0.237 178 S C 1.173 175.737 174.600 -0.060 0.000 0.971 178 S CA 0.653 58.819 58.200 -0.056 0.000 0.964 178 S CB -0.302 62.874 63.200 -0.039 0.000 0.775 178 S HN 0.641 nan 8.310 nan 0.000 0.540 179 S N -0.618 115.039 115.700 -0.071 0.000 2.511 179 S HA 0.549 5.019 4.470 -0.000 0.000 0.214 179 S C 1.522 176.058 174.600 -0.106 0.000 0.997 179 S CA 0.271 58.426 58.200 -0.074 0.000 0.908 179 S CB 0.008 63.173 63.200 -0.058 0.000 0.803 179 S HN 1.240 nan 8.310 nan 0.000 0.504 180 G N 0.810 109.533 108.800 -0.128 0.000 2.201 180 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.212 180 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.212 180 G C -0.140 174.674 174.900 -0.144 0.000 0.994 180 G CA 0.009 45.008 45.100 -0.167 0.000 0.644 180 G HN 0.479 nan 8.290 nan 0.000 0.508 181 L N -0.127 121.022 121.223 -0.124 0.000 2.334 181 L HA 0.778 5.118 4.340 -0.000 0.000 0.270 181 L C 0.213 176.960 176.870 -0.206 0.000 1.018 181 L CA -1.451 53.351 54.840 -0.063 0.000 0.811 181 L CB 1.089 43.143 42.059 -0.008 0.000 1.271 181 L HN 0.043 nan 8.230 nan 0.000 0.443 182 Y N -0.338 119.772 120.300 -0.317 0.000 2.534 182 Y HA 0.528 5.078 4.550 0.000 0.000 0.329 182 Y C 0.063 175.629 175.900 -0.556 0.000 1.154 182 Y CA -0.552 57.222 58.100 -0.544 0.000 1.192 182 Y CB 2.198 40.082 38.460 -0.960 0.000 1.275 182 Y HN 0.393 nan 8.280 nan 0.000 0.491 183 S N 2.127 117.801 115.700 -0.044 0.000 2.481 183 S HA 0.423 4.893 4.470 -0.000 0.000 0.262 183 S C -1.623 173.097 174.600 0.199 0.000 1.061 183 S CA -0.771 57.512 58.200 0.140 0.000 1.039 183 S CB 0.214 63.468 63.200 0.090 0.000 1.170 183 S HN 0.512 nan 8.310 nan 0.000 0.437 184 L N 0.557 121.958 121.223 0.296 0.000 2.335 184 L HA 1.007 5.347 4.340 -0.000 0.000 0.268 184 L C 0.048 177.023 176.870 0.175 0.000 1.016 184 L CA -0.549 54.427 54.840 0.226 0.000 0.805 184 L CB 0.663 42.870 42.059 0.247 0.000 1.311 184 L HN 0.376 nan 8.230 nan 0.000 0.456 185 S N -0.412 115.383 115.700 0.158 0.000 2.571 185 S HA 0.611 5.081 4.470 -0.000 0.000 0.284 185 S C -0.860 173.884 174.600 0.240 0.000 1.128 185 S CA -0.560 57.719 58.200 0.131 0.000 0.970 185 S CB 1.531 64.734 63.200 0.004 0.000 1.039 185 S HN 0.845 nan 8.310 nan 0.000 0.485 186 S N 2.212 118.078 115.700 0.277 0.000 2.462 186 S HA 0.758 5.228 4.470 -0.000 0.000 0.294 186 S C -0.666 174.213 174.600 0.464 0.000 1.144 186 S CA -0.533 57.914 58.200 0.412 0.000 1.088 186 S CB 0.797 64.249 63.200 0.419 0.000 1.009 186 S HN 0.806 nan 8.310 nan 0.000 0.484 187 V N 4.686 124.822 119.914 0.370 0.000 2.760 187 V HA 0.838 4.958 4.120 -0.000 0.000 0.309 187 V C -1.206 174.848 176.094 -0.067 0.000 1.077 187 V CA -0.573 61.818 62.300 0.151 0.000 0.910 187 V CB 1.739 33.618 31.823 0.093 0.000 1.008 187 V HN 0.695 nan 8.190 nan 0.000 0.424 188 V N 6.193 125.858 119.914 -0.416 0.000 2.448 188 V HA 0.775 4.895 4.120 -0.000 0.000 0.295 188 V C 0.239 176.102 176.094 -0.386 0.000 1.025 188 V CA 0.538 62.515 62.300 -0.538 0.000 0.859 188 V CB 2.172 33.335 31.823 -1.100 0.000 0.988 188 V HN 1.328 nan 8.190 nan 0.000 0.431 189 T N 5.243 119.658 114.554 -0.232 0.000 2.767 189 T HA 0.728 5.078 4.350 -0.000 0.000 0.288 189 T C -0.531 174.063 174.700 -0.176 0.000 0.963 189 T CA -0.293 61.702 62.100 -0.175 0.000 1.019 189 T CB 1.071 69.888 68.868 -0.085 0.000 0.923 189 T HN 1.206 nan 8.240 nan 0.000 0.468 190 V N 1.227 121.032 119.914 -0.181 0.000 2.962 190 V HA 0.799 4.918 4.120 -0.000 0.000 0.313 190 V C -2.763 173.300 176.094 -0.051 0.000 1.099 190 V CA -3.103 59.119 62.300 -0.130 0.000 0.971 190 V CB 1.671 33.362 31.823 -0.220 0.000 1.028 190 V HN 0.751 nan 8.190 nan 0.000 0.430 191 P HA 0.054 nan 4.420 nan 0.000 0.267 191 P C 1.130 178.440 177.300 0.016 0.000 1.200 191 P CA 0.636 63.740 63.100 0.008 0.000 0.772 191 P CB 1.008 32.721 31.700 0.022 0.000 0.855 192 S N 2.778 118.484 115.700 0.009 0.000 2.402 192 S HA -0.229 4.241 4.470 -0.000 0.000 0.281 192 S C 1.130 175.745 174.600 0.025 0.000 1.097 192 S CA 2.144 60.351 58.200 0.012 0.000 1.368 192 S CB -0.869 62.337 63.200 0.010 0.000 1.255 192 S HN 0.618 nan 8.310 nan 0.000 0.450 193 S N 0.327 116.043 115.700 0.027 0.000 3.548 193 S HA 0.360 4.830 4.470 -0.000 0.000 0.195 193 S C 0.760 175.386 174.600 0.043 0.000 1.432 193 S CA 0.158 58.377 58.200 0.032 0.000 1.087 193 S CB 0.630 63.843 63.200 0.022 0.000 1.337 193 S HN 0.663 nan 8.310 nan 0.000 0.505 194 S N 0.412 116.153 115.700 0.069 0.000 2.549 194 S HA 0.151 4.621 4.470 -0.000 0.000 0.225 194 S C 1.536 176.205 174.600 0.115 0.000 1.039 194 S CA -0.262 57.993 58.200 0.092 0.000 0.942 194 S CB -0.144 63.142 63.200 0.143 0.000 0.881 194 S HN 0.368 nan 8.310 nan 0.000 0.503 195 L N 2.767 124.069 121.223 0.132 0.000 2.043 195 L HA -0.012 4.328 4.340 -0.000 0.000 0.212 195 L C 2.714 179.627 176.870 0.073 0.000 1.075 195 L CA 2.170 57.090 54.840 0.134 0.000 0.752 195 L CB -2.308 39.810 42.059 0.099 0.000 0.891 195 L HN 0.525 nan 8.230 nan 0.000 0.432 196 G N -0.229 108.599 108.800 0.047 0.000 2.628 196 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.217 196 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.217 196 G C 1.656 176.560 174.900 0.008 0.000 1.240 196 G CA 2.340 47.455 45.100 0.025 0.000 0.792 196 G HN 0.481 nan 8.290 nan 0.000 0.593 197 T N -2.549 112.003 114.554 -0.004 0.000 2.983 197 T HA 0.184 4.534 4.350 -0.000 0.000 0.250 197 T C 1.290 175.946 174.700 -0.072 0.000 1.037 197 T CA 0.924 63.008 62.100 -0.027 0.000 1.142 197 T CB -0.019 68.837 68.868 -0.021 0.000 0.876 197 T HN 0.230 nan 8.240 nan 0.000 0.455 198 Q N 2.372 122.102 119.800 -0.117 0.000 2.288 198 Q HA 0.419 4.759 4.340 -0.000 0.000 0.258 198 Q C -0.757 174.956 176.000 -0.480 0.000 0.957 198 Q CA 0.095 55.730 55.803 -0.280 0.000 0.919 198 Q CB 0.906 29.459 28.738 -0.308 0.000 1.185 198 Q HN 0.331 nan 8.270 nan 0.000 0.408 199 T N 4.405 118.711 114.554 -0.414 0.000 2.909 199 T HA 0.413 4.763 4.350 -0.000 0.000 0.289 199 T C -1.018 173.360 174.700 -0.537 0.000 1.005 199 T CA 0.086 61.990 62.100 -0.327 0.000 1.084 199 T CB 0.209 69.002 68.868 -0.126 0.000 0.975 199 T HN 0.384 nan 8.240 nan 0.000 0.509 200 Y N 2.206 122.577 120.300 0.120 0.000 2.373 200 Y HA 0.579 5.129 4.550 -0.000 0.000 0.336 200 Y C 0.156 176.190 175.900 0.223 0.000 0.979 200 Y CA -1.356 56.872 58.100 0.213 0.000 1.080 200 Y CB 1.033 39.648 38.460 0.259 0.000 1.190 200 Y HN 0.558 nan 8.280 nan 0.000 0.446 201 I N 1.957 122.728 120.570 0.335 0.000 2.509 201 I HA 0.787 4.957 4.170 -0.000 0.000 0.293 201 I C -0.836 175.275 176.117 -0.011 0.000 1.020 201 I CA -0.831 60.552 61.300 0.138 0.000 1.088 201 I CB 1.677 39.708 38.000 0.051 0.000 1.267 201 I HN 0.756 nan 8.210 nan 0.000 0.430 202 c N 4.719 123.141 118.600 -0.296 0.000 2.303 202 c HA 0.611 5.181 4.570 -0.000 0.000 0.326 202 c C -0.557 173.262 174.090 -0.452 0.000 1.285 202 c CA -0.465 55.399 56.329 -0.774 0.000 1.675 202 c CB -0.258 41.402 42.510 -1.417 0.000 2.289 202 c HN 0.911 nan 8.230 nan 0.000 0.512 203 N N 3.902 122.365 118.700 -0.395 0.000 2.485 203 N HA 0.516 5.256 4.740 -0.000 0.000 0.243 203 N C -0.525 174.855 175.510 -0.218 0.000 0.987 203 N CA -0.484 52.431 53.050 -0.226 0.000 0.940 203 N CB 1.536 39.941 38.487 -0.136 0.000 1.122 203 N HN 0.618 nan 8.380 nan 0.000 0.509 204 V N 1.809 121.610 119.914 -0.187 0.000 2.837 204 V HA 0.493 4.613 4.120 -0.000 0.000 0.310 204 V C 0.038 176.067 176.094 -0.109 0.000 1.059 204 V CA -0.675 61.531 62.300 -0.157 0.000 1.004 204 V CB 1.571 33.299 31.823 -0.158 0.000 1.045 204 V HN 0.717 nan 8.190 nan 0.000 0.465 205 N N 0.824 119.468 118.700 -0.094 0.000 2.578 205 N HA 0.235 4.975 4.740 -0.000 0.000 0.282 205 N C -1.233 174.263 175.510 -0.022 0.000 1.119 205 N CA -0.482 52.535 53.050 -0.055 0.000 0.948 205 N CB 1.124 39.579 38.487 -0.053 0.000 1.546 205 N HN 0.862 nan 8.380 nan 0.000 0.525 206 H N 3.478 122.471 119.070 -0.128 0.000 2.645 206 H HA 0.254 4.810 4.556 -0.000 0.000 0.257 206 H C 0.215 175.502 175.328 -0.068 0.000 1.269 206 H CA -0.357 55.611 56.048 -0.134 0.000 1.409 206 H CB 0.789 30.452 29.762 -0.165 0.000 1.434 206 H HN 0.512 nan 8.280 nan 0.000 0.505 207 K N 2.673 122.959 120.400 -0.189 0.000 2.113 207 K HA -0.115 4.205 4.320 -0.000 0.000 0.208 207 K C -1.032 175.414 176.600 -0.257 0.000 1.047 207 K CA 1.623 57.803 56.287 -0.179 0.000 0.928 207 K CB -0.426 32.013 32.500 -0.101 0.000 0.716 207 K HN 0.480 nan 8.250 nan 0.000 0.446 208 P HA -0.150 nan 4.420 nan 0.000 0.215 208 P C 0.895 178.039 177.300 -0.261 0.000 1.153 208 P CA 1.485 64.384 63.100 -0.335 0.000 0.853 208 P CB 0.108 31.573 31.700 -0.391 0.000 0.788 209 S N -2.512 112.958 115.700 -0.382 0.000 2.597 209 S HA 0.120 4.590 4.470 -0.000 0.000 0.224 209 S C 0.588 175.156 174.600 -0.054 0.000 0.955 209 S CA -0.266 57.880 58.200 -0.091 0.000 0.933 209 S CB -1.479 61.802 63.200 0.135 0.000 0.788 209 S HN 0.098 nan 8.310 nan 0.000 0.488 210 N N 0.909 119.549 118.700 -0.099 0.000 2.666 210 N HA -0.143 4.597 4.740 -0.000 0.000 0.248 210 N C -0.974 174.519 175.510 -0.027 0.000 1.118 210 N CA 1.054 54.070 53.050 -0.057 0.000 0.722 210 N CB -1.424 37.040 38.487 -0.039 0.000 1.050 210 N HN 0.398 nan 8.380 nan 0.000 0.550 211 T N 1.008 115.558 114.554 -0.007 0.000 2.728 211 T HA 0.187 4.537 4.350 -0.000 0.000 0.296 211 T C 0.284 174.979 174.700 -0.008 0.000 0.940 211 T CA -0.132 61.976 62.100 0.012 0.000 1.013 211 T CB 1.110 70.012 68.868 0.057 0.000 0.912 211 T HN 0.052 nan 8.240 nan 0.000 0.484 212 K N 3.875 124.259 120.400 -0.026 0.000 2.449 212 K HA 0.533 4.853 4.320 -0.000 0.000 0.257 212 K C -1.269 175.299 176.600 -0.054 0.000 0.989 212 K CA -0.478 55.784 56.287 -0.042 0.000 0.916 212 K CB 1.082 33.559 32.500 -0.039 0.000 1.136 212 K HN 0.339 nan 8.250 nan 0.000 0.439 213 V N 3.611 123.481 119.914 -0.074 0.000 2.555 213 V HA 0.319 4.439 4.120 -0.000 0.000 0.302 213 V C -0.481 175.547 176.094 -0.111 0.000 1.038 213 V CA -0.851 61.395 62.300 -0.089 0.000 0.887 213 V CB 1.901 33.663 31.823 -0.103 0.000 0.991 213 V HN 0.703 nan 8.190 nan 0.000 0.434 214 D N 3.555 123.895 120.400 -0.100 0.000 2.375 214 D HA 0.525 5.165 4.640 -0.000 0.000 0.247 214 D C -0.683 175.556 176.300 -0.103 0.000 1.061 214 D CA -0.620 53.315 54.000 -0.108 0.000 0.834 214 D CB 2.838 43.593 40.800 -0.075 0.000 1.247 214 D HN 0.318 nan 8.370 nan 0.000 0.489 215 K N 1.731 122.058 120.400 -0.122 0.000 2.443 215 K HA 0.207 4.527 4.320 -0.000 0.000 0.252 215 K C -0.834 175.746 176.600 -0.034 0.000 0.933 215 K CA -0.748 55.487 56.287 -0.087 0.000 0.792 215 K CB 1.277 33.710 32.500 -0.112 0.000 1.185 215 K HN -0.043 nan 8.250 nan 0.000 0.425 216 K N 2.726 123.132 120.400 0.009 0.000 2.339 216 K HA 0.241 4.561 4.320 -0.000 0.000 0.286 216 K C -0.784 175.877 176.600 0.102 0.000 1.050 216 K CA -0.328 55.998 56.287 0.064 0.000 0.956 216 K CB 0.944 33.473 32.500 0.049 0.000 0.990 216 K HN 0.430 nan 8.250 nan 0.000 0.475 217 V N 3.784 123.805 119.914 0.179 0.000 2.266 217 V HA 0.233 4.353 4.120 -0.000 0.000 0.271 217 V C -0.398 175.820 176.094 0.207 0.000 1.032 217 V CA -0.960 61.464 62.300 0.206 0.000 0.806 217 V CB 0.532 32.534 31.823 0.299 0.000 1.052 217 V HN 0.594 nan 8.190 nan 0.000 0.449 218 E N 5.273 125.560 120.200 0.145 0.000 2.202 218 E HA 0.577 4.927 4.350 -0.000 0.000 0.272 218 E C -2.719 173.942 176.600 0.101 0.000 0.951 218 E CA -2.317 54.160 56.400 0.129 0.000 0.813 218 E CB 0.780 30.537 29.700 0.094 0.000 1.151 218 E HN 0.373 nan 8.360 nan 0.000 0.398 219 P HA -0.174 nan 4.420 nan 0.000 0.261 219 P C 0.195 177.527 177.300 0.054 0.000 1.165 219 P CA 0.230 63.370 63.100 0.068 0.000 0.759 219 P CB 0.468 32.205 31.700 0.062 0.000 0.772 220 K N 0.000 120.428 120.400 0.046 0.000 2.780 220 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 220 K CA 0.000 56.311 56.287 0.039 0.000 0.838 220 K CB 0.000 32.517 32.500 0.029 0.000 1.064 220 K HN 0.000 nan 8.250 nan 0.000 0.543