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 3gje_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLLESGGG LVQPGGSLRL ScAASGFTFS TYQMSWVRQA PGKGLEWVSG DATA SEQUENCE IVSSGGSTAY 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 0.000 176.641 176.600 0.068 0.000 1.382 1 E CA 0.000 56.425 56.400 0.042 0.000 0.976 1 E CB 0.000 29.723 29.700 0.038 0.000 0.812 2 V N 3.393 123.349 119.914 0.070 0.000 2.393 2 V HA 0.230 4.349 4.120 -0.002 0.000 0.257 2 V C -0.165 175.968 176.094 0.066 0.000 1.040 2 V CA 0.835 63.189 62.300 0.089 0.000 1.097 2 V CB 0.086 31.883 31.823 -0.044 0.000 1.101 2 V HN 0.256 nan 8.190 nan 0.000 0.479 3 Q N 3.920 123.809 119.800 0.147 0.000 2.397 3 Q HA 0.719 5.058 4.340 -0.002 0.000 0.275 3 Q C -1.316 174.772 176.000 0.147 0.000 1.090 3 Q CA -0.845 55.022 55.803 0.106 0.000 0.809 3 Q CB 3.022 31.801 28.738 0.068 0.000 1.362 3 Q HN 0.626 nan 8.270 nan 0.000 0.431 4 L N 3.466 124.742 121.223 0.089 0.000 2.372 4 L HA 0.513 4.852 4.340 -0.002 0.000 0.274 4 L C -1.272 175.610 176.870 0.020 0.000 0.988 4 L CA -0.508 54.362 54.840 0.051 0.000 0.833 4 L CB 1.354 43.432 42.059 0.032 0.000 1.236 4 L HN 0.398 nan 8.230 nan 0.000 0.410 5 L N 3.897 125.109 121.223 -0.018 0.000 2.294 5 L HA 0.466 4.805 4.340 -0.002 0.000 0.283 5 L C -0.157 176.704 176.870 -0.014 0.000 1.015 5 L CA -0.542 54.293 54.840 -0.008 0.000 0.831 5 L CB 1.374 43.422 42.059 -0.018 0.000 1.217 5 L HN 0.572 nan 8.230 nan 0.000 0.420 6 E N 2.327 122.542 120.200 0.025 0.000 2.222 6 E HA 0.759 5.108 4.350 -0.002 0.000 0.272 6 E C -0.812 175.816 176.600 0.046 0.000 0.982 6 E CA -0.841 55.596 56.400 0.062 0.000 0.842 6 E CB 1.870 31.656 29.700 0.142 0.000 1.144 6 E HN 0.534 nan 8.360 nan 0.000 0.397 7 S N -0.364 115.366 115.700 0.050 0.000 2.651 7 S HA 0.757 5.226 4.470 -0.002 0.000 0.279 7 S C 0.547 175.145 174.600 -0.002 0.000 1.148 7 S CA -0.502 57.706 58.200 0.013 0.000 0.837 7 S CB 1.627 64.826 63.200 -0.001 0.000 1.138 7 S HN 1.018 nan 8.310 nan 0.000 0.478 8 G N -0.556 108.222 108.800 -0.036 0.000 2.201 8 G HA2 0.016 3.975 3.960 -0.002 0.000 0.212 8 G HA3 0.016 3.975 3.960 -0.002 0.000 0.212 8 G C 0.536 175.367 174.900 -0.115 0.000 0.994 8 G CA -0.014 45.043 45.100 -0.073 0.000 0.644 8 G HN 1.324 nan 8.290 nan 0.000 0.508 9 G N -0.337 108.402 108.800 -0.101 0.000 2.683 9 G HA2 0.725 4.684 3.960 -0.002 0.000 0.260 9 G HA3 0.725 4.684 3.960 -0.002 0.000 0.260 9 G C 0.553 175.389 174.900 -0.108 0.000 1.238 9 G CA 0.676 45.703 45.100 -0.122 0.000 0.934 9 G HN 1.709 nan 8.290 nan 0.000 0.534 10 G N -1.944 106.795 108.800 -0.102 0.000 2.316 10 G HA2 0.494 4.452 3.960 -0.002 0.000 0.296 10 G HA3 0.494 4.452 3.960 -0.002 0.000 0.296 10 G C -1.687 173.173 174.900 -0.066 0.000 1.399 10 G CA -0.687 44.361 45.100 -0.087 0.000 0.833 10 G HN 1.056 nan 8.290 nan 0.000 0.565 11 L N 0.510 121.704 121.223 -0.048 0.000 2.349 11 L HA 0.816 5.155 4.340 -0.002 0.000 0.275 11 L C -0.190 176.689 176.870 0.015 0.000 1.115 11 L CA -0.429 54.412 54.840 0.002 0.000 0.820 11 L CB 1.308 43.389 42.059 0.037 0.000 1.135 11 L HN 0.707 nan 8.230 nan 0.000 0.445 12 V N 4.902 124.837 119.914 0.036 0.000 2.888 12 V HA 0.413 4.531 4.120 -0.002 0.000 0.309 12 V C -0.626 175.498 176.094 0.050 0.000 1.114 12 V CA -0.762 61.551 62.300 0.022 0.000 0.940 12 V CB 2.269 34.081 31.823 -0.018 0.000 1.021 12 V HN 0.820 nan 8.190 nan 0.000 0.426 13 Q N 4.609 124.433 119.800 0.039 0.000 2.394 13 Q HA 0.299 4.637 4.340 -0.002 0.000 0.248 13 Q C -2.378 173.645 176.000 0.038 0.000 0.992 13 Q CA -1.550 54.278 55.803 0.042 0.000 0.888 13 Q CB 0.656 29.411 28.738 0.028 0.000 1.257 13 Q HN 0.489 nan 8.270 nan 0.000 0.462 14 P HA -0.023 nan 4.420 nan 0.000 0.264 14 P C 0.571 177.888 177.300 0.028 0.000 1.183 14 P CA 1.058 64.182 63.100 0.040 0.000 0.763 14 P CB 0.330 32.053 31.700 0.039 0.000 0.807 15 G N 1.439 110.256 108.800 0.029 0.000 2.213 15 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.236 15 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.236 15 G C 0.646 175.553 174.900 0.011 0.000 0.991 15 G CA -0.114 44.998 45.100 0.020 0.000 0.629 15 G HN 0.889 nan 8.290 nan 0.000 0.517 16 G N -0.336 108.468 108.800 0.007 0.000 2.588 16 G HA2 0.612 4.571 3.960 -0.002 0.000 0.278 16 G HA3 0.612 4.571 3.960 -0.002 0.000 0.278 16 G C 0.167 175.050 174.900 -0.028 0.000 1.307 16 G CA 1.040 46.134 45.100 -0.011 0.000 1.016 16 G HN 1.383 nan 8.290 nan 0.000 0.503 17 S N -1.980 113.688 115.700 -0.053 0.000 2.667 17 S HA 0.777 5.246 4.470 -0.002 0.000 0.292 17 S C -1.716 172.809 174.600 -0.125 0.000 1.126 17 S CA -0.591 57.555 58.200 -0.091 0.000 0.881 17 S CB 1.674 64.828 63.200 -0.077 0.000 1.132 17 S HN 0.789 nan 8.310 nan 0.000 0.492 18 L N 1.974 123.086 121.223 -0.186 0.000 2.703 18 L HA 0.516 4.855 4.340 -0.002 0.000 0.257 18 L C -1.054 175.656 176.870 -0.267 0.000 0.923 18 L CA -0.124 54.589 54.840 -0.213 0.000 0.936 18 L CB 2.050 43.954 42.059 -0.259 0.000 1.482 18 L HN 0.841 nan 8.230 nan 0.000 0.432 19 R N 4.404 124.779 120.500 -0.209 0.000 2.310 19 R HA 0.740 5.079 4.340 -0.002 0.000 0.324 19 R C -1.333 174.856 176.300 -0.185 0.000 0.955 19 R CA -0.604 55.377 56.100 -0.198 0.000 0.830 19 R CB 0.775 31.015 30.300 -0.101 0.000 1.154 19 R HN 0.690 nan 8.270 nan 0.000 0.458 20 L N 2.401 123.441 121.223 -0.305 0.000 2.379 20 L HA 0.478 4.817 4.340 -0.002 0.000 0.269 20 L C 0.019 176.880 176.870 -0.017 0.000 1.084 20 L CA -0.581 54.106 54.840 -0.254 0.000 0.802 20 L CB 1.758 43.459 42.059 -0.597 0.000 1.175 20 L HN 0.609 nan 8.230 nan 0.000 0.448 21 S N 0.077 115.841 115.700 0.106 0.000 2.599 21 S HA 0.594 5.063 4.470 -0.002 0.000 0.287 21 S C -1.288 173.381 174.600 0.115 0.000 1.105 21 S CA -0.620 57.618 58.200 0.063 0.000 0.899 21 S CB 2.199 65.397 63.200 -0.004 0.000 1.100 21 S HN 0.710 nan 8.310 nan 0.000 0.482 22 c N 2.460 121.013 118.600 -0.080 0.000 2.789 22 c HA 0.733 5.302 4.570 -0.002 0.000 0.367 22 c C -0.475 173.454 174.090 -0.268 0.000 1.062 22 c CA -0.317 55.939 56.329 -0.122 0.000 1.297 22 c CB -0.870 41.527 42.510 -0.189 0.000 1.794 22 c HN 1.014 nan 8.230 nan 0.000 0.474 23 A N 4.590 127.275 122.820 -0.225 0.000 2.252 23 A HA 0.820 5.139 4.320 -0.002 0.000 0.309 23 A C 0.347 177.774 177.584 -0.262 0.000 1.285 23 A CA 0.301 52.166 52.037 -0.288 0.000 0.900 23 A CB 0.653 19.535 19.000 -0.197 0.000 1.157 23 A HN 1.748 nan 8.150 nan 0.000 0.536 24 A N 2.249 124.825 122.820 -0.406 0.000 2.264 24 A HA 0.889 5.208 4.320 -0.002 0.000 0.304 24 A C 0.394 177.804 177.584 -0.290 0.000 1.100 24 A CA 0.196 52.052 52.037 -0.302 0.000 0.839 24 A CB 0.632 19.361 19.000 -0.451 0.000 1.121 24 A HN 2.311 nan 8.150 nan 0.000 0.496 25 S N -1.140 114.458 115.700 -0.169 0.000 2.565 25 S HA 0.567 5.036 4.470 -0.002 0.000 0.274 25 S C 0.259 174.884 174.600 0.042 0.000 1.144 25 S CA 0.447 58.572 58.200 -0.124 0.000 0.849 25 S CB 0.767 63.928 63.200 -0.065 0.000 1.103 25 S HN 2.733 nan 8.310 nan 0.000 0.455 26 G N 0.816 109.625 108.800 0.014 0.000 2.176 26 G HA2 -0.108 3.851 3.960 -0.002 0.000 0.253 26 G HA3 -0.108 3.851 3.960 -0.002 0.000 0.253 26 G C -0.104 174.915 174.900 0.197 0.000 0.979 26 G CA 0.759 45.920 45.100 0.102 0.000 0.641 26 G HN 2.053 nan 8.290 nan 0.000 0.530 27 F N -2.062 117.833 119.950 -0.091 0.000 2.715 27 F HA 0.747 5.272 4.527 -0.002 0.000 0.318 27 F C -0.045 175.697 175.800 -0.096 0.000 1.141 27 F CA -0.816 57.113 58.000 -0.119 0.000 0.950 27 F CB 0.728 39.574 39.000 -0.257 0.000 1.374 27 F HN -0.040 nan 8.300 nan 0.000 0.477 28 T N 3.068 117.597 114.554 -0.041 0.000 3.176 28 T HA 0.102 4.451 4.350 -0.002 0.000 0.301 28 T C 0.618 175.228 174.700 -0.150 0.000 1.115 28 T CA -0.123 61.930 62.100 -0.079 0.000 1.027 28 T CB -0.451 68.450 68.868 0.055 0.000 1.063 28 T HN 0.597 nan 8.240 nan 0.000 0.669 29 F N 3.453 123.048 119.950 -0.591 0.000 2.043 29 F HA -0.255 4.271 4.527 -0.002 0.000 0.297 29 F C 2.376 178.097 175.800 -0.131 0.000 1.118 29 F CA 1.960 59.634 58.000 -0.543 0.000 1.202 29 F CB -0.676 37.991 39.000 -0.555 0.000 0.965 29 F HN 0.474 nan 8.300 nan 0.000 0.482 30 S N -0.681 114.952 115.700 -0.112 0.000 2.432 30 S HA -0.327 4.141 4.470 -0.002 0.000 0.243 30 S C 1.795 176.341 174.600 -0.090 0.000 1.069 30 S CA 1.988 60.124 58.200 -0.107 0.000 1.047 30 S CB -1.291 61.906 63.200 -0.005 0.000 0.854 30 S HN 0.745 nan 8.310 nan 0.000 0.474 31 T N -2.586 111.969 114.554 0.002 0.000 3.105 31 T HA 0.278 4.627 4.350 -0.002 0.000 0.253 31 T C -0.164 174.594 174.700 0.096 0.000 1.047 31 T CA -0.366 61.765 62.100 0.052 0.000 0.944 31 T CB -0.179 68.741 68.868 0.086 0.000 1.016 31 T HN 0.178 nan 8.240 nan 0.000 0.544 32 Y N 1.867 122.079 120.300 -0.147 0.000 2.377 32 Y HA 0.507 5.055 4.550 -0.002 0.000 0.339 32 Y C 0.275 176.058 175.900 -0.195 0.000 1.011 32 Y CA -1.814 56.214 58.100 -0.121 0.000 1.093 32 Y CB 1.637 40.105 38.460 0.013 0.000 1.201 32 Y HN 0.079 nan 8.280 nan 0.000 0.455 33 Q N 4.290 124.052 119.800 -0.063 0.000 2.332 33 Q HA 0.247 4.586 4.340 -0.002 0.000 0.263 33 Q C -1.276 174.711 176.000 -0.022 0.000 0.979 33 Q CA 0.232 55.994 55.803 -0.069 0.000 0.885 33 Q CB 0.686 29.368 28.738 -0.094 0.000 1.218 33 Q HN 0.621 nan 8.270 nan 0.000 0.405 34 M N 1.919 121.493 119.600 -0.043 0.000 2.393 34 M HA 0.401 4.880 4.480 -0.002 0.000 0.316 34 M C -0.765 175.496 176.300 -0.065 0.000 1.087 34 M CA -0.570 54.690 55.300 -0.068 0.000 0.937 34 M CB 1.965 34.511 32.600 -0.091 0.000 1.668 34 M HN 0.477 nan 8.290 nan 0.000 0.438 35 S N 0.944 116.551 115.700 -0.155 0.000 2.634 35 S HA 0.728 5.196 4.470 -0.002 0.000 0.296 35 S C -1.739 172.638 174.600 -0.372 0.000 1.104 35 S CA -0.592 57.523 58.200 -0.141 0.000 0.920 35 S CB 1.627 64.845 63.200 0.031 0.000 1.111 35 S HN 0.607 nan 8.310 nan 0.000 0.493 36 W N 1.079 122.258 121.300 -0.202 0.000 2.573 36 W HA 0.688 5.347 4.660 -0.002 0.000 0.326 36 W C -1.011 175.418 176.519 -0.151 0.000 1.049 36 W CA -0.497 56.791 57.345 -0.094 0.000 1.220 36 W CB 1.324 30.789 29.460 0.010 0.000 1.373 36 W HN 0.274 nan 8.180 nan 0.000 0.507 37 V N 4.331 124.406 119.914 0.268 0.000 2.709 37 V HA 0.592 4.710 4.120 -0.002 0.000 0.308 37 V C -0.131 176.154 176.094 0.319 0.000 1.062 37 V CA -1.248 61.209 62.300 0.261 0.000 0.901 37 V CB 1.679 33.723 31.823 0.369 0.000 1.003 37 V HN 0.607 nan 8.190 nan 0.000 0.425 38 R N 3.448 124.014 120.500 0.111 0.000 2.892 38 R HA 0.836 5.174 4.340 -0.002 0.000 0.265 38 R C -1.188 175.133 176.300 0.036 0.000 1.025 38 R CA -0.916 55.111 56.100 -0.121 0.000 0.982 38 R CB 2.455 32.263 30.300 -0.820 0.000 1.185 38 R HN 0.661 nan 8.270 nan 0.000 0.484 39 Q N 1.376 121.182 119.800 0.011 0.000 2.309 39 Q HA 0.449 4.787 4.340 -0.002 0.000 0.254 39 Q C -1.539 174.482 176.000 0.035 0.000 0.938 39 Q CA -0.497 55.355 55.803 0.081 0.000 0.789 39 Q CB 2.209 31.070 28.738 0.205 0.000 1.313 39 Q HN 0.856 nan 8.270 nan 0.000 0.438 40 A N 4.664 127.503 122.820 0.032 0.000 2.386 40 A HA 0.514 4.833 4.320 -0.002 0.000 0.248 40 A C -2.282 175.337 177.584 0.060 0.000 1.082 40 A CA -1.086 50.979 52.037 0.046 0.000 0.789 40 A CB -0.195 18.836 19.000 0.052 0.000 1.025 40 A HN 0.596 nan 8.150 nan 0.000 0.490 41 P HA 0.148 nan 4.420 nan 0.000 0.258 41 P C 1.007 178.345 177.300 0.064 0.000 1.172 41 P CA 2.104 65.244 63.100 0.068 0.000 0.762 41 P CB 0.252 31.999 31.700 0.079 0.000 0.764 42 G N 1.914 110.749 108.800 0.060 0.000 2.189 42 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.267 42 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.267 42 G C 0.411 175.340 174.900 0.048 0.000 0.975 42 G CA 0.246 45.378 45.100 0.053 0.000 0.644 42 G HN 0.488 nan 8.290 nan 0.000 0.537 43 K N 0.013 120.444 120.400 0.052 0.000 2.502 43 K HA 0.695 5.014 4.320 -0.002 0.000 0.256 43 K C 0.971 177.600 176.600 0.049 0.000 1.053 43 K CA -0.043 56.273 56.287 0.048 0.000 1.002 43 K CB 0.404 32.934 32.500 0.050 0.000 1.384 43 K HN 0.302 nan 8.250 nan 0.000 0.537 44 G N 0.143 108.973 108.800 0.049 0.000 2.531 44 G HA2 0.424 4.383 3.960 -0.002 0.000 0.313 44 G HA3 0.424 4.383 3.960 -0.002 0.000 0.313 44 G C -0.731 174.211 174.900 0.070 0.000 1.238 44 G CA -0.553 44.577 45.100 0.050 0.000 0.994 44 G HN 0.126 nan 8.290 nan 0.000 0.493 45 L N 0.339 121.609 121.223 0.078 0.000 2.416 45 L HA 0.349 4.688 4.340 -0.002 0.000 0.272 45 L C 0.487 177.443 176.870 0.143 0.000 1.161 45 L CA 0.103 55.017 54.840 0.123 0.000 0.845 45 L CB 1.036 43.167 42.059 0.119 0.000 1.119 45 L HN 0.649 nan 8.230 nan 0.000 0.464 46 E N 2.804 123.106 120.200 0.170 0.000 2.283 46 E HA 0.100 4.448 4.350 -0.002 0.000 0.258 46 E C -1.507 175.240 176.600 0.246 0.000 0.893 46 E CA -0.698 55.811 56.400 0.183 0.000 0.798 46 E CB 0.796 30.562 29.700 0.110 0.000 1.242 46 E HN 0.533 nan 8.360 nan 0.000 0.414 47 W N 4.991 126.363 121.300 0.119 0.000 2.181 47 W HA 0.189 4.848 4.660 -0.002 0.000 0.335 47 W C -0.112 176.490 176.519 0.139 0.000 1.310 47 W CA 0.258 57.682 57.345 0.132 0.000 1.226 47 W CB 1.133 30.654 29.460 0.101 0.000 1.155 47 W HN 0.396 nan 8.180 nan 0.000 0.565 48 V N 3.223 122.759 119.914 -0.630 0.000 3.229 48 V HA 0.192 4.311 4.120 -0.002 0.000 0.239 48 V C -0.224 175.509 176.094 -0.600 0.000 1.390 48 V CA 0.948 63.041 62.300 -0.345 0.000 1.231 48 V CB 0.501 32.339 31.823 0.025 0.000 1.025 48 V HN 0.599 nan 8.190 nan 0.000 0.461 49 S N -1.104 113.981 115.700 -1.025 0.000 2.558 49 S HA 0.739 5.208 4.470 -0.002 0.000 0.277 49 S C -0.518 173.729 174.600 -0.588 0.000 1.143 49 S CA -0.121 57.612 58.200 -0.778 0.000 0.865 49 S CB 1.654 64.693 63.200 -0.269 0.000 1.102 49 S HN 0.574 nan 8.310 nan 0.000 0.454 50 G N 0.045 108.722 108.800 -0.206 0.000 2.612 50 G HA2 0.788 4.746 3.960 -0.002 0.000 0.298 50 G HA3 0.788 4.746 3.960 -0.002 0.000 0.298 50 G C -1.712 173.207 174.900 0.032 0.000 1.336 50 G CA -0.878 44.301 45.100 0.131 0.000 0.953 50 G HN 1.046 nan 8.290 nan 0.000 0.482 51 I N 1.290 121.886 120.570 0.043 0.000 2.607 51 I HA 0.526 4.695 4.170 -0.002 0.000 0.290 51 I C -0.095 176.022 176.117 -0.001 0.000 1.129 51 I CA -1.063 60.251 61.300 0.023 0.000 1.042 51 I CB 2.163 40.193 38.000 0.050 0.000 1.242 51 I HN 0.565 nan 8.210 nan 0.000 0.421 52 V N 3.555 123.465 119.914 -0.007 0.000 3.003 52 V HA 0.339 4.458 4.120 -0.002 0.000 0.305 52 V C 1.309 177.363 176.094 -0.066 0.000 1.078 52 V CA 0.531 62.808 62.300 -0.038 0.000 1.083 52 V CB 1.123 32.927 31.823 -0.031 0.000 1.039 52 V HN 0.984 nan 8.190 nan 0.000 0.481 53 S N 1.538 117.182 115.700 -0.094 0.000 2.392 53 S HA -0.265 4.203 4.470 -0.002 0.000 0.232 53 S C 1.872 176.415 174.600 -0.095 0.000 1.041 53 S CA 1.927 60.050 58.200 -0.128 0.000 1.026 53 S CB -1.227 61.914 63.200 -0.099 0.000 0.845 53 S HN 1.629 nan 8.310 nan 0.000 0.465 54 S N 1.238 116.907 115.700 -0.051 0.000 2.453 54 S HA 0.412 4.880 4.470 -0.002 0.000 0.231 54 S C 1.290 175.890 174.600 -0.001 0.000 1.005 54 S CA 0.410 58.597 58.200 -0.022 0.000 0.949 54 S CB -1.199 61.995 63.200 -0.011 0.000 0.774 54 S HN 1.829 nan 8.310 nan 0.000 0.510 55 G N -0.526 108.275 108.800 0.002 0.000 2.707 55 G HA2 0.388 4.347 3.960 -0.002 0.000 0.686 55 G HA3 0.388 4.347 3.960 -0.002 0.000 0.686 55 G C 0.667 175.594 174.900 0.044 0.000 1.315 55 G CA -0.051 45.070 45.100 0.035 0.000 0.832 55 G HN 1.639 nan 8.290 nan 0.000 0.573 56 G N -0.636 108.202 108.800 0.064 0.000 4.148 56 G HA2 -0.096 3.863 3.960 -0.002 0.000 0.221 56 G HA3 -0.096 3.863 3.960 -0.002 0.000 0.221 56 G C 1.446 176.390 174.900 0.073 0.000 1.373 56 G CA 1.777 46.918 45.100 0.067 0.000 0.940 56 G HN 2.487 nan 8.290 nan 0.000 0.610 57 S N 2.234 117.968 115.700 0.056 0.000 2.498 57 S HA 0.523 4.991 4.470 -0.002 0.000 0.281 57 S C 0.348 174.979 174.600 0.052 0.000 1.265 57 S CA 1.264 59.498 58.200 0.057 0.000 1.071 57 S CB 0.032 63.257 63.200 0.041 0.000 0.894 57 S HN 1.690 nan 8.310 nan 0.000 0.491 58 T N 1.930 116.520 114.554 0.061 0.000 2.933 58 T HA 0.780 5.129 4.350 -0.002 0.000 0.305 58 T C -0.691 173.985 174.700 -0.041 0.000 1.092 58 T CA -0.798 61.293 62.100 -0.015 0.000 1.008 58 T CB 1.507 70.370 68.868 -0.008 0.000 1.102 58 T HN 0.791 nan 8.240 nan 0.000 0.469 59 A N 1.862 124.605 122.820 -0.129 0.000 2.356 59 A HA 0.871 5.190 4.320 -0.002 0.000 0.323 59 A C -1.740 175.690 177.584 -0.257 0.000 1.119 59 A CA -0.952 51.097 52.037 0.020 0.000 0.790 59 A CB 1.050 20.209 19.000 0.265 0.000 1.273 59 A HN 0.827 nan 8.150 nan 0.000 0.452 60 Y N 0.132 120.592 120.300 0.266 0.000 2.457 60 Y HA 0.570 5.119 4.550 -0.002 0.000 0.343 60 Y C 0.655 176.695 175.900 0.233 0.000 0.994 60 Y CA -0.281 57.911 58.100 0.154 0.000 1.031 60 Y CB 2.035 40.544 38.460 0.083 0.000 1.246 60 Y HN 0.956 nan 8.280 nan 0.000 0.449 61 A N 1.662 124.673 122.820 0.318 0.000 2.466 61 A HA 0.083 4.402 4.320 -0.002 0.000 0.238 61 A C 0.847 178.531 177.584 0.166 0.000 1.074 61 A CA 0.013 52.221 52.037 0.285 0.000 0.774 61 A CB 0.205 19.332 19.000 0.211 0.000 1.015 61 A HN 0.883 nan 8.150 nan 0.000 0.498 62 D N 0.845 121.321 120.400 0.126 0.000 2.224 62 D HA -0.116 4.523 4.640 -0.002 0.000 0.205 62 D C 2.267 178.568 176.300 0.002 0.000 0.965 62 D CA 1.636 55.675 54.000 0.065 0.000 0.852 62 D CB -0.192 40.644 40.800 0.061 0.000 0.947 62 D HN 0.704 nan 8.370 nan 0.000 0.494 63 S N 0.295 115.993 115.700 -0.005 0.000 2.423 63 S HA -0.171 4.297 4.470 -0.002 0.000 0.238 63 S C 1.893 176.377 174.600 -0.192 0.000 1.028 63 S CA 1.557 59.719 58.200 -0.063 0.000 1.000 63 S CB -0.361 62.821 63.200 -0.031 0.000 0.797 63 S HN 0.260 nan 8.310 nan 0.000 0.487 64 V N -2.146 117.610 119.914 -0.265 0.000 3.382 64 V HA 0.375 4.494 4.120 -0.002 0.000 0.296 64 V C 0.204 176.070 176.094 -0.379 0.000 1.529 64 V CA -0.544 61.401 62.300 -0.592 0.000 1.048 64 V CB -0.625 30.548 31.823 -1.084 0.000 0.878 64 V HN 0.516 nan 8.190 nan 0.000 0.442 65 K N 1.205 121.489 120.400 -0.192 0.000 2.295 65 K HA 0.601 4.919 4.320 -0.002 0.000 0.270 65 K C 1.164 177.655 176.600 -0.181 0.000 1.011 65 K CA 0.384 56.544 56.287 -0.212 0.000 0.953 65 K CB 0.867 33.307 32.500 -0.099 0.000 0.956 65 K HN 0.850 nan 8.250 nan 0.000 0.477 66 G N 2.123 110.795 108.800 -0.213 0.000 2.257 66 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.267 66 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.267 66 G C 0.994 175.844 174.900 -0.083 0.000 0.984 66 G CA 0.695 45.717 45.100 -0.132 0.000 0.626 66 G HN 0.747 nan 8.290 nan 0.000 0.540 67 R N -1.428 119.028 120.500 -0.072 0.000 2.140 67 R HA 0.366 4.705 4.340 -0.002 0.000 0.200 67 R C 0.429 176.913 176.300 0.307 0.000 1.069 67 R CA 0.320 56.470 56.100 0.083 0.000 1.088 67 R CB 0.201 30.550 30.300 0.081 0.000 1.012 67 R HN 0.256 nan 8.270 nan 0.000 0.500 68 F N 1.394 121.280 119.950 -0.108 0.000 2.397 68 F HA 0.384 4.909 4.527 -0.002 0.000 0.331 68 F C 0.247 176.016 175.800 -0.052 0.000 1.090 68 F CA -1.054 56.911 58.000 -0.058 0.000 1.065 68 F CB 1.606 40.622 39.000 0.027 0.000 1.184 68 F HN -0.230 nan 8.300 nan 0.000 0.499 69 T N 3.888 118.568 114.554 0.210 0.000 2.881 69 T HA 0.447 4.796 4.350 -0.002 0.000 0.291 69 T C -0.405 174.463 174.700 0.281 0.000 0.990 69 T CA -0.410 61.852 62.100 0.271 0.000 0.976 69 T CB 1.580 70.524 68.868 0.127 0.000 0.970 69 T HN 0.488 nan 8.240 nan 0.000 0.438 70 I N 3.779 124.586 120.570 0.395 0.000 2.428 70 I HA 0.532 4.701 4.170 -0.002 0.000 0.289 70 I C 0.262 176.539 176.117 0.265 0.000 1.019 70 I CA 0.299 61.772 61.300 0.288 0.000 1.351 70 I CB 0.523 38.651 38.000 0.214 0.000 1.412 70 I HN 0.841 nan 8.210 nan 0.000 0.513 71 S N 7.149 123.030 115.700 0.302 0.000 2.806 71 S HA 0.815 5.283 4.470 -0.002 0.000 0.306 71 S C -0.790 174.033 174.600 0.372 0.000 1.167 71 S CA -1.002 57.367 58.200 0.281 0.000 0.847 71 S CB 2.124 65.448 63.200 0.206 0.000 1.216 71 S HN 0.867 nan 8.310 nan 0.000 0.532 72 R N -0.486 120.221 120.500 0.346 0.000 2.690 72 R HA 0.615 4.954 4.340 -0.002 0.000 0.269 72 R C -2.615 173.885 176.300 0.333 0.000 1.037 72 R CA -0.762 55.575 56.100 0.395 0.000 0.877 72 R CB 1.127 31.634 30.300 0.346 0.000 1.255 72 R HN 0.764 nan 8.270 nan 0.000 0.467 73 D N 1.201 121.805 120.400 0.340 0.000 2.896 73 D HA 0.196 4.835 4.640 -0.002 0.000 0.241 73 D C -0.664 175.783 176.300 0.245 0.000 1.188 73 D CA -0.818 53.323 54.000 0.235 0.000 0.879 73 D CB 1.597 42.493 40.800 0.160 0.000 1.553 73 D HN 0.532 nan 8.370 nan 0.000 0.515 74 N N 0.250 119.089 118.700 0.231 0.000 2.449 74 N HA -0.049 4.690 4.740 -0.002 0.000 0.191 74 N C 1.284 176.870 175.510 0.127 0.000 1.161 74 N CA 0.471 53.679 53.050 0.263 0.000 0.863 74 N CB 0.279 38.864 38.487 0.163 0.000 0.980 74 N HN 0.581 nan 8.380 nan 0.000 0.458 75 S N -0.221 115.522 115.700 0.072 0.000 2.502 75 S HA 0.148 4.616 4.470 -0.002 0.000 0.228 75 S C 1.414 176.005 174.600 -0.014 0.000 1.061 75 S CA 0.121 58.335 58.200 0.024 0.000 0.935 75 S CB 0.147 63.362 63.200 0.025 0.000 0.809 75 S HN 0.023 nan 8.310 nan 0.000 0.510 76 K N 1.404 121.793 120.400 -0.018 0.000 2.444 76 K HA 0.192 4.510 4.320 -0.002 0.000 0.193 76 K C -0.595 175.878 176.600 -0.212 0.000 1.024 76 K CA 0.130 56.373 56.287 -0.073 0.000 1.077 76 K CB -0.431 32.059 32.500 -0.017 0.000 0.833 76 K HN 0.485 nan 8.250 nan 0.000 0.517 77 N N 1.829 120.367 118.700 -0.269 0.000 2.725 77 N HA -0.175 4.564 4.740 -0.002 0.000 0.280 77 N C -1.272 173.544 175.510 -1.157 0.000 1.017 77 N CA 0.893 53.477 53.050 -0.777 0.000 0.813 77 N CB -0.904 37.184 38.487 -0.666 0.000 0.931 77 N HN 0.042 nan 8.380 nan 0.000 0.570 78 T N 0.496 114.519 114.554 -0.886 0.000 2.912 78 T HA 0.587 4.936 4.350 -0.002 0.000 0.299 78 T C -0.780 173.642 174.700 -0.464 0.000 1.052 78 T CA -0.679 61.005 62.100 -0.693 0.000 0.996 78 T CB 2.009 70.595 68.868 -0.470 0.000 1.070 78 T HN 0.220 nan 8.240 nan 0.000 0.465 79 L N 3.247 124.211 121.223 -0.432 0.000 2.346 79 L HA 0.749 5.088 4.340 -0.002 0.000 0.276 79 L C -1.760 175.008 176.870 -0.170 0.000 1.006 79 L CA -0.452 54.360 54.840 -0.048 0.000 0.817 79 L CB 0.906 43.015 42.059 0.084 0.000 1.272 79 L HN 0.653 nan 8.230 nan 0.000 0.421 80 Y N 4.378 124.902 120.300 0.373 0.000 2.598 80 Y HA 0.751 5.300 4.550 -0.002 0.000 0.340 80 Y C -0.940 175.078 175.900 0.196 0.000 1.038 80 Y CA -0.943 57.318 58.100 0.269 0.000 1.100 80 Y CB 1.964 40.487 38.460 0.106 0.000 1.281 80 Y HN 0.466 nan 8.280 nan 0.000 0.488 81 L N 2.359 123.543 121.223 -0.065 0.000 2.491 81 L HA 0.447 4.785 4.340 -0.002 0.000 0.267 81 L C -1.294 175.347 176.870 -0.382 0.000 0.971 81 L CA -0.601 53.976 54.840 -0.438 0.000 0.857 81 L CB 1.684 42.971 42.059 -1.288 0.000 1.226 81 L HN 0.667 nan 8.230 nan 0.000 0.408 82 Q N 4.772 124.432 119.800 -0.232 0.000 2.278 82 Q HA 0.654 4.993 4.340 -0.002 0.000 0.257 82 Q C -1.419 174.361 176.000 -0.367 0.000 0.928 82 Q CA 0.258 55.920 55.803 -0.236 0.000 0.932 82 Q CB 1.267 29.938 28.738 -0.111 0.000 1.221 82 Q HN 0.671 nan 8.270 nan 0.000 0.434 83 M N 4.281 123.586 119.600 -0.491 0.000 2.043 83 M HA 0.461 4.939 4.480 -0.002 0.000 0.322 83 M C -0.884 175.259 176.300 -0.261 0.000 0.962 83 M CA -0.625 54.251 55.300 -0.706 0.000 0.927 83 M CB 1.296 33.203 32.600 -1.155 0.000 1.466 83 M HN 0.522 nan 8.290 nan 0.000 0.412 84 N N 0.486 119.168 118.700 -0.030 0.000 2.483 84 N HA 0.402 5.141 4.740 -0.002 0.000 0.285 84 N C -0.040 175.519 175.510 0.082 0.000 1.210 84 N CA -0.367 52.688 53.050 0.010 0.000 0.931 84 N CB 1.637 40.127 38.487 0.005 0.000 1.220 84 N HN 0.630 nan 8.380 nan 0.000 0.542 85 S N -0.365 115.362 115.700 0.045 0.000 3.614 85 S HA -0.171 4.297 4.470 -0.002 0.000 0.360 85 S C 0.187 174.843 174.600 0.093 0.000 1.023 85 S CA 0.160 58.394 58.200 0.057 0.000 1.114 85 S CB -1.583 61.646 63.200 0.048 0.000 0.907 85 S HN 0.363 nan 8.310 nan 0.000 0.470 86 L N 0.622 121.898 121.223 0.087 0.000 2.485 86 L HA 0.295 4.634 4.340 -0.002 0.000 0.275 86 L C 0.984 177.907 176.870 0.089 0.000 1.207 86 L CA 0.634 55.541 54.840 0.111 0.000 0.855 86 L CB 0.351 42.444 42.059 0.056 0.000 1.114 86 L HN 0.313 nan 8.230 nan 0.000 0.485 87 R N 0.857 121.421 120.500 0.106 0.000 2.888 87 R HA 0.512 4.851 4.340 -0.002 0.000 0.266 87 R C 0.654 177.013 176.300 0.099 0.000 1.020 87 R CA -0.206 55.944 56.100 0.085 0.000 0.963 87 R CB 1.689 32.034 30.300 0.075 0.000 1.197 87 R HN 0.696 nan 8.270 nan 0.000 0.481 88 A N 1.197 124.070 122.820 0.087 0.000 2.076 88 A HA -0.157 4.162 4.320 -0.002 0.000 0.220 88 A C 1.075 178.723 177.584 0.106 0.000 1.160 88 A CA 1.647 53.743 52.037 0.097 0.000 0.653 88 A CB -0.282 18.769 19.000 0.084 0.000 0.801 88 A HN 0.755 nan 8.150 nan 0.000 0.455 89 E N 0.178 120.437 120.200 0.098 0.000 2.489 89 E HA 0.010 4.359 4.350 -0.002 0.000 0.193 89 E C 0.579 177.253 176.600 0.125 0.000 1.057 89 E CA 0.412 56.869 56.400 0.095 0.000 0.866 89 E CB 0.107 29.849 29.700 0.071 0.000 0.916 89 E HN 0.518 nan 8.360 nan 0.000 0.500 90 D N 0.319 120.819 120.400 0.167 0.000 2.349 90 D HA -0.019 4.620 4.640 -0.002 0.000 0.215 90 D C -0.040 176.437 176.300 0.295 0.000 1.016 90 D CA 0.414 54.576 54.000 0.269 0.000 0.870 90 D CB 0.139 41.139 40.800 0.334 0.000 0.917 90 D HN 0.026 nan 8.370 nan 0.000 0.524 91 T N 1.705 116.379 114.554 0.200 0.000 2.793 91 T HA 0.368 4.717 4.350 -0.002 0.000 0.289 91 T C 0.189 174.985 174.700 0.159 0.000 0.956 91 T CA 0.106 62.313 62.100 0.179 0.000 1.177 91 T CB 0.536 69.488 68.868 0.139 0.000 0.897 91 T HN 0.128 nan 8.240 nan 0.000 0.533 92 A N 3.300 126.237 122.820 0.194 0.000 2.567 92 A HA 0.595 4.914 4.320 -0.002 0.000 0.291 92 A C -0.771 176.885 177.584 0.120 0.000 1.048 92 A CA -0.877 51.207 52.037 0.077 0.000 0.661 92 A CB 0.857 19.769 19.000 -0.146 0.000 1.288 92 A HN 0.539 nan 8.150 nan 0.000 0.424 93 V N 1.303 121.230 119.914 0.022 0.000 2.521 93 V HA 0.256 4.375 4.120 -0.002 0.000 0.286 93 V C -0.644 175.395 176.094 -0.092 0.000 1.034 93 V CA 0.521 62.798 62.300 -0.038 0.000 1.045 93 V CB -0.256 31.471 31.823 -0.159 0.000 0.974 93 V HN 0.644 nan 8.190 nan 0.000 0.480 94 Y N 3.953 124.185 120.300 -0.115 0.000 2.342 94 Y HA 0.575 5.124 4.550 -0.002 0.000 0.334 94 Y C -0.368 175.542 175.900 0.015 0.000 1.067 94 Y CA -0.582 57.550 58.100 0.052 0.000 1.128 94 Y CB 1.439 39.964 38.460 0.109 0.000 1.200 94 Y HN 0.527 nan 8.280 nan 0.000 0.464 95 Y N 1.362 121.942 120.300 0.467 0.000 2.364 95 Y HA 0.355 4.904 4.550 -0.002 0.000 0.340 95 Y C -0.044 175.885 175.900 0.048 0.000 0.975 95 Y CA -1.082 57.209 58.100 0.320 0.000 1.089 95 Y CB 1.290 40.009 38.460 0.433 0.000 1.192 95 Y HN 0.591 nan 8.280 nan 0.000 0.454 96 c N 3.665 122.180 118.600 -0.142 0.000 2.632 96 c HA 0.749 5.317 4.570 -0.002 0.000 0.415 96 c C 0.183 173.983 174.090 -0.482 0.000 1.332 96 c CA -0.118 55.817 56.329 -0.658 0.000 1.874 96 c CB -1.781 40.429 42.510 -0.501 0.000 2.596 96 c HN 0.814 nan 8.230 nan 0.000 0.590 97 A N 4.606 127.046 122.820 -0.634 0.000 2.437 97 A HA 0.772 5.090 4.320 -0.002 0.000 0.293 97 A C -0.309 177.007 177.584 -0.446 0.000 1.038 97 A CA 0.082 51.624 52.037 -0.825 0.000 0.708 97 A CB 0.979 19.061 19.000 -1.530 0.000 1.251 97 A HN 1.263 nan 8.150 nan 0.000 0.409 98 G N 0.456 109.101 108.800 -0.259 0.000 2.511 98 G HA2 0.677 4.635 3.960 -0.002 0.000 0.318 98 G HA3 0.677 4.635 3.960 -0.002 0.000 0.318 98 G C -0.662 174.302 174.900 0.106 0.000 1.210 98 G CA -0.302 44.824 45.100 0.043 0.000 0.969 98 G HN 1.055 nan 8.290 nan 0.000 0.484 99 E N 1.937 122.163 120.200 0.043 0.000 2.768 99 E HA 0.158 4.507 4.350 -0.002 0.000 0.290 99 E C 0.435 176.664 176.600 -0.619 0.000 1.100 99 E CA -0.713 55.546 56.400 -0.235 0.000 0.768 99 E CB 1.029 30.711 29.700 -0.029 0.000 1.501 99 E HN 0.307 nan 8.360 nan 0.000 0.384 100 L N 2.591 122.900 121.223 -1.523 0.000 2.056 100 L HA -0.208 4.131 4.340 -0.002 0.000 0.237 100 L C 0.470 177.014 176.870 -0.543 0.000 1.106 100 L CA 1.926 56.046 54.840 -1.200 0.000 0.829 100 L CB -0.081 41.305 42.059 -1.121 0.000 0.924 100 L HN 0.642 nan 8.230 nan 0.000 0.447 101 L N 1.067 121.999 121.223 -0.484 0.000 2.276 101 L HA 0.287 4.626 4.340 -0.002 0.000 0.286 101 L C -1.929 174.777 176.870 -0.273 0.000 1.061 101 L CA -1.660 52.992 54.840 -0.313 0.000 0.807 101 L CB 0.543 42.460 42.059 -0.236 0.000 1.177 101 L HN 0.099 nan 8.230 nan 0.000 0.429 102 P HA -0.056 nan 4.420 nan 0.000 0.269 102 P C -0.375 176.639 177.300 -0.476 0.000 1.211 102 P CA 0.245 62.987 63.100 -0.596 0.000 0.781 102 P CB 0.359 31.393 31.700 -1.110 0.000 0.877 103 Y N -2.914 117.380 120.300 -0.010 0.000 4.543 103 Y HA -0.318 4.231 4.550 -0.002 0.000 0.303 103 Y C 1.738 177.653 175.900 0.025 0.000 1.054 103 Y CA 1.272 59.365 58.100 -0.012 0.000 1.902 103 Y CB -3.428 35.023 38.460 -0.015 0.000 1.052 103 Y HN 0.457 nan 8.280 nan 0.000 0.448 104 Y N 1.367 121.676 120.300 0.015 0.000 2.163 104 Y HA 0.333 4.882 4.550 -0.002 0.000 0.288 104 Y C 1.668 177.564 175.900 -0.005 0.000 1.136 104 Y CA 2.365 60.458 58.100 -0.013 0.000 1.147 104 Y CB -0.102 38.313 38.460 -0.075 0.000 0.987 104 Y HN 0.525 nan 8.280 nan 0.000 0.509 105 G N 0.264 109.082 108.800 0.029 0.000 2.343 105 G HA2 0.086 4.045 3.960 -0.002 0.000 0.465 105 G HA3 0.086 4.045 3.960 -0.002 0.000 0.465 105 G C -1.349 173.620 174.900 0.115 0.000 1.282 105 G CA -0.474 44.600 45.100 -0.044 0.000 0.996 105 G HN 0.406 nan 8.290 nan 0.000 0.521 106 M N -0.092 119.591 119.600 0.139 0.000 2.125 106 M HA 0.664 5.142 4.480 -0.002 0.000 0.321 106 M C -1.275 175.236 176.300 0.352 0.000 0.983 106 M CA -0.565 54.837 55.300 0.170 0.000 0.934 106 M CB 1.789 34.356 32.600 -0.055 0.000 1.542 106 M HN 0.375 nan 8.290 nan 0.000 0.424 107 D N 2.984 123.568 120.400 0.306 0.000 2.804 107 D HA 0.375 5.014 4.640 -0.002 0.000 0.308 107 D C -1.092 175.340 176.300 0.221 0.000 1.371 107 D CA 0.094 54.300 54.000 0.344 0.000 0.823 107 D CB 0.703 41.655 40.800 0.252 0.000 1.126 107 D HN 0.457 nan 8.370 nan 0.000 0.467 108 V N 0.419 120.380 119.914 0.080 0.000 2.448 108 V HA 0.608 4.727 4.120 -0.002 0.000 0.295 108 V C -0.603 175.435 176.094 -0.094 0.000 1.025 108 V CA -0.858 61.425 62.300 -0.028 0.000 0.859 108 V CB 1.522 33.144 31.823 -0.335 0.000 0.988 108 V HN 0.035 nan 8.190 nan 0.000 0.431 109 W N 1.882 123.162 121.300 -0.033 0.000 2.785 109 W HA 0.738 5.397 4.660 -0.002 0.000 0.333 109 W C 0.673 177.219 176.519 0.044 0.000 1.062 109 W CA -0.319 57.027 57.345 0.001 0.000 1.233 109 W CB 2.090 31.528 29.460 -0.037 0.000 1.413 109 W HN 0.875 nan 8.180 nan 0.000 0.489 110 G N 1.612 110.559 108.800 0.246 0.000 2.653 110 G HA2 0.211 4.170 3.960 -0.002 0.000 0.265 110 G HA3 0.211 4.170 3.960 -0.002 0.000 0.265 110 G C 0.613 175.735 174.900 0.369 0.000 1.237 110 G CA -0.322 44.907 45.100 0.215 0.000 0.946 110 G HN 0.524 nan 8.290 nan 0.000 0.522 111 Q N -0.517 119.437 119.800 0.257 0.000 2.392 111 Q HA 0.276 4.615 4.340 -0.002 0.000 0.203 111 Q C 0.786 176.912 176.000 0.209 0.000 0.917 111 Q CA 0.757 56.708 55.803 0.247 0.000 0.939 111 Q CB 0.145 28.962 28.738 0.131 0.000 1.063 111 Q HN 1.784 nan 8.270 nan 0.000 0.516 112 G N 0.572 109.423 108.800 0.085 0.000 2.907 112 G HA2 -0.139 3.820 3.960 -0.002 0.000 0.686 112 G HA3 -0.139 3.820 3.960 -0.002 0.000 0.686 112 G C -1.174 173.669 174.900 -0.094 0.000 1.115 112 G CA -0.183 44.752 45.100 -0.275 0.000 0.760 112 G HN 0.234 nan 8.290 nan 0.000 0.620 113 T N 1.267 115.787 114.554 -0.057 0.000 2.824 113 T HA 0.697 5.046 4.350 -0.002 0.000 0.282 113 T C 0.538 175.244 174.700 0.011 0.000 0.993 113 T CA 0.270 62.368 62.100 -0.004 0.000 0.967 113 T CB 0.951 69.834 68.868 0.025 0.000 0.960 113 T HN 0.884 nan 8.240 nan 0.000 0.441 114 T N 4.144 118.691 114.554 -0.011 0.000 2.794 114 T HA 0.412 4.761 4.350 -0.002 0.000 0.296 114 T C -0.143 174.557 174.700 0.001 0.000 0.949 114 T CA -0.359 61.746 62.100 0.009 0.000 1.101 114 T CB 0.627 69.481 68.868 -0.024 0.000 0.905 114 T HN 0.414 nan 8.240 nan 0.000 0.516 115 V N 4.704 124.656 119.914 0.063 0.000 2.384 115 V HA 0.384 4.503 4.120 -0.002 0.000 0.287 115 V C 0.296 176.422 176.094 0.053 0.000 1.020 115 V CA -0.669 61.634 62.300 0.005 0.000 0.850 115 V CB 1.658 33.432 31.823 -0.081 0.000 0.987 115 V HN 0.964 nan 8.190 nan 0.000 0.436 116 T N 4.715 119.277 114.554 0.013 0.000 2.779 116 T HA 0.556 4.905 4.350 -0.002 0.000 0.280 116 T C -0.365 174.382 174.700 0.079 0.000 0.987 116 T CA -0.413 61.714 62.100 0.046 0.000 0.966 116 T CB 1.554 70.408 68.868 -0.023 0.000 0.933 116 T HN 0.311 nan 8.240 nan 0.000 0.442 117 V N 3.064 123.047 119.914 0.115 0.000 2.350 117 V HA 0.755 4.874 4.120 -0.002 0.000 0.285 117 V C 0.004 176.182 176.094 0.141 0.000 1.014 117 V CA -0.455 61.910 62.300 0.109 0.000 0.831 117 V CB 1.125 33.007 31.823 0.098 0.000 1.000 117 V HN 0.932 nan 8.190 nan 0.000 0.433 118 S N 2.773 118.564 115.700 0.152 0.000 2.596 118 S HA 0.478 4.947 4.470 -0.002 0.000 0.270 118 S C 0.310 174.973 174.600 0.106 0.000 1.155 118 S CA 0.097 58.395 58.200 0.163 0.000 0.827 118 S CB 2.246 65.637 63.200 0.319 0.000 1.130 118 S HN 0.906 nan 8.310 nan 0.000 0.467 119 S N 1.805 117.537 115.700 0.053 0.000 2.552 119 S HA 0.709 5.178 4.470 -0.002 0.000 0.246 119 S C 0.709 175.297 174.600 -0.020 0.000 1.019 119 S CA 0.517 58.730 58.200 0.023 0.000 1.045 119 S CB -0.640 62.563 63.200 0.005 0.000 0.784 119 S HN 1.956 nan 8.310 nan 0.000 0.453 120 A N 0.818 123.608 122.820 -0.049 0.000 5.170 120 A HA 0.114 4.432 4.320 -0.002 0.000 0.207 120 A C 0.121 177.659 177.584 -0.077 0.000 2.542 120 A CA -0.252 51.853 52.037 0.114 0.000 0.704 120 A CB -1.556 17.539 19.000 0.159 0.000 0.717 120 A HN 0.821 nan 8.150 nan 0.000 0.296 121 S N 0.005 115.709 115.700 0.007 0.000 2.632 121 S HA 0.536 5.005 4.470 -0.002 0.000 0.267 121 S C 0.453 175.213 174.600 0.266 0.000 1.276 121 S CA 0.568 58.841 58.200 0.123 0.000 0.998 121 S CB 1.249 64.490 63.200 0.068 0.000 0.953 121 S HN 1.439 nan 8.310 nan 0.000 0.547 122 T N 2.375 117.093 114.554 0.273 0.000 2.916 122 T HA 0.154 4.503 4.350 -0.002 0.000 0.303 122 T C -0.691 174.176 174.700 0.278 0.000 1.025 122 T CA -0.068 62.231 62.100 0.332 0.000 1.142 122 T CB -0.232 68.763 68.868 0.212 0.000 0.947 122 T HN 0.344 nan 8.240 nan 0.000 0.544 123 K N 3.692 124.301 120.400 0.348 0.000 2.426 123 K HA 0.437 4.756 4.320 -0.002 0.000 0.254 123 K C 0.217 176.970 176.600 0.254 0.000 0.936 123 K CA -0.723 55.711 56.287 0.245 0.000 0.801 123 K CB 2.044 34.665 32.500 0.202 0.000 1.139 123 K HN 0.774 nan 8.250 nan 0.000 0.424 124 G N 3.184 112.096 108.800 0.187 0.000 2.507 124 G HA2 0.391 4.350 3.960 -0.002 0.000 0.271 124 G HA3 0.391 4.350 3.960 -0.002 0.000 0.271 124 G C -2.327 172.597 174.900 0.041 0.000 1.189 124 G CA -0.941 44.242 45.100 0.138 0.000 0.859 124 G HN 0.248 nan 8.290 nan 0.000 0.542 125 P HA 0.243 nan 4.420 nan 0.000 0.277 125 P C -0.347 176.918 177.300 -0.059 0.000 1.240 125 P CA -0.377 62.714 63.100 -0.015 0.000 0.798 125 P CB 1.413 33.033 31.700 -0.133 0.000 0.979 126 S N 0.559 116.223 115.700 -0.059 0.000 2.513 126 S HA 0.318 4.787 4.470 -0.002 0.000 0.276 126 S C 0.068 174.421 174.600 -0.412 0.000 1.254 126 S CA -0.530 57.510 58.200 -0.267 0.000 1.053 126 S CB 0.350 63.415 63.200 -0.226 0.000 0.958 126 S HN 0.190 nan 8.310 nan 0.000 0.491 127 V N 4.729 124.312 119.914 -0.552 0.000 2.398 127 V HA 0.542 4.661 4.120 -0.002 0.000 0.286 127 V C -0.919 174.823 176.094 -0.587 0.000 1.026 127 V CA -0.565 61.492 62.300 -0.405 0.000 0.868 127 V CB 0.549 32.226 31.823 -0.244 0.000 0.982 127 V HN 0.717 nan 8.190 nan 0.000 0.443 128 F N 5.587 125.540 119.950 0.005 0.000 2.540 128 F HA 0.618 5.144 4.527 -0.001 0.000 0.317 128 F C -2.336 173.479 175.800 0.025 0.000 1.104 128 F CA -2.796 55.213 58.000 0.014 0.000 0.913 128 F CB 2.302 41.313 39.000 0.017 0.000 1.170 128 F HN 0.290 nan 8.300 nan 0.000 0.450 129 P HA 0.256 nan 4.420 nan 0.000 0.281 129 P C -0.853 176.538 177.300 0.151 0.000 1.252 129 P CA -0.154 63.040 63.100 0.157 0.000 0.778 129 P CB 1.039 32.819 31.700 0.134 0.000 0.895 130 L N 2.592 123.904 121.223 0.148 0.000 2.314 130 L HA 0.479 4.818 4.340 -0.002 0.000 0.275 130 L C 0.840 177.759 176.870 0.082 0.000 1.068 130 L CA -0.823 54.078 54.840 0.102 0.000 0.894 130 L CB 0.634 42.747 42.059 0.090 0.000 1.275 130 L HN 0.359 nan 8.230 nan 0.000 0.432 131 A N 5.542 128.401 122.820 0.064 0.000 2.425 131 A HA 0.566 4.885 4.320 -0.002 0.000 0.249 131 A C -2.108 175.491 177.584 0.023 0.000 1.084 131 A CA -1.067 51.002 52.037 0.053 0.000 0.781 131 A CB -0.224 18.807 19.000 0.052 0.000 1.019 131 A HN 0.408 nan 8.150 nan 0.000 0.490 132 P HA 0.081 nan 4.420 nan 0.000 0.268 132 P C 0.080 177.380 177.300 -0.001 0.000 1.205 132 P CA 0.013 63.106 63.100 -0.012 0.000 0.771 132 P CB 0.674 32.359 31.700 -0.025 0.000 0.858 133 S N 1.182 116.878 115.700 -0.007 0.000 2.572 133 S HA 0.072 4.540 4.470 -0.002 0.000 0.279 133 S C 1.236 175.836 174.600 -0.000 0.000 1.341 133 S CA -0.149 58.049 58.200 -0.003 0.000 1.043 133 S CB -0.128 63.068 63.200 -0.008 0.000 0.887 133 S HN 0.374 nan 8.310 nan 0.000 0.516 134 S N 2.706 118.408 115.700 0.003 0.000 2.660 134 S HA 0.179 4.648 4.470 -0.002 0.000 0.227 134 S C 1.184 175.785 174.600 0.002 0.000 0.948 134 S CA -0.153 58.050 58.200 0.004 0.000 0.948 134 S CB 0.079 63.283 63.200 0.007 0.000 0.779 134 S HN 0.553 nan 8.310 nan 0.000 0.487 135 K N 0.372 120.771 120.400 -0.001 0.000 2.306 135 K HA 0.162 4.481 4.320 -0.002 0.000 0.200 135 K C 1.837 178.435 176.600 -0.004 0.000 1.083 135 K CA 0.570 56.856 56.287 -0.002 0.000 0.959 135 K CB 0.100 32.598 32.500 -0.003 0.000 0.994 135 K HN 0.162 nan 8.250 nan 0.000 0.492 136 S N 1.112 116.809 115.700 -0.006 0.000 2.406 136 S HA -0.101 4.368 4.470 -0.002 0.000 0.228 136 S C 1.821 176.416 174.600 -0.007 0.000 1.020 136 S CA 1.597 59.792 58.200 -0.008 0.000 0.965 136 S CB -0.396 62.796 63.200 -0.013 0.000 0.798 136 S HN 0.440 nan 8.310 nan 0.000 0.488 137 T N 0.144 114.695 114.554 -0.006 0.000 3.439 137 T HA 0.214 4.563 4.350 -0.002 0.000 0.251 137 T C 1.229 175.929 174.700 -0.000 0.000 1.108 137 T CA 0.256 62.354 62.100 -0.004 0.000 0.982 137 T CB -0.469 68.398 68.868 -0.002 0.000 1.024 137 T HN 0.152 nan 8.240 nan 0.000 0.573 138 S N 0.537 116.237 115.700 -0.001 0.000 2.414 138 S HA 0.260 4.729 4.470 -0.002 0.000 0.227 138 S C 1.526 176.125 174.600 -0.000 0.000 1.022 138 S CA 0.344 58.544 58.200 0.000 0.000 0.958 138 S CB -0.309 62.891 63.200 0.000 0.000 0.797 138 S HN 0.851 nan 8.310 nan 0.000 0.493 139 G N -0.028 108.771 108.800 -0.002 0.000 2.557 139 G HA2 0.468 4.426 3.960 -0.002 0.000 0.292 139 G HA3 0.468 4.426 3.960 -0.002 0.000 0.292 139 G C 1.032 175.930 174.900 -0.003 0.000 1.237 139 G CA -0.145 44.954 45.100 -0.002 0.000 0.978 139 G HN 0.278 nan 8.290 nan 0.000 0.498 140 G N -1.490 107.308 108.800 -0.003 0.000 2.448 140 G HA2 0.072 4.031 3.960 -0.002 0.000 0.219 140 G HA3 0.072 4.031 3.960 -0.002 0.000 0.219 140 G C 0.759 175.654 174.900 -0.008 0.000 1.127 140 G CA 1.238 46.336 45.100 -0.004 0.000 0.766 140 G HN 0.657 nan 8.290 nan 0.000 0.552 141 T N 0.172 114.718 114.554 -0.014 0.000 2.829 141 T HA 0.639 4.987 4.350 -0.002 0.000 0.280 141 T C -0.649 174.031 174.700 -0.034 0.000 0.999 141 T CA -0.063 62.022 62.100 -0.025 0.000 0.983 141 T CB 1.672 70.526 68.868 -0.023 0.000 0.968 141 T HN 0.292 nan 8.240 nan 0.000 0.446 142 A N 2.408 125.194 122.820 -0.056 0.000 2.330 142 A HA 0.811 5.130 4.320 -0.002 0.000 0.313 142 A C -0.113 177.403 177.584 -0.113 0.000 1.124 142 A CA -0.787 51.206 52.037 -0.074 0.000 0.774 142 A CB 0.855 19.808 19.000 -0.078 0.000 1.198 142 A HN 0.976 nan 8.150 nan 0.000 0.465 143 A N 2.660 125.426 122.820 -0.090 0.000 2.269 143 A HA 0.622 4.941 4.320 -0.002 0.000 0.302 143 A C -0.249 177.271 177.584 -0.108 0.000 1.266 143 A CA -0.280 51.697 52.037 -0.100 0.000 0.894 143 A CB -0.430 18.539 19.000 -0.052 0.000 1.147 143 A HN 1.739 nan 8.150 nan 0.000 0.537 144 L N 0.955 122.075 121.223 -0.171 0.000 2.333 144 L HA 1.099 5.438 4.340 -0.002 0.000 0.263 144 L C 0.133 176.968 176.870 -0.058 0.000 1.014 144 L CA -0.150 54.617 54.840 -0.120 0.000 0.820 144 L CB 1.687 43.635 42.059 -0.186 0.000 1.352 144 L HN 0.895 nan 8.230 nan 0.000 0.421 145 G N -1.003 107.888 108.800 0.152 0.000 2.561 145 G HA2 0.550 4.509 3.960 -0.002 0.000 0.310 145 G HA3 0.550 4.509 3.960 -0.002 0.000 0.310 145 G C -1.974 173.180 174.900 0.423 0.000 1.292 145 G CA -0.444 44.901 45.100 0.409 0.000 0.811 145 G HN 0.804 nan 8.290 nan 0.000 0.482 146 c N -0.362 118.445 118.600 0.345 0.000 2.482 146 c HA 0.717 5.285 4.570 -0.002 0.000 0.317 146 c C -0.586 173.582 174.090 0.130 0.000 1.197 146 c CA -0.560 55.859 56.329 0.149 0.000 1.432 146 c CB 0.683 43.159 42.510 -0.057 0.000 2.062 146 c HN 0.777 nan 8.230 nan 0.000 0.471 147 L N 5.030 126.335 121.223 0.136 0.000 2.272 147 L HA 0.729 5.067 4.340 -0.002 0.000 0.289 147 L C -0.652 176.304 176.870 0.143 0.000 1.032 147 L CA 0.187 55.120 54.840 0.156 0.000 0.810 147 L CB 1.228 43.408 42.059 0.201 0.000 1.205 147 L HN 0.486 nan 8.230 nan 0.000 0.422 148 V N 5.780 125.774 119.914 0.132 0.000 2.284 148 V HA 0.415 4.534 4.120 -0.002 0.000 0.274 148 V C 0.154 176.395 176.094 0.245 0.000 1.023 148 V CA -0.699 61.662 62.300 0.102 0.000 0.808 148 V CB 0.615 32.447 31.823 0.014 0.000 1.035 148 V HN 0.691 nan 8.190 nan 0.000 0.445 149 K N 2.574 123.108 120.400 0.223 0.000 2.130 149 K HA 0.406 4.724 4.320 -0.002 0.000 0.268 149 K C -0.398 176.340 176.600 0.230 0.000 0.983 149 K CA -0.518 55.911 56.287 0.237 0.000 0.893 149 K CB 0.764 33.433 32.500 0.281 0.000 1.066 149 K HN 0.624 nan 8.250 nan 0.000 0.450 150 D N 1.853 122.339 120.400 0.143 0.000 2.760 150 D HA -0.198 4.441 4.640 -0.002 0.000 0.244 150 D C -1.221 175.154 176.300 0.126 0.000 1.123 150 D CA 1.071 55.117 54.000 0.077 0.000 0.719 150 D CB -1.297 39.556 40.800 0.089 0.000 1.045 150 D HN 0.443 nan 8.370 nan 0.000 0.426 151 Y N -1.345 118.994 120.300 0.065 0.000 2.468 151 Y HA 0.779 5.328 4.550 -0.002 0.000 0.342 151 Y C -0.747 175.310 175.900 0.262 0.000 1.021 151 Y CA -1.693 56.402 58.100 -0.008 0.000 1.079 151 Y CB 1.403 39.641 38.460 -0.370 0.000 1.226 151 Y HN -0.015 nan 8.280 nan 0.000 0.460 152 F N 4.006 124.087 119.950 0.217 0.000 2.599 152 F HA 0.791 5.317 4.527 -0.002 0.000 0.311 152 F C -2.874 173.171 175.800 0.409 0.000 1.076 152 F CA -2.741 55.448 58.000 0.316 0.000 0.937 152 F CB 2.466 41.585 39.000 0.199 0.000 1.282 152 F HN 0.397 nan 8.300 nan 0.000 0.460 153 P HA 0.108 nan 4.420 nan 0.000 0.277 153 P C -1.141 176.113 177.300 -0.077 0.000 1.271 153 P CA -0.194 62.380 63.100 -0.876 0.000 0.795 153 P CB 0.457 31.635 31.700 -0.870 0.000 1.101 154 E N 0.522 120.560 120.200 -0.269 0.000 3.595 154 E HA -0.132 4.217 4.350 -0.002 0.000 0.289 154 E C -1.786 174.760 176.600 -0.090 0.000 0.821 154 E CA 0.509 56.795 56.400 -0.190 0.000 0.990 154 E CB -0.874 28.576 29.700 -0.417 0.000 0.947 154 E HN 0.425 nan 8.360 nan 0.000 0.547 155 P HA 0.358 nan 4.420 nan 0.000 0.289 155 P C -0.824 176.502 177.300 0.042 0.000 1.302 155 P CA -0.756 62.354 63.100 0.016 0.000 0.923 155 P CB 1.316 33.006 31.700 -0.017 0.000 1.238 156 V N 0.636 120.498 119.914 -0.086 0.000 2.472 156 V HA 0.300 4.419 4.120 -0.002 0.000 0.290 156 V C 0.360 176.392 176.094 -0.104 0.000 1.037 156 V CA -0.067 62.101 62.300 -0.219 0.000 0.908 156 V CB 1.491 32.922 31.823 -0.653 0.000 0.985 156 V HN 0.592 nan 8.190 nan 0.000 0.454 157 T N 5.095 119.598 114.554 -0.085 0.000 2.771 157 T HA 0.490 4.838 4.350 -0.002 0.000 0.291 157 T C -0.385 174.266 174.700 -0.082 0.000 0.954 157 T CA -0.148 61.918 62.100 -0.057 0.000 1.045 157 T CB 0.934 69.775 68.868 -0.045 0.000 0.917 157 T HN 0.397 nan 8.240 nan 0.000 0.484 158 V N 4.306 124.188 119.914 -0.054 0.000 2.448 158 V HA 0.690 4.808 4.120 -0.002 0.000 0.295 158 V C 0.092 176.151 176.094 -0.057 0.000 1.025 158 V CA -0.841 61.397 62.300 -0.102 0.000 0.859 158 V CB 1.518 33.284 31.823 -0.095 0.000 0.988 158 V HN 1.036 nan 8.190 nan 0.000 0.431 159 S N 2.545 118.160 115.700 -0.141 0.000 2.704 159 S HA 0.860 5.329 4.470 -0.002 0.000 0.296 159 S C -1.650 172.865 174.600 -0.142 0.000 1.138 159 S CA -0.868 57.323 58.200 -0.016 0.000 0.875 159 S CB 1.932 65.151 63.200 0.033 0.000 1.151 159 S HN 0.525 nan 8.310 nan 0.000 0.500 160 W N 0.284 121.613 121.300 0.048 0.000 2.844 160 W HA 0.546 5.205 4.660 -0.002 0.000 0.340 160 W C -0.389 176.165 176.519 0.058 0.000 1.093 160 W CA -0.408 56.978 57.345 0.069 0.000 1.212 160 W CB 0.754 30.274 29.460 0.101 0.000 1.422 160 W HN 0.777 nan 8.180 nan 0.000 0.515 161 N N 1.600 120.478 118.700 0.297 0.000 2.699 161 N HA -0.238 4.500 4.740 -0.002 0.000 0.256 161 N C 0.178 175.745 175.510 0.095 0.000 0.993 161 N CA 1.674 54.819 53.050 0.158 0.000 0.759 161 N CB -1.596 36.974 38.487 0.138 0.000 0.906 161 N HN 0.575 nan 8.380 nan 0.000 0.541 162 S N -2.840 112.897 115.700 0.062 0.000 3.533 162 S HA -0.169 4.299 4.470 -0.002 0.000 0.347 162 S C 1.435 176.061 174.600 0.044 0.000 1.101 162 S CA 1.898 60.117 58.200 0.032 0.000 1.009 162 S CB -1.532 61.677 63.200 0.016 0.000 0.916 162 S HN 1.576 nan 8.310 nan 0.000 0.496 163 G N -0.434 108.413 108.800 0.078 0.000 2.213 163 G HA2 -0.116 3.842 3.960 -0.002 0.000 0.236 163 G HA3 -0.116 3.842 3.960 -0.002 0.000 0.236 163 G C 0.881 175.832 174.900 0.084 0.000 0.991 163 G CA 0.836 45.984 45.100 0.079 0.000 0.629 163 G HN 1.670 nan 8.290 nan 0.000 0.517 164 A N -0.374 122.495 122.820 0.082 0.000 2.067 164 A HA 0.523 4.842 4.320 -0.002 0.000 0.219 164 A C 1.280 178.914 177.584 0.084 0.000 1.158 164 A CA 1.434 53.512 52.037 0.068 0.000 0.661 164 A CB 0.026 19.056 19.000 0.050 0.000 0.801 164 A HN 1.129 nan 8.150 nan 0.000 0.452 165 L N -1.171 120.131 121.223 0.132 0.000 2.295 165 L HA 0.466 4.805 4.340 -0.002 0.000 0.285 165 L C 0.652 177.602 176.870 0.133 0.000 1.035 165 L CA -0.041 54.882 54.840 0.138 0.000 0.806 165 L CB 2.015 44.196 42.059 0.203 0.000 1.214 165 L HN 0.203 nan 8.230 nan 0.000 0.426 166 T N 0.396 114.994 114.554 0.074 0.000 3.336 166 T HA 0.030 4.379 4.350 -0.002 0.000 0.273 166 T C 0.304 175.015 174.700 0.019 0.000 0.932 166 T CA 0.407 62.543 62.100 0.059 0.000 0.995 166 T CB 0.257 69.155 68.868 0.051 0.000 1.213 166 T HN 0.645 nan 8.240 nan 0.000 0.502 167 S N 0.645 116.347 115.700 0.004 0.000 2.499 167 S HA 0.492 4.961 4.470 -0.002 0.000 0.275 167 S C 1.226 175.798 174.600 -0.047 0.000 1.257 167 S CA 0.798 58.988 58.200 -0.016 0.000 1.050 167 S CB 0.507 63.703 63.200 -0.007 0.000 0.937 167 S HN 1.066 nan 8.310 nan 0.000 0.490 168 G N 2.212 110.981 108.800 -0.051 0.000 2.136 168 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.242 168 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.242 168 G C -0.084 174.760 174.900 -0.093 0.000 0.989 168 G CA -0.007 45.051 45.100 -0.070 0.000 0.682 168 G HN 1.184 nan 8.290 nan 0.000 0.522 169 V N 1.707 121.579 119.914 -0.070 0.000 2.383 169 V HA 0.586 4.704 4.120 -0.002 0.000 0.275 169 V C 0.056 176.200 176.094 0.084 0.000 1.036 169 V CA -0.769 61.506 62.300 -0.042 0.000 0.889 169 V CB 1.524 33.362 31.823 0.024 0.000 0.985 169 V HN 0.433 nan 8.190 nan 0.000 0.459 170 H N 3.143 122.225 119.070 0.020 0.000 2.800 170 H HA 0.452 5.007 4.556 -0.002 0.000 0.322 170 H C -0.461 174.930 175.328 0.104 0.000 0.979 170 H CA -0.641 55.385 56.048 -0.036 0.000 1.277 170 H CB 1.421 31.090 29.762 -0.155 0.000 1.484 170 H HN 0.586 nan 8.280 nan 0.000 0.512 171 T N 6.823 121.600 114.554 0.372 0.000 2.728 171 T HA 0.241 4.590 4.350 -0.002 0.000 0.296 171 T C 0.158 174.993 174.700 0.224 0.000 0.940 171 T CA -0.288 62.005 62.100 0.322 0.000 1.013 171 T CB -0.257 68.760 68.868 0.250 0.000 0.912 171 T HN 0.233 nan 8.240 nan 0.000 0.484 172 F N 3.710 123.687 119.950 0.044 0.000 2.382 172 F HA 0.386 4.912 4.527 -0.001 0.000 0.331 172 F C -1.646 174.205 175.800 0.084 0.000 1.121 172 F CA -2.422 55.581 58.000 0.004 0.000 1.183 172 F CB -0.027 38.914 39.000 -0.098 0.000 1.207 172 F HN 0.343 nan 8.300 nan 0.000 0.555 173 P HA 0.122 nan 4.420 nan 0.000 0.266 173 P C -0.860 176.569 177.300 0.216 0.000 1.195 173 P CA -0.207 63.012 63.100 0.198 0.000 0.768 173 P CB 0.342 32.141 31.700 0.164 0.000 0.838 174 A N 3.196 126.140 122.820 0.206 0.000 2.483 174 A HA 0.197 4.516 4.320 -0.002 0.000 0.238 174 A C 0.072 177.789 177.584 0.223 0.000 1.070 174 A CA -0.185 51.994 52.037 0.237 0.000 0.770 174 A CB 0.079 19.237 19.000 0.263 0.000 1.008 174 A HN 0.451 nan 8.150 nan 0.000 0.497 175 V N 3.746 123.767 119.914 0.178 0.000 2.439 175 V HA 0.408 4.526 4.120 -0.002 0.000 0.282 175 V C -0.396 175.731 176.094 0.055 0.000 1.039 175 V CA -0.717 61.649 62.300 0.110 0.000 0.913 175 V CB 1.164 33.017 31.823 0.050 0.000 0.983 175 V HN 0.836 nan 8.190 nan 0.000 0.460 176 L N 7.614 128.824 121.223 -0.023 0.000 2.278 176 L HA 0.427 4.766 4.340 -0.002 0.000 0.287 176 L C 0.256 177.001 176.870 -0.209 0.000 1.072 176 L CA 0.455 55.115 54.840 -0.301 0.000 0.819 176 L CB 0.823 42.710 42.059 -0.285 0.000 1.176 176 L HN 0.760 nan 8.230 nan 0.000 0.435 177 Q N 2.294 121.950 119.800 -0.240 0.000 2.317 177 Q HA 0.166 4.505 4.340 -0.002 0.000 0.229 177 Q C 1.249 177.164 176.000 -0.142 0.000 0.984 177 Q CA 0.125 55.840 55.803 -0.147 0.000 0.911 177 Q CB 1.102 29.767 28.738 -0.122 0.000 1.217 177 Q HN 0.799 nan 8.270 nan 0.000 0.501 178 S N 0.799 116.443 115.700 -0.094 0.000 2.380 178 S HA -0.234 4.235 4.470 -0.002 0.000 0.229 178 S C 1.825 176.371 174.600 -0.091 0.000 1.043 178 S CA 2.177 60.330 58.200 -0.078 0.000 1.038 178 S CB -0.412 62.754 63.200 -0.056 0.000 0.872 178 S HN 0.776 nan 8.310 nan 0.000 0.456 179 S N 0.120 115.763 115.700 -0.095 0.000 2.493 179 S HA 0.085 4.553 4.470 -0.002 0.000 0.243 179 S C 1.774 176.289 174.600 -0.141 0.000 0.991 179 S CA 1.477 59.616 58.200 -0.101 0.000 0.957 179 S CB -1.207 61.943 63.200 -0.084 0.000 0.756 179 S HN 1.519 nan 8.310 nan 0.000 0.521 180 G N 0.473 109.164 108.800 -0.180 0.000 2.184 180 G HA2 -0.247 3.711 3.960 -0.002 0.000 0.264 180 G HA3 -0.247 3.711 3.960 -0.002 0.000 0.264 180 G C -0.008 174.724 174.900 -0.280 0.000 0.975 180 G CA 0.500 45.456 45.100 -0.240 0.000 0.642 180 G HN 0.588 nan 8.290 nan 0.000 0.536 181 L N -0.261 120.824 121.223 -0.231 0.000 2.375 181 L HA 0.608 4.946 4.340 -0.002 0.000 0.271 181 L C 0.605 177.251 176.870 -0.373 0.000 1.107 181 L CA -1.201 53.529 54.840 -0.184 0.000 0.806 181 L CB 0.632 42.645 42.059 -0.076 0.000 1.146 181 L HN 0.073 nan 8.230 nan 0.000 0.447 182 Y N 0.143 120.241 120.300 -0.337 0.000 2.335 182 Y HA 0.367 4.916 4.550 -0.001 0.000 0.323 182 Y C 0.400 175.952 175.900 -0.581 0.000 1.224 182 Y CA -0.208 57.578 58.100 -0.522 0.000 1.241 182 Y CB 1.768 39.716 38.460 -0.854 0.000 1.235 182 Y HN 0.467 nan 8.280 nan 0.000 0.492 183 S N 2.843 118.504 115.700 -0.065 0.000 2.536 183 S HA 0.753 5.222 4.470 -0.002 0.000 0.287 183 S C -1.446 173.296 174.600 0.238 0.000 1.101 183 S CA -0.795 57.485 58.200 0.133 0.000 0.950 183 S CB 1.528 64.791 63.200 0.104 0.000 1.056 183 S HN 0.506 nan 8.310 nan 0.000 0.481 184 L N -0.555 120.868 121.223 0.333 0.000 2.303 184 L HA 0.989 5.328 4.340 -0.002 0.000 0.256 184 L C -0.617 176.354 176.870 0.169 0.000 1.034 184 L CA -0.639 54.345 54.840 0.240 0.000 0.832 184 L CB 1.309 43.531 42.059 0.272 0.000 1.403 184 L HN 0.477 nan 8.230 nan 0.000 0.419 185 S N -0.171 115.614 115.700 0.141 0.000 2.538 185 S HA 0.698 5.167 4.470 -0.002 0.000 0.288 185 S C -0.743 173.999 174.600 0.238 0.000 1.108 185 S CA -0.597 57.675 58.200 0.121 0.000 0.971 185 S CB 1.562 64.759 63.200 -0.005 0.000 1.041 185 S HN 0.784 nan 8.310 nan 0.000 0.483 186 S N 1.922 117.789 115.700 0.279 0.000 2.489 186 S HA 0.719 5.188 4.470 -0.002 0.000 0.291 186 S C -0.470 174.425 174.600 0.491 0.000 1.151 186 S CA -0.613 57.853 58.200 0.443 0.000 1.082 186 S CB 0.498 63.989 63.200 0.484 0.000 1.019 186 S HN 0.734 nan 8.310 nan 0.000 0.492 187 V N 2.913 123.066 119.914 0.399 0.000 2.588 187 V HA 0.843 4.962 4.120 -0.002 0.000 0.304 187 V C -0.392 175.657 176.094 -0.075 0.000 1.042 187 V CA -0.813 61.590 62.300 0.171 0.000 0.877 187 V CB 1.309 33.218 31.823 0.144 0.000 0.996 187 V HN 0.577 nan 8.190 nan 0.000 0.425 188 V N 4.552 124.194 119.914 -0.453 0.000 2.435 188 V HA 0.750 4.869 4.120 -0.002 0.000 0.290 188 V C 0.372 176.248 176.094 -0.363 0.000 1.030 188 V CA 0.589 62.559 62.300 -0.550 0.000 0.881 188 V CB 1.959 33.175 31.823 -1.013 0.000 0.983 188 V HN 1.365 nan 8.190 nan 0.000 0.445 189 T N 6.128 120.547 114.554 -0.226 0.000 2.799 189 T HA 0.704 5.053 4.350 -0.002 0.000 0.286 189 T C -0.593 173.998 174.700 -0.182 0.000 0.973 189 T CA 0.047 62.041 62.100 -0.176 0.000 1.035 189 T CB 1.037 69.854 68.868 -0.086 0.000 0.932 189 T HN 1.453 nan 8.240 nan 0.000 0.469 190 V N 1.848 121.649 119.914 -0.188 0.000 3.078 190 V HA 0.826 4.945 4.120 -0.002 0.000 0.311 190 V C -2.945 173.107 176.094 -0.069 0.000 1.138 190 V CA -3.061 59.151 62.300 -0.146 0.000 1.007 190 V CB 1.760 33.412 31.823 -0.284 0.000 1.045 190 V HN 0.718 nan 8.190 nan 0.000 0.432 191 P HA 0.177 nan 4.420 nan 0.000 0.266 191 P C 0.907 178.212 177.300 0.009 0.000 1.215 191 P CA 0.370 63.471 63.100 0.002 0.000 0.763 191 P CB 1.113 32.826 31.700 0.022 0.000 0.806 192 S N 2.788 118.486 115.700 -0.003 0.000 2.380 192 S HA -0.230 4.239 4.470 -0.002 0.000 0.229 192 S C 1.993 176.609 174.600 0.027 0.000 1.043 192 S CA 2.145 60.348 58.200 0.005 0.000 1.038 192 S CB -1.036 62.164 63.200 0.001 0.000 0.872 192 S HN 0.737 nan 8.310 nan 0.000 0.456 193 S N 2.285 118.000 115.700 0.026 0.000 2.419 193 S HA -0.157 4.312 4.470 -0.002 0.000 0.235 193 S C 1.843 176.470 174.600 0.045 0.000 1.019 193 S CA 1.425 59.644 58.200 0.030 0.000 0.982 193 S CB -0.783 62.430 63.200 0.022 0.000 0.789 193 S HN 0.683 nan 8.310 nan 0.000 0.490 194 S N 0.993 116.734 115.700 0.067 0.000 2.515 194 S HA 0.139 4.607 4.470 -0.002 0.000 0.231 194 S C 1.570 176.251 174.600 0.136 0.000 0.987 194 S CA 0.286 58.546 58.200 0.100 0.000 0.936 194 S CB -0.567 62.726 63.200 0.155 0.000 0.766 194 S HN 0.337 nan 8.310 nan 0.000 0.528 195 L N 2.175 123.473 121.223 0.124 0.000 2.191 195 L HA 0.160 4.499 4.340 -0.002 0.000 0.212 195 L C 2.568 179.498 176.870 0.100 0.000 1.103 195 L CA 1.438 56.363 54.840 0.141 0.000 0.769 195 L CB -1.432 40.680 42.059 0.088 0.000 0.908 195 L HN 0.521 nan 8.230 nan 0.000 0.438 196 G N -2.014 106.825 108.800 0.064 0.000 2.430 196 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.216 196 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.216 196 G C 1.545 176.463 174.900 0.030 0.000 1.146 196 G CA 1.119 46.245 45.100 0.043 0.000 0.793 196 G HN 0.462 nan 8.290 nan 0.000 0.537 197 T N -3.150 111.419 114.554 0.024 0.000 3.000 197 T HA 0.243 4.591 4.350 -0.002 0.000 0.248 197 T C 0.984 175.663 174.700 -0.035 0.000 1.034 197 T CA 0.051 62.151 62.100 -0.001 0.000 1.060 197 T CB 0.280 69.148 68.868 0.000 0.000 0.983 197 T HN 0.113 nan 8.240 nan 0.000 0.482 198 Q N 2.834 122.601 119.800 -0.054 0.000 2.278 198 Q HA 0.441 4.780 4.340 -0.002 0.000 0.257 198 Q C -1.003 174.800 176.000 -0.327 0.000 0.928 198 Q CA -0.163 55.513 55.803 -0.212 0.000 0.932 198 Q CB 1.107 29.691 28.738 -0.256 0.000 1.221 198 Q HN 0.331 nan 8.270 nan 0.000 0.434 199 T N 4.458 118.810 114.554 -0.336 0.000 2.794 199 T HA 0.344 4.693 4.350 -0.002 0.000 0.296 199 T C -0.790 173.643 174.700 -0.446 0.000 0.949 199 T CA -0.008 61.943 62.100 -0.249 0.000 1.101 199 T CB 0.088 68.893 68.868 -0.106 0.000 0.905 199 T HN 0.353 nan 8.240 nan 0.000 0.516 200 Y N 2.458 122.831 120.300 0.123 0.000 2.388 200 Y HA 0.521 5.070 4.550 -0.002 0.000 0.328 200 Y C 0.116 176.188 175.900 0.286 0.000 0.963 200 Y CA -1.139 57.094 58.100 0.222 0.000 1.240 200 Y CB 0.633 39.213 38.460 0.201 0.000 1.118 200 Y HN 0.512 nan 8.280 nan 0.000 0.484 201 I N 4.027 124.824 120.570 0.377 0.000 2.378 201 I HA 0.357 4.526 4.170 -0.002 0.000 0.291 201 I C -0.277 175.856 176.117 0.027 0.000 0.992 201 I CA -0.937 60.476 61.300 0.188 0.000 1.154 201 I CB 1.073 39.117 38.000 0.074 0.000 1.315 201 I HN 0.640 nan 8.210 nan 0.000 0.448 202 c N 3.444 121.820 118.600 -0.375 0.000 2.369 202 c HA 0.579 5.148 4.570 -0.002 0.000 0.358 202 c C -0.245 173.551 174.090 -0.489 0.000 1.274 202 c CA -0.774 54.980 56.329 -0.958 0.000 1.935 202 c CB -0.631 41.000 42.510 -1.464 0.000 2.431 202 c HN 0.786 nan 8.230 nan 0.000 0.545 203 N N 2.508 120.953 118.700 -0.425 0.000 2.476 203 N HA 0.548 5.287 4.740 -0.002 0.000 0.257 203 N C -1.009 174.359 175.510 -0.236 0.000 0.970 203 N CA -0.446 52.460 53.050 -0.239 0.000 0.938 203 N CB 1.751 40.154 38.487 -0.139 0.000 1.144 203 N HN 0.637 nan 8.380 nan 0.000 0.500 204 V N 2.304 122.096 119.914 -0.204 0.000 2.398 204 V HA 0.410 4.529 4.120 -0.002 0.000 0.286 204 V C -0.305 175.709 176.094 -0.134 0.000 1.026 204 V CA -0.738 61.451 62.300 -0.186 0.000 0.868 204 V CB 1.233 32.937 31.823 -0.198 0.000 0.982 204 V HN 0.712 nan 8.190 nan 0.000 0.443 205 N N 3.442 122.072 118.700 -0.117 0.000 2.399 205 N HA 0.299 5.038 4.740 -0.002 0.000 0.284 205 N C -1.364 174.119 175.510 -0.046 0.000 1.025 205 N CA -0.400 52.605 53.050 -0.076 0.000 0.885 205 N CB 1.460 39.906 38.487 -0.069 0.000 1.339 205 N HN 0.901 nan 8.380 nan 0.000 0.487 206 H N 3.998 122.976 119.070 -0.154 0.000 2.866 206 H HA 0.205 4.760 4.556 -0.002 0.000 0.287 206 H C 0.331 175.603 175.328 -0.094 0.000 1.106 206 H CA -0.289 55.666 56.048 -0.156 0.000 1.396 206 H CB 0.997 30.645 29.762 -0.191 0.000 1.469 206 H HN 0.560 nan 8.280 nan 0.000 0.500 207 K N 3.154 123.404 120.400 -0.251 0.000 2.044 207 K HA -0.116 4.203 4.320 -0.002 0.000 0.210 207 K C -0.984 175.429 176.600 -0.311 0.000 1.049 207 K CA 1.660 57.809 56.287 -0.230 0.000 0.927 207 K CB -0.657 31.741 32.500 -0.170 0.000 0.713 207 K HN 0.453 nan 8.250 nan 0.000 0.443 208 P HA -0.164 nan 4.420 nan 0.000 0.216 208 P C 0.973 178.137 177.300 -0.227 0.000 1.150 208 P CA 1.583 64.459 63.100 -0.374 0.000 0.843 208 P CB 0.037 31.473 31.700 -0.440 0.000 0.787 209 S N -2.789 112.764 115.700 -0.244 0.000 2.572 209 S HA 0.145 4.614 4.470 -0.002 0.000 0.228 209 S C 0.497 175.096 174.600 -0.003 0.000 0.963 209 S CA -0.334 57.870 58.200 0.008 0.000 0.939 209 S CB -1.395 61.939 63.200 0.223 0.000 0.804 209 S HN 0.076 nan 8.310 nan 0.000 0.480 210 N N 1.018 119.680 118.700 -0.064 0.000 2.696 210 N HA -0.139 4.600 4.740 -0.002 0.000 0.249 210 N C -1.009 174.489 175.510 -0.019 0.000 1.090 210 N CA 1.095 54.118 53.050 -0.045 0.000 0.716 210 N CB -1.581 36.886 38.487 -0.033 0.000 1.020 210 N HN 0.432 nan 8.380 nan 0.000 0.548 211 T N 0.964 115.522 114.554 0.005 0.000 2.743 211 T HA 0.302 4.651 4.350 -0.002 0.000 0.293 211 T C 0.297 174.986 174.700 -0.018 0.000 0.945 211 T CA -0.168 61.939 62.100 0.013 0.000 1.030 211 T CB 1.084 69.987 68.868 0.058 0.000 0.912 211 T HN 0.054 nan 8.240 nan 0.000 0.483 212 K N 2.989 123.367 120.400 -0.036 0.000 2.559 212 K HA 0.551 4.870 4.320 -0.002 0.000 0.249 212 K C -1.149 175.413 176.600 -0.063 0.000 0.958 212 K CA -0.603 55.652 56.287 -0.053 0.000 0.901 212 K CB 1.821 34.293 32.500 -0.047 0.000 1.124 212 K HN 0.306 nan 8.250 nan 0.000 0.437 213 V N 2.212 122.075 119.914 -0.085 0.000 2.581 213 V HA 0.359 4.478 4.120 -0.002 0.000 0.303 213 V C -0.557 175.471 176.094 -0.109 0.000 1.041 213 V CA -0.836 61.406 62.300 -0.096 0.000 0.907 213 V CB 1.963 33.715 31.823 -0.119 0.000 0.994 213 V HN 0.648 nan 8.190 nan 0.000 0.442 214 D N 3.085 123.429 120.400 -0.093 0.000 2.502 214 D HA 0.538 5.177 4.640 -0.002 0.000 0.249 214 D C -0.638 175.612 176.300 -0.084 0.000 1.092 214 D CA -0.558 53.385 54.000 -0.095 0.000 0.839 214 D CB 2.443 43.205 40.800 -0.063 0.000 1.264 214 D HN 0.471 nan 8.370 nan 0.000 0.511 215 K N 1.361 121.702 120.400 -0.099 0.000 2.471 215 K HA 0.282 4.601 4.320 -0.002 0.000 0.252 215 K C -0.943 175.650 176.600 -0.011 0.000 0.938 215 K CA -0.718 55.531 56.287 -0.063 0.000 0.796 215 K CB 1.608 34.054 32.500 -0.091 0.000 1.161 215 K HN 0.081 nan 8.250 nan 0.000 0.425 216 K N 3.588 124.008 120.400 0.033 0.000 2.297 216 K HA 0.294 4.613 4.320 -0.002 0.000 0.286 216 K C -0.981 175.693 176.600 0.124 0.000 1.053 216 K CA -0.652 55.687 56.287 0.086 0.000 0.940 216 K CB 0.832 33.372 32.500 0.067 0.000 1.019 216 K HN 0.442 nan 8.250 nan 0.000 0.475 217 V N 4.600 124.638 119.914 0.207 0.000 2.350 217 V HA 0.252 4.371 4.120 -0.002 0.000 0.276 217 V C -0.299 175.916 176.094 0.201 0.000 1.028 217 V CA -0.546 61.886 62.300 0.219 0.000 0.860 217 V CB 1.030 33.039 31.823 0.310 0.000 0.990 217 V HN 0.814 nan 8.190 nan 0.000 0.453 218 E N 5.343 125.627 120.200 0.141 0.000 2.256 218 E HA 0.526 4.875 4.350 -0.002 0.000 0.267 218 E C -2.663 173.992 176.600 0.091 0.000 0.892 218 E CA -2.065 54.406 56.400 0.118 0.000 0.775 218 E CB 2.355 32.109 29.700 0.090 0.000 1.207 218 E HN 0.468 nan 8.360 nan 0.000 0.420 219 P HA 0.012 nan 4.420 nan 0.000 0.268 219 P C -1.073 176.256 177.300 0.048 0.000 1.204 219 P CA -0.051 63.083 63.100 0.056 0.000 0.768 219 P CB 0.418 32.148 31.700 0.050 0.000 0.842 220 K N 0.000 120.424 120.400 0.039 0.000 2.780 220 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 220 K CA 0.000 56.307 56.287 0.033 0.000 0.838 220 K CB 0.000 32.518 32.500 0.030 0.000 1.064 220 K HN 0.000 nan 8.250 nan 0.000 0.543