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 3d69_1_H DATA FIRST_RESID 1 DATA SEQUENCE GVQLVESGGG VVQPGRSLRL ScAASGFTFS TYAMHWVRQA PGKGLEWVAI DATA SEQUENCE IYDGSKKYYA DSVKGRFTIS RDNSKNTLYL QLRAEDTAVY YcARASIAAL DATA SEQUENCE DYWGRGTMVT VSSASTKGPS VFPLAPSXXX XXXGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPKSCD 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.873 174.900 -0.045 0.000 0.946 1 G CA 0.000 45.087 45.100 -0.023 0.000 0.502 2 V N 1.199 121.060 119.914 -0.087 0.000 2.975 2 V HA 0.262 4.382 4.120 -0.000 0.000 0.300 2 V C 0.090 176.123 176.094 -0.102 0.000 1.186 2 V CA 0.485 62.701 62.300 -0.140 0.000 1.311 2 V CB 0.616 32.133 31.823 -0.511 0.000 0.917 2 V HN 0.425 nan 8.190 nan 0.000 0.512 3 Q N 3.303 123.068 119.800 -0.058 0.000 2.430 3 Q HA 0.559 4.899 4.340 -0.000 0.000 0.253 3 Q C -1.619 174.363 176.000 -0.029 0.000 0.945 3 Q CA -0.542 55.234 55.803 -0.046 0.000 0.964 3 Q CB 2.493 31.192 28.738 -0.064 0.000 1.460 3 Q HN 0.697 nan 8.270 nan 0.000 0.428 4 L N 2.010 123.233 121.223 -0.000 0.000 2.516 4 L HA 0.692 5.032 4.340 -0.000 0.000 0.267 4 L C -0.674 176.214 176.870 0.030 0.000 0.957 4 L CA -1.075 53.767 54.840 0.004 0.000 0.860 4 L CB 2.299 44.388 42.059 0.050 0.000 1.265 4 L HN 0.465 nan 8.230 nan 0.000 0.403 5 V N -0.105 119.811 119.914 0.004 0.000 2.623 5 V HA 0.636 4.756 4.120 -0.000 0.000 0.304 5 V C -0.660 175.462 176.094 0.046 0.000 1.054 5 V CA -0.463 61.859 62.300 0.037 0.000 0.882 5 V CB 1.973 33.806 31.823 0.017 0.000 1.002 5 V HN 0.715 nan 8.190 nan 0.000 0.424 6 E N 2.846 123.108 120.200 0.104 0.000 2.283 6 E HA 0.856 5.206 4.350 -0.000 0.000 0.267 6 E C -0.283 176.387 176.600 0.116 0.000 1.045 6 E CA -0.246 56.245 56.400 0.151 0.000 0.884 6 E CB 1.789 31.645 29.700 0.260 0.000 1.106 6 E HN 0.945 nan 8.360 nan 0.000 0.408 7 S N -0.651 115.121 115.700 0.120 0.000 2.567 7 S HA 0.648 5.118 4.470 -0.000 0.000 0.270 7 S C -0.151 174.493 174.600 0.073 0.000 1.152 7 S CA -0.373 57.876 58.200 0.083 0.000 0.835 7 S CB 1.826 65.062 63.200 0.059 0.000 1.115 7 S HN 0.828 nan 8.310 nan 0.000 0.459 8 G N 0.279 109.108 108.800 0.049 0.000 2.148 8 G HA2 0.055 4.015 3.960 -0.000 0.000 0.157 8 G HA3 0.055 4.015 3.960 -0.000 0.000 0.157 8 G C 0.145 175.052 174.900 0.011 0.000 1.012 8 G CA -0.256 44.857 45.100 0.022 0.000 0.677 8 G HN 1.075 nan 8.290 nan 0.000 0.506 9 G N -0.697 108.127 108.800 0.040 0.000 2.356 9 G HA2 0.864 4.824 3.960 -0.000 0.000 0.322 9 G HA3 0.864 4.824 3.960 -0.000 0.000 0.322 9 G C 0.462 175.397 174.900 0.058 0.000 1.125 9 G CA 0.440 45.574 45.100 0.056 0.000 0.885 9 G HN 1.399 nan 8.290 nan 0.000 0.467 10 G N -0.696 108.145 108.800 0.068 0.000 2.704 10 G HA2 0.503 4.463 3.960 -0.000 0.000 0.118 10 G HA3 0.503 4.463 3.960 -0.000 0.000 0.118 10 G C -1.476 173.486 174.900 0.103 0.000 1.197 10 G CA 0.156 45.304 45.100 0.079 0.000 1.152 10 G HN 1.178 nan 8.290 nan 0.000 0.571 11 V N 0.898 120.874 119.914 0.104 0.000 2.656 11 V HA 0.749 4.869 4.120 -0.000 0.000 0.307 11 V C -0.236 175.898 176.094 0.068 0.000 1.051 11 V CA -0.700 61.674 62.300 0.123 0.000 0.893 11 V CB 1.165 33.103 31.823 0.191 0.000 0.999 11 V HN 1.402 nan 8.190 nan 0.000 0.426 12 V N 1.068 121.012 119.914 0.050 0.000 2.686 12 V HA 0.592 4.712 4.120 -0.000 0.000 0.306 12 V C -0.424 175.669 176.094 -0.000 0.000 1.065 12 V CA -0.778 61.531 62.300 0.015 0.000 0.894 12 V CB 1.579 33.405 31.823 0.006 0.000 1.004 12 V HN 0.892 nan 8.190 nan 0.000 0.424 13 Q N 3.126 122.913 119.800 -0.021 0.000 2.474 13 Q HA 0.270 4.610 4.340 -0.000 0.000 0.256 13 Q C -2.334 173.656 176.000 -0.018 0.000 1.048 13 Q CA -1.267 54.516 55.803 -0.033 0.000 0.922 13 Q CB 0.109 28.822 28.738 -0.041 0.000 1.288 13 Q HN 0.554 nan 8.270 nan 0.000 0.484 14 P HA -0.118 nan 4.420 nan 0.000 0.266 14 P C 0.464 177.761 177.300 -0.005 0.000 1.193 14 P CA 1.169 64.265 63.100 -0.007 0.000 0.770 14 P CB 0.216 31.908 31.700 -0.013 0.000 0.836 15 G N 1.126 109.928 108.800 0.004 0.000 2.225 15 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.272 15 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.272 15 G C 0.831 175.727 174.900 -0.007 0.000 0.996 15 G CA 0.942 46.043 45.100 0.002 0.000 0.710 15 G HN 0.527 nan 8.290 nan 0.000 0.522 16 R N -0.231 120.262 120.500 -0.012 0.000 2.240 16 R HA 0.716 5.056 4.340 -0.000 0.000 0.123 16 R C 0.884 177.166 176.300 -0.029 0.000 0.659 16 R CA 0.680 56.767 56.100 -0.021 0.000 1.732 16 R CB 0.057 30.344 30.300 -0.022 0.000 0.775 16 R HN 0.215 nan 8.270 nan 0.000 0.653 17 S N -1.473 114.202 115.700 -0.041 0.000 2.595 17 S HA 0.781 5.251 4.470 -0.000 0.000 0.281 17 S C -2.009 172.544 174.600 -0.079 0.000 1.117 17 S CA -0.563 57.599 58.200 -0.063 0.000 0.873 17 S CB 1.275 64.439 63.200 -0.059 0.000 1.108 17 S HN 0.290 nan 8.310 nan 0.000 0.477 18 L N 2.652 123.804 121.223 -0.118 0.000 3.077 18 L HA 0.487 4.827 4.340 -0.000 0.000 0.254 18 L C -2.087 174.663 176.870 -0.200 0.000 0.959 18 L CA -0.242 54.519 54.840 -0.133 0.000 1.030 18 L CB 1.451 43.438 42.059 -0.120 0.000 1.679 18 L HN 0.810 nan 8.230 nan 0.000 0.468 19 R N 4.067 124.470 120.500 -0.162 0.000 2.575 19 R HA 0.877 5.217 4.340 -0.000 0.000 0.293 19 R C -1.620 174.617 176.300 -0.106 0.000 0.983 19 R CA -0.809 55.185 56.100 -0.177 0.000 0.887 19 R CB 1.276 31.497 30.300 -0.132 0.000 1.184 19 R HN 0.472 nan 8.270 nan 0.000 0.445 20 L N 1.520 122.648 121.223 -0.158 0.000 2.375 20 L HA 0.699 5.039 4.340 -0.000 0.000 0.268 20 L C -0.203 176.765 176.870 0.163 0.000 1.058 20 L CA -1.002 53.806 54.840 -0.052 0.000 0.803 20 L CB 1.833 43.758 42.059 -0.224 0.000 1.212 20 L HN 0.937 nan 8.230 nan 0.000 0.451 21 S N -0.320 115.495 115.700 0.191 0.000 2.571 21 S HA 0.426 4.896 4.470 -0.000 0.000 0.284 21 S C -1.003 173.644 174.600 0.078 0.000 1.128 21 S CA -0.800 57.481 58.200 0.134 0.000 0.970 21 S CB 1.484 64.771 63.200 0.145 0.000 1.039 21 S HN 0.677 nan 8.310 nan 0.000 0.485 22 c N 3.379 121.968 118.600 -0.017 0.000 2.298 22 c HA 0.845 5.415 4.570 -0.000 0.000 0.323 22 c C 0.488 174.434 174.090 -0.240 0.000 1.284 22 c CA -0.130 56.151 56.329 -0.080 0.000 1.577 22 c CB -0.699 41.721 42.510 -0.150 0.000 2.249 22 c HN 1.115 nan 8.230 nan 0.000 0.497 23 A N 4.932 127.626 122.820 -0.209 0.000 2.274 23 A HA 0.801 5.121 4.320 -0.000 0.000 0.309 23 A C 0.162 177.545 177.584 -0.336 0.000 1.226 23 A CA -0.015 51.843 52.037 -0.299 0.000 0.853 23 A CB 0.673 19.555 19.000 -0.196 0.000 1.146 23 A HN 1.536 nan 8.150 nan 0.000 0.518 24 A N 1.780 124.261 122.820 -0.564 0.000 2.281 24 A HA 0.924 5.244 4.320 -0.000 0.000 0.329 24 A C 0.268 177.522 177.584 -0.551 0.000 1.122 24 A CA 0.115 51.819 52.037 -0.555 0.000 0.850 24 A CB 1.015 19.505 19.000 -0.850 0.000 1.207 24 A HN 2.265 nan 8.150 nan 0.000 0.495 25 S N -1.334 114.043 115.700 -0.537 0.000 2.595 25 S HA 0.548 5.018 4.470 -0.000 0.000 0.270 25 S C 0.301 174.708 174.600 -0.322 0.000 1.145 25 S CA 0.608 58.564 58.200 -0.405 0.000 0.825 25 S CB 0.666 63.738 63.200 -0.213 0.000 1.107 25 S HN 2.759 nan 8.310 nan 0.000 0.461 26 G N 0.798 109.485 108.800 -0.189 0.000 2.148 26 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.254 26 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.254 26 G C -0.081 174.912 174.900 0.154 0.000 0.981 26 G CA 1.040 46.133 45.100 -0.012 0.000 0.670 26 G HN 1.993 nan 8.290 nan 0.000 0.528 27 F N -3.565 116.385 119.950 -0.000 0.000 2.817 27 F HA 0.643 5.170 4.527 -0.000 0.000 0.317 27 F C 0.257 176.157 175.800 0.166 0.000 1.168 27 F CA -0.785 57.260 58.000 0.075 0.000 0.911 27 F CB 0.300 39.312 39.000 0.021 0.000 1.337 27 F HN 0.288 nan 8.300 nan 0.000 0.464 28 T N -0.127 114.737 114.554 0.516 0.000 4.313 28 T HA 0.095 4.445 4.350 -0.000 0.000 0.272 28 T C 0.753 175.786 174.700 0.555 0.000 1.298 28 T CA -0.195 62.127 62.100 0.369 0.000 1.124 28 T CB -1.014 68.009 68.868 0.259 0.000 1.352 28 T HN 0.615 nan 8.240 nan 0.000 1.013 29 F N 2.881 122.957 119.950 0.210 0.000 2.184 29 F HA -0.190 4.337 4.527 -0.000 0.000 0.301 29 F C 2.001 177.967 175.800 0.277 0.000 1.076 29 F CA 1.266 59.411 58.000 0.243 0.000 1.295 29 F CB -0.671 38.187 39.000 -0.237 0.000 1.026 29 F HN 0.452 nan 8.300 nan 0.000 0.494 30 S N -0.825 114.896 115.700 0.035 0.000 2.465 30 S HA -0.184 4.286 4.470 -0.000 0.000 0.241 30 S C 1.907 176.537 174.600 0.050 0.000 1.000 30 S CA 1.513 59.680 58.200 -0.056 0.000 0.964 30 S CB -0.846 62.385 63.200 0.052 0.000 0.763 30 S HN 0.727 nan 8.310 nan 0.000 0.512 31 T N -2.453 112.172 114.554 0.117 0.000 2.971 31 T HA 0.268 4.618 4.350 -0.000 0.000 0.252 31 T C 0.161 174.834 174.700 -0.045 0.000 1.022 31 T CA -0.416 61.725 62.100 0.069 0.000 0.980 31 T CB -0.194 68.613 68.868 -0.102 0.000 1.044 31 T HN 0.197 nan 8.240 nan 0.000 0.501 32 Y N 2.023 122.346 120.300 0.038 0.000 2.301 32 Y HA 0.677 5.227 4.550 -0.000 0.000 0.325 32 Y C 1.007 176.901 175.900 -0.009 0.000 1.203 32 Y CA -0.831 57.276 58.100 0.011 0.000 1.255 32 Y CB 0.918 39.402 38.460 0.040 0.000 1.232 32 Y HN 0.312 nan 8.280 nan 0.000 0.501 33 A N 3.742 126.652 122.820 0.151 0.000 2.280 33 A HA 0.714 5.034 4.320 -0.000 0.000 0.268 33 A C -0.428 177.185 177.584 0.048 0.000 1.111 33 A CA -0.442 51.631 52.037 0.060 0.000 0.814 33 A CB 0.394 19.401 19.000 0.011 0.000 1.093 33 A HN 0.663 nan 8.150 nan 0.000 0.498 34 M N 0.405 119.976 119.600 -0.048 0.000 2.550 34 M HA 0.435 4.915 4.480 -0.000 0.000 0.292 34 M C -0.824 175.349 176.300 -0.211 0.000 1.221 34 M CA -0.299 54.957 55.300 -0.074 0.000 0.873 34 M CB 1.746 34.322 32.600 -0.041 0.000 1.727 34 M HN 0.808 nan 8.290 nan 0.000 0.459 35 H N -0.682 118.279 119.070 -0.182 0.000 2.797 35 H HA 0.530 5.086 4.556 -0.000 0.000 0.362 35 H C -1.505 173.644 175.328 -0.300 0.000 1.183 35 H CA -0.166 55.818 56.048 -0.106 0.000 1.197 35 H CB 2.167 31.887 29.762 -0.068 0.000 1.835 35 H HN 0.704 nan 8.280 nan 0.000 0.567 36 W N 1.002 122.402 121.300 0.167 0.000 2.830 36 W HA 0.436 5.096 4.660 -0.000 0.000 0.335 36 W C -1.272 175.308 176.519 0.102 0.000 1.043 36 W CA -0.550 56.854 57.345 0.097 0.000 1.239 36 W CB 1.748 31.241 29.460 0.054 0.000 1.378 36 W HN 0.122 nan 8.180 nan 0.000 0.456 37 V N 4.815 125.049 119.914 0.533 0.000 2.525 37 V HA 0.488 4.608 4.120 -0.000 0.000 0.299 37 V C -0.091 176.323 176.094 0.532 0.000 1.034 37 V CA -1.084 61.504 62.300 0.481 0.000 0.863 37 V CB 1.474 33.603 31.823 0.510 0.000 0.999 37 V HN 0.594 nan 8.190 nan 0.000 0.423 38 R N 3.512 124.218 120.500 0.343 0.000 2.674 38 R HA 0.820 5.160 4.340 -0.000 0.000 0.266 38 R C -0.633 175.752 176.300 0.141 0.000 1.016 38 R CA -0.881 55.280 56.100 0.101 0.000 1.062 38 R CB 1.714 31.890 30.300 -0.207 0.000 1.142 38 R HN 0.610 nan 8.270 nan 0.000 0.517 39 Q N 0.991 120.807 119.800 0.027 0.000 2.374 39 Q HA 0.367 4.707 4.340 -0.000 0.000 0.250 39 Q C -1.272 174.732 176.000 0.007 0.000 0.918 39 Q CA -0.474 55.384 55.803 0.092 0.000 0.778 39 Q CB 2.042 30.922 28.738 0.236 0.000 1.328 39 Q HN 0.873 nan 8.270 nan 0.000 0.445 40 A N 4.288 127.114 122.820 0.009 0.000 2.409 40 A HA 0.388 4.708 4.320 -0.000 0.000 0.246 40 A C -2.218 175.383 177.584 0.028 0.000 1.099 40 A CA -0.781 51.259 52.037 0.004 0.000 0.789 40 A CB -0.338 18.672 19.000 0.017 0.000 1.053 40 A HN 0.558 nan 8.150 nan 0.000 0.503 41 P HA 0.185 nan 4.420 nan 0.000 0.257 41 P C 1.114 178.446 177.300 0.053 0.000 1.189 41 P CA 1.978 65.109 63.100 0.052 0.000 0.780 41 P CB 0.236 31.976 31.700 0.065 0.000 0.772 42 G N 3.280 112.114 108.800 0.057 0.000 2.746 42 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.236 42 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.236 42 G C 0.550 175.481 174.900 0.051 0.000 1.172 42 G CA 0.133 45.266 45.100 0.055 0.000 0.736 42 G HN 0.478 nan 8.290 nan 0.000 0.519 43 K N 2.091 122.520 120.400 0.049 0.000 2.457 43 K HA 0.299 4.619 4.320 -0.000 0.000 0.269 43 K C 1.431 178.065 176.600 0.057 0.000 0.969 43 K CA 0.598 56.914 56.287 0.048 0.000 0.921 43 K CB -0.359 32.168 32.500 0.044 0.000 0.940 43 K HN 0.533 nan 8.250 nan 0.000 0.517 44 G N 0.880 109.713 108.800 0.056 0.000 2.684 44 G HA2 0.217 4.177 3.960 -0.000 0.000 0.255 44 G HA3 0.217 4.177 3.960 -0.000 0.000 0.255 44 G C 0.168 175.123 174.900 0.092 0.000 1.219 44 G CA -0.667 44.470 45.100 0.062 0.000 0.901 44 G HN 0.423 nan 8.290 nan 0.000 0.548 45 L N -0.505 120.782 121.223 0.105 0.000 2.472 45 L HA 0.379 4.719 4.340 -0.000 0.000 0.260 45 L C 0.612 177.594 176.870 0.187 0.000 1.209 45 L CA 0.113 55.056 54.840 0.172 0.000 0.817 45 L CB 0.655 42.825 42.059 0.186 0.000 1.106 45 L HN 0.553 nan 8.230 nan 0.000 0.479 46 E N 0.571 120.913 120.200 0.236 0.000 2.290 46 E HA 0.135 4.485 4.350 -0.000 0.000 0.274 46 E C -1.827 174.967 176.600 0.323 0.000 0.889 46 E CA -0.747 55.795 56.400 0.237 0.000 0.760 46 E CB 1.577 31.372 29.700 0.158 0.000 1.206 46 E HN 0.461 nan 8.360 nan 0.000 0.419 47 W N 5.376 126.786 121.300 0.183 0.000 2.218 47 W HA 0.295 4.955 4.660 -0.000 0.000 0.326 47 W C -0.386 176.264 176.519 0.218 0.000 1.276 47 W CA -0.085 57.389 57.345 0.214 0.000 1.210 47 W CB 1.059 30.631 29.460 0.185 0.000 1.143 47 W HN 0.364 nan 8.180 nan 0.000 0.563 48 V N 3.885 123.347 119.914 -0.753 0.000 2.868 48 V HA 0.539 4.659 4.120 -0.000 0.000 0.227 48 V C 0.724 175.969 176.094 -1.414 0.000 1.136 48 V CA 0.950 62.833 62.300 -0.695 0.000 1.206 48 V CB -0.670 31.091 31.823 -0.103 0.000 0.997 48 V HN 0.736 nan 8.190 nan 0.000 0.505 49 A N -0.861 121.269 122.820 -1.149 0.000 2.534 49 A HA 0.868 5.188 4.320 -0.000 0.000 0.300 49 A C -1.707 175.879 177.584 0.004 0.000 1.223 49 A CA -0.350 51.244 52.037 -0.739 0.000 0.666 49 A CB 1.932 20.564 19.000 -0.613 0.000 1.316 49 A HN 0.338 nan 8.150 nan 0.000 0.468 50 I N -0.133 120.461 120.570 0.040 0.000 2.753 50 I HA 0.544 4.714 4.170 -0.000 0.000 0.291 50 I C -1.492 174.534 176.117 -0.152 0.000 1.425 50 I CA -0.516 60.744 61.300 -0.067 0.000 1.039 50 I CB 1.451 39.372 38.000 -0.133 0.000 1.349 50 I HN 0.940 nan 8.210 nan 0.000 0.430 51 I N 5.372 125.849 120.570 -0.156 0.000 4.039 51 I HA 0.403 4.573 4.170 -0.000 0.000 0.245 51 I C -0.050 176.000 176.117 -0.112 0.000 1.135 51 I CA -0.447 60.779 61.300 -0.124 0.000 1.354 51 I CB 1.401 39.372 38.000 -0.048 0.000 1.382 51 I HN 0.744 nan 8.210 nan 0.000 0.455 52 Y N 0.653 120.881 120.300 -0.120 0.000 2.301 52 Y HA 0.131 4.681 4.550 -0.000 0.000 0.295 52 Y C 1.678 177.493 175.900 -0.142 0.000 1.126 52 Y CA 1.053 59.064 58.100 -0.149 0.000 1.154 52 Y CB -1.506 36.873 38.460 -0.136 0.000 1.075 52 Y HN 0.567 nan 8.280 nan 0.000 0.534 53 D N -0.213 119.437 120.400 -1.251 0.000 2.363 53 D HA 0.117 4.757 4.640 -0.000 0.000 0.220 53 D C 1.817 177.874 176.300 -0.405 0.000 0.994 53 D CA 0.912 54.345 54.000 -0.945 0.000 0.890 53 D CB -0.340 39.818 40.800 -1.070 0.000 0.906 53 D HN 0.654 nan 8.370 nan 0.000 0.530 54 G N -0.895 107.737 108.800 -0.280 0.000 2.136 54 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.242 54 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.242 54 G C 1.060 175.903 174.900 -0.095 0.000 0.989 54 G CA 0.510 45.529 45.100 -0.135 0.000 0.682 54 G HN 0.362 nan 8.290 nan 0.000 0.522 55 S N 0.135 115.766 115.700 -0.116 0.000 2.310 55 S HA 0.206 4.676 4.470 -0.000 0.000 0.201 55 S C 1.350 175.929 174.600 -0.036 0.000 1.032 55 S CA 1.354 59.515 58.200 -0.064 0.000 0.993 55 S CB -0.073 63.090 63.200 -0.061 0.000 0.970 55 S HN 0.933 nan 8.310 nan 0.000 0.446 56 K N 2.280 122.648 120.400 -0.053 0.000 2.154 56 K HA 0.458 4.778 4.320 -0.000 0.000 0.264 56 K C -0.681 175.822 176.600 -0.162 0.000 1.008 56 K CA -0.584 55.660 56.287 -0.072 0.000 0.937 56 K CB 0.613 33.061 32.500 -0.086 0.000 1.002 56 K HN 0.311 nan 8.250 nan 0.000 0.469 57 K N 0.617 120.925 120.400 -0.154 0.000 2.568 57 K HA 0.317 4.637 4.320 -0.000 0.000 0.273 57 K C -1.670 174.920 176.600 -0.016 0.000 0.951 57 K CA -1.048 55.124 56.287 -0.192 0.000 0.854 57 K CB 1.007 33.472 32.500 -0.057 0.000 1.424 57 K HN 0.445 nan 8.250 nan 0.000 0.427 58 Y N 0.533 120.857 120.300 0.040 0.000 2.446 58 Y HA 0.493 5.043 4.550 0.000 0.000 0.345 58 Y C -0.752 175.172 175.900 0.040 0.000 0.984 58 Y CA -1.230 56.969 58.100 0.164 0.000 1.058 58 Y CB 1.405 40.015 38.460 0.251 0.000 1.220 58 Y HN 0.523 nan 8.280 nan 0.000 0.455 59 Y N 0.056 120.568 120.300 0.354 0.000 2.650 59 Y HA 0.790 5.340 4.550 0.000 0.000 0.331 59 Y C 0.170 176.166 175.900 0.159 0.000 1.082 59 Y CA -1.592 56.590 58.100 0.137 0.000 1.171 59 Y CB 1.223 39.725 38.460 0.071 0.000 1.326 59 Y HN 0.660 nan 8.280 nan 0.000 0.513 60 A N 0.063 122.981 122.820 0.163 0.000 2.279 60 A HA 0.277 4.597 4.320 -0.000 0.000 0.303 60 A C 0.133 177.792 177.584 0.125 0.000 1.108 60 A CA -0.353 51.797 52.037 0.189 0.000 0.830 60 A CB 0.108 19.151 19.000 0.072 0.000 1.106 60 A HN 0.832 nan 8.150 nan 0.000 0.493 61 D N 0.389 120.857 120.400 0.114 0.000 2.355 61 D HA 0.077 4.717 4.640 -0.000 0.000 0.253 61 D C 0.968 177.277 176.300 0.015 0.000 1.187 61 D CA 1.189 55.224 54.000 0.059 0.000 0.900 61 D CB 0.001 40.835 40.800 0.058 0.000 0.915 61 D HN 0.327 nan 8.370 nan 0.000 0.516 62 S N -1.439 114.254 115.700 -0.011 0.000 2.527 62 S HA 0.021 4.491 4.470 -0.000 0.000 0.227 62 S C 1.686 176.185 174.600 -0.169 0.000 1.059 62 S CA 0.372 58.530 58.200 -0.071 0.000 0.919 62 S CB 0.897 64.059 63.200 -0.063 0.000 0.805 62 S HN 0.334 nan 8.310 nan 0.000 0.500 63 V N -1.500 118.290 119.914 -0.207 0.000 3.548 63 V HA 0.384 4.504 4.120 -0.000 0.000 0.279 63 V C -0.066 175.923 176.094 -0.175 0.000 1.446 63 V CA -0.428 61.664 62.300 -0.347 0.000 1.023 63 V CB -0.635 30.737 31.823 -0.752 0.000 0.820 63 V HN 0.085 nan 8.190 nan 0.000 0.438 64 K N 2.491 122.831 120.400 -0.099 0.000 2.364 64 K HA 0.254 4.574 4.320 -0.000 0.000 0.265 64 K C 1.289 177.806 176.600 -0.138 0.000 1.189 64 K CA 1.297 57.505 56.287 -0.132 0.000 1.224 64 K CB -0.503 31.971 32.500 -0.043 0.000 0.813 64 K HN 0.822 nan 8.250 nan 0.000 0.490 65 G N 3.035 111.717 108.800 -0.196 0.000 2.659 65 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.202 65 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.202 65 G C 1.006 175.875 174.900 -0.051 0.000 1.186 65 G CA -0.041 44.991 45.100 -0.115 0.000 0.783 65 G HN 0.562 nan 8.290 nan 0.000 0.521 66 R N -0.387 120.120 120.500 0.011 0.000 2.093 66 R HA 0.282 4.622 4.340 -0.000 0.000 0.224 66 R C 0.620 177.091 176.300 0.285 0.000 1.101 66 R CA 0.756 56.936 56.100 0.133 0.000 0.979 66 R CB -0.079 30.327 30.300 0.176 0.000 0.877 66 R HN 0.290 nan 8.270 nan 0.000 0.441 67 F N 0.319 120.206 119.950 -0.104 0.000 2.377 67 F HA 0.315 4.842 4.527 0.000 0.000 0.328 67 F C 0.317 176.084 175.800 -0.055 0.000 1.094 67 F CA -0.681 57.283 58.000 -0.059 0.000 1.093 67 F CB 1.753 40.772 39.000 0.033 0.000 1.214 67 F HN -0.296 nan 8.300 nan 0.000 0.518 68 T N 3.654 118.298 114.554 0.150 0.000 3.143 68 T HA 0.398 4.748 4.350 -0.000 0.000 0.312 68 T C -0.985 173.851 174.700 0.227 0.000 0.986 68 T CA -0.378 61.832 62.100 0.183 0.000 1.024 68 T CB 1.102 69.997 68.868 0.045 0.000 1.030 68 T HN 0.515 nan 8.240 nan 0.000 0.448 69 I N 4.010 124.805 120.570 0.376 0.000 2.339 69 I HA 0.690 4.860 4.170 -0.000 0.000 0.290 69 I C 0.094 176.352 176.117 0.235 0.000 0.994 69 I CA -0.011 61.450 61.300 0.268 0.000 1.191 69 I CB 0.676 38.801 38.000 0.208 0.000 1.343 69 I HN 0.766 nan 8.210 nan 0.000 0.458 70 S N 7.267 123.127 115.700 0.266 0.000 2.851 70 S HA 0.827 5.297 4.470 -0.000 0.000 0.317 70 S C -0.927 173.855 174.600 0.302 0.000 1.144 70 S CA -0.983 57.365 58.200 0.246 0.000 0.862 70 S CB 2.040 65.373 63.200 0.222 0.000 1.259 70 S HN 0.820 nan 8.310 nan 0.000 0.564 71 R N -0.400 120.274 120.500 0.291 0.000 2.633 71 R HA 0.414 4.754 4.340 -0.000 0.000 0.256 71 R C -2.430 174.025 176.300 0.258 0.000 1.131 71 R CA -0.528 55.735 56.100 0.272 0.000 0.994 71 R CB 0.533 30.940 30.300 0.179 0.000 1.261 71 R HN 0.578 nan 8.270 nan 0.000 0.446 72 D N 2.050 122.635 120.400 0.308 0.000 2.973 72 D HA 0.172 4.812 4.640 -0.000 0.000 0.263 72 D C 0.407 176.832 176.300 0.209 0.000 1.266 72 D CA -0.368 53.783 54.000 0.252 0.000 0.975 72 D CB 0.314 41.311 40.800 0.329 0.000 1.032 72 D HN 0.501 nan 8.370 nan 0.000 0.510 73 N N 0.464 119.270 118.700 0.177 0.000 2.182 73 N HA -0.329 4.411 4.740 -0.000 0.000 0.200 73 N C 1.701 177.306 175.510 0.159 0.000 0.989 73 N CA 1.894 55.041 53.050 0.162 0.000 0.907 73 N CB -0.378 38.116 38.487 0.011 0.000 1.048 73 N HN 0.483 nan 8.380 nan 0.000 0.494 74 S N 0.790 116.553 115.700 0.105 0.000 2.365 74 S HA -0.119 4.351 4.470 -0.000 0.000 0.225 74 S C 1.361 176.007 174.600 0.076 0.000 1.039 74 S CA 1.099 59.345 58.200 0.077 0.000 1.033 74 S CB -0.286 62.950 63.200 0.060 0.000 0.887 74 S HN 0.355 nan 8.310 nan 0.000 0.447 75 K N 1.571 122.023 120.400 0.087 0.000 2.596 75 K HA 0.261 4.581 4.320 -0.000 0.000 0.211 75 K C -0.165 176.426 176.600 -0.016 0.000 1.046 75 K CA -0.188 56.125 56.287 0.043 0.000 1.202 75 K CB -0.378 32.159 32.500 0.062 0.000 0.925 75 K HN 0.301 nan 8.250 nan 0.000 0.486 76 N N 1.865 120.594 118.700 0.047 0.000 2.666 76 N HA -0.173 4.567 4.740 -0.000 0.000 0.249 76 N C -0.715 174.437 175.510 -0.597 0.000 1.063 76 N CA 1.114 54.090 53.050 -0.123 0.000 0.750 76 N CB -0.618 37.731 38.487 -0.230 0.000 0.992 76 N HN 0.245 nan 8.380 nan 0.000 0.542 77 T N 0.522 114.907 114.554 -0.281 0.000 2.918 77 T HA 0.617 4.967 4.350 -0.000 0.000 0.286 77 T C -0.115 174.367 174.700 -0.364 0.000 1.026 77 T CA -0.627 61.218 62.100 -0.425 0.000 1.031 77 T CB 2.436 71.086 68.868 -0.363 0.000 1.046 77 T HN 0.156 nan 8.240 nan 0.000 0.479 78 L N 2.143 123.084 121.223 -0.469 0.000 2.354 78 L HA 0.745 5.085 4.340 -0.000 0.000 0.269 78 L C -1.885 174.751 176.870 -0.390 0.000 1.005 78 L CA -0.732 53.969 54.840 -0.232 0.000 0.819 78 L CB 1.148 43.180 42.059 -0.045 0.000 1.311 78 L HN 0.617 nan 8.230 nan 0.000 0.423 79 Y N 3.993 124.456 120.300 0.272 0.000 2.693 79 Y HA 0.845 5.395 4.550 -0.000 0.000 0.331 79 Y C -0.957 175.144 175.900 0.335 0.000 1.092 79 Y CA -1.038 57.218 58.100 0.261 0.000 1.131 79 Y CB 1.821 40.354 38.460 0.121 0.000 1.318 79 Y HN 0.597 nan 8.280 nan 0.000 0.510 80 L N 1.905 123.276 121.223 0.246 0.000 2.795 80 L HA 0.407 4.747 4.340 -0.000 0.000 0.260 80 L C -1.674 175.027 176.870 -0.282 0.000 0.935 80 L CA -0.402 54.350 54.840 -0.147 0.000 0.985 80 L CB 1.672 43.243 42.059 -0.813 0.000 1.433 80 L HN 0.677 nan 8.230 nan 0.000 0.447 81 Q N 3.918 123.572 119.800 -0.243 0.000 2.282 81 Q HA 0.900 5.240 4.340 -0.000 0.000 0.260 81 Q C -1.940 173.798 176.000 -0.438 0.000 0.964 81 Q CA -0.227 55.411 55.803 -0.275 0.000 0.880 81 Q CB 1.713 30.366 28.738 -0.141 0.000 1.286 81 Q HN 0.623 nan 8.270 nan 0.000 0.445 82 L N 2.965 124.225 121.223 0.060 0.000 2.710 82 L HA 0.428 4.768 4.340 -0.000 0.000 0.262 82 L C -1.052 175.859 176.870 0.068 0.000 0.940 82 L CA -0.252 54.645 54.840 0.095 0.000 0.944 82 L CB 1.976 44.081 42.059 0.078 0.000 1.348 82 L HN 0.608 nan 8.230 nan 0.000 0.425 83 R N 1.558 122.101 120.500 0.073 0.000 2.254 83 R HA 0.604 4.944 4.340 -0.000 0.000 0.318 83 R C 1.295 177.624 176.300 0.049 0.000 1.031 83 R CA 0.062 56.187 56.100 0.042 0.000 0.905 83 R CB 1.484 31.800 30.300 0.026 0.000 1.050 83 R HN 0.830 nan 8.270 nan 0.000 0.456 84 A N 3.640 126.479 122.820 0.032 0.000 2.038 84 A HA -0.331 3.989 4.320 -0.000 0.000 0.224 84 A C 1.613 179.219 177.584 0.036 0.000 1.190 84 A CA 2.083 54.137 52.037 0.030 0.000 0.668 84 A CB -0.414 18.589 19.000 0.005 0.000 0.820 84 A HN 0.906 nan 8.150 nan 0.000 0.474 85 E N -0.014 120.204 120.200 0.029 0.000 2.219 85 E HA -0.209 4.141 4.350 -0.000 0.000 0.198 85 E C 1.329 177.956 176.600 0.045 0.000 0.998 85 E CA 1.304 57.720 56.400 0.026 0.000 0.818 85 E CB -0.219 29.490 29.700 0.015 0.000 0.741 85 E HN 0.648 nan 8.360 nan 0.000 0.477 86 D N 0.403 120.852 120.400 0.081 0.000 2.183 86 D HA -0.061 4.579 4.640 -0.000 0.000 0.203 86 D C 0.285 176.666 176.300 0.135 0.000 0.969 86 D CA 0.686 54.777 54.000 0.152 0.000 0.842 86 D CB -0.475 40.480 40.800 0.258 0.000 0.957 86 D HN 0.060 nan 8.370 nan 0.000 0.484 87 T N 1.656 116.271 114.554 0.100 0.000 2.656 87 T HA 0.289 4.639 4.350 -0.000 0.000 0.258 87 T C 0.353 175.066 174.700 0.022 0.000 1.020 87 T CA 0.608 62.757 62.100 0.083 0.000 1.191 87 T CB 0.173 69.079 68.868 0.063 0.000 1.004 87 T HN 0.298 nan 8.240 nan 0.000 0.498 88 A N 3.234 126.034 122.820 -0.034 0.000 2.343 88 A HA 0.564 4.884 4.320 -0.000 0.000 0.296 88 A C -1.108 176.307 177.584 -0.282 0.000 1.020 88 A CA -0.896 51.048 52.037 -0.155 0.000 0.579 88 A CB 0.566 19.436 19.000 -0.217 0.000 1.441 88 A HN 0.585 nan 8.150 nan 0.000 0.552 89 V N 0.352 120.082 119.914 -0.306 0.000 2.481 89 V HA 0.458 4.578 4.120 -0.000 0.000 0.286 89 V C -1.089 174.723 176.094 -0.469 0.000 1.042 89 V CA -0.005 62.103 62.300 -0.319 0.000 0.928 89 V CB 1.012 32.649 31.823 -0.310 0.000 0.986 89 V HN 0.660 nan 8.190 nan 0.000 0.462 90 Y N 3.844 124.116 120.300 -0.047 0.000 2.593 90 Y HA 0.459 5.009 4.550 -0.000 0.000 0.331 90 Y C -0.292 175.781 175.900 0.289 0.000 0.986 90 Y CA -0.480 57.686 58.100 0.109 0.000 1.262 90 Y CB 0.595 39.049 38.460 -0.010 0.000 1.098 90 Y HN 0.518 nan 8.280 nan 0.000 0.506 91 Y N 1.570 122.192 120.300 0.537 0.000 2.319 91 Y HA 0.243 4.793 4.550 -0.000 0.000 0.328 91 Y C 0.413 176.561 175.900 0.413 0.000 1.133 91 Y CA -0.903 57.495 58.100 0.497 0.000 1.265 91 Y CB 0.866 39.678 38.460 0.587 0.000 1.218 91 Y HN 0.524 nan 8.280 nan 0.000 0.508 92 c N 4.534 123.319 118.600 0.307 0.000 2.273 92 c HA 0.908 5.478 4.570 -0.000 0.000 0.328 92 c C -0.134 173.783 174.090 -0.288 0.000 1.275 92 c CA -0.455 55.678 56.329 -0.327 0.000 1.704 92 c CB -1.689 40.601 42.510 -0.368 0.000 2.326 92 c HN 0.862 nan 8.230 nan 0.000 0.517 93 A N 6.436 128.964 122.820 -0.487 0.000 2.414 93 A HA 0.789 5.109 4.320 -0.000 0.000 0.306 93 A C -0.629 176.779 177.584 -0.294 0.000 1.054 93 A CA -0.661 51.037 52.037 -0.565 0.000 0.724 93 A CB 0.948 19.151 19.000 -1.328 0.000 1.267 93 A HN 0.957 nan 8.150 nan 0.000 0.418 94 R N 1.598 121.977 120.500 -0.201 0.000 2.349 94 R HA 0.626 4.966 4.340 -0.000 0.000 0.299 94 R C -0.256 176.017 176.300 -0.046 0.000 1.027 94 R CA -0.149 55.895 56.100 -0.092 0.000 0.958 94 R CB 1.139 31.321 30.300 -0.197 0.000 1.047 94 R HN 0.882 nan 8.270 nan 0.000 0.468 95 A N 3.173 126.045 122.820 0.086 0.000 2.290 95 A HA 0.230 4.550 4.320 -0.000 0.000 0.310 95 A C -0.002 177.678 177.584 0.159 0.000 1.202 95 A CA -0.386 51.736 52.037 0.142 0.000 0.837 95 A CB 1.200 20.342 19.000 0.236 0.000 1.139 95 A HN 0.835 nan 8.150 nan 0.000 0.509 96 S N 1.927 117.686 115.700 0.098 0.000 2.558 96 S HA -0.054 4.416 4.470 -0.000 0.000 0.297 96 S C 1.320 176.020 174.600 0.167 0.000 1.283 96 S CA -0.277 58.002 58.200 0.132 0.000 1.044 96 S CB -0.029 63.200 63.200 0.048 0.000 0.789 96 S HN 0.617 nan 8.310 nan 0.000 0.500 97 I N 4.329 125.013 120.570 0.190 0.000 2.233 97 I HA -0.050 4.120 4.170 -0.000 0.000 0.243 97 I C 2.456 178.515 176.117 -0.098 0.000 1.093 97 I CA 2.006 63.232 61.300 -0.123 0.000 1.380 97 I CB -1.708 36.081 38.000 -0.352 0.000 1.067 97 I HN 0.873 nan 8.210 nan 0.000 0.413 98 A N -0.334 122.462 122.820 -0.040 0.000 2.014 98 A HA 0.226 4.546 4.320 -0.000 0.000 0.218 98 A C 1.868 179.435 177.584 -0.029 0.000 1.163 98 A CA 1.765 53.776 52.037 -0.043 0.000 0.652 98 A CB -0.272 18.714 19.000 -0.024 0.000 0.808 98 A HN 0.499 nan 8.150 nan 0.000 0.449 99 A N -1.635 121.182 122.820 -0.006 0.000 1.877 99 A HA 0.594 4.914 4.320 -0.000 0.000 0.177 99 A C -0.439 177.161 177.584 0.027 0.000 1.684 99 A CA -0.143 51.895 52.037 0.002 0.000 1.774 99 A CB 0.151 19.150 19.000 -0.002 0.000 1.732 99 A HN 0.217 nan 8.150 nan 0.000 0.909 100 L N 2.439 123.623 121.223 -0.065 0.000 2.276 100 L HA 0.329 4.669 4.340 -0.000 0.000 0.286 100 L C -0.477 176.393 176.870 0.000 0.000 1.024 100 L CA -0.304 54.470 54.840 -0.110 0.000 0.826 100 L CB 1.069 42.964 42.059 -0.274 0.000 1.211 100 L HN 0.791 nan 8.230 nan 0.000 0.422 101 D N 1.011 121.349 120.400 -0.103 0.000 2.346 101 D HA -0.044 4.596 4.640 -0.000 0.000 0.206 101 D C -0.213 175.778 176.300 -0.516 0.000 1.001 101 D CA 0.707 54.533 54.000 -0.290 0.000 0.871 101 D CB 0.133 40.714 40.800 -0.364 0.000 0.943 101 D HN 0.266 nan 8.370 nan 0.000 0.518 102 Y N -0.899 119.415 120.300 0.022 0.000 2.396 102 Y HA 0.422 4.972 4.550 -0.000 0.000 0.332 102 Y C -1.240 174.719 175.900 0.097 0.000 1.034 102 Y CA -1.304 56.846 58.100 0.084 0.000 1.057 102 Y CB 1.312 39.733 38.460 -0.065 0.000 1.220 102 Y HN -0.219 nan 8.280 nan 0.000 0.440 103 W N 1.405 122.766 121.300 0.103 0.000 2.761 103 W HA 0.772 5.432 4.660 -0.000 0.000 0.340 103 W C 0.078 176.662 176.519 0.107 0.000 1.072 103 W CA -1.570 55.813 57.345 0.063 0.000 1.215 103 W CB 1.923 31.348 29.460 -0.058 0.000 1.420 103 W HN 0.686 nan 8.180 nan 0.000 0.519 104 G N 1.081 110.101 108.800 0.367 0.000 2.432 104 G HA2 0.569 4.529 3.960 -0.000 0.000 0.331 104 G HA3 0.569 4.529 3.960 -0.000 0.000 0.331 104 G C -0.912 174.234 174.900 0.412 0.000 1.170 104 G CA -1.352 43.922 45.100 0.290 0.000 0.943 104 G HN 0.391 nan 8.290 nan 0.000 0.483 105 R N 0.871 121.573 120.500 0.337 0.000 2.507 105 R HA 0.136 4.476 4.340 -0.000 0.000 0.341 105 R C 1.551 178.021 176.300 0.283 0.000 0.960 105 R CA 0.547 56.890 56.100 0.404 0.000 1.032 105 R CB 0.053 30.496 30.300 0.239 0.000 0.933 105 R HN 0.678 nan 8.270 nan 0.000 0.418 106 G N 1.692 110.621 108.800 0.215 0.000 2.196 106 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.448 106 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.448 106 G C -0.223 174.692 174.900 0.025 0.000 1.369 106 G CA 0.154 45.266 45.100 0.021 0.000 1.136 106 G HN 0.492 nan 8.290 nan 0.000 0.607 107 T N -0.787 113.792 114.554 0.042 0.000 2.916 107 T HA 0.443 4.793 4.350 -0.000 0.000 0.298 107 T C -0.275 174.463 174.700 0.064 0.000 1.031 107 T CA -0.601 61.542 62.100 0.071 0.000 0.993 107 T CB 1.223 70.164 68.868 0.122 0.000 1.045 107 T HN 0.501 nan 8.240 nan 0.000 0.454 108 M N 5.271 124.899 119.600 0.046 0.000 2.219 108 M HA 0.505 4.985 4.480 -0.000 0.000 0.353 108 M C -1.290 175.071 176.300 0.103 0.000 1.304 108 M CA 0.095 55.425 55.300 0.050 0.000 1.115 108 M CB 0.062 32.688 32.600 0.044 0.000 1.664 108 M HN 0.355 nan 8.290 nan 0.000 0.459 109 V N 4.920 124.909 119.914 0.124 0.000 2.638 109 V HA 0.635 4.755 4.120 -0.000 0.000 0.306 109 V C -0.729 175.455 176.094 0.150 0.000 1.052 109 V CA -0.551 61.854 62.300 0.174 0.000 0.885 109 V CB 2.551 34.587 31.823 0.356 0.000 0.999 109 V HN 0.896 nan 8.190 nan 0.000 0.424 110 T N 4.028 118.670 114.554 0.146 0.000 2.881 110 T HA 0.441 4.791 4.350 -0.000 0.000 0.291 110 T C -0.569 174.207 174.700 0.127 0.000 0.990 110 T CA -0.407 61.785 62.100 0.153 0.000 0.976 110 T CB 1.586 70.580 68.868 0.210 0.000 0.970 110 T HN 0.287 nan 8.240 nan 0.000 0.438 111 V N 3.419 123.395 119.914 0.102 0.000 2.368 111 V HA 0.689 4.809 4.120 -0.000 0.000 0.266 111 V C 0.241 176.359 176.094 0.041 0.000 1.045 111 V CA 0.018 62.358 62.300 0.066 0.000 0.899 111 V CB 0.925 32.785 31.823 0.062 0.000 1.006 111 V HN 0.947 nan 8.190 nan 0.000 0.470 112 S N 2.612 118.318 115.700 0.011 0.000 2.552 112 S HA 0.434 4.904 4.470 -0.000 0.000 0.272 112 S C 0.608 175.140 174.600 -0.113 0.000 1.150 112 S CA 0.103 58.275 58.200 -0.047 0.000 0.849 112 S CB 2.185 65.372 63.200 -0.021 0.000 1.113 112 S HN 0.804 nan 8.310 nan 0.000 0.458 113 S N 1.778 117.393 115.700 -0.142 0.000 2.497 113 S HA 0.458 4.928 4.470 -0.000 0.000 0.221 113 S C 0.952 175.414 174.600 -0.230 0.000 1.037 113 S CA 0.341 58.455 58.200 -0.144 0.000 0.920 113 S CB -0.285 62.861 63.200 -0.090 0.000 0.800 113 S HN 1.179 nan 8.310 nan 0.000 0.505 114 A N 1.878 124.508 122.820 -0.317 0.000 2.555 114 A HA 0.537 4.857 4.320 -0.000 0.000 0.233 114 A C 0.679 177.864 177.584 -0.664 0.000 1.060 114 A CA 0.046 51.840 52.037 -0.405 0.000 0.759 114 A CB 0.063 18.866 19.000 -0.329 0.000 0.995 114 A HN 0.397 nan 8.150 nan 0.000 0.506 115 S N -0.567 114.957 115.700 -0.293 0.000 3.362 115 S HA 0.478 4.948 4.470 -0.000 0.000 0.235 115 S C 0.163 174.870 174.600 0.178 0.000 1.026 115 S CA -0.297 57.833 58.200 -0.117 0.000 1.257 115 S CB 0.510 63.688 63.200 -0.038 0.000 1.187 115 S HN 0.749 nan 8.310 nan 0.000 0.660 116 T N 2.768 117.430 114.554 0.179 0.000 2.738 116 T HA 0.323 4.673 4.350 -0.000 0.000 0.294 116 T C -0.240 174.571 174.700 0.186 0.000 0.914 116 T CA 0.182 62.410 62.100 0.214 0.000 1.052 116 T CB -0.229 68.703 68.868 0.107 0.000 0.897 116 T HN 0.237 nan 8.240 nan 0.000 0.522 117 K N 2.136 122.706 120.400 0.282 0.000 2.267 117 K HA 0.694 5.014 4.320 -0.000 0.000 0.246 117 K C 0.157 176.954 176.600 0.328 0.000 0.954 117 K CA -0.761 55.678 56.287 0.253 0.000 0.824 117 K CB 1.736 34.389 32.500 0.255 0.000 1.167 117 K HN 0.648 nan 8.250 nan 0.000 0.431 118 G N 2.299 111.249 108.800 0.251 0.000 2.491 118 G HA2 0.458 4.418 3.960 -0.000 0.000 0.327 118 G HA3 0.458 4.418 3.960 -0.000 0.000 0.327 118 G C -2.429 172.616 174.900 0.242 0.000 1.189 118 G CA -1.368 43.907 45.100 0.292 0.000 0.956 118 G HN 0.456 nan 8.290 nan 0.000 0.491 119 P HA 0.186 nan 4.420 nan 0.000 0.300 119 P C -0.366 176.947 177.300 0.021 0.000 1.294 119 P CA -0.153 63.025 63.100 0.130 0.000 0.757 119 P CB 0.694 32.425 31.700 0.052 0.000 1.377 120 S N -1.584 114.066 115.700 -0.084 0.000 2.828 120 S HA 0.182 4.652 4.470 -0.000 0.000 0.149 120 S C -0.329 173.928 174.600 -0.572 0.000 0.924 120 S CA -0.620 57.417 58.200 -0.270 0.000 1.044 120 S CB -0.471 62.633 63.200 -0.161 0.000 1.595 120 S HN 0.180 nan 8.310 nan 0.000 0.454 121 V N 2.564 122.182 119.914 -0.492 0.000 2.924 121 V HA 0.574 4.694 4.120 -0.000 0.000 0.305 121 V C -0.189 175.435 176.094 -0.783 0.000 1.073 121 V CA 0.460 62.480 62.300 -0.466 0.000 1.098 121 V CB 0.312 32.000 31.823 -0.226 0.000 1.000 121 V HN 0.630 nan 8.190 nan 0.000 0.484 122 F N 2.058 122.014 119.950 0.010 0.000 2.745 122 F HA 0.672 5.199 4.527 0.000 0.000 0.316 122 F C -2.555 173.259 175.800 0.023 0.000 1.155 122 F CA -1.870 56.138 58.000 0.014 0.000 0.937 122 F CB 1.977 40.986 39.000 0.015 0.000 1.361 122 F HN 0.286 nan 8.300 nan 0.000 0.472 123 P HA 0.566 nan 4.420 nan 0.000 0.287 123 P C -1.414 175.977 177.300 0.152 0.000 1.292 123 P CA -0.469 62.733 63.100 0.170 0.000 0.879 123 P CB 2.410 34.194 31.700 0.140 0.000 1.214 124 L N 0.731 122.042 121.223 0.146 0.000 2.445 124 L HA 0.414 4.754 4.340 -0.000 0.000 0.252 124 L C 0.531 177.456 176.870 0.092 0.000 1.105 124 L CA -0.898 54.008 54.840 0.111 0.000 0.943 124 L CB 0.703 42.836 42.059 0.123 0.000 1.277 124 L HN 0.399 nan 8.230 nan 0.000 0.465 125 A N 4.279 127.142 122.820 0.071 0.000 2.563 125 A HA 0.192 4.512 4.320 -0.000 0.000 0.256 125 A C -1.961 175.649 177.584 0.042 0.000 1.056 125 A CA -0.437 51.636 52.037 0.059 0.000 0.775 125 A CB -0.788 18.237 19.000 0.042 0.000 0.973 125 A HN 0.362 nan 8.150 nan 0.000 0.516 126 P HA 0.305 nan 4.420 nan 0.000 0.275 126 P C 0.184 177.492 177.300 0.013 0.000 1.228 126 P CA 1.068 64.177 63.100 0.015 0.000 0.786 126 P CB 1.007 32.708 31.700 0.002 0.000 0.927 135 T N 0.051 114.591 114.554 -0.022 0.000 3.426 135 T HA 0.674 5.024 4.350 -0.000 0.000 0.195 135 T C 0.134 174.808 174.700 -0.044 0.000 0.963 135 T CA 0.893 62.974 62.100 -0.032 0.000 1.154 135 T CB 0.939 69.785 68.868 -0.038 0.000 1.377 135 T HN 1.273 nan 8.240 nan 0.000 0.342 136 A N 0.820 123.605 122.820 -0.059 0.000 2.411 136 A HA 0.662 4.982 4.320 -0.000 0.000 0.303 136 A C -0.938 176.590 177.584 -0.093 0.000 1.038 136 A CA -0.331 51.657 52.037 -0.081 0.000 1.011 136 A CB 0.017 18.945 19.000 -0.121 0.000 1.505 136 A HN 0.713 nan 8.150 nan 0.000 0.380 137 A N 2.386 125.167 122.820 -0.064 0.000 2.269 137 A HA 0.828 5.148 4.320 -0.000 0.000 0.302 137 A C -0.262 177.292 177.584 -0.049 0.000 1.266 137 A CA 0.322 52.328 52.037 -0.051 0.000 0.894 137 A CB -0.289 18.696 19.000 -0.024 0.000 1.147 137 A HN 2.285 nan 8.150 nan 0.000 0.537 138 L N 0.204 121.391 121.223 -0.060 0.000 2.866 138 L HA 0.962 5.302 4.340 -0.000 0.000 0.262 138 L C -0.364 176.514 176.870 0.013 0.000 0.986 138 L CA 0.333 55.165 54.840 -0.013 0.000 0.925 138 L CB 0.982 43.029 42.059 -0.020 0.000 1.484 138 L HN 1.445 nan 8.230 nan 0.000 0.414 139 G N -0.735 108.166 108.800 0.168 0.000 2.428 139 G HA2 0.554 4.514 3.960 -0.000 0.000 0.304 139 G HA3 0.554 4.514 3.960 -0.000 0.000 0.304 139 G C -1.906 173.267 174.900 0.455 0.000 1.303 139 G CA -0.153 45.173 45.100 0.377 0.000 0.825 139 G HN 0.868 nan 8.290 nan 0.000 0.484 140 c N -0.043 118.857 118.600 0.499 0.000 2.379 140 c HA 0.767 5.337 4.570 -0.000 0.000 0.323 140 c C -0.254 173.944 174.090 0.179 0.000 1.262 140 c CA -0.564 55.898 56.329 0.223 0.000 1.581 140 c CB 0.352 42.854 42.510 -0.013 0.000 2.221 140 c HN 0.817 nan 8.230 nan 0.000 0.497 141 L N 5.112 126.417 121.223 0.137 0.000 2.317 141 L HA 0.927 5.267 4.340 -0.000 0.000 0.281 141 L C -0.676 176.244 176.870 0.084 0.000 1.024 141 L CA 0.014 54.926 54.840 0.120 0.000 0.810 141 L CB 1.355 43.500 42.059 0.144 0.000 1.240 141 L HN 0.482 nan 8.230 nan 0.000 0.427 142 V N 4.378 124.333 119.914 0.069 0.000 3.001 142 V HA 0.801 4.921 4.120 -0.000 0.000 0.314 142 V C -0.584 175.527 176.094 0.027 0.000 1.099 142 V CA -0.653 61.674 62.300 0.045 0.000 0.989 142 V CB 2.141 34.022 31.823 0.096 0.000 1.040 142 V HN 1.006 nan 8.190 nan 0.000 0.434 143 K N 0.079 120.476 120.400 -0.005 0.000 2.658 143 K HA 0.585 4.905 4.320 -0.000 0.000 0.293 143 K C -1.800 174.733 176.600 -0.111 0.000 1.026 143 K CA -1.002 55.231 56.287 -0.088 0.000 0.871 143 K CB 1.475 33.979 32.500 0.007 0.000 1.524 143 K HN 0.445 nan 8.250 nan 0.000 0.400 144 D N 0.693 120.978 120.400 -0.191 0.000 3.763 144 D HA -0.174 4.466 4.640 -0.000 0.000 0.232 144 D C -1.466 174.855 176.300 0.035 0.000 1.108 144 D CA 2.129 56.072 54.000 -0.096 0.000 1.117 144 D CB -1.159 39.642 40.800 0.001 0.000 0.846 144 D HN 0.645 nan 8.370 nan 0.000 0.405 145 Y N -0.871 119.486 120.300 0.094 0.000 2.702 145 Y HA 0.576 5.126 4.550 0.000 0.000 0.336 145 Y C -0.981 175.118 175.900 0.332 0.000 1.203 145 Y CA -1.697 56.496 58.100 0.156 0.000 1.072 145 Y CB -0.040 38.391 38.460 -0.049 0.000 1.327 145 Y HN 0.021 nan 8.280 nan 0.000 0.456 146 F N 1.344 121.639 119.950 0.576 0.000 2.557 146 F HA 0.609 5.136 4.527 0.000 0.000 0.278 146 F C -2.220 173.859 175.800 0.466 0.000 1.051 146 F CA -1.079 57.236 58.000 0.524 0.000 1.357 146 F CB -0.323 38.855 39.000 0.297 0.000 1.104 146 F HN 0.372 nan 8.300 nan 0.000 0.654 147 P HA 0.020 nan 4.420 nan 0.000 0.266 147 P C 0.512 177.709 177.300 -0.171 0.000 1.195 147 P CA 0.512 63.530 63.100 -0.137 0.000 0.768 147 P CB 0.624 32.306 31.700 -0.030 0.000 0.838 148 E N 2.155 122.155 120.200 -0.332 0.000 2.112 148 E HA 0.022 4.372 4.350 -0.000 0.000 0.190 148 E C -1.250 175.217 176.600 -0.222 0.000 0.979 148 E CA 0.693 56.872 56.400 -0.367 0.000 0.814 148 E CB -1.748 27.692 29.700 -0.433 0.000 0.762 148 E HN 0.486 nan 8.360 nan 0.000 0.460 149 P HA 0.049 nan 4.420 nan 0.000 0.267 149 P C -1.175 176.076 177.300 -0.082 0.000 1.209 149 P CA 0.241 63.279 63.100 -0.102 0.000 0.763 149 P CB 0.931 32.580 31.700 -0.085 0.000 0.816 150 V N 3.052 122.908 119.914 -0.096 0.000 2.559 150 V HA 0.234 4.354 4.120 -0.000 0.000 0.289 150 V C 0.146 176.208 176.094 -0.053 0.000 1.036 150 V CA -0.420 61.813 62.300 -0.111 0.000 0.887 150 V CB 1.882 33.559 31.823 -0.243 0.000 1.022 150 V HN 0.480 nan 8.190 nan 0.000 0.442 151 T N 3.978 118.510 114.554 -0.037 0.000 2.927 151 T HA 0.845 5.195 4.350 -0.000 0.000 0.281 151 T C -0.703 173.986 174.700 -0.018 0.000 0.998 151 T CA -0.186 61.903 62.100 -0.019 0.000 1.019 151 T CB 1.526 70.384 68.868 -0.017 0.000 1.061 151 T HN 0.434 nan 8.240 nan 0.000 0.518 152 V N 1.856 121.770 119.914 0.000 0.000 3.178 152 V HA 0.781 4.901 4.120 -0.000 0.000 0.302 152 V C -0.838 175.271 176.094 0.025 0.000 1.262 152 V CA -0.865 61.430 62.300 -0.008 0.000 1.030 152 V CB 2.369 34.210 31.823 0.030 0.000 1.074 152 V HN 1.172 nan 8.190 nan 0.000 0.438 153 S N 0.235 115.923 115.700 -0.020 0.000 2.588 153 S HA 0.799 5.269 4.470 -0.000 0.000 0.269 153 S C -2.266 172.317 174.600 -0.030 0.000 1.157 153 S CA -0.842 57.393 58.200 0.059 0.000 0.824 153 S CB 1.767 64.985 63.200 0.030 0.000 1.126 153 S HN 0.598 nan 8.310 nan 0.000 0.464 154 W N 1.592 122.910 121.300 0.031 0.000 2.600 154 W HA 0.615 5.275 4.660 -0.000 0.000 0.325 154 W C 0.480 177.030 176.519 0.052 0.000 1.034 154 W CA -0.153 57.219 57.345 0.046 0.000 1.226 154 W CB 1.196 30.686 29.460 0.051 0.000 1.379 154 W HN 0.935 nan 8.180 nan 0.000 0.466 155 N N 2.396 121.212 118.700 0.193 0.000 2.714 155 N HA -0.338 4.402 4.740 -0.000 0.000 0.252 155 N C 1.005 176.572 175.510 0.094 0.000 1.014 155 N CA 1.869 55.006 53.050 0.145 0.000 0.735 155 N CB -0.806 37.813 38.487 0.219 0.000 0.924 155 N HN 0.916 nan 8.380 nan 0.000 0.540 156 S N -3.861 111.868 115.700 0.048 0.000 2.298 156 S HA -0.231 4.239 4.470 -0.000 0.000 0.240 156 S C 1.164 175.798 174.600 0.055 0.000 1.197 156 S CA 2.022 60.242 58.200 0.033 0.000 1.575 156 S CB -1.688 61.528 63.200 0.025 0.000 2.016 156 S HN 1.940 nan 8.310 nan 0.000 0.604 157 G N 0.685 109.542 108.800 0.096 0.000 2.215 157 G HA2 0.451 4.411 3.960 -0.000 0.000 0.187 157 G HA3 0.451 4.411 3.960 -0.000 0.000 0.187 157 G C 0.060 175.018 174.900 0.096 0.000 1.039 157 G CA 0.373 45.533 45.100 0.100 0.000 0.771 157 G HN 1.893 nan 8.290 nan 0.000 0.507 158 A N 1.438 124.325 122.820 0.113 0.000 2.545 158 A HA 0.617 4.937 4.320 -0.000 0.000 0.297 158 A C 1.282 178.923 177.584 0.096 0.000 1.340 158 A CA 0.362 52.456 52.037 0.096 0.000 1.016 158 A CB -0.046 19.016 19.000 0.105 0.000 1.122 158 A HN 1.908 nan 8.150 nan 0.000 0.537 159 L N 3.843 125.107 121.223 0.068 0.000 3.642 159 L HA -0.157 4.183 4.340 -0.000 0.000 0.613 159 L C 1.172 178.072 176.870 0.049 0.000 1.064 159 L CA 1.284 56.155 54.840 0.050 0.000 1.039 159 L CB -1.620 40.463 42.059 0.040 0.000 1.226 159 L HN 1.056 nan 8.230 nan 0.000 0.764 160 T N -0.853 113.734 114.554 0.055 0.000 3.400 160 T HA 0.095 4.445 4.350 -0.000 0.000 0.254 160 T C 1.040 175.736 174.700 -0.006 0.000 1.153 160 T CA 0.463 62.592 62.100 0.048 0.000 1.012 160 T CB -0.250 68.667 68.868 0.082 0.000 0.994 160 T HN 0.558 nan 8.240 nan 0.000 0.555 161 S N 0.830 116.521 115.700 -0.016 0.000 2.592 161 S HA 0.518 4.988 4.470 -0.000 0.000 0.271 161 S C 1.392 175.949 174.600 -0.072 0.000 1.326 161 S CA 0.087 58.267 58.200 -0.034 0.000 1.024 161 S CB 0.532 63.719 63.200 -0.022 0.000 0.921 161 S HN 0.959 nan 8.310 nan 0.000 0.527 162 G N 0.452 109.208 108.800 -0.073 0.000 2.160 162 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.244 162 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.244 162 G C -0.309 174.508 174.900 -0.138 0.000 1.022 162 G CA 0.027 45.069 45.100 -0.097 0.000 0.741 162 G HN 0.760 nan 8.290 nan 0.000 0.508 163 V N 0.091 119.938 119.914 -0.111 0.000 2.668 163 V HA 0.702 4.822 4.120 -0.000 0.000 0.304 163 V C -0.447 175.638 176.094 -0.014 0.000 1.071 163 V CA -0.818 61.405 62.300 -0.129 0.000 0.894 163 V CB 2.080 33.774 31.823 -0.216 0.000 1.008 163 V HN 0.669 nan 8.190 nan 0.000 0.425 164 H N 1.945 120.933 119.070 -0.136 0.000 2.759 164 H HA 0.681 5.236 4.556 -0.000 0.000 0.354 164 H C -0.782 174.443 175.328 -0.173 0.000 1.074 164 H CA -0.169 55.771 56.048 -0.179 0.000 1.226 164 H CB 2.158 31.744 29.762 -0.293 0.000 1.648 164 H HN 0.583 nan 8.280 nan 0.000 0.529 165 T N 6.450 120.640 114.554 -0.606 0.000 2.749 165 T HA 0.278 4.628 4.350 -0.000 0.000 0.287 165 T C -0.244 174.080 174.700 -0.626 0.000 0.970 165 T CA -0.425 61.453 62.100 -0.370 0.000 0.980 165 T CB -0.213 68.625 68.868 -0.050 0.000 0.924 165 T HN 0.292 nan 8.240 nan 0.000 0.456 166 F N 4.513 124.250 119.950 -0.356 0.000 2.496 166 F HA 0.307 4.834 4.527 0.000 0.000 0.344 166 F C -1.289 174.478 175.800 -0.055 0.000 1.155 166 F CA -2.054 55.837 58.000 -0.182 0.000 1.302 166 F CB -0.118 38.852 39.000 -0.050 0.000 1.159 166 F HN 0.325 nan 8.300 nan 0.000 0.595 167 P HA 0.240 nan 4.420 nan 0.000 0.276 167 P C -0.634 176.759 177.300 0.156 0.000 1.230 167 P CA -0.262 62.922 63.100 0.140 0.000 0.776 167 P CB 1.023 32.801 31.700 0.129 0.000 0.888 168 A N 3.338 126.242 122.820 0.141 0.000 2.251 168 A HA 0.447 4.767 4.320 -0.000 0.000 0.277 168 A C 0.099 177.774 177.584 0.151 0.000 1.313 168 A CA 0.007 52.131 52.037 0.146 0.000 0.813 168 A CB -0.104 19.014 19.000 0.197 0.000 1.210 168 A HN 0.512 nan 8.150 nan 0.000 0.509 169 V N -1.814 118.194 119.914 0.156 0.000 3.204 169 V HA 0.537 4.657 4.120 -0.000 0.000 0.298 169 V C -1.702 174.427 176.094 0.059 0.000 1.328 169 V CA -0.684 61.694 62.300 0.130 0.000 1.035 169 V CB 1.983 33.837 31.823 0.052 0.000 1.095 169 V HN 1.074 nan 8.190 nan 0.000 0.442 170 L N 4.681 125.898 121.223 -0.011 0.000 2.255 170 L HA 0.550 4.890 4.340 -0.000 0.000 0.289 170 L C 0.320 177.105 176.870 -0.141 0.000 1.046 170 L CA 0.536 55.237 54.840 -0.231 0.000 0.816 170 L CB 1.054 43.012 42.059 -0.169 0.000 1.197 170 L HN 0.819 nan 8.230 nan 0.000 0.427 171 Q N 1.939 121.639 119.800 -0.166 0.000 2.316 171 Q HA 0.178 4.518 4.340 -0.000 0.000 0.215 171 Q C 1.162 177.112 176.000 -0.083 0.000 1.020 171 Q CA 0.060 55.803 55.803 -0.100 0.000 0.970 171 Q CB 1.057 29.738 28.738 -0.096 0.000 1.187 171 Q HN 0.756 nan 8.270 nan 0.000 0.546 172 S N 0.463 116.131 115.700 -0.054 0.000 2.365 172 S HA -0.190 4.280 4.470 -0.000 0.000 0.225 172 S C 1.723 176.294 174.600 -0.047 0.000 1.039 172 S CA 2.056 60.232 58.200 -0.040 0.000 1.033 172 S CB -0.424 62.760 63.200 -0.028 0.000 0.887 172 S HN 0.716 nan 8.310 nan 0.000 0.447 173 S N 0.322 115.990 115.700 -0.053 0.000 2.595 173 S HA 0.239 4.709 4.470 -0.000 0.000 0.235 173 S C 1.298 175.853 174.600 -0.075 0.000 0.974 173 S CA 0.783 58.951 58.200 -0.053 0.000 0.942 173 S CB -1.106 62.068 63.200 -0.045 0.000 0.766 173 S HN 1.343 nan 8.310 nan 0.000 0.536 174 G N 0.943 109.680 108.800 -0.104 0.000 2.372 174 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.297 174 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.297 174 G C -0.402 174.381 174.900 -0.195 0.000 1.005 174 G CA 0.467 45.474 45.100 -0.155 0.000 1.173 174 G HN 0.613 nan 8.290 nan 0.000 0.511 175 L N -0.358 120.717 121.223 -0.246 0.000 2.409 175 L HA 0.487 4.827 4.340 -0.000 0.000 0.272 175 L C -0.087 176.564 176.870 -0.364 0.000 0.980 175 L CA -1.417 53.300 54.840 -0.205 0.000 0.826 175 L CB 1.562 43.565 42.059 -0.094 0.000 1.268 175 L HN 0.182 nan 8.230 nan 0.000 0.407 176 Y N 1.142 121.308 120.300 -0.224 0.000 2.377 176 Y HA 0.387 4.938 4.550 0.000 0.000 0.330 176 Y C 0.569 175.892 175.900 -0.961 0.000 1.108 176 Y CA -0.030 57.821 58.100 -0.415 0.000 1.308 176 Y CB 1.035 39.436 38.460 -0.100 0.000 1.216 176 Y HN 0.446 nan 8.280 nan 0.000 0.518 177 S N 4.133 119.631 115.700 -0.337 0.000 2.548 177 S HA 0.837 5.307 4.470 -0.000 0.000 0.286 177 S C -1.156 173.413 174.600 -0.051 0.000 1.098 177 S CA -0.801 57.234 58.200 -0.275 0.000 0.930 177 S CB 1.811 64.911 63.200 -0.167 0.000 1.070 177 S HN 0.552 nan 8.310 nan 0.000 0.480 178 L N -1.113 120.123 121.223 0.020 0.000 2.816 178 L HA 1.015 5.355 4.340 -0.000 0.000 0.262 178 L C -1.142 175.781 176.870 0.089 0.000 1.106 178 L CA -0.678 54.211 54.840 0.083 0.000 0.973 178 L CB 0.995 43.142 42.059 0.147 0.000 1.570 178 L HN 0.597 nan 8.230 nan 0.000 0.379 179 S N -0.884 114.895 115.700 0.131 0.000 2.556 179 S HA 0.660 5.130 4.470 -0.000 0.000 0.280 179 S C -1.218 173.557 174.600 0.291 0.000 1.141 179 S CA -0.542 57.753 58.200 0.157 0.000 0.883 179 S CB 1.317 64.558 63.200 0.067 0.000 1.103 179 S HN 0.918 nan 8.310 nan 0.000 0.453 180 S N 1.313 117.208 115.700 0.326 0.000 2.549 180 S HA 0.875 5.345 4.470 -0.000 0.000 0.297 180 S C -0.251 174.616 174.600 0.445 0.000 1.115 180 S CA -0.529 57.919 58.200 0.413 0.000 1.059 180 S CB 0.697 64.238 63.200 0.570 0.000 1.046 180 S HN 1.031 nan 8.310 nan 0.000 0.506 181 V N 1.805 121.851 119.914 0.220 0.000 3.074 181 V HA 0.996 5.116 4.120 -0.000 0.000 0.314 181 V C -0.383 175.463 176.094 -0.412 0.000 1.117 181 V CA -0.733 61.571 62.300 0.007 0.000 1.014 181 V CB 1.324 33.236 31.823 0.148 0.000 1.057 181 V HN 0.746 nan 8.190 nan 0.000 0.438 182 V N 0.558 120.185 119.914 -0.478 0.000 3.114 182 V HA 0.877 4.997 4.120 -0.000 0.000 0.308 182 V C -0.663 175.229 176.094 -0.337 0.000 1.168 182 V CA 0.091 62.040 62.300 -0.585 0.000 1.015 182 V CB 2.778 33.983 31.823 -1.031 0.000 1.050 182 V HN 1.253 nan 8.190 nan 0.000 0.433 183 T N 3.961 118.341 114.554 -0.290 0.000 2.881 183 T HA 0.780 5.130 4.350 -0.000 0.000 0.290 183 T C -0.671 173.911 174.700 -0.197 0.000 1.000 183 T CA -0.137 61.843 62.100 -0.199 0.000 0.978 183 T CB 1.354 70.142 68.868 -0.133 0.000 0.997 183 T HN 1.458 nan 8.240 nan 0.000 0.443 184 V N 0.114 119.915 119.914 -0.188 0.000 3.130 184 V HA 0.847 4.967 4.120 -0.000 0.000 0.308 184 V C -3.308 172.732 176.094 -0.090 0.000 1.413 184 V CA -3.011 59.198 62.300 -0.152 0.000 1.053 184 V CB 1.395 33.054 31.823 -0.272 0.000 1.075 184 V HN 0.541 nan 8.190 nan 0.000 0.465 185 P HA 0.323 nan 4.420 nan 0.000 0.281 185 P C 0.658 177.958 177.300 0.001 0.000 1.252 185 P CA 0.216 63.312 63.100 -0.005 0.000 0.778 185 P CB 1.222 32.937 31.700 0.026 0.000 0.895 186 S N 0.294 115.991 115.700 -0.005 0.000 2.595 186 S HA -0.076 4.394 4.470 -0.000 0.000 0.235 186 S C 1.298 175.916 174.600 0.030 0.000 0.974 186 S CA 0.902 59.105 58.200 0.005 0.000 0.942 186 S CB -0.747 62.452 63.200 -0.002 0.000 0.766 186 S HN 0.311 nan 8.310 nan 0.000 0.536 187 S N 2.545 118.267 115.700 0.036 0.000 2.355 187 S HA 0.006 4.476 4.470 -0.000 0.000 0.216 187 S C 1.915 176.553 174.600 0.063 0.000 1.037 187 S CA 0.855 59.080 58.200 0.042 0.000 0.955 187 S CB -0.520 62.699 63.200 0.032 0.000 0.877 187 S HN 0.802 nan 8.310 nan 0.000 0.488 188 S N 1.700 117.450 115.700 0.084 0.000 2.754 188 S HA 0.206 4.676 4.470 -0.000 0.000 0.223 188 S C 0.260 174.965 174.600 0.174 0.000 0.951 188 S CA -0.383 57.880 58.200 0.104 0.000 0.954 188 S CB -0.694 62.569 63.200 0.105 0.000 0.780 188 S HN 0.239 nan 8.310 nan 0.000 0.509 189 L N 1.610 122.943 121.223 0.183 0.000 2.453 189 L HA 0.679 5.019 4.340 -0.000 0.000 0.261 189 L C 1.375 178.349 176.870 0.173 0.000 1.179 189 L CA 1.609 56.609 54.840 0.268 0.000 0.813 189 L CB -0.004 42.152 42.059 0.163 0.000 1.110 189 L HN 0.479 nan 8.230 nan 0.000 0.466 190 G N 1.948 110.863 108.800 0.191 0.000 2.353 190 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.258 190 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.258 190 G C 0.503 175.424 174.900 0.035 0.000 1.013 190 G CA 0.747 45.904 45.100 0.095 0.000 0.622 190 G HN 1.259 nan 8.290 nan 0.000 0.535 191 T N -2.398 112.172 114.554 0.025 0.000 3.427 191 T HA 0.622 4.972 4.350 -0.000 0.000 0.306 191 T C -0.541 174.110 174.700 -0.080 0.000 1.733 191 T CA 0.464 62.553 62.100 -0.018 0.000 1.599 191 T CB 1.416 70.288 68.868 0.008 0.000 0.964 191 T HN 1.328 nan 8.240 nan 0.000 0.701 192 Q N 0.529 120.207 119.800 -0.204 0.000 3.163 192 Q HA 0.153 4.493 4.340 -0.000 0.000 0.182 192 Q C -1.657 173.942 176.000 -0.669 0.000 0.996 192 Q CA -0.089 55.477 55.803 -0.395 0.000 1.181 192 Q CB 0.181 28.657 28.738 -0.437 0.000 1.908 192 Q HN 0.388 nan 8.270 nan 0.000 0.577 193 T N 4.924 119.220 114.554 -0.430 0.000 2.729 193 T HA 0.510 4.860 4.350 -0.000 0.000 0.296 193 T C -0.778 173.747 174.700 -0.290 0.000 0.928 193 T CA 0.133 62.050 62.100 -0.306 0.000 1.045 193 T CB -0.194 68.603 68.868 -0.119 0.000 0.902 193 T HN 0.316 nan 8.240 nan 0.000 0.500 194 Y N 4.155 124.519 120.300 0.106 0.000 2.330 194 Y HA 0.699 5.249 4.550 0.000 0.000 0.336 194 Y C 0.639 176.639 175.900 0.167 0.000 1.036 194 Y CA -1.489 56.719 58.100 0.179 0.000 1.125 194 Y CB 0.612 39.200 38.460 0.215 0.000 1.194 194 Y HN 0.487 nan 8.280 nan 0.000 0.469 195 I N 0.114 120.854 120.570 0.284 0.000 3.066 195 I HA 0.649 4.819 4.170 -0.000 0.000 0.307 195 I C -1.166 174.763 176.117 -0.313 0.000 1.366 195 I CA -1.312 59.990 61.300 0.005 0.000 0.972 195 I CB 1.991 39.977 38.000 -0.023 0.000 1.307 195 I HN 0.569 nan 8.210 nan 0.000 0.470 196 c N 0.480 118.717 118.600 -0.605 0.000 2.411 196 c HA 0.572 5.142 4.570 -0.000 0.000 0.330 196 c C 0.038 173.870 174.090 -0.429 0.000 1.224 196 c CA -0.616 55.179 56.329 -0.890 0.000 1.770 196 c CB 0.824 42.634 42.510 -1.167 0.000 2.297 196 c HN 0.765 nan 8.230 nan 0.000 0.507 197 N N 2.065 120.562 118.700 -0.338 0.000 3.131 197 N HA 0.202 4.942 4.740 -0.000 0.000 0.312 197 N C 0.184 175.603 175.510 -0.151 0.000 1.433 197 N CA -0.075 52.868 53.050 -0.178 0.000 1.141 197 N CB 0.614 39.039 38.487 -0.102 0.000 1.431 197 N HN 0.643 nan 8.380 nan 0.000 0.523 198 V N 1.209 121.018 119.914 -0.174 0.000 3.367 198 V HA -0.027 4.093 4.120 -0.000 0.000 0.304 198 V C 0.717 176.766 176.094 -0.075 0.000 1.131 198 V CA -0.013 62.216 62.300 -0.120 0.000 1.233 198 V CB 0.075 31.829 31.823 -0.116 0.000 1.021 198 V HN 0.542 nan 8.190 nan 0.000 0.497 199 N N -0.051 118.618 118.700 -0.052 0.000 2.554 199 N HA 0.262 5.002 4.740 -0.000 0.000 0.271 199 N C -1.519 173.991 175.510 0.000 0.000 1.081 199 N CA -0.535 52.497 53.050 -0.029 0.000 0.994 199 N CB 1.143 39.609 38.487 -0.034 0.000 1.641 199 N HN 0.813 nan 8.380 nan 0.000 0.511 200 H N 2.435 121.426 119.070 -0.131 0.000 2.638 200 H HA 0.439 4.995 4.556 0.000 0.000 0.317 200 H C 0.610 175.855 175.328 -0.138 0.000 1.006 200 H CA -0.454 55.481 56.048 -0.189 0.000 1.222 200 H CB 1.356 30.984 29.762 -0.223 0.000 1.419 200 H HN 0.597 nan 8.280 nan 0.000 0.489 201 K N 4.970 125.277 120.400 -0.156 0.000 1.969 201 K HA 0.003 4.323 4.320 -0.000 0.000 0.216 201 K C -1.050 175.375 176.600 -0.291 0.000 1.048 201 K CA 1.632 57.803 56.287 -0.193 0.000 0.948 201 K CB -0.793 31.631 32.500 -0.127 0.000 0.726 201 K HN 0.489 nan 8.250 nan 0.000 0.442 202 P HA -0.219 nan 4.420 nan 0.000 0.209 202 P C 0.845 177.970 177.300 -0.291 0.000 1.167 202 P CA 2.409 65.321 63.100 -0.313 0.000 0.941 202 P CB -0.223 31.291 31.700 -0.311 0.000 0.787 203 S N -1.816 113.631 115.700 -0.421 0.000 2.693 203 S HA -0.116 4.354 4.470 -0.000 0.000 0.243 203 S C 0.364 174.880 174.600 -0.141 0.000 0.973 203 S CA 0.511 58.591 58.200 -0.200 0.000 0.969 203 S CB -1.948 61.194 63.200 -0.098 0.000 0.771 203 S HN 0.126 nan 8.310 nan 0.000 0.542 204 N N 1.243 119.842 118.700 -0.167 0.000 2.652 204 N HA -0.130 4.610 4.740 -0.000 0.000 0.281 204 N C -0.978 174.493 175.510 -0.064 0.000 1.084 204 N CA 1.395 54.385 53.050 -0.101 0.000 0.775 204 N CB -1.309 37.137 38.487 -0.068 0.000 0.923 204 N HN 0.563 nan 8.380 nan 0.000 0.558 205 T N 0.830 115.352 114.554 -0.054 0.000 2.912 205 T HA 0.581 4.931 4.350 -0.000 0.000 0.299 205 T C -0.116 174.577 174.700 -0.012 0.000 1.052 205 T CA -0.841 61.250 62.100 -0.016 0.000 0.996 205 T CB 2.379 71.260 68.868 0.022 0.000 1.070 205 T HN 0.083 nan 8.240 nan 0.000 0.465 206 K N 1.116 121.503 120.400 -0.022 0.000 2.444 206 K HA 0.905 5.225 4.320 -0.000 0.000 0.252 206 K C -1.490 175.084 176.600 -0.043 0.000 0.993 206 K CA -0.967 55.300 56.287 -0.034 0.000 0.847 206 K CB 2.658 35.136 32.500 -0.037 0.000 1.340 206 K HN 0.298 nan 8.250 nan 0.000 0.446 207 V N 0.867 120.744 119.914 -0.061 0.000 3.000 207 V HA 0.213 4.333 4.120 -0.000 0.000 0.300 207 V C -1.580 174.458 176.094 -0.093 0.000 1.251 207 V CA -0.840 61.416 62.300 -0.074 0.000 0.972 207 V CB 2.303 34.074 31.823 -0.087 0.000 1.065 207 V HN 0.809 nan 8.190 nan 0.000 0.431 208 D N 2.509 122.859 120.400 -0.083 0.000 2.739 208 D HA 0.173 4.813 4.640 -0.000 0.000 0.335 208 D C -0.242 176.011 176.300 -0.078 0.000 1.216 208 D CA -0.484 53.460 54.000 -0.092 0.000 0.808 208 D CB 1.080 41.840 40.800 -0.066 0.000 1.121 208 D HN 0.203 nan 8.370 nan 0.000 0.499 209 K N 1.366 121.711 120.400 -0.092 0.000 2.412 209 K HA 0.122 4.442 4.320 -0.000 0.000 0.281 209 K C 0.112 176.690 176.600 -0.038 0.000 1.027 209 K CA 0.023 56.277 56.287 -0.056 0.000 0.989 209 K CB 0.765 33.231 32.500 -0.057 0.000 0.935 209 K HN 0.108 nan 8.250 nan 0.000 0.475 210 K N 2.528 122.931 120.400 0.005 0.000 2.227 210 K HA 0.276 4.596 4.320 -0.000 0.000 0.280 210 K C -0.546 176.101 176.600 0.079 0.000 1.041 210 K CA -0.698 55.612 56.287 0.038 0.000 0.905 210 K CB 1.394 33.914 32.500 0.033 0.000 1.068 210 K HN 0.149 nan 8.250 nan 0.000 0.470 211 V N 4.408 124.398 119.914 0.128 0.000 2.328 211 V HA 0.191 4.311 4.120 -0.000 0.000 0.278 211 V C -0.137 176.070 176.094 0.189 0.000 1.021 211 V CA -0.682 61.715 62.300 0.162 0.000 0.838 211 V CB 0.907 32.858 31.823 0.213 0.000 0.999 211 V HN 0.708 nan 8.190 nan 0.000 0.447 212 E N 4.559 124.844 120.200 0.142 0.000 2.281 212 E HA 0.537 4.887 4.350 -0.000 0.000 0.262 212 E C -2.671 173.997 176.600 0.112 0.000 0.933 212 E CA -2.428 54.055 56.400 0.138 0.000 0.809 212 E CB 1.165 30.922 29.700 0.095 0.000 1.242 212 E HN 0.323 nan 8.360 nan 0.000 0.418 213 P HA -0.037 nan 4.420 nan 0.000 0.264 213 P C -0.422 176.912 177.300 0.057 0.000 1.179 213 P CA 0.373 63.519 63.100 0.076 0.000 0.763 213 P CB 0.422 32.166 31.700 0.073 0.000 0.806 214 K N 2.384 122.811 120.400 0.045 0.000 2.315 214 K HA 0.219 4.539 4.320 -0.000 0.000 0.291 214 K C 0.531 177.147 176.600 0.027 0.000 1.074 214 K CA -0.038 56.270 56.287 0.034 0.000 0.936 214 K CB 0.199 32.715 32.500 0.027 0.000 1.049 214 K HN 0.386 nan 8.250 nan 0.000 0.471 215 S N 2.628 118.343 115.700 0.026 0.000 2.590 215 S HA 0.275 4.745 4.470 -0.000 0.000 0.282 215 S C 0.333 174.942 174.600 0.015 0.000 1.136 215 S CA -0.827 57.386 58.200 0.021 0.000 1.030 215 S CB 0.259 63.472 63.200 0.022 0.000 1.195 215 S HN 0.825 nan 8.310 nan 0.000 0.506 216 C N 1.363 120.671 119.300 0.013 0.000 2.796 216 C HA 0.372 4.832 4.460 -0.000 0.000 0.394 216 C C 0.869 175.864 174.990 0.008 0.000 1.276 216 C CA -0.787 58.237 59.018 0.009 0.000 2.038 216 C CB -1.025 26.720 27.740 0.008 0.000 2.709 216 C HN 0.843 nan 8.230 nan 0.000 0.709 217 D N 0.000 120.402 120.400 0.004 0.000 6.856 217 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 217 D CA 0.000 54.001 54.000 0.002 0.000 0.868 217 D CB 0.000 40.798 40.800 -0.002 0.000 0.688 217 D HN 0.000 nan 8.370 nan 0.000 0.683