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 2by8_1_X DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcGYL EGKDSCQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGAQKNKP GVYTKVcNYV SWIKQTIASN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.103 176.117 -0.023 0.000 1.063 16 I CA 0.000 61.291 61.300 -0.015 0.000 1.566 16 I CB 0.000 37.962 38.000 -0.063 0.000 1.214 17 V N 4.194 124.108 119.914 0.001 0.000 2.439 17 V HA 0.682 4.802 4.120 -0.001 0.000 0.282 17 V C 1.168 177.265 176.094 0.005 0.000 1.039 17 V CA 0.585 62.882 62.300 -0.004 0.000 0.913 17 V CB 1.292 33.117 31.823 0.004 0.000 0.983 17 V HN 1.141 nan 8.190 nan 0.000 0.460 18 G N 3.503 112.300 108.800 -0.005 0.000 2.160 18 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.251 18 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.251 18 G C 0.479 175.390 174.900 0.018 0.000 1.008 18 G CA 0.261 45.357 45.100 -0.007 0.000 0.724 18 G HN 1.286 nan 8.290 nan 0.000 0.514 19 G N -0.659 108.157 108.800 0.026 0.000 2.695 19 G HA2 0.853 4.812 3.960 -0.001 0.000 0.213 19 G HA3 0.853 4.812 3.960 -0.001 0.000 0.213 19 G C -0.308 174.668 174.900 0.127 0.000 1.406 19 G CA -0.314 44.824 45.100 0.064 0.000 1.049 19 G HN 1.355 nan 8.290 nan 0.000 0.573 20 Y N -3.070 117.209 120.300 -0.036 0.000 2.588 20 Y HA 0.676 5.225 4.550 -0.001 0.000 0.343 20 Y C -0.245 175.627 175.900 -0.047 0.000 1.065 20 Y CA -1.460 56.618 58.100 -0.036 0.000 1.038 20 Y CB 0.606 39.049 38.460 -0.029 0.000 1.297 20 Y HN 0.394 nan 8.280 nan 0.000 0.467 21 T N 1.993 116.565 114.554 0.030 0.000 2.769 21 T HA 0.083 4.432 4.350 -0.001 0.000 0.293 21 T C 0.857 175.533 174.700 -0.040 0.000 0.931 21 T CA -0.177 61.893 62.100 -0.050 0.000 1.139 21 T CB 0.169 69.046 68.868 0.015 0.000 0.881 21 T HN 0.931 nan 8.240 nan 0.000 0.532 22 c N 2.797 121.277 118.600 -0.201 0.000 2.413 22 c HA 0.317 4.887 4.570 -0.001 0.000 0.276 22 c C 1.707 175.796 174.090 -0.001 0.000 1.236 22 c CA 0.533 56.768 56.329 -0.157 0.000 1.735 22 c CB -1.624 40.740 42.510 -0.244 0.000 2.031 22 c HN 1.248 nan 8.230 nan 0.000 0.474 23 G N -0.750 108.037 108.800 -0.021 0.000 2.770 23 G HA2 0.405 4.365 3.960 -0.001 0.000 0.686 23 G HA3 0.405 4.365 3.960 -0.001 0.000 0.686 23 G C -0.501 174.391 174.900 -0.013 0.000 1.180 23 G CA -0.478 44.625 45.100 0.004 0.000 0.767 23 G HN 1.064 nan 8.290 nan 0.000 0.646 24 A N 2.225 125.049 122.820 0.006 0.000 2.545 24 A HA 0.512 4.831 4.320 -0.001 0.000 0.253 24 A C 1.469 179.056 177.584 0.004 0.000 1.074 24 A CA 1.031 53.077 52.037 0.015 0.000 0.760 24 A CB -0.195 18.822 19.000 0.028 0.000 1.005 24 A HN 2.020 nan 8.150 nan 0.000 0.506 25 N N 1.042 119.741 118.700 -0.002 0.000 2.741 25 N HA -0.193 4.547 4.740 -0.001 0.000 0.250 25 N C 0.847 176.337 175.510 -0.033 0.000 1.115 25 N CA 1.619 54.661 53.050 -0.012 0.000 0.724 25 N CB -1.861 36.631 38.487 0.008 0.000 1.090 25 N HN 1.072 nan 8.380 nan 0.000 0.558 26 T N -3.929 110.595 114.554 -0.050 0.000 3.100 26 T HA 0.238 4.588 4.350 -0.001 0.000 0.253 26 T C 0.758 175.400 174.700 -0.096 0.000 1.118 26 T CA 0.374 62.447 62.100 -0.045 0.000 1.058 26 T CB 0.416 69.273 68.868 -0.019 0.000 0.953 26 T HN 0.035 nan 8.240 nan 0.000 0.515 27 V N 3.641 123.435 119.914 -0.200 0.000 2.313 27 V HA 0.316 4.436 4.120 -0.001 0.000 0.262 27 V C -1.766 174.009 176.094 -0.532 0.000 1.011 27 V CA -1.567 60.469 62.300 -0.441 0.000 0.858 27 V CB 1.311 32.844 31.823 -0.484 0.000 1.104 27 V HN 0.185 nan 8.190 nan 0.000 0.456 28 P HA -0.075 nan 4.420 nan 0.000 0.233 28 P C 0.913 178.182 177.300 -0.052 0.000 1.167 28 P CA 0.802 63.830 63.100 -0.120 0.000 0.770 28 P CB 0.095 31.802 31.700 0.011 0.000 0.837 29 Y N -1.313 119.013 120.300 0.044 0.000 2.482 29 Y HA 0.377 4.926 4.550 -0.001 0.000 0.270 29 Y C 1.146 177.086 175.900 0.067 0.000 1.152 29 Y CA -1.032 57.100 58.100 0.054 0.000 1.292 29 Y CB -1.232 37.255 38.460 0.046 0.000 1.070 29 Y HN -0.163 nan 8.280 nan 0.000 0.528 30 Q N 2.829 122.498 119.800 -0.218 0.000 2.297 30 Q HA 0.404 4.743 4.340 -0.001 0.000 0.267 30 Q C -0.449 175.637 176.000 0.143 0.000 1.006 30 Q CA -0.431 55.351 55.803 -0.035 0.000 0.896 30 Q CB 1.196 29.802 28.738 -0.221 0.000 1.186 30 Q HN 0.355 nan 8.270 nan 0.000 0.392 31 V N 1.094 121.136 119.914 0.213 0.000 2.919 31 V HA 0.812 4.931 4.120 -0.001 0.000 0.316 31 V C -0.600 175.673 176.094 0.300 0.000 1.077 31 V CA -0.743 61.689 62.300 0.219 0.000 0.977 31 V CB 2.008 33.903 31.823 0.119 0.000 1.039 31 V HN 0.737 nan 8.190 nan 0.000 0.441 32 S N 3.349 119.126 115.700 0.129 0.000 2.437 32 S HA 0.680 5.149 4.470 -0.001 0.000 0.305 32 S C -0.594 173.903 174.600 -0.173 0.000 1.109 32 S CA -0.745 57.450 58.200 -0.008 0.000 1.099 32 S CB 0.428 63.416 63.200 -0.355 0.000 1.004 32 S HN 0.770 nan 8.310 nan 0.000 0.475 33 L N 4.934 125.932 121.223 -0.375 0.000 2.276 33 L HA 0.488 4.828 4.340 -0.001 0.000 0.286 33 L C 0.428 176.891 176.870 -0.678 0.000 1.061 33 L CA -0.552 53.947 54.840 -0.570 0.000 0.807 33 L CB 0.858 42.396 42.059 -0.869 0.000 1.177 33 L HN 0.716 nan 8.230 nan 0.000 0.429 38 G N 0.531 109.061 108.800 -0.451 0.000 2.195 38 G HA2 -0.066 3.893 3.960 -0.001 0.000 0.224 38 G HA3 -0.066 3.893 3.960 -0.001 0.000 0.224 38 G C -0.199 174.637 174.900 -0.106 0.000 0.990 38 G CA 0.610 45.567 45.100 -0.240 0.000 0.639 38 G HN 1.972 nan 8.290 nan 0.000 0.514 39 Y N -2.628 117.645 120.300 -0.045 0.000 2.638 39 Y HA 0.653 5.203 4.550 -0.001 0.000 0.334 39 Y C -0.404 175.499 175.900 0.005 0.000 1.182 39 Y CA -1.358 56.722 58.100 -0.033 0.000 1.102 39 Y CB 0.021 38.465 38.460 -0.028 0.000 1.343 39 Y HN 0.452 nan 8.280 nan 0.000 0.463 40 H N 2.608 121.678 119.070 -0.000 0.000 2.964 40 H HA 0.282 4.838 4.556 -0.001 0.000 0.328 40 H C -0.008 175.412 175.328 0.153 0.000 1.030 40 H CA 0.718 56.713 56.048 -0.089 0.000 1.445 40 H CB 0.524 30.171 29.762 -0.192 0.000 1.449 40 H HN 0.672 nan 8.280 nan 0.000 0.581 41 F N 0.939 120.505 119.950 -0.640 0.000 2.880 41 F HA 0.438 4.964 4.527 -0.001 0.000 0.346 41 F C -0.585 174.965 175.800 -0.417 0.000 1.054 41 F CA -0.721 57.068 58.000 -0.353 0.000 1.151 41 F CB 0.014 38.978 39.000 -0.060 0.000 1.066 41 F HN 0.484 nan 8.300 nan 0.000 0.566 42 c N 0.611 118.497 118.600 -1.190 0.000 3.307 42 c HA 0.725 5.295 4.570 -0.001 0.000 0.333 42 c C 0.641 174.534 174.090 -0.328 0.000 1.291 42 c CA -0.616 55.383 56.329 -0.550 0.000 1.273 42 c CB 1.119 43.346 42.510 -0.471 0.000 1.580 42 c HN 0.712 nan 8.230 nan 0.000 0.481 43 G N 0.073 108.887 108.800 0.024 0.000 2.535 43 G HA2 0.783 4.743 3.960 -0.001 0.000 0.303 43 G HA3 0.783 4.743 3.960 -0.001 0.000 0.303 43 G C -0.141 174.786 174.900 0.046 0.000 1.237 43 G CA 0.309 45.504 45.100 0.157 0.000 0.986 43 G HN 1.466 nan 8.290 nan 0.000 0.494 44 G N -1.900 106.964 108.800 0.106 0.000 2.550 44 G HA2 0.523 4.483 3.960 -0.001 0.000 0.293 44 G HA3 0.523 4.483 3.960 -0.001 0.000 0.293 44 G C -1.393 173.597 174.900 0.150 0.000 1.402 44 G CA -0.321 44.836 45.100 0.095 0.000 0.784 44 G HN 0.881 nan 8.290 nan 0.000 0.482 45 S N -0.525 115.269 115.700 0.156 0.000 2.594 45 S HA 0.495 4.965 4.470 -0.001 0.000 0.296 45 S C -0.799 173.908 174.600 0.177 0.000 1.124 45 S CA -0.478 57.846 58.200 0.207 0.000 1.011 45 S CB 1.676 64.984 63.200 0.181 0.000 1.016 45 S HN 0.735 nan 8.310 nan 0.000 0.485 46 L N 4.946 126.288 121.223 0.199 0.000 2.361 46 L HA 0.426 4.765 4.340 -0.001 0.000 0.278 46 L C 0.575 177.533 176.870 0.146 0.000 1.113 46 L CA 0.331 55.270 54.840 0.165 0.000 0.849 46 L CB 0.114 42.268 42.059 0.159 0.000 1.155 46 L HN 0.817 nan 8.230 nan 0.000 0.452 47 I N 0.951 121.603 120.570 0.137 0.000 4.181 47 I HA 0.449 4.619 4.170 -0.001 0.000 0.331 47 I C -0.085 176.092 176.117 0.100 0.000 1.312 47 I CA -0.203 61.156 61.300 0.098 0.000 1.146 47 I CB 0.014 38.059 38.000 0.075 0.000 1.074 47 I HN 0.671 nan 8.210 nan 0.000 0.402 48 N N -0.071 118.714 118.700 0.142 0.000 3.308 48 N HA 0.093 4.832 4.740 -0.001 0.000 0.276 48 N C 0.426 176.015 175.510 0.132 0.000 1.533 48 N CA -0.032 53.096 53.050 0.130 0.000 0.878 48 N CB 0.476 39.045 38.487 0.136 0.000 1.566 48 N HN -0.096 nan 8.380 nan 0.000 0.546 49 S N -1.684 114.079 115.700 0.106 0.000 2.469 49 S HA -0.142 4.327 4.470 -0.001 0.000 0.238 49 S C 0.942 175.570 174.600 0.047 0.000 0.998 49 S CA 1.463 59.706 58.200 0.071 0.000 0.957 49 S CB -0.350 62.882 63.200 0.052 0.000 0.764 49 S HN 0.674 nan 8.310 nan 0.000 0.514 50 Q N -1.109 118.730 119.800 0.064 0.000 2.118 50 Q HA 0.340 4.679 4.340 -0.001 0.000 0.219 50 Q C -1.527 174.306 176.000 -0.279 0.000 0.794 50 Q CA -0.438 55.300 55.803 -0.108 0.000 1.035 50 Q CB 0.747 29.383 28.738 -0.170 0.000 1.177 50 Q HN 0.641 nan 8.270 nan 0.000 0.478 51 W N -0.271 121.032 121.300 0.006 0.000 2.998 51 W HA 0.588 5.247 4.660 -0.001 0.000 0.335 51 W C -0.994 175.535 176.519 0.017 0.000 1.110 51 W CA -0.684 56.662 57.345 0.001 0.000 1.230 51 W CB 1.583 31.032 29.460 -0.020 0.000 1.405 51 W HN -0.318 nan 8.180 nan 0.000 0.493 52 V N 3.457 123.533 119.914 0.271 0.000 2.628 52 V HA 0.591 4.711 4.120 -0.001 0.000 0.306 52 V C -0.875 175.341 176.094 0.202 0.000 1.045 52 V CA -1.152 61.261 62.300 0.188 0.000 0.905 52 V CB 1.838 33.728 31.823 0.112 0.000 0.997 52 V HN 0.323 nan 8.190 nan 0.000 0.436 53 V N 3.851 123.861 119.914 0.159 0.000 2.513 53 V HA 0.855 4.974 4.120 -0.001 0.000 0.299 53 V C -0.080 176.081 176.094 0.111 0.000 1.035 53 V CA 0.393 62.781 62.300 0.146 0.000 0.889 53 V CB 2.031 33.937 31.823 0.137 0.000 0.988 53 V HN 1.031 nan 8.190 nan 0.000 0.440 54 S N 4.302 120.056 115.700 0.090 0.000 2.840 54 S HA 0.887 5.357 4.470 -0.001 0.000 0.307 54 S C -0.442 174.157 174.600 -0.002 0.000 1.180 54 S CA -0.005 58.218 58.200 0.038 0.000 0.846 54 S CB 1.710 64.916 63.200 0.009 0.000 1.233 54 S HN 1.445 nan 8.310 nan 0.000 0.548 55 A N 0.618 123.391 122.820 -0.079 0.000 2.327 55 A HA 0.722 5.042 4.320 -0.001 0.000 0.283 55 A C 1.199 178.660 177.584 -0.205 0.000 1.127 55 A CA 0.182 52.131 52.037 -0.147 0.000 0.810 55 A CB 0.281 19.124 19.000 -0.262 0.000 1.066 55 A HN 1.326 nan 8.150 nan 0.000 0.492 56 A N 1.086 123.725 122.820 -0.302 0.000 1.972 56 A HA -0.161 4.158 4.320 -0.001 0.000 0.219 56 A C 1.750 179.108 177.584 -0.376 0.000 1.169 56 A CA 1.763 53.501 52.037 -0.497 0.000 0.635 56 A CB -0.981 17.279 19.000 -1.232 0.000 0.810 56 A HN 1.091 nan 8.150 nan 0.000 0.446 57 H N -2.057 116.874 119.070 -0.231 0.000 2.561 57 H HA -0.022 4.534 4.556 -0.001 0.000 0.278 57 H C 1.287 176.677 175.328 0.104 0.000 1.014 57 H CA 1.253 57.328 56.048 0.045 0.000 1.211 57 H CB -0.614 29.235 29.762 0.145 0.000 1.365 57 H HN 0.405 nan 8.280 nan 0.000 0.594 58 c N 1.064 119.541 118.600 -0.205 0.000 2.626 58 c HA 0.060 4.630 4.570 -0.001 0.000 0.266 58 c C 0.847 175.007 174.090 0.118 0.000 1.317 58 c CA -0.685 55.642 56.329 -0.004 0.000 1.716 58 c CB -2.164 40.306 42.510 -0.066 0.000 1.819 58 c HN 0.578 nan 8.230 nan 0.000 0.578 59 Y N 4.231 124.536 120.300 0.009 0.000 2.717 59 Y HA 0.308 4.857 4.550 -0.000 0.000 0.330 59 Y C 0.448 176.343 175.900 -0.009 0.000 1.217 59 Y CA 0.466 58.577 58.100 0.019 0.000 1.506 59 Y CB -0.011 38.451 38.460 0.005 0.000 1.268 59 Y HN 0.497 nan 8.280 nan 0.000 0.561 60 K N 2.719 122.431 120.400 -1.148 0.000 2.607 60 K HA 0.592 4.912 4.320 -0.001 0.000 0.287 60 K C -1.255 174.841 176.600 -0.841 0.000 0.996 60 K CA -0.734 54.877 56.287 -1.127 0.000 0.876 60 K CB 0.798 32.896 32.500 -0.670 0.000 1.496 60 K HN 0.576 nan 8.250 nan 0.000 0.415 61 S N -0.565 114.831 115.700 -0.507 0.000 2.632 61 S HA 0.550 5.019 4.470 -0.001 0.000 0.267 61 S C 0.908 175.395 174.600 -0.189 0.000 1.276 61 S CA 0.131 58.200 58.200 -0.219 0.000 0.998 61 S CB 0.691 63.840 63.200 -0.084 0.000 0.953 61 S HN 1.655 nan 8.310 nan 0.000 0.547 62 G N 0.655 109.386 108.800 -0.115 0.000 2.225 62 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.264 62 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.264 62 G C -0.178 174.655 174.900 -0.112 0.000 1.060 62 G CA 0.010 45.045 45.100 -0.107 0.000 0.833 62 G HN 0.800 nan 8.290 nan 0.000 0.498 63 I N 0.166 120.688 120.570 -0.080 0.000 2.441 63 I HA 0.276 4.445 4.170 -0.001 0.000 0.287 63 I C 0.731 176.811 176.117 -0.062 0.000 1.049 63 I CA -0.168 61.112 61.300 -0.033 0.000 1.381 63 I CB 1.467 39.478 38.000 0.019 0.000 1.409 63 I HN 0.280 nan 8.210 nan 0.000 0.523 64 Q N 5.689 125.435 119.800 -0.089 0.000 2.307 64 Q HA 0.438 4.777 4.340 -0.001 0.000 0.262 64 Q C -1.421 174.502 176.000 -0.128 0.000 0.961 64 Q CA -0.707 55.029 55.803 -0.113 0.000 0.882 64 Q CB 1.984 30.625 28.738 -0.162 0.000 1.264 64 Q HN 0.481 nan 8.270 nan 0.000 0.446 65 V N 4.991 124.855 119.914 -0.083 0.000 2.465 65 V HA 0.385 4.504 4.120 -0.001 0.000 0.279 65 V C -0.082 175.992 176.094 -0.033 0.000 1.045 65 V CA -0.284 61.977 62.300 -0.065 0.000 0.938 65 V CB 1.231 33.037 31.823 -0.027 0.000 0.986 65 V HN 0.726 nan 8.190 nan 0.000 0.467 66 R N 5.289 125.760 120.500 -0.049 0.000 2.337 66 R HA 0.547 4.887 4.340 -0.001 0.000 0.319 66 R C -1.154 175.209 176.300 0.104 0.000 0.954 66 R CA -0.716 55.410 56.100 0.043 0.000 0.840 66 R CB 1.247 31.448 30.300 -0.165 0.000 1.164 66 R HN 0.437 nan 8.270 nan 0.000 0.472 70 E N 0.528 120.835 120.200 0.178 0.000 2.301 70 E HA 0.377 4.726 4.350 -0.001 0.000 0.275 70 E C 0.070 176.855 176.600 0.309 0.000 1.030 70 E CA -0.198 56.326 56.400 0.207 0.000 0.852 70 E CB 2.557 32.327 29.700 0.117 0.000 1.060 70 E HN 0.210 nan 8.360 nan 0.000 0.401 71 D N 1.024 121.571 120.400 0.245 0.000 3.061 71 D HA -0.061 4.578 4.640 -0.001 0.000 0.243 71 D C -0.014 176.486 176.300 0.332 0.000 1.572 71 D CA -0.082 54.087 54.000 0.281 0.000 1.269 71 D CB 0.243 41.125 40.800 0.137 0.000 1.023 71 D HN 0.231 nan 8.370 nan 0.000 0.280 72 N N 1.172 119.976 118.700 0.174 0.000 2.405 72 N HA 0.049 4.788 4.740 -0.001 0.000 0.260 72 N C 1.112 176.632 175.510 0.017 0.000 1.152 72 N CA -0.015 53.106 53.050 0.120 0.000 0.948 72 N CB 0.540 39.073 38.487 0.077 0.000 1.111 72 N HN 0.422 nan 8.380 nan 0.000 0.485 73 I N 0.313 120.806 120.570 -0.128 0.000 3.444 73 I HA 0.065 4.235 4.170 -0.001 0.000 0.287 73 I C 0.521 176.551 176.117 -0.145 0.000 1.302 73 I CA 0.490 61.614 61.300 -0.294 0.000 1.368 73 I CB -0.085 37.490 38.000 -0.709 0.000 1.048 73 I HN 0.199 nan 8.210 nan 0.000 0.487 74 N N 0.688 119.353 118.700 -0.060 0.000 2.184 74 N HA 0.272 5.012 4.740 -0.001 0.000 0.206 74 N C -0.430 175.086 175.510 0.010 0.000 1.151 74 N CA 0.269 53.306 53.050 -0.021 0.000 0.878 74 N CB 1.781 40.264 38.487 -0.007 0.000 1.014 74 N HN 0.169 nan 8.380 nan 0.000 0.512 75 V N 1.094 121.021 119.914 0.022 0.000 2.686 75 V HA 0.334 4.453 4.120 -0.001 0.000 0.306 75 V C -0.097 176.023 176.094 0.045 0.000 1.065 75 V CA -0.891 61.428 62.300 0.032 0.000 0.894 75 V CB 2.740 34.581 31.823 0.030 0.000 1.004 75 V HN -0.296 nan 8.190 nan 0.000 0.424 76 V N 4.146 124.085 119.914 0.041 0.000 2.427 76 V HA 0.248 4.368 4.120 -0.001 0.000 0.268 76 V C 0.874 176.970 176.094 0.004 0.000 1.046 76 V CA 0.191 62.505 62.300 0.023 0.000 0.970 76 V CB 0.800 32.624 31.823 0.002 0.000 1.001 76 V HN 1.037 nan 8.190 nan 0.000 0.476 77 E N 3.326 123.528 120.200 0.003 0.000 2.473 77 E HA 0.302 4.652 4.350 -0.001 0.000 0.204 77 E C 1.528 178.122 176.600 -0.010 0.000 0.994 77 E CA 0.627 57.029 56.400 0.004 0.000 0.945 77 E CB 0.954 30.667 29.700 0.022 0.000 0.990 77 E HN 1.021 nan 8.360 nan 0.000 0.493 78 G N 1.417 110.198 108.800 -0.033 0.000 2.229 78 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.189 78 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.189 78 G C 0.566 175.438 174.900 -0.047 0.000 1.000 78 G CA -0.198 44.876 45.100 -0.043 0.000 0.663 78 G HN 0.120 nan 8.290 nan 0.000 0.493 79 N N 0.685 119.363 118.700 -0.037 0.000 2.177 79 N HA 0.183 4.922 4.740 -0.001 0.000 0.218 79 N C -0.014 175.472 175.510 -0.040 0.000 1.182 79 N CA 0.093 53.126 53.050 -0.029 0.000 0.882 79 N CB 0.833 39.319 38.487 -0.002 0.000 1.052 79 N HN 0.505 nan 8.380 nan 0.000 0.519 80 E N 1.167 121.312 120.200 -0.091 0.000 2.383 80 E HA 0.155 4.505 4.350 -0.001 0.000 0.264 80 E C -0.173 176.319 176.600 -0.180 0.000 1.050 80 E CA 0.420 56.745 56.400 -0.124 0.000 0.896 80 E CB 0.799 30.314 29.700 -0.308 0.000 0.982 80 E HN 0.068 nan 8.360 nan 0.000 0.424 81 Q N 1.699 121.461 119.800 -0.064 0.000 2.310 81 Q HA 0.385 4.725 4.340 -0.001 0.000 0.270 81 Q C -1.231 174.870 176.000 0.168 0.000 1.025 81 Q CA -0.648 55.129 55.803 -0.044 0.000 0.772 81 Q CB 1.284 30.024 28.738 0.005 0.000 1.253 81 Q HN 0.359 nan 8.270 nan 0.000 0.450 82 F N 3.343 123.274 119.950 -0.032 0.000 2.388 82 F HA 0.542 5.069 4.527 -0.001 0.000 0.358 82 F C -0.025 175.750 175.800 -0.041 0.000 1.122 82 F CA -1.288 56.687 58.000 -0.042 0.000 1.056 82 F CB 0.642 39.615 39.000 -0.045 0.000 1.155 82 F HN 0.344 nan 8.300 nan 0.000 0.461 83 I N 2.173 122.819 120.570 0.127 0.000 2.478 83 I HA 0.231 4.400 4.170 -0.001 0.000 0.287 83 I C -0.108 176.007 176.117 -0.004 0.000 1.042 83 I CA -0.534 60.791 61.300 0.042 0.000 1.067 83 I CB 2.016 40.025 38.000 0.014 0.000 1.233 83 I HN 0.330 nan 8.210 nan 0.000 0.431 84 S N 3.876 119.565 115.700 -0.018 0.000 2.572 84 S HA 0.402 4.872 4.470 -0.001 0.000 0.279 84 S C 0.426 174.990 174.600 -0.061 0.000 1.341 84 S CA -0.630 57.545 58.200 -0.042 0.000 1.043 84 S CB 1.064 64.240 63.200 -0.039 0.000 0.887 84 S HN 0.689 nan 8.310 nan 0.000 0.516 85 A N 2.019 124.800 122.820 -0.065 0.000 2.425 85 A HA 0.396 4.715 4.320 -0.001 0.000 0.249 85 A C 1.272 178.808 177.584 -0.080 0.000 1.084 85 A CA -0.178 51.810 52.037 -0.083 0.000 0.781 85 A CB 0.136 19.101 19.000 -0.059 0.000 1.019 85 A HN 0.920 nan 8.150 nan 0.000 0.490 86 S N 1.053 116.685 115.700 -0.113 0.000 2.470 86 S HA 0.178 4.647 4.470 -0.001 0.000 0.222 86 S C 0.450 175.010 174.600 -0.067 0.000 1.024 86 S CA 0.629 58.774 58.200 -0.092 0.000 0.931 86 S CB -0.279 62.850 63.200 -0.117 0.000 0.791 86 S HN 0.969 nan 8.310 nan 0.000 0.513 87 K N 0.616 120.967 120.400 -0.081 0.000 2.578 87 K HA 0.535 4.855 4.320 -0.001 0.000 0.269 87 K C -1.416 175.194 176.600 0.017 0.000 0.941 87 K CA -0.597 55.681 56.287 -0.014 0.000 0.847 87 K CB 1.399 33.897 32.500 -0.002 0.000 1.397 87 K HN 0.140 nan 8.250 nan 0.000 0.422 88 S N 1.881 117.645 115.700 0.107 0.000 2.599 88 S HA 0.769 5.238 4.470 -0.001 0.000 0.294 88 S C -0.470 174.249 174.600 0.198 0.000 1.094 88 S CA -0.875 57.430 58.200 0.175 0.000 0.931 88 S CB 0.969 64.307 63.200 0.230 0.000 1.093 88 S HN 0.600 nan 8.310 nan 0.000 0.488 89 I N 1.953 122.666 120.570 0.238 0.000 2.540 89 I HA 0.275 4.444 4.170 -0.001 0.000 0.280 89 I C -0.889 175.397 176.117 0.282 0.000 1.083 89 I CA -0.861 60.581 61.300 0.238 0.000 1.080 89 I CB 1.936 40.090 38.000 0.256 0.000 1.205 89 I HN 0.436 nan 8.210 nan 0.000 0.459 90 V N 4.956 124.967 119.914 0.162 0.000 2.686 90 V HA 0.056 4.176 4.120 -0.001 0.000 0.295 90 V C 0.812 176.985 176.094 0.132 0.000 1.055 90 V CA -0.231 62.132 62.300 0.104 0.000 1.050 90 V CB 0.777 32.582 31.823 -0.030 0.000 0.984 90 V HN 0.608 nan 8.190 nan 0.000 0.482 91 H N 7.787 126.804 119.070 -0.089 0.000 3.064 91 H HA -0.002 4.553 4.556 -0.001 0.000 0.329 91 H C -1.394 173.842 175.328 -0.154 0.000 1.020 91 H CA -0.789 55.023 56.048 -0.393 0.000 1.402 91 H CB 1.495 30.883 29.762 -0.623 0.000 1.379 91 H HN 0.421 nan 8.280 nan 0.000 0.594 92 P HA -0.095 nan 4.420 nan 0.000 0.219 92 P C 0.657 177.961 177.300 0.006 0.000 1.146 92 P CA 1.025 64.013 63.100 -0.187 0.000 0.808 92 P CB 0.392 31.951 31.700 -0.236 0.000 0.779 93 S N -2.029 113.807 115.700 0.226 0.000 2.575 93 S HA 0.095 4.564 4.470 -0.001 0.000 0.237 93 S C 0.221 174.932 174.600 0.185 0.000 0.975 93 S CA -0.620 57.701 58.200 0.202 0.000 0.960 93 S CB -0.809 62.512 63.200 0.202 0.000 0.822 93 S HN 0.094 nan 8.310 nan 0.000 0.472 94 Y N 4.031 124.378 120.300 0.078 0.000 2.717 94 Y HA 0.158 4.708 4.550 0.001 0.000 0.330 94 Y C 0.182 176.076 175.900 -0.010 0.000 1.217 94 Y CA -0.288 57.814 58.100 0.003 0.000 1.506 94 Y CB 0.180 38.644 38.460 0.006 0.000 1.268 94 Y HN 0.089 nan 8.280 nan 0.000 0.561 95 N N 3.691 122.067 118.700 -0.541 0.000 2.479 95 N HA 0.078 4.818 4.740 -0.001 0.000 0.261 95 N C 0.143 175.108 175.510 -0.907 0.000 0.979 95 N CA 0.262 52.961 53.050 -0.585 0.000 0.930 95 N CB 1.440 39.761 38.487 -0.277 0.000 1.172 95 N HN 0.766 nan 8.380 nan 0.000 0.499 96 S N 3.025 118.177 115.700 -0.912 0.000 2.522 96 S HA -0.007 4.462 4.470 -0.001 0.000 0.227 96 S C 1.113 175.533 174.600 -0.301 0.000 0.986 96 S CA 0.377 58.217 58.200 -0.600 0.000 0.929 96 S CB 0.067 63.110 63.200 -0.262 0.000 0.769 96 S HN 0.494 nan 8.310 nan 0.000 0.529 97 N N 2.255 120.786 118.700 -0.282 0.000 2.173 97 N HA -0.037 4.702 4.740 -0.001 0.000 0.184 97 N C 1.950 177.298 175.510 -0.270 0.000 1.025 97 N CA 2.056 54.972 53.050 -0.223 0.000 0.852 97 N CB -0.768 37.614 38.487 -0.175 0.000 0.998 97 N HN 0.801 nan 8.380 nan 0.000 0.427 98 T N -1.465 112.924 114.554 -0.275 0.000 3.057 98 T HA 0.245 4.594 4.350 -0.001 0.000 0.254 98 T C 1.069 175.560 174.700 -0.348 0.000 1.094 98 T CA -0.060 61.863 62.100 -0.295 0.000 1.088 98 T CB 0.027 68.779 68.868 -0.193 0.000 0.934 98 T HN 0.193 nan 8.240 nan 0.000 0.497 99 L N -0.092 120.965 121.223 -0.276 0.000 4.429 99 L HA -0.178 4.162 4.340 -0.001 0.000 0.422 99 L C 0.161 177.058 176.870 0.045 0.000 1.149 99 L CA 0.164 54.951 54.840 -0.089 0.000 0.972 99 L CB -2.531 39.409 42.059 -0.199 0.000 2.059 99 L HN 0.372 nan 8.230 nan 0.000 0.870 100 N N 2.204 120.890 118.700 -0.023 0.000 2.492 100 N HA 0.112 4.852 4.740 -0.001 0.000 0.262 100 N C 0.715 176.276 175.510 0.085 0.000 1.202 100 N CA 0.660 53.734 53.050 0.039 0.000 0.926 100 N CB 0.279 38.763 38.487 -0.005 0.000 1.078 100 N HN 0.256 nan 8.380 nan 0.000 0.454 101 N N 1.065 119.806 118.700 0.069 0.000 2.780 101 N HA -0.216 4.524 4.740 -0.001 0.000 0.247 101 N C -1.322 174.153 175.510 -0.059 0.000 1.076 101 N CA 0.398 53.390 53.050 -0.097 0.000 0.688 101 N CB -1.144 37.199 38.487 -0.241 0.000 0.957 101 N HN 0.648 nan 8.380 nan 0.000 0.551 102 D N 1.353 121.759 120.400 0.011 0.000 2.608 102 D HA 0.434 5.074 4.640 -0.001 0.000 0.224 102 D C -0.021 176.180 176.300 -0.166 0.000 1.123 102 D CA 0.060 54.064 54.000 0.006 0.000 1.030 102 D CB -0.206 40.714 40.800 0.200 0.000 1.093 102 D HN 0.506 nan 8.370 nan 0.000 0.497 103 I N 2.418 122.817 120.570 -0.285 0.000 2.752 103 I HA 0.386 4.555 4.170 -0.001 0.000 0.295 103 I C -1.384 174.693 176.117 -0.066 0.000 1.219 103 I CA -0.814 60.359 61.300 -0.212 0.000 1.030 103 I CB 1.439 39.189 38.000 -0.417 0.000 1.259 103 I HN 0.172 nan 8.210 nan 0.000 0.423 104 M N 6.247 125.896 119.600 0.082 0.000 2.618 104 M HA 0.626 5.106 4.480 -0.001 0.000 0.281 104 M C -2.220 174.250 176.300 0.283 0.000 1.267 104 M CA -0.891 54.549 55.300 0.232 0.000 0.845 104 M CB 2.450 35.132 32.600 0.136 0.000 1.732 104 M HN 0.416 nan 8.290 nan 0.000 0.461 105 L N 1.969 123.385 121.223 0.321 0.000 2.346 105 L HA 0.708 5.048 4.340 -0.001 0.000 0.274 105 L C -1.192 175.883 176.870 0.342 0.000 1.007 105 L CA -0.742 54.279 54.840 0.303 0.000 0.818 105 L CB 2.359 44.528 42.059 0.182 0.000 1.284 105 L HN 0.675 nan 8.230 nan 0.000 0.424 106 I N 2.706 123.463 120.570 0.312 0.000 2.466 106 I HA 0.345 4.515 4.170 -0.001 0.000 0.289 106 I C -0.417 175.641 176.117 -0.098 0.000 1.026 106 I CA -0.603 60.769 61.300 0.121 0.000 1.078 106 I CB 2.070 40.112 38.000 0.069 0.000 1.249 106 I HN 0.480 nan 8.210 nan 0.000 0.429 107 K N 6.847 126.968 120.400 -0.465 0.000 2.183 107 K HA 0.570 4.889 4.320 -0.001 0.000 0.274 107 K C -0.893 175.417 176.600 -0.483 0.000 1.009 107 K CA -0.592 55.108 56.287 -0.978 0.000 0.888 107 K CB 1.067 32.761 32.500 -1.343 0.000 1.078 107 K HN 0.547 nan 8.250 nan 0.000 0.459 108 L N 4.796 125.767 121.223 -0.421 0.000 2.397 108 L HA 0.158 4.497 4.340 -0.001 0.000 0.271 108 L C 1.384 178.131 176.870 -0.206 0.000 1.148 108 L CA -0.198 54.503 54.840 -0.232 0.000 0.825 108 L CB 0.833 42.797 42.059 -0.158 0.000 1.117 108 L HN 0.715 nan 8.230 nan 0.000 0.456 109 K N 0.850 121.171 120.400 -0.132 0.000 2.147 109 K HA -0.074 4.246 4.320 -0.001 0.000 0.205 109 K C 0.522 177.073 176.600 -0.082 0.000 1.049 109 K CA 1.014 57.241 56.287 -0.100 0.000 0.936 109 K CB 0.100 32.561 32.500 -0.066 0.000 0.722 109 K HN 0.781 nan 8.250 nan 0.000 0.446 110 S N -0.985 114.672 115.700 -0.072 0.000 2.595 110 S HA 0.645 5.115 4.470 -0.001 0.000 0.281 110 S C -0.772 173.798 174.600 -0.051 0.000 1.117 110 S CA -1.213 56.956 58.200 -0.051 0.000 0.873 110 S CB 2.065 65.246 63.200 -0.031 0.000 1.108 110 S HN 0.104 nan 8.310 nan 0.000 0.477 111 A N 1.280 124.079 122.820 -0.034 0.000 2.440 111 A HA 0.680 5.000 4.320 -0.001 0.000 0.251 111 A C 0.791 178.371 177.584 -0.007 0.000 1.089 111 A CA -0.092 51.933 52.037 -0.020 0.000 0.779 111 A CB -0.617 18.381 19.000 -0.004 0.000 1.022 111 A HN 1.663 nan 8.150 nan 0.000 0.492 112 A N 2.588 125.410 122.820 0.003 0.000 2.445 112 A HA 0.476 4.795 4.320 -0.001 0.000 0.242 112 A C 0.699 178.293 177.584 0.016 0.000 1.075 112 A CA 0.011 52.057 52.037 0.014 0.000 0.777 112 A CB -0.064 18.954 19.000 0.030 0.000 1.013 112 A HN 0.941 nan 8.150 nan 0.000 0.493 113 S N 1.621 117.329 115.700 0.012 0.000 2.416 113 S HA 0.411 4.880 4.470 -0.001 0.000 0.287 113 S C -0.181 174.431 174.600 0.019 0.000 1.139 113 S CA -0.244 57.963 58.200 0.012 0.000 1.058 113 S CB -0.130 63.072 63.200 0.002 0.000 0.967 113 S HN 0.481 nan 8.310 nan 0.000 0.495 114 L N 4.725 125.963 121.223 0.025 0.000 2.312 114 L HA 0.555 4.894 4.340 -0.001 0.000 0.281 114 L C 0.214 177.100 176.870 0.026 0.000 1.070 114 L CA -0.508 54.352 54.840 0.032 0.000 0.805 114 L CB 0.628 42.711 42.059 0.040 0.000 1.174 114 L HN 0.742 nan 8.230 nan 0.000 0.434 115 N N -1.029 117.688 118.700 0.028 0.000 3.378 115 N HA 0.155 4.895 4.740 -0.001 0.000 0.294 115 N C 0.294 175.821 175.510 0.028 0.000 1.544 115 N CA -0.274 52.790 53.050 0.023 0.000 0.872 115 N CB 0.546 39.043 38.487 0.016 0.000 1.670 115 N HN 0.322 nan 8.380 nan 0.000 0.551 116 S N -0.346 115.369 115.700 0.024 0.000 2.383 116 S HA -0.156 4.313 4.470 -0.001 0.000 0.229 116 S C 1.381 175.998 174.600 0.029 0.000 1.030 116 S CA 0.875 59.092 58.200 0.027 0.000 1.002 116 S CB -0.498 62.715 63.200 0.021 0.000 0.829 116 S HN 0.557 nan 8.310 nan 0.000 0.467 117 R N 0.276 120.789 120.500 0.023 0.000 2.210 117 R HA 0.280 4.620 4.340 -0.001 0.000 0.203 117 R C -0.457 175.858 176.300 0.024 0.000 1.010 117 R CA 0.389 56.501 56.100 0.018 0.000 1.008 117 R CB 0.181 30.490 30.300 0.015 0.000 0.923 117 R HN 0.277 nan 8.270 nan 0.000 0.469 118 V N 0.963 120.898 119.914 0.035 0.000 2.409 118 V HA 0.642 4.761 4.120 -0.001 0.000 0.290 118 V C -0.718 175.413 176.094 0.063 0.000 1.017 118 V CA -0.762 61.567 62.300 0.048 0.000 0.841 118 V CB 1.441 33.290 31.823 0.044 0.000 1.003 118 V HN 0.194 nan 8.190 nan 0.000 0.426 119 A N 3.438 126.312 122.820 0.091 0.000 2.574 119 A HA 0.877 5.196 4.320 -0.001 0.000 0.297 119 A C -0.143 177.532 177.584 0.152 0.000 1.062 119 A CA -0.370 51.731 52.037 0.108 0.000 0.686 119 A CB 1.930 20.996 19.000 0.110 0.000 1.285 119 A HN 0.979 nan 8.150 nan 0.000 0.403 120 S N 0.422 116.195 115.700 0.121 0.000 2.603 120 S HA 0.623 5.093 4.470 -0.001 0.000 0.268 120 S C -0.080 174.577 174.600 0.094 0.000 1.317 120 S CA -0.222 58.049 58.200 0.118 0.000 1.012 120 S CB 0.819 64.070 63.200 0.084 0.000 0.926 120 S HN 1.277 nan 8.310 nan 0.000 0.539 121 I N 1.161 121.745 120.570 0.023 0.000 2.441 121 I HA 0.418 4.587 4.170 -0.001 0.000 0.295 121 I C -0.025 176.042 176.117 -0.083 0.000 0.994 121 I CA -0.149 61.067 61.300 -0.140 0.000 1.144 121 I CB 1.758 39.449 38.000 -0.515 0.000 1.314 121 I HN 0.784 nan 8.210 nan 0.000 0.445 122 S N 6.663 122.315 115.700 -0.080 0.000 2.562 122 S HA 0.373 4.842 4.470 -0.001 0.000 0.281 122 S C -0.011 174.560 174.600 -0.048 0.000 1.333 122 S CA -0.428 57.744 58.200 -0.047 0.000 1.052 122 S CB 0.172 63.348 63.200 -0.039 0.000 0.884 122 S HN 0.459 nan 8.310 nan 0.000 0.506 123 L N 4.276 125.486 121.223 -0.021 0.000 2.436 123 L HA 0.331 4.670 4.340 -0.001 0.000 0.265 123 L C -1.873 174.993 176.870 -0.006 0.000 1.168 123 L CA -1.940 52.898 54.840 -0.004 0.000 0.815 123 L CB 0.016 42.082 42.059 0.011 0.000 1.109 123 L HN 0.383 nan 8.230 nan 0.000 0.462 124 P HA 0.138 nan 4.420 nan 0.000 0.274 124 P C -0.579 176.720 177.300 -0.002 0.000 1.231 124 P CA -0.387 62.710 63.100 -0.005 0.000 0.790 124 P CB 0.804 32.504 31.700 -0.000 0.000 0.951 128 c N 2.183 120.756 118.600 -0.045 0.000 2.657 128 c HA 0.782 5.352 4.570 -0.001 0.000 0.404 128 c C 1.519 175.549 174.090 -0.100 0.000 1.291 128 c CA 0.350 56.637 56.329 -0.070 0.000 2.218 128 c CB -0.207 42.265 42.510 -0.063 0.000 2.687 128 c HN 1.120 nan 8.230 nan 0.000 0.634 129 A N 3.025 125.750 122.820 -0.158 0.000 2.286 129 A HA 0.623 4.942 4.320 -0.001 0.000 0.286 129 A C 0.326 177.795 177.584 -0.191 0.000 1.097 129 A CA -0.077 51.852 52.037 -0.181 0.000 0.821 129 A CB 0.346 19.204 19.000 -0.237 0.000 1.076 129 A HN 0.886 nan 8.150 nan 0.000 0.490 133 G N 0.555 109.316 108.800 -0.065 0.000 2.234 133 G HA2 -0.097 3.862 3.960 -0.001 0.000 0.235 133 G HA3 -0.097 3.862 3.960 -0.001 0.000 0.235 133 G C 0.533 175.397 174.900 -0.060 0.000 0.997 133 G CA 0.580 45.646 45.100 -0.056 0.000 0.623 133 G HN 1.738 nan 8.290 nan 0.000 0.514 134 T N 1.607 116.116 114.554 -0.076 0.000 2.853 134 T HA 0.420 4.769 4.350 -0.001 0.000 0.298 134 T C 0.353 175.013 174.700 -0.067 0.000 0.978 134 T CA 0.595 62.651 62.100 -0.073 0.000 1.152 134 T CB 1.458 70.266 68.868 -0.100 0.000 0.914 134 T HN 0.499 nan 8.240 nan 0.000 0.539 135 Q N 2.010 121.785 119.800 -0.042 0.000 2.286 135 Q HA 0.394 4.733 4.340 -0.001 0.000 0.257 135 Q C -0.975 175.013 176.000 -0.020 0.000 0.941 135 Q CA -0.160 55.628 55.803 -0.025 0.000 0.912 135 Q CB 0.346 29.087 28.738 0.004 0.000 1.192 135 Q HN 0.797 nan 8.270 nan 0.000 0.410 136 c N 2.789 121.379 118.600 -0.016 0.000 2.913 136 c HA 0.685 5.254 4.570 -0.001 0.000 0.322 136 c C -1.091 173.012 174.090 0.022 0.000 1.292 136 c CA -0.996 55.327 56.329 -0.010 0.000 1.649 136 c CB 1.210 43.695 42.510 -0.042 0.000 2.139 136 c HN 0.852 nan 8.230 nan 0.000 0.475 137 L N 2.187 123.431 121.223 0.035 0.000 2.305 137 L HA 0.709 5.049 4.340 -0.001 0.000 0.284 137 L C -0.840 176.052 176.870 0.036 0.000 1.013 137 L CA 0.029 54.904 54.840 0.059 0.000 0.819 137 L CB 0.408 42.524 42.059 0.095 0.000 1.227 137 L HN 0.565 nan 8.230 nan 0.000 0.417 138 I N 4.180 124.756 120.570 0.011 0.000 2.441 138 I HA 0.633 4.803 4.170 -0.001 0.000 0.295 138 I C -0.302 175.792 176.117 -0.039 0.000 0.994 138 I CA -0.373 60.926 61.300 -0.002 0.000 1.144 138 I CB 1.962 39.960 38.000 -0.004 0.000 1.314 138 I HN 0.729 nan 8.210 nan 0.000 0.445 139 S N 3.275 118.946 115.700 -0.049 0.000 2.588 139 S HA 1.007 5.476 4.470 -0.001 0.000 0.275 139 S C -0.525 173.971 174.600 -0.173 0.000 1.130 139 S CA -0.718 57.382 58.200 -0.168 0.000 0.855 139 S CB 2.520 65.576 63.200 -0.239 0.000 1.116 139 S HN 1.134 nan 8.310 nan 0.000 0.472 140 G N -0.235 108.370 108.800 -0.325 0.000 2.313 140 G HA2 0.374 4.333 3.960 -0.001 0.000 0.296 140 G HA3 0.374 4.333 3.960 -0.001 0.000 0.296 140 G C -1.437 173.240 174.900 -0.370 0.000 1.356 140 G CA -0.806 44.121 45.100 -0.288 0.000 0.833 140 G HN 0.648 nan 8.290 nan 0.000 0.552 141 W N 1.222 122.483 121.300 -0.066 0.000 3.067 141 W HA 0.403 5.063 4.660 -0.001 0.000 0.417 141 W C 1.029 177.574 176.519 0.044 0.000 1.029 141 W CA -0.074 57.190 57.345 -0.135 0.000 1.992 141 W CB 0.867 30.033 29.460 -0.489 0.000 1.122 141 W HN 0.798 nan 8.180 nan 0.000 0.681 142 G N 1.107 110.073 108.800 0.277 0.000 2.588 142 G HA2 -0.040 3.919 3.960 -0.001 0.000 0.278 142 G HA3 -0.040 3.919 3.960 -0.001 0.000 0.278 142 G C -0.007 174.924 174.900 0.052 0.000 1.307 142 G CA -0.439 44.849 45.100 0.313 0.000 1.016 142 G HN -0.061 nan 8.290 nan 0.000 0.503 143 N N -0.811 117.773 118.700 -0.194 0.000 2.407 143 N HA 0.005 4.744 4.740 -0.001 0.000 0.250 143 N C 1.428 176.802 175.510 -0.226 0.000 1.236 143 N CA 0.767 53.481 53.050 -0.561 0.000 0.879 143 N CB 0.962 39.147 38.487 -0.502 0.000 1.088 143 N HN 0.466 nan 8.380 nan 0.000 0.450 144 T N -0.721 113.707 114.554 -0.211 0.000 3.069 144 T HA 0.263 4.612 4.350 -0.001 0.000 0.252 144 T C 0.250 174.902 174.700 -0.080 0.000 1.053 144 T CA 0.078 62.115 62.100 -0.105 0.000 0.964 144 T CB 0.051 68.874 68.868 -0.075 0.000 1.005 144 T HN 0.345 nan 8.240 nan 0.000 0.532 145 K N 1.262 121.603 120.400 -0.099 0.000 2.259 145 K HA 0.464 4.784 4.320 -0.001 0.000 0.252 145 K C 0.717 177.294 176.600 -0.040 0.000 0.936 145 K CA -0.333 55.919 56.287 -0.058 0.000 0.810 145 K CB 1.971 34.438 32.500 -0.055 0.000 1.143 145 K HN 0.122 nan 8.250 nan 0.000 0.427 146 S N -0.089 115.601 115.700 -0.017 0.000 2.470 146 S HA 0.037 4.507 4.470 -0.001 0.000 0.225 146 S C 0.495 175.098 174.600 0.004 0.000 1.006 146 S CA 0.048 58.248 58.200 -0.001 0.000 0.934 146 S CB 0.229 63.433 63.200 0.007 0.000 0.778 146 S HN 0.324 nan 8.310 nan 0.000 0.517 147 S N 0.976 116.675 115.700 -0.001 0.000 2.605 147 S HA 0.730 5.199 4.470 -0.001 0.000 0.308 147 S C 0.294 174.894 174.600 0.001 0.000 1.113 147 S CA -0.275 57.928 58.200 0.005 0.000 1.049 147 S CB 1.165 64.370 63.200 0.007 0.000 1.001 147 S HN 1.056 nan 8.310 nan 0.000 0.480 148 G N 2.506 111.310 108.800 0.007 0.000 2.681 148 G HA2 -0.084 3.875 3.960 -0.001 0.000 0.220 148 G HA3 -0.084 3.875 3.960 -0.001 0.000 0.220 148 G C -0.721 174.174 174.900 -0.008 0.000 1.353 148 G CA -0.467 44.639 45.100 0.009 0.000 0.872 148 G HN 0.884 nan 8.290 nan 0.000 0.557 149 T N -0.099 114.451 114.554 -0.008 0.000 3.071 149 T HA 0.668 5.017 4.350 -0.001 0.000 0.311 149 T C -0.704 173.972 174.700 -0.040 0.000 1.042 149 T CA 0.412 62.491 62.100 -0.035 0.000 1.028 149 T CB 1.671 70.588 68.868 0.082 0.000 1.068 149 T HN 1.557 nan 8.240 nan 0.000 0.451 150 S N 2.447 118.047 115.700 -0.166 0.000 2.649 150 S HA 0.600 5.070 4.470 -0.001 0.000 0.274 150 S C -1.875 172.590 174.600 -0.226 0.000 1.176 150 S CA -0.594 57.554 58.200 -0.085 0.000 0.988 150 S CB 0.521 63.693 63.200 -0.046 0.000 1.071 150 S HN 0.552 nan 8.310 nan 0.000 0.478 151 Y N 4.710 125.041 120.300 0.053 0.000 2.328 151 Y HA 0.443 4.993 4.550 -0.001 0.000 0.337 151 Y C -1.320 174.620 175.900 0.067 0.000 1.008 151 Y CA -1.632 56.510 58.100 0.069 0.000 1.129 151 Y CB 1.459 39.967 38.460 0.080 0.000 1.185 151 Y HN 0.533 nan 8.280 nan 0.000 0.476 152 P HA 0.059 nan 4.420 nan 0.000 0.258 152 P C -0.067 177.317 177.300 0.140 0.000 1.416 152 P CA 0.209 63.382 63.100 0.121 0.000 0.927 152 P CB 0.428 32.169 31.700 0.068 0.000 1.444 153 D N -0.284 120.214 120.400 0.163 0.000 7.067 153 D HA -0.220 4.419 4.640 -0.001 0.000 0.205 153 D C 1.078 177.544 176.300 0.276 0.000 2.121 153 D CA 1.829 55.926 54.000 0.163 0.000 0.378 153 D CB -1.118 39.736 40.800 0.091 0.000 0.294 153 D HN 0.332 nan 8.370 nan 0.000 1.146 154 V N -1.923 118.134 119.914 0.238 0.000 2.834 154 V HA 0.543 4.662 4.120 -0.001 0.000 0.313 154 V C 0.270 176.395 176.094 0.053 0.000 1.060 154 V CA -1.271 61.167 62.300 0.230 0.000 0.989 154 V CB 1.929 33.811 31.823 0.099 0.000 1.041 154 V HN 0.029 nan 8.190 nan 0.000 0.459 155 L N 3.403 124.535 121.223 -0.151 0.000 2.453 155 L HA 0.400 4.740 4.340 -0.001 0.000 0.272 155 L C 0.221 176.817 176.870 -0.457 0.000 1.182 155 L CA 0.667 55.068 54.840 -0.732 0.000 0.858 155 L CB -0.028 41.575 42.059 -0.759 0.000 1.120 155 L HN 0.760 nan 8.230 nan 0.000 0.474 156 K N 3.968 124.078 120.400 -0.484 0.000 2.156 156 K HA 0.558 4.878 4.320 -0.001 0.000 0.250 156 K C -1.093 175.245 176.600 -0.436 0.000 0.955 156 K CA -0.442 55.620 56.287 -0.374 0.000 0.855 156 K CB 1.702 34.056 32.500 -0.244 0.000 1.101 156 K HN 0.601 nan 8.250 nan 0.000 0.434 157 c N 1.443 119.699 118.600 -0.573 0.000 2.802 157 c HA 0.664 5.233 4.570 -0.001 0.000 0.307 157 c C -1.161 172.636 174.090 -0.488 0.000 1.222 157 c CA -0.809 55.142 56.329 -0.630 0.000 1.580 157 c CB 1.500 43.386 42.510 -1.041 0.000 2.119 157 c HN 0.755 nan 8.230 nan 0.000 0.479 158 L N 2.668 123.803 121.223 -0.146 0.000 2.505 158 L HA 0.522 4.861 4.340 -0.001 0.000 0.266 158 L C -0.926 176.046 176.870 0.170 0.000 0.954 158 L CA -0.170 54.725 54.840 0.092 0.000 0.852 158 L CB 1.180 43.290 42.059 0.086 0.000 1.282 158 L HN 0.618 nan 8.230 nan 0.000 0.403 159 K N 4.077 124.637 120.400 0.266 0.000 2.227 159 K HA 0.853 5.173 4.320 -0.001 0.000 0.280 159 K C -0.846 175.897 176.600 0.238 0.000 1.041 159 K CA -0.294 56.115 56.287 0.204 0.000 0.905 159 K CB 1.495 34.101 32.500 0.178 0.000 1.068 159 K HN 0.730 nan 8.250 nan 0.000 0.470 160 A N 4.318 127.217 122.820 0.131 0.000 2.574 160 A HA 0.585 4.905 4.320 -0.001 0.000 0.297 160 A C -2.853 174.672 177.584 -0.098 0.000 1.062 160 A CA -1.483 50.566 52.037 0.019 0.000 0.686 160 A CB 1.649 20.662 19.000 0.021 0.000 1.285 160 A HN 0.427 nan 8.150 nan 0.000 0.403 161 P HA 0.503 nan 4.420 nan 0.000 0.286 161 P C -0.497 176.730 177.300 -0.123 0.000 1.261 161 P CA -0.333 62.675 63.100 -0.153 0.000 0.821 161 P CB 0.864 32.464 31.700 -0.167 0.000 1.013 162 I N 2.285 122.807 120.570 -0.080 0.000 2.648 162 I HA 0.047 4.217 4.170 -0.001 0.000 0.284 162 I C 0.887 176.989 176.117 -0.026 0.000 1.153 162 I CA 0.041 61.322 61.300 -0.031 0.000 1.426 162 I CB -0.041 37.868 38.000 -0.152 0.000 1.381 162 I HN 0.128 nan 8.210 nan 0.000 0.571 163 L N 5.156 126.400 121.223 0.036 0.000 2.375 163 L HA 0.324 4.664 4.340 -0.001 0.000 0.268 163 L C 0.656 177.546 176.870 0.033 0.000 1.058 163 L CA -0.676 54.175 54.840 0.019 0.000 0.803 163 L CB 1.531 43.610 42.059 0.033 0.000 1.212 163 L HN 0.694 nan 8.230 nan 0.000 0.451 164 S N -1.009 114.701 115.700 0.017 0.000 2.563 164 S HA -0.075 4.395 4.470 -0.001 0.000 0.284 164 S C 0.633 175.260 174.600 0.045 0.000 1.331 164 S CA -0.315 57.897 58.200 0.020 0.000 1.047 164 S CB 0.953 64.160 63.200 0.011 0.000 0.859 164 S HN 0.763 nan 8.310 nan 0.000 0.514 165 D N 2.067 122.494 120.400 0.046 0.000 2.133 165 D HA -0.187 4.452 4.640 -0.001 0.000 0.195 165 D C 2.180 178.514 176.300 0.057 0.000 0.997 165 D CA 2.158 56.196 54.000 0.062 0.000 0.840 165 D CB -0.372 40.460 40.800 0.053 0.000 0.947 165 D HN 0.711 nan 8.370 nan 0.000 0.452 166 S N -0.622 115.102 115.700 0.039 0.000 2.368 166 S HA -0.214 4.256 4.470 -0.001 0.000 0.225 166 S C 2.167 176.788 174.600 0.035 0.000 1.030 166 S CA 1.654 59.874 58.200 0.034 0.000 0.999 166 S CB -0.935 62.278 63.200 0.023 0.000 0.844 166 S HN 0.363 nan 8.310 nan 0.000 0.459 167 S N 0.667 116.385 115.700 0.031 0.000 2.383 167 S HA -0.110 4.359 4.470 -0.001 0.000 0.227 167 S C 2.136 176.758 174.600 0.038 0.000 1.026 167 S CA 0.768 58.983 58.200 0.024 0.000 0.981 167 S CB -1.375 61.834 63.200 0.016 0.000 0.818 167 S HN 0.688 nan 8.310 nan 0.000 0.472 168 c N 2.221 120.862 118.600 0.068 0.000 2.432 168 c HA 0.053 4.622 4.570 -0.001 0.000 0.277 168 c C 2.724 176.899 174.090 0.142 0.000 1.249 168 c CA 1.169 57.565 56.329 0.112 0.000 1.725 168 c CB -1.196 41.387 42.510 0.121 0.000 2.028 168 c HN 0.652 nan 8.230 nan 0.000 0.477 169 K N 0.455 120.922 120.400 0.112 0.000 2.097 169 K HA -0.088 4.232 4.320 -0.001 0.000 0.205 169 K C 2.221 178.873 176.600 0.086 0.000 1.050 169 K CA 1.703 58.059 56.287 0.116 0.000 0.938 169 K CB -0.222 32.331 32.500 0.087 0.000 0.718 169 K HN 0.436 nan 8.250 nan 0.000 0.442 170 S N 0.902 116.631 115.700 0.048 0.000 2.383 170 S HA -0.117 4.353 4.470 -0.001 0.000 0.227 170 S C 2.084 176.669 174.600 -0.025 0.000 1.026 170 S CA 1.151 59.361 58.200 0.015 0.000 0.981 170 S CB -0.127 63.075 63.200 0.004 0.000 0.818 170 S HN 0.427 nan 8.310 nan 0.000 0.472 171 A N 0.012 122.793 122.820 -0.066 0.000 1.930 171 A HA 0.038 4.357 4.320 -0.001 0.000 0.217 171 A C 0.412 177.759 177.584 -0.394 0.000 1.175 171 A CA 0.996 52.877 52.037 -0.260 0.000 0.627 171 A CB -0.278 18.513 19.000 -0.349 0.000 0.815 171 A HN 0.529 nan 8.150 nan 0.000 0.443 172 Y N -0.534 119.801 120.300 0.059 0.000 2.511 172 Y HA 0.336 4.885 4.550 -0.002 0.000 0.356 172 Y C -2.728 173.238 175.900 0.109 0.000 1.002 172 Y CA -3.398 54.772 58.100 0.117 0.000 1.127 172 Y CB 0.317 38.890 38.460 0.187 0.000 1.137 172 Y HN 0.093 nan 8.280 nan 0.000 0.652 173 P HA 0.074 nan 4.420 nan 0.000 0.262 173 P C 1.056 178.432 177.300 0.126 0.000 1.182 173 P CA 1.521 64.692 63.100 0.119 0.000 0.761 173 P CB 0.760 32.502 31.700 0.071 0.000 0.795 174 G N 2.934 111.795 108.800 0.102 0.000 2.162 174 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.260 174 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.260 174 G C 0.651 175.600 174.900 0.082 0.000 0.976 174 G CA 0.406 45.552 45.100 0.076 0.000 0.655 174 G HN 0.582 nan 8.290 nan 0.000 0.533 175 Q N -1.078 118.808 119.800 0.145 0.000 2.245 175 Q HA 0.364 4.704 4.340 -0.001 0.000 0.250 175 Q C 0.597 176.731 176.000 0.224 0.000 0.830 175 Q CA -0.139 55.757 55.803 0.156 0.000 0.950 175 Q CB 1.138 30.022 28.738 0.244 0.000 1.124 175 Q HN 0.483 nan 8.270 nan 0.000 0.502 176 I N 2.682 123.380 120.570 0.214 0.000 2.304 176 I HA 0.173 4.343 4.170 -0.001 0.000 0.291 176 I C 0.775 176.973 176.117 0.135 0.000 1.018 176 I CA 0.003 61.422 61.300 0.198 0.000 1.260 176 I CB 0.704 38.806 38.000 0.171 0.000 1.390 176 I HN 0.077 nan 8.210 nan 0.000 0.475 177 T N 1.562 116.194 114.554 0.131 0.000 2.897 177 T HA 0.217 4.567 4.350 -0.001 0.000 0.278 177 T C 1.270 176.026 174.700 0.094 0.000 0.981 177 T CA -0.186 61.970 62.100 0.093 0.000 0.973 177 T CB 1.182 70.097 68.868 0.077 0.000 1.092 177 T HN 0.584 nan 8.240 nan 0.000 0.543 178 S N 0.229 115.969 115.700 0.067 0.000 2.547 178 S HA -0.058 4.411 4.470 -0.001 0.000 0.235 178 S C 0.970 175.614 174.600 0.073 0.000 0.980 178 S CA 0.228 58.464 58.200 0.059 0.000 0.941 178 S CB -0.654 62.561 63.200 0.026 0.000 0.763 178 S HN 0.711 nan 8.310 nan 0.000 0.532 179 N N 0.784 119.544 118.700 0.099 0.000 2.251 179 N HA 0.378 5.118 4.740 -0.001 0.000 0.217 179 N C -0.491 175.144 175.510 0.208 0.000 1.124 179 N CA 0.220 53.361 53.050 0.152 0.000 0.843 179 N CB 0.344 38.938 38.487 0.178 0.000 1.024 179 N HN 0.523 nan 8.380 nan 0.000 0.501 180 M N 0.305 120.015 119.600 0.183 0.000 2.572 180 M HA 0.467 4.947 4.480 -0.001 0.000 0.299 180 M C -1.252 175.176 176.300 0.213 0.000 1.205 180 M CA -1.023 54.363 55.300 0.143 0.000 0.876 180 M CB 2.582 35.248 32.600 0.111 0.000 1.728 180 M HN -0.039 nan 8.290 nan 0.000 0.458 181 F N -1.021 118.973 119.950 0.074 0.000 2.626 181 F HA 0.887 5.413 4.527 -0.002 0.000 0.311 181 F C -1.247 174.599 175.800 0.077 0.000 1.088 181 F CA -1.063 56.975 58.000 0.064 0.000 0.949 181 F CB 0.760 39.797 39.000 0.060 0.000 1.322 181 F HN 0.523 nan 8.300 nan 0.000 0.461 182 c N 0.939 119.691 118.600 0.254 0.000 2.380 182 c HA 0.975 5.545 4.570 -0.001 0.000 0.393 182 c C 1.031 175.315 174.090 0.323 0.000 1.284 182 c CA 0.630 57.063 56.329 0.173 0.000 2.033 182 c CB 0.557 43.135 42.510 0.115 0.000 2.165 182 c HN 1.515 nan 8.230 nan 0.000 0.540 183 G N 0.106 108.839 108.800 -0.110 0.000 2.481 183 G HA2 -0.110 3.850 3.960 -0.001 0.000 0.230 183 G HA3 -0.110 3.850 3.960 -0.001 0.000 0.230 183 G C -1.467 173.130 174.900 -0.505 0.000 1.210 183 G CA -0.151 44.846 45.100 -0.172 0.000 0.936 183 G HN 0.705 nan 8.290 nan 0.000 0.583 184 Y N 0.017 120.351 120.300 0.056 0.000 2.332 184 Y HA 0.562 5.112 4.550 -0.000 0.000 0.325 184 Y C 1.277 177.193 175.900 0.027 0.000 1.054 184 Y CA -0.790 57.332 58.100 0.037 0.000 1.119 184 Y CB 1.583 40.062 38.460 0.032 0.000 1.168 184 Y HN 0.448 nan 8.280 nan 0.000 0.439 185 L N 1.978 123.272 121.223 0.118 0.000 2.275 185 L HA -0.152 4.187 4.340 -0.001 0.000 0.215 185 L C 2.289 179.201 176.870 0.070 0.000 1.119 185 L CA 1.196 56.076 54.840 0.066 0.000 0.790 185 L CB -0.084 41.993 42.059 0.031 0.000 0.919 185 L HN 0.735 nan 8.230 nan 0.000 0.443 186 E N 0.543 120.804 120.200 0.102 0.000 2.008 186 E HA -0.146 4.204 4.350 -0.001 0.000 0.191 186 E C 1.702 178.334 176.600 0.053 0.000 0.986 186 E CA 1.465 57.904 56.400 0.065 0.000 0.807 186 E CB -0.320 29.416 29.700 0.060 0.000 0.766 186 E HN 0.311 nan 8.360 nan 0.000 0.450 187 G N 1.039 109.853 108.800 0.022 0.000 2.253 187 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.209 187 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.209 187 G C 0.202 175.094 174.900 -0.013 0.000 0.997 187 G CA 0.126 45.221 45.100 -0.008 0.000 0.640 187 G HN 0.259 nan 8.290 nan 0.000 0.496 188 K N 0.613 121.025 120.400 0.020 0.000 2.578 188 K HA 0.598 4.918 4.320 -0.001 0.000 0.250 188 K C -1.777 174.922 176.600 0.165 0.000 0.955 188 K CA -0.707 55.608 56.287 0.047 0.000 0.825 188 K CB 2.280 34.729 32.500 -0.085 0.000 1.151 188 K HN 0.157 nan 8.250 nan 0.000 0.432 189 D N 0.399 120.878 120.400 0.131 0.000 2.755 189 D HA 0.103 4.743 4.640 -0.001 0.000 0.277 189 D C -0.865 175.507 176.300 0.119 0.000 1.261 189 D CA -0.297 53.792 54.000 0.149 0.000 0.759 189 D CB 1.498 42.366 40.800 0.113 0.000 1.279 189 D HN 0.393 nan 8.370 nan 0.000 0.420 190 S N -0.273 115.515 115.700 0.147 0.000 2.634 190 S HA 0.716 5.186 4.470 -0.001 0.000 0.261 190 S C 0.186 174.833 174.600 0.077 0.000 1.271 190 S CA -0.368 57.903 58.200 0.118 0.000 0.985 190 S CB 1.284 64.593 63.200 0.181 0.000 0.968 190 S HN 0.723 nan 8.310 nan 0.000 0.568 191 C N -0.469 118.880 119.300 0.083 0.000 3.293 191 C HA 0.509 4.969 4.460 -0.001 0.000 0.362 191 C C -1.353 173.716 174.990 0.132 0.000 1.539 191 C CA -0.533 58.533 59.018 0.079 0.000 1.201 191 C CB 0.786 28.551 27.740 0.041 0.000 1.770 191 C HN 1.023 nan 8.230 nan 0.000 0.440 192 Q N 0.782 120.671 119.800 0.148 0.000 2.304 192 Q HA 0.395 4.734 4.340 -0.001 0.000 0.315 192 Q C 1.071 177.272 176.000 0.336 0.000 1.075 192 Q CA 2.232 58.173 55.803 0.229 0.000 0.988 192 Q CB 0.037 28.918 28.738 0.239 0.000 1.146 192 Q HN 1.579 nan 8.270 nan 0.000 0.383 193 G N 2.486 111.494 108.800 0.348 0.000 2.241 193 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.244 193 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.244 193 G C 0.521 175.674 174.900 0.423 0.000 0.998 193 G CA 0.207 45.567 45.100 0.433 0.000 0.621 193 G HN 0.645 nan 8.290 nan 0.000 0.519 194 D N 1.056 121.633 120.400 0.295 0.000 2.333 194 D HA 0.174 4.814 4.640 -0.001 0.000 0.208 194 D C 1.380 177.800 176.300 0.200 0.000 0.984 194 D CA 0.743 54.883 54.000 0.233 0.000 0.873 194 D CB 0.015 40.913 40.800 0.164 0.000 0.935 194 D HN 0.369 nan 8.370 nan 0.000 0.521 195 S N -0.278 115.546 115.700 0.206 0.000 2.642 195 S HA 0.210 4.680 4.470 -0.001 0.000 0.308 195 S C 1.592 176.225 174.600 0.056 0.000 1.255 195 S CA 0.947 59.257 58.200 0.183 0.000 1.057 195 S CB 0.621 63.989 63.200 0.281 0.000 0.785 195 S HN 0.508 nan 8.310 nan 0.000 0.500 196 G N 2.276 111.094 108.800 0.030 0.000 2.253 196 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.251 196 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.251 196 G C 0.429 175.371 174.900 0.069 0.000 0.998 196 G CA 0.057 45.154 45.100 -0.004 0.000 0.621 196 G HN 1.137 nan 8.290 nan 0.000 0.524 197 G N 0.612 109.481 108.800 0.114 0.000 2.588 197 G HA2 0.654 4.613 3.960 -0.001 0.000 0.281 197 G HA3 0.654 4.613 3.960 -0.001 0.000 0.281 197 G C -2.158 172.830 174.900 0.147 0.000 1.236 197 G CA -0.420 44.761 45.100 0.134 0.000 0.969 197 G HN 0.325 nan 8.290 nan 0.000 0.504 198 P HA 0.350 nan 4.420 nan 0.000 0.281 198 P C -0.842 176.525 177.300 0.111 0.000 1.249 198 P CA -0.437 62.759 63.100 0.159 0.000 0.810 198 P CB 1.901 33.767 31.700 0.276 0.000 1.008 199 V N 3.215 123.171 119.914 0.071 0.000 2.349 199 V HA 0.247 4.366 4.120 -0.001 0.000 0.284 199 V C 0.164 176.271 176.094 0.021 0.000 1.014 199 V CA -0.636 61.666 62.300 0.004 0.000 0.826 199 V CB 1.782 33.554 31.823 -0.084 0.000 1.009 199 V HN 0.261 nan 8.190 nan 0.000 0.431 200 V N 4.053 123.974 119.914 0.012 0.000 2.495 200 V HA 0.516 4.636 4.120 -0.001 0.000 0.298 200 V C -0.322 175.760 176.094 -0.020 0.000 1.031 200 V CA -0.317 61.964 62.300 -0.032 0.000 0.871 200 V CB 1.865 33.651 31.823 -0.062 0.000 0.988 200 V HN 0.982 nan 8.190 nan 0.000 0.432 201 c N 2.634 121.209 118.600 -0.041 0.000 2.397 201 c HA 0.511 5.080 4.570 -0.001 0.000 0.325 201 c C 0.878 174.943 174.090 -0.041 0.000 1.201 201 c CA -0.818 55.486 56.329 -0.042 0.000 1.377 201 c CB 0.551 43.018 42.510 -0.071 0.000 2.038 201 c HN 1.019 nan 8.230 nan 0.000 0.457 202 S N 1.374 117.058 115.700 -0.026 0.000 3.549 202 S HA -0.127 4.342 4.470 -0.001 0.000 0.366 202 S C 1.217 175.801 174.600 -0.027 0.000 1.012 202 S CA 1.675 59.861 58.200 -0.022 0.000 1.141 202 S CB -1.468 61.715 63.200 -0.028 0.000 0.910 202 S HN 2.430 nan 8.310 nan 0.000 0.471 203 G N -0.835 107.947 108.800 -0.030 0.000 2.148 203 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.254 203 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.254 203 G C -0.025 174.825 174.900 -0.083 0.000 0.981 203 G CA 0.806 45.879 45.100 -0.045 0.000 0.670 203 G HN 0.579 nan 8.290 nan 0.000 0.528 210 Q N 2.189 122.015 119.800 0.043 0.000 2.392 210 Q HA 0.505 4.845 4.340 -0.001 0.000 0.219 210 Q C 0.603 176.776 176.000 0.288 0.000 0.895 210 Q CA 0.831 56.685 55.803 0.085 0.000 0.929 210 Q CB 1.786 30.500 28.738 -0.040 0.000 1.077 210 Q HN 0.753 nan 8.270 nan 0.000 0.532 211 G N 0.176 109.151 108.800 0.292 0.000 2.672 211 G HA2 0.675 4.635 3.960 -0.001 0.000 0.292 211 G HA3 0.675 4.635 3.960 -0.001 0.000 0.292 211 G C -1.339 173.677 174.900 0.193 0.000 1.375 211 G CA -0.569 44.731 45.100 0.333 0.000 0.890 211 G HN 0.013 nan 8.290 nan 0.000 0.476 212 I N 0.673 121.356 120.570 0.189 0.000 2.498 212 I HA 0.255 4.425 4.170 -0.001 0.000 0.290 212 I C 0.020 176.277 176.117 0.234 0.000 1.032 212 I CA -1.084 60.319 61.300 0.173 0.000 1.073 212 I CB 2.382 40.447 38.000 0.107 0.000 1.251 212 I HN 0.144 nan 8.210 nan 0.000 0.426 213 V N 5.095 125.165 119.914 0.260 0.000 2.475 213 V HA -0.042 4.078 4.120 -0.001 0.000 0.292 213 V C 0.851 177.004 176.094 0.099 0.000 1.003 213 V CA 0.789 63.198 62.300 0.183 0.000 1.120 213 V CB 0.630 32.576 31.823 0.205 0.000 0.937 213 V HN 0.983 nan 8.190 nan 0.000 0.476 214 S N 5.117 120.775 115.700 -0.070 0.000 3.066 214 S HA 0.357 4.827 4.470 -0.001 0.000 0.235 214 S C -0.026 174.659 174.600 0.141 0.000 0.995 214 S CA 0.066 58.349 58.200 0.139 0.000 0.835 214 S CB 0.554 63.824 63.200 0.118 0.000 0.814 214 S HN 0.889 nan 8.310 nan 0.000 0.594 215 W N -0.235 120.893 121.300 -0.286 0.000 2.937 215 W HA 0.611 5.270 4.660 -0.001 0.000 0.360 215 W C -0.588 175.750 176.519 -0.301 0.000 1.215 215 W CA -0.501 56.680 57.345 -0.273 0.000 1.183 215 W CB 0.318 29.612 29.460 -0.277 0.000 1.458 215 W HN 0.594 nan 8.180 nan 0.000 0.574 216 G N 0.258 109.093 108.800 0.058 0.000 2.368 216 G HA2 0.409 4.368 3.960 -0.001 0.000 0.293 216 G HA3 0.409 4.368 3.960 -0.001 0.000 0.293 216 G C -1.893 173.141 174.900 0.222 0.000 1.467 216 G CA -0.211 44.847 45.100 -0.070 0.000 0.804 216 G HN 0.688 nan 8.290 nan 0.000 0.535 220 A N 0.011 122.866 122.820 0.058 0.000 2.557 220 A HA -0.158 4.162 4.320 -0.001 0.000 0.334 220 A C 0.892 178.504 177.584 0.047 0.000 1.512 220 A CA 2.186 54.258 52.037 0.058 0.000 1.099 220 A CB -1.247 17.778 19.000 0.042 0.000 0.893 220 A HN 0.557 nan 8.150 nan 0.000 0.415 221 Q N -0.217 119.611 119.800 0.048 0.000 2.259 221 Q HA 0.301 4.640 4.340 -0.001 0.000 0.246 221 Q C 0.378 176.394 176.000 0.026 0.000 0.920 221 Q CA -0.414 55.410 55.803 0.034 0.000 0.895 221 Q CB 0.786 29.544 28.738 0.034 0.000 1.220 221 Q HN 0.575 nan 8.270 nan 0.000 0.439 222 K N 1.523 121.932 120.400 0.016 0.000 2.484 222 K HA -0.126 4.194 4.320 -0.001 0.000 0.280 222 K C -0.302 176.288 176.600 -0.016 0.000 1.013 222 K CA 0.665 56.957 56.287 0.009 0.000 1.029 222 K CB -0.008 32.495 32.500 0.005 0.000 0.902 222 K HN 0.666 nan 8.250 nan 0.000 0.481 223 N N 1.791 120.477 118.700 -0.023 0.000 2.800 223 N HA -0.162 4.577 4.740 -0.001 0.000 0.250 223 N C -1.273 174.144 175.510 -0.156 0.000 1.078 223 N CA 0.817 53.824 53.050 -0.072 0.000 0.804 223 N CB -0.292 38.153 38.487 -0.071 0.000 1.135 223 N HN 0.497 nan 8.380 nan 0.000 0.565 224 K N -0.122 120.216 120.400 -0.104 0.000 2.920 224 K HA 0.275 4.594 4.320 -0.001 0.000 0.175 224 K C -2.572 174.058 176.600 0.051 0.000 1.099 224 K CA -1.181 55.024 56.287 -0.135 0.000 0.939 224 K CB 1.488 33.964 32.500 -0.040 0.000 1.148 224 K HN 0.131 nan 8.250 nan 0.000 0.613 225 P HA 0.062 nan 4.420 nan 0.000 0.275 225 P C 0.441 177.784 177.300 0.072 0.000 1.266 225 P CA -0.172 62.989 63.100 0.102 0.000 0.793 225 P CB 0.773 32.525 31.700 0.086 0.000 1.074 226 G N -0.471 108.339 108.800 0.016 0.000 2.491 226 G HA2 0.405 4.364 3.960 -0.001 0.000 0.242 226 G HA3 0.405 4.364 3.960 -0.001 0.000 0.242 226 G C -0.546 174.031 174.900 -0.538 0.000 1.266 226 G CA -0.337 44.604 45.100 -0.265 0.000 0.844 226 G HN 0.333 nan 8.290 nan 0.000 0.571 227 V N 1.957 121.228 119.914 -1.070 0.000 2.459 227 V HA 0.499 4.618 4.120 -0.001 0.000 0.295 227 V C -0.994 174.348 176.094 -1.254 0.000 1.029 227 V CA -0.694 60.907 62.300 -1.164 0.000 0.874 227 V CB 1.095 31.795 31.823 -1.871 0.000 0.985 227 V HN 0.646 nan 8.190 nan 0.000 0.438 228 Y N 0.610 120.511 120.300 -0.664 0.000 2.477 228 Y HA 0.485 5.035 4.550 -0.001 0.000 0.347 228 Y C 0.732 176.349 175.900 -0.472 0.000 0.981 228 Y CA -0.833 56.890 58.100 -0.629 0.000 1.033 228 Y CB 2.036 39.854 38.460 -1.070 0.000 1.245 228 Y HN 0.566 nan 8.280 nan 0.000 0.455 229 T N 2.708 117.237 114.554 -0.042 0.000 2.888 229 T HA 0.055 4.404 4.350 -0.001 0.000 0.301 229 T C 0.046 174.884 174.700 0.231 0.000 1.001 229 T CA -0.429 61.725 62.100 0.090 0.000 1.147 229 T CB 0.197 69.101 68.868 0.061 0.000 0.931 229 T HN 0.394 nan 8.240 nan 0.000 0.541 230 K N 3.833 124.458 120.400 0.374 0.000 2.183 230 K HA 0.229 4.548 4.320 -0.001 0.000 0.272 230 K C 1.003 177.860 176.600 0.428 0.000 1.113 230 K CA -0.336 56.245 56.287 0.491 0.000 0.949 230 K CB -0.101 32.639 32.500 0.401 0.000 1.365 230 K HN 0.387 nan 8.250 nan 0.000 0.420 231 V N 3.353 123.501 119.914 0.390 0.000 2.392 231 V HA -0.355 3.765 4.120 -0.001 0.000 0.249 231 V C 2.362 178.628 176.094 0.286 0.000 1.059 231 V CA 1.935 64.454 62.300 0.366 0.000 1.051 231 V CB -0.941 31.026 31.823 0.240 0.000 0.658 231 V HN 1.016 nan 8.190 nan 0.000 0.455 232 c N 0.677 119.374 118.600 0.163 0.000 2.410 232 c HA -0.139 4.431 4.570 -0.001 0.000 0.281 232 c C 2.312 176.418 174.090 0.026 0.000 1.318 232 c CA 0.827 57.202 56.329 0.076 0.000 1.776 232 c CB -1.733 40.791 42.510 0.023 0.000 1.942 232 c HN 0.586 nan 8.230 nan 0.000 0.508 233 N N 0.240 118.908 118.700 -0.052 0.000 2.512 233 N HA -0.003 4.736 4.740 -0.001 0.000 0.183 233 N C 0.793 176.045 175.510 -0.430 0.000 1.073 233 N CA 1.123 53.993 53.050 -0.301 0.000 0.911 233 N CB -0.427 37.741 38.487 -0.532 0.000 0.964 233 N HN 0.777 nan 8.380 nan 0.000 0.447 234 Y N -1.246 119.133 120.300 0.132 0.000 2.481 234 Y HA 0.266 4.815 4.550 -0.001 0.000 0.247 234 Y C 1.813 177.869 175.900 0.261 0.000 1.151 234 Y CA -0.288 57.955 58.100 0.238 0.000 1.238 234 Y CB 0.203 38.828 38.460 0.275 0.000 1.179 234 Y HN -0.199 nan 8.280 nan 0.000 0.524 235 V N -0.823 119.228 119.914 0.228 0.000 2.343 235 V HA -0.275 3.844 4.120 -0.001 0.000 0.247 235 V C 2.094 178.257 176.094 0.115 0.000 1.051 235 V CA 2.412 64.800 62.300 0.147 0.000 1.036 235 V CB -0.602 31.268 31.823 0.079 0.000 0.654 235 V HN 0.350 nan 8.190 nan 0.000 0.451 236 S N -1.382 114.392 115.700 0.122 0.000 2.368 236 S HA -0.241 4.229 4.470 -0.001 0.000 0.224 236 S C 1.503 176.183 174.600 0.133 0.000 1.029 236 S CA 1.711 59.967 58.200 0.093 0.000 0.988 236 S CB -0.461 62.789 63.200 0.084 0.000 0.838 236 S HN 0.801 nan 8.310 nan 0.000 0.462 237 W N 2.383 123.719 121.300 0.059 0.000 2.358 237 W HA -0.069 4.592 4.660 0.002 0.000 0.303 237 W C 1.631 178.154 176.519 0.006 0.000 1.208 237 W CA 1.003 58.385 57.345 0.063 0.000 1.274 237 W CB -0.519 29.053 29.460 0.186 0.000 1.138 237 W HN 0.192 nan 8.180 nan 0.000 0.515 238 I N 0.886 121.409 120.570 -0.079 0.000 2.179 238 I HA -0.346 3.823 4.170 -0.001 0.000 0.242 238 I C 2.450 178.308 176.117 -0.431 0.000 1.088 238 I CA 1.802 62.857 61.300 -0.408 0.000 1.357 238 I CB -0.624 37.308 38.000 -0.113 0.000 1.051 238 I HN -0.062 nan 8.210 nan 0.000 0.409 239 K N 0.522 120.785 120.400 -0.228 0.000 2.057 239 K HA -0.251 4.068 4.320 -0.001 0.000 0.207 239 K C 2.139 178.592 176.600 -0.245 0.000 1.049 239 K CA 1.843 58.003 56.287 -0.213 0.000 0.931 239 K CB -0.236 32.200 32.500 -0.107 0.000 0.714 239 K HN 0.399 nan 8.250 nan 0.000 0.440 240 Q N 0.564 120.236 119.800 -0.212 0.000 2.119 240 Q HA -0.076 4.263 4.340 -0.001 0.000 0.201 240 Q C 1.736 177.569 176.000 -0.278 0.000 0.972 240 Q CA 2.023 57.716 55.803 -0.184 0.000 0.847 240 Q CB -0.741 27.941 28.738 -0.094 0.000 0.903 240 Q HN 0.011 nan 8.270 nan 0.000 0.433 241 T N 1.188 115.456 114.554 -0.478 0.000 2.708 241 T HA -0.024 4.326 4.350 -0.001 0.000 0.266 241 T C 1.781 176.136 174.700 -0.574 0.000 1.037 241 T CA 1.458 63.219 62.100 -0.565 0.000 1.146 241 T CB -0.283 68.016 68.868 -0.948 0.000 0.865 241 T HN 0.265 nan 8.240 nan 0.000 0.435 242 I N 1.402 121.515 120.570 -0.762 0.000 2.208 242 I HA -0.200 3.970 4.170 -0.001 0.000 0.245 242 I C 2.858 178.782 176.117 -0.322 0.000 1.097 242 I CA 1.134 61.934 61.300 -0.833 0.000 1.363 242 I CB -0.442 37.018 38.000 -0.900 0.000 1.051 242 I HN 0.195 nan 8.210 nan 0.000 0.413 243 A N -0.709 121.969 122.820 -0.238 0.000 2.070 243 A HA -0.122 4.198 4.320 -0.001 0.000 0.220 243 A C 2.189 179.736 177.584 -0.060 0.000 1.159 243 A CA 1.793 53.763 52.037 -0.113 0.000 0.656 243 A CB -0.283 18.657 19.000 -0.100 0.000 0.800 243 A HN 0.386 nan 8.150 nan 0.000 0.453 244 S N -0.455 115.202 115.700 -0.073 0.000 2.650 244 S HA 0.233 4.703 4.470 -0.001 0.000 0.240 244 S C 0.158 174.773 174.600 0.025 0.000 1.007 244 S CA -0.611 57.575 58.200 -0.023 0.000 0.984 244 S CB -0.012 63.168 63.200 -0.033 0.000 0.910 244 S HN 0.579 nan 8.310 nan 0.000 0.509 245 N N 0.000 118.748 118.700 0.079 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.178 53.050 0.213 0.000 0.885 245 N CB 0.000 38.668 38.487 0.302 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667