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 1pgt_1_B DATA FIRST_RESID 1 DATA SEQUENCE PPYTVVYFPV RGRCAALRML LADQGQSWKE EVVTVETWQE GSLKASCLYG DATA SEQUENCE QLPKFQDGDL TLYQSNTILR HLGRTLGLYG KDQQEAALVD MVNDGVEDLR DATA SEQUENCE CKYVSLIYTN YEAGKDDYVK ALPGQLKPFE TLLSQNQGGK TFIVGDQISF DATA SEQUENCE ADYNLLDLLL IHEVLAPGCL DAFPLLSAYV GRLSARPKLK AFLASPEYVN DATA SEQUENCE LPINGNGKQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.218 177.300 -0.136 0.000 1.155 1 P CA 0.000 63.076 63.100 -0.040 0.000 0.800 1 P CB 0.000 31.716 31.700 0.027 0.000 0.726 2 P HA -0.031 nan 4.420 nan 0.000 0.231 2 P C -0.365 176.627 177.300 -0.514 0.000 1.158 2 P CA 1.109 63.945 63.100 -0.440 0.000 0.763 2 P CB 0.006 31.339 31.700 -0.612 0.000 0.805 3 Y N -1.139 119.130 120.300 -0.052 0.000 2.393 3 Y HA 0.505 5.055 4.550 0.001 0.000 0.341 3 Y C 0.518 176.330 175.900 -0.146 0.000 0.988 3 Y CA -1.002 56.984 58.100 -0.191 0.000 1.078 3 Y CB 1.390 39.818 38.460 -0.054 0.000 1.203 3 Y HN -0.403 nan 8.280 nan 0.000 0.453 4 T N 3.088 117.531 114.554 -0.184 0.000 2.841 4 T HA 0.545 4.896 4.350 0.001 0.000 0.285 4 T C -0.902 173.743 174.700 -0.092 0.000 0.991 4 T CA -0.642 61.419 62.100 -0.065 0.000 0.966 4 T CB 1.188 70.008 68.868 -0.080 0.000 0.962 4 T HN 0.294 nan 8.240 nan 0.000 0.438 5 V N 3.950 123.952 119.914 0.146 0.000 2.398 5 V HA 0.486 4.607 4.120 0.001 0.000 0.286 5 V C -0.198 175.982 176.094 0.143 0.000 1.026 5 V CA -0.693 61.722 62.300 0.192 0.000 0.868 5 V CB 1.697 33.671 31.823 0.251 0.000 0.982 5 V HN 0.709 nan 8.190 nan 0.000 0.443 6 V N 6.034 126.009 119.914 0.101 0.000 2.357 6 V HA 0.610 4.731 4.120 0.001 0.000 0.284 6 V C -0.814 175.345 176.094 0.110 0.000 1.018 6 V CA -0.487 61.859 62.300 0.077 0.000 0.841 6 V CB 1.101 32.947 31.823 0.038 0.000 0.991 6 V HN 0.784 nan 8.190 nan 0.000 0.437 7 Y N 4.140 124.356 120.300 -0.139 0.000 2.713 7 Y HA 0.618 5.169 4.550 0.002 0.000 0.335 7 Y C -0.774 174.951 175.900 -0.290 0.000 1.222 7 Y CA -1.975 55.965 58.100 -0.267 0.000 1.061 7 Y CB 1.402 39.824 38.460 -0.064 0.000 1.314 7 Y HN 0.490 nan 8.280 nan 0.000 0.453 8 F N 3.830 123.400 119.950 -0.632 0.000 2.485 8 F HA 0.314 4.841 4.527 0.001 0.000 0.327 8 F C -1.610 174.009 175.800 -0.302 0.000 1.203 8 F CA -1.654 56.051 58.000 -0.492 0.000 1.295 8 F CB -0.051 38.550 39.000 -0.665 0.000 1.191 8 F HN 0.189 nan 8.300 nan 0.000 0.588 9 P HA 0.146 nan 4.420 nan 0.000 0.226 9 P C -0.978 176.343 177.300 0.035 0.000 1.783 9 P CA 0.249 63.378 63.100 0.048 0.000 0.980 9 P CB -0.200 31.526 31.700 0.044 0.000 1.967 10 V N -1.503 118.445 119.914 0.057 0.000 3.159 10 V HA 0.482 4.603 4.120 0.001 0.000 0.308 10 V C 1.286 177.493 176.094 0.188 0.000 1.190 10 V CA -1.194 61.150 62.300 0.074 0.000 1.037 10 V CB 2.312 34.163 31.823 0.046 0.000 1.060 10 V HN -0.067 nan 8.190 nan 0.000 0.437 11 R N 1.117 121.694 120.500 0.128 0.000 2.056 11 R HA 0.277 4.618 4.340 0.001 0.000 0.227 11 R C 1.776 178.236 176.300 0.267 0.000 1.149 11 R CA 1.521 57.710 56.100 0.148 0.000 0.937 11 R CB -0.879 29.424 30.300 0.005 0.000 0.835 11 R HN 1.420 nan 8.270 nan 0.000 0.430 12 G N 1.187 110.132 108.800 0.243 0.000 2.698 12 G HA2 -0.421 3.540 3.960 0.001 0.000 0.337 12 G HA3 -0.421 3.540 3.960 0.001 0.000 0.337 12 G C 0.545 175.569 174.900 0.207 0.000 1.286 12 G CA 1.001 46.277 45.100 0.294 0.000 1.000 12 G HN 0.416 nan 8.290 nan 0.000 0.547 13 R N -0.663 119.947 120.500 0.183 0.000 2.319 13 R HA 0.245 4.586 4.340 0.001 0.000 0.204 13 R C 1.607 177.775 176.300 -0.220 0.000 0.954 13 R CA 0.603 56.690 56.100 -0.022 0.000 1.066 13 R CB -0.345 29.950 30.300 -0.009 0.000 0.991 13 R HN 0.372 nan 8.270 nan 0.000 0.486 14 C N -1.047 118.102 119.300 -0.251 0.000 3.183 14 C HA 0.311 4.772 4.460 0.001 0.000 0.285 14 C C 2.317 177.270 174.990 -0.063 0.000 1.313 14 C CA -0.269 58.590 59.018 -0.266 0.000 1.711 14 C CB 0.185 27.722 27.740 -0.339 0.000 2.135 14 C HN 0.552 nan 8.230 nan 0.000 0.651 15 A N 1.138 123.987 122.820 0.048 0.000 1.902 15 A HA 0.033 4.354 4.320 0.001 0.000 0.217 15 A C 2.335 179.980 177.584 0.102 0.000 1.181 15 A CA 2.098 54.237 52.037 0.169 0.000 0.623 15 A CB -0.738 18.386 19.000 0.207 0.000 0.818 15 A HN 0.543 nan 8.150 nan 0.000 0.443 16 A N 0.192 123.022 122.820 0.017 0.000 1.898 16 A HA 0.033 4.354 4.320 0.001 0.000 0.216 16 A C 2.124 179.606 177.584 -0.171 0.000 1.181 16 A CA 1.625 53.654 52.037 -0.013 0.000 0.620 16 A CB -0.760 18.246 19.000 0.010 0.000 0.819 16 A HN 1.022 nan 8.150 nan 0.000 0.442 17 L N -2.404 118.666 121.223 -0.257 0.000 2.217 17 L HA 0.108 4.449 4.340 0.001 0.000 0.211 17 L C 2.142 178.664 176.870 -0.579 0.000 1.107 17 L CA 1.638 56.215 54.840 -0.438 0.000 0.783 17 L CB -0.499 41.263 42.059 -0.495 0.000 0.919 17 L HN 0.132 nan 8.230 nan 0.000 0.442 18 R N -0.127 120.097 120.500 -0.461 0.000 2.073 18 R HA 0.067 4.407 4.340 0.001 0.000 0.229 18 R C 2.276 178.101 176.300 -0.791 0.000 1.120 18 R CA 1.825 57.533 56.100 -0.653 0.000 0.967 18 R CB -0.431 29.816 30.300 -0.089 0.000 0.862 18 R HN 0.402 nan 8.270 nan 0.000 0.436 19 M N 0.444 119.778 119.600 -0.443 0.000 2.149 19 M HA -0.191 4.290 4.480 0.001 0.000 0.261 19 M C 2.345 178.274 176.300 -0.618 0.000 1.064 19 M CA 1.530 56.607 55.300 -0.372 0.000 1.102 19 M CB -0.326 32.274 32.600 -0.001 0.000 1.369 19 M HN 0.235 nan 8.290 nan 0.000 0.408 20 L N 0.560 121.231 121.223 -0.919 0.000 2.017 20 L HA -0.207 4.134 4.340 0.001 0.000 0.208 20 L C 2.241 178.636 176.870 -0.791 0.000 1.073 20 L CA 1.388 55.421 54.840 -1.345 0.000 0.745 20 L CB -0.180 41.244 42.059 -1.059 0.000 0.894 20 L HN 0.260 nan 8.230 nan 0.000 0.432 21 L N -0.232 120.548 121.223 -0.738 0.000 2.046 21 L HA -0.196 4.144 4.340 0.001 0.000 0.208 21 L C 2.849 179.523 176.870 -0.328 0.000 1.077 21 L CA 1.203 55.689 54.840 -0.591 0.000 0.747 21 L CB -0.841 40.624 42.059 -0.991 0.000 0.896 21 L HN 0.385 nan 8.230 nan 0.000 0.432 22 A N -0.093 122.481 122.820 -0.410 0.000 1.873 22 A HA -0.287 4.033 4.320 0.001 0.000 0.215 22 A C 1.975 179.513 177.584 -0.077 0.000 1.186 22 A CA 2.114 54.070 52.037 -0.135 0.000 0.616 22 A CB -0.708 18.024 19.000 -0.446 0.000 0.823 22 A HN 0.424 nan 8.150 nan 0.000 0.442 23 D N -0.877 119.439 120.400 -0.139 0.000 2.178 23 D HA -0.124 4.517 4.640 0.001 0.000 0.201 23 D C 1.716 178.013 176.300 -0.005 0.000 0.980 23 D CA 1.081 55.076 54.000 -0.009 0.000 0.842 23 D CB -0.012 40.856 40.800 0.112 0.000 0.948 23 D HN 0.342 nan 8.370 nan 0.000 0.472 24 Q N -0.509 119.245 119.800 -0.075 0.000 2.365 24 Q HA 0.184 4.525 4.340 0.001 0.000 0.203 24 Q C 1.171 177.176 176.000 0.008 0.000 0.929 24 Q CA 0.654 56.436 55.803 -0.035 0.000 0.948 24 Q CB 0.462 29.151 28.738 -0.082 0.000 1.043 24 Q HN 0.385 nan 8.270 nan 0.000 0.505 25 G N 1.682 110.499 108.800 0.029 0.000 2.249 25 G HA2 -0.230 3.731 3.960 0.001 0.000 0.273 25 G HA3 -0.230 3.731 3.960 0.001 0.000 0.273 25 G C -0.057 174.904 174.900 0.103 0.000 1.036 25 G CA 0.126 45.266 45.100 0.067 0.000 0.824 25 G HN 0.189 nan 8.290 nan 0.000 0.504 26 Q N 0.129 120.014 119.800 0.142 0.000 2.222 26 Q HA 0.626 4.967 4.340 0.001 0.000 0.252 26 Q C 0.503 176.726 176.000 0.372 0.000 0.926 26 Q CA 0.080 56.025 55.803 0.237 0.000 0.899 26 Q CB 1.827 30.726 28.738 0.268 0.000 1.250 26 Q HN 0.702 nan 8.270 nan 0.000 0.441 27 S N 0.685 116.579 115.700 0.323 0.000 2.565 27 S HA 0.809 5.279 4.470 0.001 0.000 0.290 27 S C -0.736 174.153 174.600 0.482 0.000 1.150 27 S CA -0.786 57.592 58.200 0.297 0.000 1.058 27 S CB 0.923 64.177 63.200 0.091 0.000 1.032 27 S HN 0.651 nan 8.310 nan 0.000 0.510 28 W N 0.517 121.878 121.300 0.102 0.000 3.074 28 W HA 0.789 5.451 4.660 0.003 0.000 0.332 28 W C -1.446 175.111 176.519 0.063 0.000 1.253 28 W CA -1.060 56.356 57.345 0.119 0.000 1.180 28 W CB 0.977 30.533 29.460 0.160 0.000 1.445 28 W HN 0.695 nan 8.180 nan 0.000 0.573 29 K N 1.595 122.100 120.400 0.175 0.000 2.182 29 K HA 0.352 4.672 4.320 0.001 0.000 0.262 29 K C -0.662 176.037 176.600 0.165 0.000 0.957 29 K CA -0.215 56.094 56.287 0.036 0.000 0.842 29 K CB 1.436 33.957 32.500 0.036 0.000 1.099 29 K HN 0.430 nan 8.250 nan 0.000 0.438 30 E N 2.921 123.175 120.200 0.090 0.000 2.146 30 E HA 0.079 4.430 4.350 0.001 0.000 0.282 30 E C -0.960 175.700 176.600 0.100 0.000 0.989 30 E CA -0.312 56.189 56.400 0.169 0.000 0.799 30 E CB 1.630 31.426 29.700 0.160 0.000 1.088 30 E HN 0.611 nan 8.360 nan 0.000 0.397 31 E N 3.275 123.537 120.200 0.103 0.000 2.073 31 E HA 0.218 4.568 4.350 0.001 0.000 0.269 31 E C -0.711 175.927 176.600 0.064 0.000 0.917 31 E CA -0.556 55.883 56.400 0.065 0.000 0.757 31 E CB 1.277 31.005 29.700 0.048 0.000 1.111 31 E HN 0.279 nan 8.360 nan 0.000 0.410 32 V N 3.754 123.702 119.914 0.056 0.000 2.607 32 V HA 0.459 4.580 4.120 0.001 0.000 0.289 32 V C -0.720 175.388 176.094 0.023 0.000 1.053 32 V CA -0.317 62.009 62.300 0.044 0.000 0.996 32 V CB 1.592 33.450 31.823 0.058 0.000 0.995 32 V HN 0.414 nan 8.190 nan 0.000 0.476 33 V N 6.297 126.198 119.914 -0.021 0.000 2.378 33 V HA 0.439 4.560 4.120 0.001 0.000 0.288 33 V C 0.554 176.714 176.094 0.110 0.000 1.016 33 V CA 0.075 62.376 62.300 0.002 0.000 0.840 33 V CB 1.551 33.280 31.823 -0.156 0.000 0.994 33 V HN 1.168 nan 8.190 nan 0.000 0.431 34 T N 1.612 116.252 114.554 0.143 0.000 2.882 34 T HA 0.316 4.667 4.350 0.001 0.000 0.287 34 T C 1.241 176.085 174.700 0.241 0.000 1.014 34 T CA -0.468 61.728 62.100 0.159 0.000 1.049 34 T CB 1.636 70.567 68.868 0.106 0.000 1.001 34 T HN 0.166 nan 8.240 nan 0.000 0.525 35 V N 1.837 121.860 119.914 0.182 0.000 2.568 35 V HA -0.140 3.981 4.120 0.001 0.000 0.253 35 V C 2.477 178.689 176.094 0.198 0.000 1.072 35 V CA 2.012 64.414 62.300 0.170 0.000 1.084 35 V CB -1.064 30.777 31.823 0.029 0.000 0.676 35 V HN 0.875 nan 8.190 nan 0.000 0.469 36 E N -0.384 119.904 120.200 0.147 0.000 2.028 36 E HA -0.134 4.216 4.350 0.001 0.000 0.190 36 E C 2.326 179.009 176.600 0.139 0.000 0.984 36 E CA 1.702 58.172 56.400 0.117 0.000 0.800 36 E CB -0.705 29.042 29.700 0.079 0.000 0.758 36 E HN 0.486 nan 8.360 nan 0.000 0.448 37 T N 0.489 115.140 114.554 0.162 0.000 2.788 37 T HA -0.169 4.181 4.350 0.001 0.000 0.268 37 T C 1.258 176.091 174.700 0.222 0.000 1.044 37 T CA 1.056 63.252 62.100 0.159 0.000 1.139 37 T CB -0.321 68.639 68.868 0.154 0.000 0.867 37 T HN 0.372 nan 8.240 nan 0.000 0.454 38 W N 1.453 122.818 121.300 0.108 0.000 2.379 38 W HA -0.138 4.522 4.660 0.001 0.000 0.307 38 W C 2.216 178.791 176.519 0.093 0.000 1.200 38 W CA 1.031 58.459 57.345 0.138 0.000 1.297 38 W CB -0.247 29.397 29.460 0.307 0.000 1.140 38 W HN 0.205 nan 8.180 nan 0.000 0.507 39 Q N 1.046 120.979 119.800 0.221 0.000 2.248 39 Q HA -0.243 4.097 4.340 0.001 0.000 0.208 39 Q C 2.123 178.112 176.000 -0.019 0.000 0.984 39 Q CA 1.952 57.804 55.803 0.082 0.000 0.875 39 Q CB -0.645 28.154 28.738 0.101 0.000 0.910 39 Q HN 0.291 nan 8.270 nan 0.000 0.433 40 E N -1.460 118.734 120.200 -0.009 0.000 2.000 40 E HA -0.162 4.189 4.350 0.001 0.000 0.199 40 E C 1.056 177.597 176.600 -0.099 0.000 1.011 40 E CA 1.869 58.249 56.400 -0.034 0.000 0.836 40 E CB -0.207 29.491 29.700 -0.003 0.000 0.778 40 E HN 0.402 nan 8.360 nan 0.000 0.462 41 G N -0.471 108.228 108.800 -0.170 0.000 3.033 41 G HA2 -0.204 3.757 3.960 0.001 0.000 0.208 41 G HA3 -0.204 3.757 3.960 0.001 0.000 0.208 41 G C 1.209 175.972 174.900 -0.228 0.000 1.006 41 G CA 0.840 45.795 45.100 -0.241 0.000 0.808 41 G HN 0.383 nan 8.290 nan 0.000 0.499 42 S N 0.025 115.639 115.700 -0.142 0.000 2.359 42 S HA -0.108 4.362 4.470 0.001 0.000 0.222 42 S C 2.352 176.890 174.600 -0.103 0.000 1.038 42 S CA 2.205 60.346 58.200 -0.098 0.000 1.051 42 S CB -0.258 62.914 63.200 -0.046 0.000 0.944 42 S HN 0.791 nan 8.310 nan 0.000 0.433 43 L N 2.092 123.263 121.223 -0.086 0.000 2.017 43 L HA -0.020 4.321 4.340 0.001 0.000 0.208 43 L C 2.325 179.123 176.870 -0.120 0.000 1.073 43 L CA 2.378 57.208 54.840 -0.017 0.000 0.745 43 L CB -0.855 41.284 42.059 0.134 0.000 0.894 43 L HN 0.357 nan 8.230 nan 0.000 0.432 44 K N -0.512 119.585 120.400 -0.505 0.000 2.074 44 K HA -0.222 4.098 4.320 0.001 0.000 0.209 44 K C 1.917 178.357 176.600 -0.266 0.000 1.048 44 K CA 1.638 57.511 56.287 -0.690 0.000 0.926 44 K CB -0.335 31.441 32.500 -1.208 0.000 0.713 44 K HN 0.447 nan 8.250 nan 0.000 0.444 45 A N 0.469 123.159 122.820 -0.217 0.000 2.067 45 A HA -0.109 4.212 4.320 0.001 0.000 0.219 45 A C 1.978 179.508 177.584 -0.089 0.000 1.158 45 A CA 1.811 53.769 52.037 -0.131 0.000 0.661 45 A CB -0.479 18.455 19.000 -0.110 0.000 0.801 45 A HN 0.559 nan 8.150 nan 0.000 0.452 46 S N -2.156 113.508 115.700 -0.061 0.000 2.548 46 S HA 0.099 4.570 4.470 0.001 0.000 0.215 46 S C 0.496 175.092 174.600 -0.007 0.000 0.976 46 S CA -0.045 58.145 58.200 -0.017 0.000 0.908 46 S CB -0.893 62.321 63.200 0.024 0.000 0.781 46 S HN 0.392 nan 8.310 nan 0.000 0.519 47 C N 2.519 121.800 119.300 -0.032 0.000 2.435 47 C HA 0.433 4.893 4.460 0.001 0.000 0.375 47 C C 1.837 176.545 174.990 -0.471 0.000 1.281 47 C CA -0.811 58.102 59.018 -0.175 0.000 1.963 47 C CB 0.243 28.038 27.740 0.091 0.000 2.490 47 C HN 0.648 nan 8.230 nan 0.000 0.557 48 L N 3.615 124.245 121.223 -0.989 0.000 2.010 48 L HA -0.189 4.152 4.340 0.001 0.000 0.219 48 L C 1.241 177.690 176.870 -0.701 0.000 1.077 48 L CA 2.378 56.718 54.840 -0.835 0.000 0.773 48 L CB -0.524 40.944 42.059 -0.986 0.000 0.892 48 L HN 0.805 nan 8.230 nan 0.000 0.436 49 Y N -0.416 119.712 120.300 -0.287 0.000 2.658 49 Y HA 0.482 5.032 4.550 0.001 0.000 0.276 49 Y C 1.556 177.445 175.900 -0.018 0.000 1.167 49 Y CA -0.159 57.880 58.100 -0.100 0.000 1.230 49 Y CB -0.149 38.287 38.460 -0.041 0.000 1.144 49 Y HN 0.248 nan 8.280 nan 0.000 0.529 50 G N 0.676 109.512 108.800 0.060 0.000 2.225 50 G HA2 -0.258 3.702 3.960 0.001 0.000 0.267 50 G HA3 -0.258 3.702 3.960 0.001 0.000 0.267 50 G C -0.055 175.094 174.900 0.415 0.000 1.024 50 G CA 0.273 45.465 45.100 0.153 0.000 0.784 50 G HN 0.427 nan 8.290 nan 0.000 0.507 51 Q N -1.581 118.464 119.800 0.408 0.000 2.501 51 Q HA 0.761 5.102 4.340 0.001 0.000 0.288 51 Q C -0.262 175.953 176.000 0.358 0.000 1.051 51 Q CA -0.975 55.086 55.803 0.430 0.000 0.788 51 Q CB 2.009 30.924 28.738 0.293 0.000 1.469 51 Q HN 0.243 nan 8.270 nan 0.000 0.416 52 L N 1.375 122.697 121.223 0.166 0.000 2.313 52 L HA 0.630 4.970 4.340 0.001 0.000 0.268 52 L C -2.146 174.891 176.870 0.278 0.000 1.010 52 L CA -2.039 52.889 54.840 0.148 0.000 0.814 52 L CB 1.345 43.276 42.059 -0.213 0.000 1.304 52 L HN 0.433 nan 8.230 nan 0.000 0.441 53 P HA 0.157 nan 4.420 nan 0.000 0.274 53 P C -1.510 175.860 177.300 0.116 0.000 1.256 53 P CA -0.475 62.673 63.100 0.079 0.000 0.795 53 P CB 1.085 32.648 31.700 -0.228 0.000 1.038 54 K N 0.764 121.192 120.400 0.046 0.000 2.378 54 K HA 0.533 4.854 4.320 0.001 0.000 0.252 54 K C -1.954 174.627 176.600 -0.032 0.000 0.931 54 K CA -0.679 55.533 56.287 -0.125 0.000 0.794 54 K CB 1.217 33.663 32.500 -0.089 0.000 1.181 54 K HN 0.382 nan 8.250 nan 0.000 0.425 55 F N 2.484 122.263 119.950 -0.284 0.000 2.578 55 F HA 0.364 4.892 4.527 0.002 0.000 0.311 55 F C -1.391 174.318 175.800 -0.152 0.000 1.094 55 F CA -0.393 57.502 58.000 -0.175 0.000 0.923 55 F CB 2.205 41.095 39.000 -0.182 0.000 1.230 55 F HN 0.498 nan 8.300 nan 0.000 0.450 56 Q N 3.800 123.247 119.800 -0.588 0.000 2.340 56 Q HA 0.305 4.646 4.340 0.001 0.000 0.268 56 Q C -1.792 173.899 176.000 -0.516 0.000 1.031 56 Q CA -0.931 54.632 55.803 -0.401 0.000 0.804 56 Q CB 2.288 30.886 28.738 -0.233 0.000 1.286 56 Q HN 0.474 nan 8.270 nan 0.000 0.448 57 D N 2.094 122.376 120.400 -0.198 0.000 2.438 57 D HA 0.380 5.021 4.640 0.001 0.000 0.257 57 D C 0.662 176.943 176.300 -0.031 0.000 1.148 57 D CA 0.622 54.633 54.000 0.018 0.000 0.902 57 D CB 0.485 41.509 40.800 0.373 0.000 1.062 57 D HN 0.718 nan 8.370 nan 0.000 0.518 58 G N 4.462 113.199 108.800 -0.105 0.000 2.565 58 G HA2 -0.337 3.624 3.960 0.001 0.000 0.295 58 G HA3 -0.337 3.624 3.960 0.001 0.000 0.295 58 G C 0.712 175.574 174.900 -0.063 0.000 1.165 58 G CA 0.386 45.438 45.100 -0.080 0.000 0.977 58 G HN 0.515 nan 8.290 nan 0.000 0.546 59 D N 0.537 120.914 120.400 -0.039 0.000 2.340 59 D HA 0.181 4.822 4.640 0.001 0.000 0.220 59 D C 1.016 177.296 176.300 -0.033 0.000 1.039 59 D CA 0.211 54.191 54.000 -0.033 0.000 0.866 59 D CB 0.226 41.013 40.800 -0.020 0.000 0.913 59 D HN 0.255 nan 8.370 nan 0.000 0.523 60 L N 1.196 122.399 121.223 -0.033 0.000 2.290 60 L HA 0.240 4.580 4.340 0.001 0.000 0.284 60 L C -0.320 176.508 176.870 -0.069 0.000 1.078 60 L CA 0.284 55.098 54.840 -0.043 0.000 0.815 60 L CB 1.446 43.478 42.059 -0.044 0.000 1.162 60 L HN -0.307 nan 8.230 nan 0.000 0.435 61 T N 6.576 121.088 114.554 -0.071 0.000 2.779 61 T HA 0.632 4.983 4.350 0.001 0.000 0.280 61 T C -0.421 174.200 174.700 -0.132 0.000 0.987 61 T CA -0.348 61.682 62.100 -0.117 0.000 0.966 61 T CB 0.797 69.606 68.868 -0.098 0.000 0.933 61 T HN 0.439 nan 8.240 nan 0.000 0.442 62 L N 2.815 123.925 121.223 -0.188 0.000 2.354 62 L HA 0.677 5.018 4.340 0.001 0.000 0.264 62 L C -1.184 175.482 176.870 -0.340 0.000 1.008 62 L CA -1.170 53.580 54.840 -0.150 0.000 0.819 62 L CB 1.820 43.837 42.059 -0.069 0.000 1.339 62 L HN 0.608 nan 8.230 nan 0.000 0.420 63 Y N -0.318 120.028 120.300 0.077 0.000 2.659 63 Y HA 0.527 5.077 4.550 0.001 0.000 0.333 63 Y C -0.611 175.342 175.900 0.089 0.000 1.064 63 Y CA -0.742 57.424 58.100 0.110 0.000 1.141 63 Y CB 1.375 39.944 38.460 0.180 0.000 1.316 63 Y HN 0.423 nan 8.280 nan 0.000 0.509 64 Q N 0.089 120.033 119.800 0.240 0.000 2.344 64 Q HA -0.130 4.211 4.340 0.001 0.000 0.269 64 Q C 0.832 176.821 176.000 -0.019 0.000 1.142 64 Q CA 0.559 56.423 55.803 0.101 0.000 0.604 64 Q CB -0.951 27.845 28.738 0.096 0.000 0.724 64 Q HN 0.996 nan 8.270 nan 0.000 0.319 65 S N 1.315 116.984 115.700 -0.053 0.000 2.374 65 S HA -0.202 4.269 4.470 0.001 0.000 0.227 65 S C 1.196 175.703 174.600 -0.155 0.000 1.037 65 S CA 1.521 59.640 58.200 -0.135 0.000 1.024 65 S CB 0.002 63.130 63.200 -0.120 0.000 0.861 65 S HN 0.644 nan 8.310 nan 0.000 0.456 66 N N 1.340 119.981 118.700 -0.099 0.000 2.244 66 N HA -0.040 4.701 4.740 0.001 0.000 0.183 66 N C 1.719 177.124 175.510 -0.175 0.000 1.016 66 N CA 1.620 54.601 53.050 -0.115 0.000 0.866 66 N CB -0.901 37.564 38.487 -0.036 0.000 0.980 66 N HN 0.517 nan 8.380 nan 0.000 0.430 67 T N 1.788 116.269 114.554 -0.122 0.000 2.746 67 T HA 0.015 4.366 4.350 0.001 0.000 0.267 67 T C 2.136 176.723 174.700 -0.189 0.000 1.039 67 T CA 0.630 62.663 62.100 -0.112 0.000 1.142 67 T CB -0.060 68.790 68.868 -0.030 0.000 0.866 67 T HN 0.159 nan 8.240 nan 0.000 0.444 68 I N 0.632 121.042 120.570 -0.267 0.000 2.202 68 I HA -0.118 4.052 4.170 0.001 0.000 0.242 68 I C 2.254 178.078 176.117 -0.489 0.000 1.091 68 I CA 1.071 62.100 61.300 -0.452 0.000 1.368 68 I CB -0.390 37.219 38.000 -0.651 0.000 1.058 68 I HN 0.184 nan 8.210 nan 0.000 0.410 69 L N 0.167 121.106 121.223 -0.473 0.000 2.012 69 L HA -0.244 4.096 4.340 0.001 0.000 0.210 69 L C 2.814 179.157 176.870 -0.880 0.000 1.073 69 L CA 1.589 56.089 54.840 -0.568 0.000 0.748 69 L CB -0.609 41.195 42.059 -0.426 0.000 0.891 69 L HN 0.192 nan 8.230 nan 0.000 0.431 70 R N -1.270 118.688 120.500 -0.904 0.000 2.081 70 R HA -0.213 4.128 4.340 0.001 0.000 0.235 70 R C 2.318 178.429 176.300 -0.315 0.000 1.131 70 R CA 1.529 57.123 56.100 -0.843 0.000 0.960 70 R CB -0.558 29.528 30.300 -0.357 0.000 0.856 70 R HN 0.379 nan 8.270 nan 0.000 0.436 71 H N 0.660 119.559 119.070 -0.285 0.000 2.319 71 H HA -0.097 4.459 4.556 0.001 0.000 0.299 71 H C 1.659 176.904 175.328 -0.139 0.000 1.092 71 H CA 1.479 57.438 56.048 -0.149 0.000 1.302 71 H CB -0.009 29.666 29.762 -0.145 0.000 1.373 71 H HN -0.019 nan 8.280 nan 0.000 0.497 72 L N -0.029 120.981 121.223 -0.356 0.000 2.141 72 L HA 0.032 4.373 4.340 0.001 0.000 0.209 72 L C 2.745 179.482 176.870 -0.222 0.000 1.094 72 L CA 1.712 56.343 54.840 -0.347 0.000 0.763 72 L CB -1.414 40.401 42.059 -0.407 0.000 0.908 72 L HN 0.542 nan 8.230 nan 0.000 0.437 73 G N -1.225 107.448 108.800 -0.212 0.000 2.418 73 G HA2 -0.275 3.685 3.960 0.001 0.000 0.217 73 G HA3 -0.275 3.685 3.960 0.001 0.000 0.217 73 G C 1.933 176.928 174.900 0.159 0.000 1.158 73 G CA 0.614 45.729 45.100 0.025 0.000 0.771 73 G HN 0.265 nan 8.290 nan 0.000 0.545 74 R N 0.060 120.653 120.500 0.155 0.000 2.066 74 R HA -0.082 4.259 4.340 0.001 0.000 0.232 74 R C 2.995 179.293 176.300 -0.004 0.000 1.131 74 R CA 2.000 58.172 56.100 0.120 0.000 0.955 74 R CB -0.404 29.932 30.300 0.060 0.000 0.851 74 R HN 0.504 nan 8.270 nan 0.000 0.432 75 T N -1.829 112.651 114.554 -0.122 0.000 2.985 75 T HA 0.028 4.379 4.350 0.001 0.000 0.266 75 T C 1.627 176.301 174.700 -0.043 0.000 1.076 75 T CA 0.644 62.679 62.100 -0.108 0.000 1.135 75 T CB 0.060 68.808 68.868 -0.201 0.000 0.890 75 T HN 0.176 nan 8.240 nan 0.000 0.480 76 L N 0.638 121.838 121.223 -0.039 0.000 2.667 76 L HA 0.445 4.786 4.340 0.001 0.000 0.232 76 L C 1.466 178.342 176.870 0.011 0.000 1.138 76 L CA 0.019 54.853 54.840 -0.009 0.000 0.921 76 L CB -0.247 41.795 42.059 -0.028 0.000 1.180 76 L HN 0.522 nan 8.230 nan 0.000 0.487 77 G N 1.671 110.490 108.800 0.032 0.000 2.324 77 G HA2 -0.259 3.701 3.960 0.001 0.000 0.292 77 G HA3 -0.259 3.701 3.960 0.001 0.000 0.292 77 G C 0.058 174.997 174.900 0.064 0.000 1.079 77 G CA -0.047 45.085 45.100 0.054 0.000 1.026 77 G HN 0.340 nan 8.290 nan 0.000 0.506 78 L N -0.541 120.744 121.223 0.104 0.000 3.096 78 L HA 0.369 4.709 4.340 0.001 0.000 0.272 78 L C 0.247 177.207 176.870 0.149 0.000 1.311 78 L CA -0.589 54.301 54.840 0.084 0.000 0.943 78 L CB 0.383 42.501 42.059 0.098 0.000 1.348 78 L HN 0.237 nan 8.230 nan 0.000 0.562 79 Y N 1.133 121.477 120.300 0.073 0.000 2.666 79 Y HA 0.523 5.074 4.550 0.002 0.000 0.264 79 Y C 0.898 176.810 175.900 0.020 0.000 1.054 79 Y CA -0.553 57.608 58.100 0.101 0.000 1.121 79 Y CB 0.647 39.207 38.460 0.166 0.000 1.190 79 Y HN 0.341 nan 8.280 nan 0.000 0.587 80 G N 1.492 110.376 108.800 0.140 0.000 2.814 80 G HA2 -0.307 3.654 3.960 0.001 0.000 0.677 80 G HA3 -0.307 3.654 3.960 0.001 0.000 0.677 80 G C 0.678 175.617 174.900 0.065 0.000 1.429 80 G CA -0.071 45.078 45.100 0.082 0.000 0.868 80 G HN 0.501 nan 8.290 nan 0.000 0.553 81 K N -0.388 120.036 120.400 0.039 0.000 2.361 81 K HA 0.312 4.632 4.320 0.001 0.000 0.196 81 K C 0.557 177.168 176.600 0.019 0.000 1.039 81 K CA 1.382 57.686 56.287 0.027 0.000 1.001 81 K CB 0.250 32.763 32.500 0.022 0.000 0.795 81 K HN 0.880 nan 8.250 nan 0.000 0.495 82 D N -0.922 119.489 120.400 0.019 0.000 2.759 82 D HA 0.003 4.643 4.640 0.001 0.000 0.321 82 D C 0.320 176.619 176.300 -0.002 0.000 1.267 82 D CA -0.798 53.205 54.000 0.004 0.000 0.933 82 D CB 0.559 41.362 40.800 0.005 0.000 1.431 82 D HN -0.098 nan 8.370 nan 0.000 0.504 83 Q N -0.792 119.000 119.800 -0.013 0.000 2.170 83 Q HA -0.187 4.153 4.340 0.001 0.000 0.203 83 Q C 1.784 177.785 176.000 0.001 0.000 0.976 83 Q CA 1.535 57.326 55.803 -0.020 0.000 0.858 83 Q CB 0.016 28.740 28.738 -0.023 0.000 0.907 83 Q HN 0.588 nan 8.270 nan 0.000 0.433 84 Q N 1.108 120.912 119.800 0.007 0.000 2.050 84 Q HA -0.203 4.137 4.340 0.001 0.000 0.202 84 Q C 1.693 177.708 176.000 0.024 0.000 0.980 84 Q CA 1.312 57.123 55.803 0.013 0.000 0.840 84 Q CB 0.168 28.912 28.738 0.009 0.000 0.898 84 Q HN 0.386 nan 8.270 nan 0.000 0.424 85 E N -0.095 120.122 120.200 0.028 0.000 2.077 85 E HA -0.192 4.159 4.350 0.001 0.000 0.193 85 E C 1.953 178.597 176.600 0.073 0.000 0.989 85 E CA 0.812 57.235 56.400 0.039 0.000 0.800 85 E CB -0.146 29.577 29.700 0.038 0.000 0.746 85 E HN 0.485 nan 8.360 nan 0.000 0.452 86 A N 1.606 124.482 122.820 0.092 0.000 1.908 86 A HA -0.195 4.126 4.320 0.001 0.000 0.218 86 A C 2.403 180.104 177.584 0.195 0.000 1.181 86 A CA 1.859 54.010 52.037 0.190 0.000 0.627 86 A CB -0.657 18.336 19.000 -0.012 0.000 0.818 86 A HN 0.308 nan 8.150 nan 0.000 0.445 87 A N -0.383 122.494 122.820 0.094 0.000 1.933 87 A HA -0.036 4.284 4.320 0.001 0.000 0.218 87 A C 2.147 179.774 177.584 0.072 0.000 1.175 87 A CA 1.529 53.616 52.037 0.083 0.000 0.628 87 A CB -0.548 18.478 19.000 0.044 0.000 0.814 87 A HN 0.493 nan 8.150 nan 0.000 0.444 88 L N -0.828 120.424 121.223 0.048 0.000 2.156 88 L HA -0.100 4.241 4.340 0.001 0.000 0.208 88 L C 2.461 179.332 176.870 0.002 0.000 1.095 88 L CA 0.576 55.429 54.840 0.020 0.000 0.770 88 L CB -0.536 41.528 42.059 0.008 0.000 0.914 88 L HN 0.218 nan 8.230 nan 0.000 0.439 89 V N 0.049 119.963 119.914 -0.001 0.000 2.287 89 V HA -0.316 3.805 4.120 0.001 0.000 0.248 89 V C 2.185 178.214 176.094 -0.109 0.000 1.053 89 V CA 1.995 64.213 62.300 -0.135 0.000 1.027 89 V CB -0.453 31.251 31.823 -0.197 0.000 0.646 89 V HN 0.436 nan 8.190 nan 0.000 0.447 90 D N -0.683 119.764 120.400 0.078 0.000 2.104 90 D HA -0.243 4.398 4.640 0.001 0.000 0.194 90 D C 2.061 178.411 176.300 0.084 0.000 0.994 90 D CA 1.757 55.844 54.000 0.145 0.000 0.830 90 D CB -0.303 40.623 40.800 0.210 0.000 0.959 90 D HN 0.384 nan 8.370 nan 0.000 0.452 91 M N 0.258 119.891 119.600 0.055 0.000 2.108 91 M HA -0.182 4.298 4.480 0.001 0.000 0.261 91 M C 1.982 178.307 176.300 0.042 0.000 1.066 91 M CA 1.218 56.541 55.300 0.037 0.000 1.107 91 M CB 0.094 32.703 32.600 0.015 0.000 1.356 91 M HN -0.127 nan 8.290 nan 0.000 0.406 92 V N 0.649 120.583 119.914 0.035 0.000 2.307 92 V HA -0.274 3.847 4.120 0.001 0.000 0.245 92 V C 1.974 178.128 176.094 0.100 0.000 1.045 92 V CA 2.240 64.596 62.300 0.094 0.000 1.024 92 V CB -1.056 30.781 31.823 0.023 0.000 0.651 92 V HN 0.568 nan 8.190 nan 0.000 0.449 93 N N 0.455 119.169 118.700 0.024 0.000 2.069 93 N HA -0.195 4.545 4.740 0.001 0.000 0.191 93 N C 1.457 177.030 175.510 0.105 0.000 1.031 93 N CA 1.736 54.827 53.050 0.068 0.000 0.852 93 N CB -0.213 38.360 38.487 0.142 0.000 1.018 93 N HN 0.437 nan 8.380 nan 0.000 0.423 94 D N -1.038 119.422 120.400 0.102 0.000 2.178 94 D HA -0.060 4.580 4.640 0.001 0.000 0.201 94 D C 1.802 178.163 176.300 0.102 0.000 0.980 94 D CA 1.180 55.234 54.000 0.091 0.000 0.842 94 D CB -0.742 40.102 40.800 0.073 0.000 0.948 94 D HN 0.462 nan 8.370 nan 0.000 0.472 95 G N 0.466 109.345 108.800 0.132 0.000 2.403 95 G HA2 -0.147 3.814 3.960 0.001 0.000 0.216 95 G HA3 -0.147 3.814 3.960 0.001 0.000 0.216 95 G C 1.843 176.931 174.900 0.313 0.000 1.154 95 G CA 0.436 45.644 45.100 0.180 0.000 0.784 95 G HN 0.222 nan 8.290 nan 0.000 0.538 96 V N 0.940 121.012 119.914 0.263 0.000 2.295 96 V HA -0.168 3.953 4.120 0.001 0.000 0.246 96 V C 2.664 178.818 176.094 0.101 0.000 1.049 96 V CA 2.312 64.668 62.300 0.094 0.000 1.024 96 V CB -0.361 31.441 31.823 -0.035 0.000 0.648 96 V HN 0.474 nan 8.190 nan 0.000 0.447 97 E N 0.631 120.890 120.200 0.099 0.000 2.085 97 E HA -0.254 4.096 4.350 0.001 0.000 0.194 97 E C 1.768 178.433 176.600 0.109 0.000 0.994 97 E CA 1.825 58.281 56.400 0.094 0.000 0.801 97 E CB -0.379 29.367 29.700 0.078 0.000 0.743 97 E HN 0.591 nan 8.360 nan 0.000 0.453 98 D N -0.108 120.358 120.400 0.111 0.000 2.117 98 D HA -0.139 4.502 4.640 0.001 0.000 0.197 98 D C 1.980 178.363 176.300 0.137 0.000 0.987 98 D CA 0.810 54.873 54.000 0.107 0.000 0.829 98 D CB -0.255 40.595 40.800 0.084 0.000 0.961 98 D HN 0.241 nan 8.370 nan 0.000 0.460 99 L N 0.378 121.696 121.223 0.158 0.000 2.072 99 L HA -0.090 4.251 4.340 0.001 0.000 0.205 99 L C 2.533 179.563 176.870 0.266 0.000 1.079 99 L CA 0.835 55.789 54.840 0.190 0.000 0.752 99 L CB -0.053 42.100 42.059 0.156 0.000 0.906 99 L HN -0.039 nan 8.230 nan 0.000 0.436 100 R N -0.729 119.897 120.500 0.211 0.000 2.105 100 R HA -0.262 4.078 4.340 0.001 0.000 0.239 100 R C 2.519 178.985 176.300 0.277 0.000 1.135 100 R CA 2.004 58.244 56.100 0.234 0.000 0.967 100 R CB -0.665 29.722 30.300 0.146 0.000 0.861 100 R HN 0.541 nan 8.270 nan 0.000 0.442 101 C N 1.027 120.453 119.300 0.211 0.000 2.429 101 C HA -0.044 4.417 4.460 0.001 0.000 0.277 101 C C 2.237 177.356 174.990 0.215 0.000 1.262 101 C CA 1.056 60.185 59.018 0.186 0.000 1.733 101 C CB -0.592 27.227 27.740 0.132 0.000 2.010 101 C HN 0.484 nan 8.230 nan 0.000 0.483 102 K N -0.945 119.610 120.400 0.259 0.000 2.057 102 K HA -0.151 4.169 4.320 0.001 0.000 0.206 102 K C 1.968 178.787 176.600 0.366 0.000 1.050 102 K CA 1.804 58.277 56.287 0.309 0.000 0.935 102 K CB -0.555 32.156 32.500 0.350 0.000 0.715 102 K HN 0.721 nan 8.250 nan 0.000 0.439 103 Y N 1.769 122.238 120.300 0.281 0.000 2.145 103 Y HA -0.257 4.294 4.550 0.002 0.000 0.286 103 Y C 2.026 177.929 175.900 0.004 0.000 1.145 103 Y CA 1.183 59.333 58.100 0.082 0.000 1.148 103 Y CB -0.299 38.239 38.460 0.130 0.000 0.981 103 Y HN -0.258 nan 8.280 nan 0.000 0.507 104 V N -0.553 119.475 119.914 0.190 0.000 2.407 104 V HA -0.298 3.822 4.120 0.001 0.000 0.248 104 V C 2.658 178.831 176.094 0.132 0.000 1.055 104 V CA 2.115 64.519 62.300 0.173 0.000 1.049 104 V CB -1.013 30.993 31.823 0.305 0.000 0.662 104 V HN 0.553 nan 8.190 nan 0.000 0.455 105 S N -0.381 115.382 115.700 0.106 0.000 2.382 105 S HA -0.174 4.297 4.470 0.001 0.000 0.228 105 S C 1.927 176.529 174.600 0.004 0.000 1.027 105 S CA 1.846 60.096 58.200 0.084 0.000 0.991 105 S CB -0.290 62.969 63.200 0.098 0.000 0.823 105 S HN 0.448 nan 8.310 nan 0.000 0.469 106 L N 1.658 122.818 121.223 -0.106 0.000 1.994 106 L HA 0.004 4.345 4.340 0.001 0.000 0.208 106 L C 2.088 178.835 176.870 -0.206 0.000 1.071 106 L CA 1.746 56.456 54.840 -0.217 0.000 0.745 106 L CB -0.701 41.047 42.059 -0.518 0.000 0.892 106 L HN 0.273 nan 8.230 nan 0.000 0.431 107 I N -0.695 119.655 120.570 -0.366 0.000 2.127 107 I HA -0.317 3.854 4.170 0.001 0.000 0.241 107 I C 2.481 178.375 176.117 -0.372 0.000 1.075 107 I CA 1.826 62.866 61.300 -0.433 0.000 1.334 107 I CB -1.418 36.083 38.000 -0.832 0.000 1.040 107 I HN 0.309 nan 8.210 nan 0.000 0.405 108 Y N 0.536 120.771 120.300 -0.109 0.000 2.519 108 Y HA -0.057 4.494 4.550 0.001 0.000 0.287 108 Y C 2.279 178.153 175.900 -0.044 0.000 1.128 108 Y CA 1.186 59.241 58.100 -0.075 0.000 1.282 108 Y CB -0.286 38.134 38.460 -0.066 0.000 1.027 108 Y HN 0.344 nan 8.280 nan 0.000 0.551 109 T N -5.506 109.102 114.554 0.089 0.000 3.009 109 T HA 0.224 4.575 4.350 0.001 0.000 0.267 109 T C 0.444 175.166 174.700 0.037 0.000 0.942 109 T CA 0.029 62.166 62.100 0.063 0.000 0.883 109 T CB -0.054 68.852 68.868 0.062 0.000 1.192 109 T HN 0.028 nan 8.240 nan 0.000 0.524 110 N N 0.126 118.840 118.700 0.023 0.000 2.550 110 N HA 0.261 5.001 4.740 0.001 0.000 0.277 110 N C -0.262 175.243 175.510 -0.008 0.000 1.595 110 N CA -0.481 52.576 53.050 0.012 0.000 0.888 110 N CB 0.053 38.543 38.487 0.004 0.000 1.424 110 N HN 0.273 nan 8.380 nan 0.000 0.501 111 Y N 1.887 122.123 120.300 -0.108 0.000 2.036 111 Y HA -0.183 4.368 4.550 0.001 0.000 0.273 111 Y C 2.130 177.976 175.900 -0.091 0.000 1.135 111 Y CA 2.351 60.367 58.100 -0.139 0.000 1.106 111 Y CB 0.286 38.643 38.460 -0.172 0.000 0.976 111 Y HN 0.210 nan 8.280 nan 0.000 0.483 112 E N 0.075 120.365 120.200 0.151 0.000 2.274 112 E HA -0.095 4.255 4.350 0.001 0.000 0.194 112 E C 2.002 178.588 176.600 -0.023 0.000 0.996 112 E CA 1.114 57.553 56.400 0.065 0.000 0.840 112 E CB -0.686 29.089 29.700 0.124 0.000 0.772 112 E HN 0.527 nan 8.360 nan 0.000 0.491 113 A N 1.160 123.969 122.820 -0.017 0.000 2.030 113 A HA 0.267 4.588 4.320 0.001 0.000 0.215 113 A C 2.280 179.843 177.584 -0.036 0.000 1.164 113 A CA 0.919 52.945 52.037 -0.019 0.000 0.697 113 A CB -0.250 18.750 19.000 -0.000 0.000 0.827 113 A HN 0.364 nan 8.150 nan 0.000 0.457 114 G N -1.013 107.746 108.800 -0.068 0.000 2.939 114 G HA2 0.042 4.003 3.960 0.001 0.000 0.216 114 G HA3 0.042 4.003 3.960 0.001 0.000 0.216 114 G C 1.356 176.214 174.900 -0.070 0.000 1.125 114 G CA 0.562 45.634 45.100 -0.047 0.000 0.766 114 G HN 0.406 nan 8.290 nan 0.000 0.541 115 K N 0.839 121.118 120.400 -0.201 0.000 2.034 115 K HA -0.179 4.141 4.320 0.001 0.000 0.214 115 K C 1.753 178.318 176.600 -0.058 0.000 1.051 115 K CA 1.891 58.031 56.287 -0.245 0.000 0.931 115 K CB -0.040 32.181 32.500 -0.465 0.000 0.715 115 K HN 0.125 nan 8.250 nan 0.000 0.446 116 D N 0.575 120.951 120.400 -0.040 0.000 2.144 116 D HA -0.127 4.513 4.640 0.001 0.000 0.200 116 D C 1.551 177.874 176.300 0.038 0.000 0.978 116 D CA 1.009 55.012 54.000 0.005 0.000 0.833 116 D CB -0.269 40.530 40.800 -0.002 0.000 0.961 116 D HN 0.246 nan 8.370 nan 0.000 0.470 117 D N -0.355 120.070 120.400 0.041 0.000 2.144 117 D HA -0.142 4.499 4.640 0.001 0.000 0.200 117 D C 1.864 178.214 176.300 0.082 0.000 0.978 117 D CA 0.504 54.534 54.000 0.050 0.000 0.833 117 D CB -0.402 40.423 40.800 0.042 0.000 0.961 117 D HN 0.272 nan 8.370 nan 0.000 0.470 118 Y N 1.256 121.549 120.300 -0.011 0.000 2.145 118 Y HA -0.235 4.316 4.550 0.001 0.000 0.286 118 Y C 2.189 178.116 175.900 0.046 0.000 1.145 118 Y CA 1.278 59.390 58.100 0.020 0.000 1.148 118 Y CB -0.211 38.252 38.460 0.004 0.000 0.981 118 Y HN -0.195 nan 8.280 nan 0.000 0.507 119 V N 0.991 121.039 119.914 0.223 0.000 2.427 119 V HA -0.291 3.830 4.120 0.001 0.000 0.248 119 V C 2.313 178.445 176.094 0.063 0.000 1.051 119 V CA 2.216 64.611 62.300 0.158 0.000 1.048 119 V CB -0.728 31.180 31.823 0.143 0.000 0.666 119 V HN 0.408 nan 8.190 nan 0.000 0.456 120 K N 1.136 121.560 120.400 0.040 0.000 2.097 120 K HA -0.089 4.232 4.320 0.001 0.000 0.205 120 K C 1.899 178.496 176.600 -0.005 0.000 1.050 120 K CA 1.622 57.921 56.287 0.020 0.000 0.938 120 K CB -0.279 32.231 32.500 0.017 0.000 0.718 120 K HN 0.404 nan 8.250 nan 0.000 0.442 121 A N 0.708 123.503 122.820 -0.043 0.000 2.218 121 A HA 0.070 4.391 4.320 0.001 0.000 0.209 121 A C 1.812 179.327 177.584 -0.116 0.000 1.168 121 A CA 0.162 52.151 52.037 -0.079 0.000 0.804 121 A CB -0.290 18.642 19.000 -0.113 0.000 0.834 121 A HN 0.348 nan 8.150 nan 0.000 0.482 122 L N 0.943 122.095 121.223 -0.119 0.000 2.042 122 L HA -0.066 4.275 4.340 0.001 0.000 0.210 122 L C -0.670 176.181 176.870 -0.033 0.000 1.076 122 L CA 2.464 57.233 54.840 -0.117 0.000 0.749 122 L CB -0.937 41.102 42.059 -0.033 0.000 0.893 122 L HN 0.206 nan 8.230 nan 0.000 0.432 123 P HA -0.108 nan 4.420 nan 0.000 0.218 123 P C 1.580 178.959 177.300 0.131 0.000 1.148 123 P CA 1.856 65.079 63.100 0.205 0.000 0.822 123 P CB -0.392 31.442 31.700 0.224 0.000 0.784 124 G N -0.265 108.555 108.800 0.033 0.000 2.484 124 G HA2 -0.185 3.775 3.960 0.001 0.000 0.218 124 G HA3 -0.185 3.775 3.960 0.001 0.000 0.218 124 G C 1.569 176.430 174.900 -0.064 0.000 1.130 124 G CA 0.315 45.411 45.100 -0.006 0.000 0.784 124 G HN 0.230 nan 8.290 nan 0.000 0.543 125 Q N -0.297 119.448 119.800 -0.092 0.000 2.331 125 Q HA 0.216 4.557 4.340 0.001 0.000 0.203 125 Q C 2.460 178.399 176.000 -0.102 0.000 0.944 125 Q CA 0.362 56.100 55.803 -0.109 0.000 0.892 125 Q CB 0.163 28.824 28.738 -0.128 0.000 0.983 125 Q HN 0.491 nan 8.270 nan 0.000 0.482 126 L N -0.213 120.914 121.223 -0.160 0.000 2.416 126 L HA 0.032 4.373 4.340 0.001 0.000 0.216 126 L C 2.234 178.881 176.870 -0.371 0.000 1.098 126 L CA 0.217 54.917 54.840 -0.234 0.000 0.840 126 L CB -0.101 41.639 42.059 -0.532 0.000 0.981 126 L HN 0.041 nan 8.230 nan 0.000 0.462 127 K N 0.759 120.990 120.400 -0.281 0.000 2.089 127 K HA -0.197 4.124 4.320 0.001 0.000 0.210 127 K C -0.609 175.882 176.600 -0.182 0.000 1.048 127 K CA 1.833 58.046 56.287 -0.123 0.000 0.926 127 K CB -0.783 31.741 32.500 0.040 0.000 0.714 127 K HN 0.175 nan 8.250 nan 0.000 0.448 128 P HA -0.149 nan 4.420 nan 0.000 0.216 128 P C 0.637 177.665 177.300 -0.453 0.000 1.150 128 P CA 1.260 64.097 63.100 -0.438 0.000 0.837 128 P CB 0.029 31.325 31.700 -0.674 0.000 0.786 129 F N -0.574 119.256 119.950 -0.200 0.000 2.293 129 F HA -0.045 4.482 4.527 -0.001 0.000 0.297 129 F C 2.398 178.062 175.800 -0.226 0.000 1.089 129 F CA 0.937 58.802 58.000 -0.226 0.000 1.377 129 F CB -1.049 37.794 39.000 -0.263 0.000 1.051 129 F HN -0.056 nan 8.300 nan 0.000 0.511 130 E N 0.300 120.462 120.200 -0.064 0.000 2.107 130 E HA -0.130 4.221 4.350 0.001 0.000 0.191 130 E C 2.034 178.625 176.600 -0.015 0.000 0.982 130 E CA 1.820 58.209 56.400 -0.019 0.000 0.809 130 E CB -0.376 29.384 29.700 0.100 0.000 0.756 130 E HN 0.201 nan 8.360 nan 0.000 0.459 131 T N 0.916 115.445 114.554 -0.041 0.000 2.746 131 T HA -0.110 4.240 4.350 0.001 0.000 0.267 131 T C 1.793 176.458 174.700 -0.058 0.000 1.039 131 T CA 1.299 63.371 62.100 -0.046 0.000 1.142 131 T CB -0.267 68.557 68.868 -0.073 0.000 0.866 131 T HN 0.123 nan 8.240 nan 0.000 0.444 132 L N 0.346 121.521 121.223 -0.080 0.000 2.012 132 L HA -0.102 4.238 4.340 0.001 0.000 0.210 132 L C 2.474 179.307 176.870 -0.061 0.000 1.073 132 L CA 0.799 55.599 54.840 -0.067 0.000 0.748 132 L CB -0.540 41.484 42.059 -0.057 0.000 0.891 132 L HN 0.218 nan 8.230 nan 0.000 0.431 133 L N -0.028 121.146 121.223 -0.082 0.000 2.046 133 L HA -0.203 4.138 4.340 0.001 0.000 0.208 133 L C 2.951 179.792 176.870 -0.049 0.000 1.077 133 L CA 2.268 57.052 54.840 -0.093 0.000 0.747 133 L CB -1.315 40.664 42.059 -0.133 0.000 0.896 133 L HN 0.433 nan 8.230 nan 0.000 0.432 134 S N -1.094 114.585 115.700 -0.035 0.000 2.440 134 S HA -0.232 4.238 4.470 0.001 0.000 0.238 134 S C 1.630 176.217 174.600 -0.021 0.000 1.010 134 S CA 1.151 59.339 58.200 -0.020 0.000 0.972 134 S CB -0.333 62.861 63.200 -0.010 0.000 0.774 134 S HN 0.644 nan 8.310 nan 0.000 0.501 135 Q N 0.510 120.294 119.800 -0.026 0.000 2.392 135 Q HA 0.273 4.614 4.340 0.001 0.000 0.203 135 Q C 0.008 175.998 176.000 -0.017 0.000 0.917 135 Q CA 0.052 55.842 55.803 -0.022 0.000 0.939 135 Q CB -0.019 28.704 28.738 -0.025 0.000 1.063 135 Q HN 0.494 nan 8.270 nan 0.000 0.516 136 N N 1.295 119.983 118.700 -0.019 0.000 2.816 136 N HA 0.062 4.803 4.740 0.001 0.000 0.236 136 N C -1.172 174.331 175.510 -0.012 0.000 1.076 136 N CA -0.093 52.950 53.050 -0.010 0.000 0.902 136 N CB 0.191 38.675 38.487 -0.006 0.000 1.149 136 N HN 0.020 nan 8.380 nan 0.000 0.506 137 Q N 1.765 121.560 119.800 -0.009 0.000 2.451 137 Q HA -0.195 4.145 4.340 0.001 0.000 0.305 137 Q C 0.743 176.732 176.000 -0.018 0.000 1.345 137 Q CA 0.776 56.572 55.803 -0.012 0.000 0.854 137 Q CB -1.865 26.866 28.738 -0.011 0.000 1.162 137 Q HN 0.912 nan 8.270 nan 0.000 0.440 138 G N -1.313 107.477 108.800 -0.016 0.000 2.187 138 G HA2 -0.161 3.800 3.960 0.001 0.000 0.261 138 G HA3 -0.161 3.800 3.960 0.001 0.000 0.261 138 G C 0.756 175.645 174.900 -0.019 0.000 1.000 138 G CA 0.725 45.816 45.100 -0.016 0.000 0.718 138 G HN 1.754 nan 8.290 nan 0.000 0.519 139 G N -1.222 107.563 108.800 -0.025 0.000 2.176 139 G HA2 -0.247 3.714 3.960 0.001 0.000 0.252 139 G HA3 -0.247 3.714 3.960 0.001 0.000 0.252 139 G C 0.896 175.780 174.900 -0.028 0.000 1.024 139 G CA 1.174 46.256 45.100 -0.030 0.000 0.755 139 G HN 0.788 nan 8.290 nan 0.000 0.507 140 K N -0.226 120.147 120.400 -0.046 0.000 2.358 140 K HA 0.176 4.497 4.320 0.001 0.000 0.197 140 K C 1.865 178.377 176.600 -0.147 0.000 1.025 140 K CA 1.312 57.556 56.287 -0.071 0.000 1.104 140 K CB 0.369 32.835 32.500 -0.056 0.000 0.855 140 K HN 0.737 nan 8.250 nan 0.000 0.531 141 T N -2.518 111.927 114.554 -0.181 0.000 1.594 141 T HA 0.422 4.772 4.350 0.001 0.000 0.179 141 T C 0.460 174.840 174.700 -0.532 0.000 0.686 141 T CA -0.445 61.404 62.100 -0.419 0.000 1.183 141 T CB 0.004 68.725 68.868 -0.244 0.000 3.378 141 T HN -0.150 nan 8.240 nan 0.000 0.412 142 F N -0.410 119.577 119.950 0.061 0.000 2.535 142 F HA 0.641 5.167 4.527 -0.002 0.000 0.367 142 F C 1.526 177.364 175.800 0.063 0.000 1.096 142 F CA -1.390 56.674 58.000 0.108 0.000 1.088 142 F CB 0.309 39.319 39.000 0.016 0.000 1.387 142 F HN 0.255 nan 8.300 nan 0.000 0.494 143 I N 0.204 120.928 120.570 0.256 0.000 2.353 143 I HA 0.014 4.185 4.170 0.001 0.000 0.248 143 I C 0.004 176.135 176.117 0.022 0.000 1.119 143 I CA 1.257 62.565 61.300 0.014 0.000 1.417 143 I CB 0.079 38.044 38.000 -0.059 0.000 1.078 143 I HN 0.070 nan 8.210 nan 0.000 0.421 144 V N 1.024 120.968 119.914 0.050 0.000 2.638 144 V HA 0.739 4.860 4.120 0.001 0.000 0.306 144 V C 0.358 176.491 176.094 0.064 0.000 1.052 144 V CA -0.384 61.932 62.300 0.028 0.000 0.885 144 V CB 0.550 32.364 31.823 -0.015 0.000 0.999 144 V HN 0.595 nan 8.190 nan 0.000 0.424 145 G N 4.798 113.635 108.800 0.061 0.000 2.645 145 G HA2 -0.166 3.795 3.960 0.001 0.000 0.246 145 G HA3 -0.166 3.795 3.960 0.001 0.000 0.246 145 G C -0.215 174.773 174.900 0.147 0.000 1.322 145 G CA 0.423 45.568 45.100 0.076 0.000 0.898 145 G HN 1.257 nan 8.290 nan 0.000 0.573 146 D N -0.842 119.653 120.400 0.160 0.000 2.720 146 D HA 0.511 5.152 4.640 0.001 0.000 0.285 146 D C 0.295 176.806 176.300 0.352 0.000 1.359 146 D CA -0.038 54.122 54.000 0.268 0.000 0.818 146 D CB 0.858 41.742 40.800 0.140 0.000 1.108 146 D HN 0.566 nan 8.370 nan 0.000 0.474 147 Q N 0.071 119.977 119.800 0.176 0.000 2.379 147 Q HA 0.478 4.818 4.340 0.001 0.000 0.278 147 Q C -1.233 174.349 176.000 -0.696 0.000 1.068 147 Q CA -0.803 54.889 55.803 -0.185 0.000 0.816 147 Q CB 2.706 31.388 28.738 -0.092 0.000 1.387 147 Q HN 0.326 nan 8.270 nan 0.000 0.413 148 I N 1.860 121.666 120.570 -1.274 0.000 2.754 148 I HA 0.275 4.445 4.170 0.001 0.000 0.285 148 I C -0.374 175.448 176.117 -0.492 0.000 1.166 148 I CA 0.575 61.152 61.300 -1.206 0.000 1.417 148 I CB 0.524 37.878 38.000 -1.076 0.000 1.382 148 I HN 0.815 nan 8.210 nan 0.000 0.588 149 S N 4.994 120.464 115.700 -0.383 0.000 2.671 149 S HA 0.352 4.823 4.470 0.001 0.000 0.299 149 S C 0.572 175.070 174.600 -0.170 0.000 1.116 149 S CA -0.614 57.433 58.200 -0.254 0.000 0.912 149 S CB 1.180 64.174 63.200 -0.342 0.000 1.130 149 S HN 0.658 nan 8.310 nan 0.000 0.501 150 F N 0.256 120.154 119.950 -0.086 0.000 2.269 150 F HA 0.193 4.720 4.527 -0.000 0.000 0.301 150 F C 2.164 177.947 175.800 -0.028 0.000 1.082 150 F CA 0.840 58.829 58.000 -0.018 0.000 1.360 150 F CB -1.107 37.783 39.000 -0.183 0.000 1.041 150 F HN 0.636 nan 8.300 nan 0.000 0.512 151 A N 0.557 122.941 122.820 -0.725 0.000 2.015 151 A HA -0.142 4.179 4.320 0.001 0.000 0.219 151 A C 2.000 179.483 177.584 -0.168 0.000 1.163 151 A CA 1.650 53.444 52.037 -0.406 0.000 0.646 151 A CB -0.920 17.793 19.000 -0.480 0.000 0.806 151 A HN 0.484 nan 8.150 nan 0.000 0.448 152 D N -1.050 119.237 120.400 -0.188 0.000 2.117 152 D HA -0.150 4.491 4.640 0.001 0.000 0.198 152 D C 1.595 177.798 176.300 -0.161 0.000 0.982 152 D CA 1.430 55.358 54.000 -0.121 0.000 0.828 152 D CB -0.266 40.376 40.800 -0.264 0.000 0.967 152 D HN 0.615 nan 8.370 nan 0.000 0.464 153 Y N 1.076 121.345 120.300 -0.051 0.000 2.224 153 Y HA -0.138 4.412 4.550 0.000 0.000 0.289 153 Y C 2.277 178.156 175.900 -0.034 0.000 1.146 153 Y CA 0.787 58.858 58.100 -0.050 0.000 1.182 153 Y CB -0.549 37.867 38.460 -0.074 0.000 0.983 153 Y HN -0.051 nan 8.280 nan 0.000 0.524 154 N N 0.435 119.202 118.700 0.112 0.000 2.142 154 N HA -0.139 4.602 4.740 0.001 0.000 0.186 154 N C 1.773 177.271 175.510 -0.019 0.000 1.023 154 N CA 0.818 53.897 53.050 0.048 0.000 0.852 154 N CB -0.410 38.112 38.487 0.058 0.000 0.998 154 N HN 0.297 nan 8.380 nan 0.000 0.424 155 L N 0.307 121.493 121.223 -0.062 0.000 2.056 155 L HA 0.002 4.343 4.340 0.001 0.000 0.207 155 L C 2.077 178.917 176.870 -0.049 0.000 1.078 155 L CA 1.209 55.958 54.840 -0.152 0.000 0.749 155 L CB -0.953 40.985 42.059 -0.201 0.000 0.901 155 L HN 0.228 nan 8.230 nan 0.000 0.433 156 L N -0.220 121.020 121.223 0.028 0.000 2.017 156 L HA -0.223 4.118 4.340 0.001 0.000 0.208 156 L C 2.172 179.060 176.870 0.030 0.000 1.073 156 L CA 2.294 57.150 54.840 0.027 0.000 0.745 156 L CB -1.005 41.034 42.059 -0.034 0.000 0.894 156 L HN 0.496 nan 8.230 nan 0.000 0.432 157 D N -0.915 119.512 120.400 0.045 0.000 2.104 157 D HA -0.270 4.371 4.640 0.001 0.000 0.194 157 D C 2.177 178.486 176.300 0.015 0.000 0.994 157 D CA 1.706 55.742 54.000 0.060 0.000 0.830 157 D CB -0.228 40.617 40.800 0.074 0.000 0.959 157 D HN 0.306 nan 8.370 nan 0.000 0.452 158 L N 0.016 121.225 121.223 -0.023 0.000 2.042 158 L HA -0.092 4.249 4.340 0.001 0.000 0.210 158 L C 2.218 179.121 176.870 0.054 0.000 1.076 158 L CA 1.429 56.255 54.840 -0.023 0.000 0.749 158 L CB -0.360 41.640 42.059 -0.098 0.000 0.893 158 L HN 0.213 nan 8.230 nan 0.000 0.432 159 L N -1.575 119.647 121.223 -0.003 0.000 2.056 159 L HA -0.216 4.125 4.340 0.001 0.000 0.207 159 L C 2.447 179.366 176.870 0.081 0.000 1.078 159 L CA 1.086 55.944 54.840 0.029 0.000 0.749 159 L CB -0.558 41.508 42.059 0.012 0.000 0.901 159 L HN 0.280 nan 8.230 nan 0.000 0.433 160 L N 0.224 121.485 121.223 0.063 0.000 2.083 160 L HA -0.204 4.137 4.340 0.001 0.000 0.209 160 L C 2.529 179.433 176.870 0.057 0.000 1.083 160 L CA 1.330 56.214 54.840 0.073 0.000 0.752 160 L CB -0.479 41.633 42.059 0.090 0.000 0.899 160 L HN 0.371 nan 8.230 nan 0.000 0.433 161 I N -3.926 116.641 120.570 -0.005 0.000 2.761 161 I HA -0.179 3.992 4.170 0.001 0.000 0.261 161 I C 2.086 178.125 176.117 -0.131 0.000 1.198 161 I CA 1.238 62.476 61.300 -0.102 0.000 1.482 161 I CB -0.514 37.309 38.000 -0.295 0.000 1.100 161 I HN 0.163 nan 8.210 nan 0.000 0.445 162 H N 1.067 120.119 119.070 -0.030 0.000 2.470 162 H HA 0.076 4.633 4.556 0.002 0.000 0.289 162 H C 2.058 177.441 175.328 0.092 0.000 1.033 162 H CA 1.063 57.150 56.048 0.065 0.000 1.331 162 H CB 0.222 30.020 29.762 0.060 0.000 1.414 162 H HN 0.298 nan 8.280 nan 0.000 0.545 163 E N 0.215 120.511 120.200 0.159 0.000 2.152 163 E HA -0.092 4.259 4.350 0.001 0.000 0.192 163 E C 2.226 178.886 176.600 0.101 0.000 0.983 163 E CA 0.549 57.024 56.400 0.125 0.000 0.818 163 E CB 0.096 29.858 29.700 0.102 0.000 0.758 163 E HN 0.285 nan 8.360 nan 0.000 0.467 164 V N 1.651 121.615 119.914 0.084 0.000 2.427 164 V HA -0.196 3.925 4.120 0.001 0.000 0.248 164 V C 2.453 178.599 176.094 0.088 0.000 1.051 164 V CA 1.125 63.468 62.300 0.073 0.000 1.048 164 V CB -0.383 31.475 31.823 0.057 0.000 0.666 164 V HN 0.241 nan 8.190 nan 0.000 0.456 165 L N -0.229 121.056 121.223 0.104 0.000 2.072 165 L HA 0.140 4.481 4.340 0.001 0.000 0.205 165 L C 1.165 178.112 176.870 0.127 0.000 1.079 165 L CA 1.372 56.287 54.840 0.124 0.000 0.752 165 L CB -0.034 42.105 42.059 0.133 0.000 0.906 165 L HN 0.388 nan 8.230 nan 0.000 0.436 166 A N 0.263 123.172 122.820 0.148 0.000 2.855 166 A HA 0.514 4.835 4.320 0.001 0.000 0.313 166 A C -2.586 175.071 177.584 0.122 0.000 1.173 166 A CA -1.136 50.984 52.037 0.138 0.000 0.753 166 A CB 0.323 19.433 19.000 0.183 0.000 1.200 166 A HN -0.015 nan 8.150 nan 0.000 0.442 167 P HA 0.249 nan 4.420 nan 0.000 0.264 167 P C 1.221 178.570 177.300 0.082 0.000 1.183 167 P CA 2.179 65.328 63.100 0.082 0.000 0.763 167 P CB 0.736 32.475 31.700 0.065 0.000 0.807 168 G N 2.454 111.304 108.800 0.083 0.000 2.162 168 G HA2 -0.376 3.585 3.960 0.001 0.000 0.260 168 G HA3 -0.376 3.585 3.960 0.001 0.000 0.260 168 G C 1.103 176.066 174.900 0.105 0.000 0.976 168 G CA 0.258 45.406 45.100 0.081 0.000 0.655 168 G HN 0.722 nan 8.290 nan 0.000 0.533 169 C N -1.341 118.037 119.300 0.131 0.000 2.422 169 C HA 0.376 4.836 4.460 0.001 0.000 0.286 169 C C 2.169 177.297 174.990 0.230 0.000 1.412 169 C CA 1.019 60.138 59.018 0.168 0.000 1.786 169 C CB -0.815 27.033 27.740 0.180 0.000 1.835 169 C HN 0.275 nan 8.230 nan 0.000 0.533 170 L N 1.067 122.414 121.223 0.207 0.000 2.607 170 L HA 0.210 4.550 4.340 0.001 0.000 0.228 170 L C 1.728 178.731 176.870 0.221 0.000 1.123 170 L CA 0.997 56.005 54.840 0.280 0.000 0.890 170 L CB -0.859 41.308 42.059 0.180 0.000 1.103 170 L HN 0.212 nan 8.230 nan 0.000 0.468 171 D N 0.530 121.006 120.400 0.126 0.000 2.178 171 D HA -0.105 4.536 4.640 0.001 0.000 0.201 171 D C 2.018 178.305 176.300 -0.022 0.000 0.980 171 D CA 1.352 55.382 54.000 0.050 0.000 0.842 171 D CB 0.241 41.059 40.800 0.030 0.000 0.948 171 D HN 0.282 nan 8.370 nan 0.000 0.472 172 A N -0.635 122.119 122.820 -0.110 0.000 2.238 172 A HA 0.104 4.425 4.320 0.001 0.000 0.208 172 A C 0.005 177.203 177.584 -0.645 0.000 1.177 172 A CA -0.027 51.782 52.037 -0.380 0.000 0.804 172 A CB -0.279 18.404 19.000 -0.528 0.000 0.823 172 A HN 0.052 nan 8.150 nan 0.000 0.482 173 F N -0.611 119.345 119.950 0.010 0.000 2.532 173 F HA 0.362 4.890 4.527 0.002 0.000 0.365 173 F C -1.974 173.832 175.800 0.010 0.000 1.112 173 F CA -2.230 55.774 58.000 0.007 0.000 1.082 173 F CB 1.755 40.762 39.000 0.011 0.000 1.319 173 F HN -0.041 nan 8.300 nan 0.000 0.457 174 P HA -0.121 nan 4.420 nan 0.000 0.217 174 P C 1.694 179.048 177.300 0.089 0.000 1.150 174 P CA 1.389 64.535 63.100 0.076 0.000 0.832 174 P CB 0.473 32.193 31.700 0.033 0.000 0.787 175 L N -1.800 119.480 121.223 0.096 0.000 2.072 175 L HA -0.096 4.245 4.340 0.001 0.000 0.205 175 L C 2.360 179.278 176.870 0.081 0.000 1.079 175 L CA 0.804 55.684 54.840 0.065 0.000 0.752 175 L CB -1.036 41.042 42.059 0.032 0.000 0.906 175 L HN -0.056 nan 8.230 nan 0.000 0.436 176 L N -0.320 120.959 121.223 0.094 0.000 2.056 176 L HA -0.133 4.208 4.340 0.001 0.000 0.207 176 L C 2.729 179.692 176.870 0.155 0.000 1.078 176 L CA 1.501 56.389 54.840 0.080 0.000 0.749 176 L CB -1.041 41.036 42.059 0.032 0.000 0.901 176 L HN 0.114 nan 8.230 nan 0.000 0.433 177 S N -0.404 115.384 115.700 0.147 0.000 2.353 177 S HA -0.230 4.241 4.470 0.001 0.000 0.222 177 S C 2.092 176.751 174.600 0.097 0.000 1.035 177 S CA 1.386 59.657 58.200 0.118 0.000 1.025 177 S CB -0.382 62.879 63.200 0.102 0.000 0.902 177 S HN 0.547 nan 8.310 nan 0.000 0.440 178 A N 0.114 122.988 122.820 0.090 0.000 1.933 178 A HA -0.117 4.204 4.320 0.001 0.000 0.218 178 A C 1.947 179.576 177.584 0.074 0.000 1.175 178 A CA 1.638 53.713 52.037 0.063 0.000 0.628 178 A CB -0.913 18.114 19.000 0.046 0.000 0.814 178 A HN 0.645 nan 8.150 nan 0.000 0.444 179 Y N 0.521 120.801 120.300 -0.034 0.000 2.181 179 Y HA -0.174 4.376 4.550 0.001 0.000 0.288 179 Y C 2.241 178.114 175.900 -0.045 0.000 1.146 179 Y CA 1.977 60.042 58.100 -0.057 0.000 1.164 179 Y CB -0.304 38.125 38.460 -0.052 0.000 0.982 179 Y HN 0.059 nan 8.280 nan 0.000 0.515 180 V N 0.257 120.189 119.914 0.029 0.000 2.343 180 V HA -0.252 3.869 4.120 0.001 0.000 0.247 180 V C 2.603 178.651 176.094 -0.077 0.000 1.051 180 V CA 1.914 64.179 62.300 -0.059 0.000 1.036 180 V CB -1.509 30.339 31.823 0.040 0.000 0.654 180 V HN 0.644 nan 8.190 nan 0.000 0.451 181 G N -0.349 108.431 108.800 -0.033 0.000 2.421 181 G HA2 -0.304 3.657 3.960 0.001 0.000 0.216 181 G HA3 -0.304 3.657 3.960 0.001 0.000 0.216 181 G C 1.712 176.574 174.900 -0.063 0.000 1.171 181 G CA 1.008 46.089 45.100 -0.032 0.000 0.775 181 G HN 0.451 nan 8.290 nan 0.000 0.543 182 R N -0.609 119.836 120.500 -0.092 0.000 2.066 182 R HA 0.055 4.396 4.340 0.001 0.000 0.232 182 R C 2.465 178.681 176.300 -0.139 0.000 1.131 182 R CA 0.976 57.007 56.100 -0.114 0.000 0.955 182 R CB -0.366 29.852 30.300 -0.136 0.000 0.851 182 R HN 0.294 nan 8.270 nan 0.000 0.432 183 L N 0.414 121.497 121.223 -0.234 0.000 2.056 183 L HA -0.054 4.287 4.340 0.001 0.000 0.207 183 L C 2.278 179.078 176.870 -0.117 0.000 1.078 183 L CA 1.615 56.325 54.840 -0.217 0.000 0.749 183 L CB -0.476 41.342 42.059 -0.402 0.000 0.901 183 L HN 0.108 nan 8.230 nan 0.000 0.433 184 S N -0.745 114.892 115.700 -0.106 0.000 2.469 184 S HA -0.077 4.394 4.470 0.001 0.000 0.238 184 S C 1.820 176.401 174.600 -0.032 0.000 0.998 184 S CA 0.898 59.064 58.200 -0.057 0.000 0.957 184 S CB -0.269 62.902 63.200 -0.049 0.000 0.764 184 S HN 0.473 nan 8.310 nan 0.000 0.514 185 A N 0.928 123.727 122.820 -0.034 0.000 2.308 185 A HA 0.240 4.561 4.320 0.001 0.000 0.217 185 A C 0.729 178.312 177.584 -0.002 0.000 1.216 185 A CA -0.330 51.697 52.037 -0.016 0.000 0.864 185 A CB 0.055 19.043 19.000 -0.020 0.000 0.902 185 A HN 0.322 nan 8.150 nan 0.000 0.499 186 R N 0.647 121.149 120.500 0.003 0.000 2.522 186 R HA 0.155 4.496 4.340 0.001 0.000 0.284 186 R C -1.777 174.544 176.300 0.036 0.000 1.032 186 R CA -1.244 54.872 56.100 0.028 0.000 1.049 186 R CB 0.151 30.478 30.300 0.045 0.000 0.956 186 R HN 0.113 nan 8.270 nan 0.000 0.422 187 P HA -0.240 nan 4.420 nan 0.000 0.214 187 P C 0.424 177.756 177.300 0.054 0.000 1.169 187 P CA 1.557 64.681 63.100 0.040 0.000 0.908 187 P CB 0.197 31.919 31.700 0.037 0.000 0.791 188 K N -1.273 119.165 120.400 0.063 0.000 2.148 188 K HA -0.104 4.217 4.320 0.001 0.000 0.204 188 K C 2.008 178.674 176.600 0.110 0.000 1.050 188 K CA 0.853 57.189 56.287 0.081 0.000 0.942 188 K CB -0.732 31.811 32.500 0.071 0.000 0.724 188 K HN 0.045 nan 8.250 nan 0.000 0.446 189 L N 1.836 123.119 121.223 0.100 0.000 2.109 189 L HA -0.105 4.236 4.340 0.001 0.000 0.207 189 L C 2.200 179.128 176.870 0.096 0.000 1.086 189 L CA 1.713 56.626 54.840 0.122 0.000 0.760 189 L CB -0.297 41.825 42.059 0.106 0.000 0.910 189 L HN -0.008 nan 8.230 nan 0.000 0.437 190 K N -0.559 119.874 120.400 0.054 0.000 2.057 190 K HA -0.176 4.144 4.320 0.001 0.000 0.207 190 K C 1.967 178.582 176.600 0.025 0.000 1.049 190 K CA 1.383 57.683 56.287 0.020 0.000 0.931 190 K CB -0.208 32.303 32.500 0.017 0.000 0.714 190 K HN 0.419 nan 8.250 nan 0.000 0.440 191 A N 0.725 123.581 122.820 0.060 0.000 1.902 191 A HA -0.161 4.159 4.320 0.001 0.000 0.217 191 A C 2.000 179.636 177.584 0.086 0.000 1.181 191 A CA 1.363 53.440 52.037 0.067 0.000 0.623 191 A CB -0.819 18.235 19.000 0.090 0.000 0.818 191 A HN 0.525 nan 8.150 nan 0.000 0.443 192 F N 0.714 120.662 119.950 -0.004 0.000 2.102 192 F HA -0.109 4.419 4.527 0.002 0.000 0.298 192 F C 1.853 177.603 175.800 -0.083 0.000 1.105 192 F CA 1.664 59.666 58.000 0.003 0.000 1.239 192 F CB -0.269 38.753 39.000 0.037 0.000 0.991 192 F HN 0.125 nan 8.300 nan 0.000 0.474 193 L N -0.212 120.836 121.223 -0.292 0.000 2.275 193 L HA -0.122 4.219 4.340 0.001 0.000 0.215 193 L C 2.432 179.157 176.870 -0.242 0.000 1.119 193 L CA 0.955 55.460 54.840 -0.558 0.000 0.790 193 L CB -1.014 40.817 42.059 -0.380 0.000 0.919 193 L HN 0.270 nan 8.230 nan 0.000 0.443 194 A N -0.575 122.170 122.820 -0.125 0.000 2.238 194 A HA 0.061 4.382 4.320 0.001 0.000 0.210 194 A C 1.320 178.884 177.584 -0.035 0.000 1.179 194 A CA 0.306 52.318 52.037 -0.043 0.000 0.827 194 A CB -0.154 18.834 19.000 -0.020 0.000 0.856 194 A HN 0.396 nan 8.150 nan 0.000 0.488 195 S N -0.261 115.389 115.700 -0.082 0.000 2.592 195 S HA 0.364 4.835 4.470 0.001 0.000 0.271 195 S C -1.575 172.999 174.600 -0.042 0.000 1.326 195 S CA -0.911 57.252 58.200 -0.060 0.000 1.024 195 S CB 1.018 64.176 63.200 -0.070 0.000 0.921 195 S HN 0.070 nan 8.310 nan 0.000 0.527 196 P HA -0.165 nan 4.420 nan 0.000 0.216 196 P C 1.373 178.664 177.300 -0.015 0.000 1.150 196 P CA 1.561 64.654 63.100 -0.013 0.000 0.837 196 P CB -0.210 31.487 31.700 -0.006 0.000 0.786 197 E N -1.598 118.597 120.200 -0.009 0.000 2.265 197 E HA -0.237 4.114 4.350 0.001 0.000 0.196 197 E C 1.773 178.381 176.600 0.014 0.000 0.996 197 E CA 0.918 57.335 56.400 0.028 0.000 0.832 197 E CB -0.866 28.892 29.700 0.096 0.000 0.756 197 E HN 0.307 nan 8.360 nan 0.000 0.491 198 Y N 0.969 121.132 120.300 -0.230 0.000 2.314 198 Y HA 0.056 4.607 4.550 0.001 0.000 0.294 198 Y C 2.217 178.042 175.900 -0.125 0.000 1.139 198 Y CA 0.700 58.644 58.100 -0.260 0.000 1.162 198 Y CB 0.023 38.097 38.460 -0.643 0.000 1.121 198 Y HN -0.133 nan 8.280 nan 0.000 0.529 199 V N 1.436 121.346 119.914 -0.007 0.000 2.427 199 V HA -0.252 3.869 4.120 0.001 0.000 0.248 199 V C 1.084 177.125 176.094 -0.088 0.000 1.051 199 V CA 2.031 64.310 62.300 -0.035 0.000 1.048 199 V CB -0.604 31.245 31.823 0.044 0.000 0.666 199 V HN 0.450 nan 8.190 nan 0.000 0.456 200 N N -0.004 118.656 118.700 -0.067 0.000 2.314 200 N HA 0.152 4.893 4.740 0.001 0.000 0.200 200 N C -0.119 175.355 175.510 -0.059 0.000 1.135 200 N CA 0.111 53.130 53.050 -0.051 0.000 0.835 200 N CB 0.387 38.859 38.487 -0.026 0.000 0.989 200 N HN 0.294 nan 8.380 nan 0.000 0.478 201 L N 2.056 123.220 121.223 -0.099 0.000 2.307 201 L HA 0.477 4.817 4.340 0.001 0.000 0.284 201 L C -2.185 174.623 176.870 -0.103 0.000 1.023 201 L CA -2.195 52.598 54.840 -0.078 0.000 0.810 201 L CB 1.277 43.298 42.059 -0.064 0.000 1.231 201 L HN -0.088 nan 8.230 nan 0.000 0.423 202 P HA 0.161 nan 4.420 nan 0.000 0.272 202 P C 0.915 178.181 177.300 -0.055 0.000 1.223 202 P CA -0.002 63.058 63.100 -0.066 0.000 0.784 202 P CB 0.902 32.570 31.700 -0.053 0.000 0.923 203 I N -0.308 120.232 120.570 -0.051 0.000 2.286 203 I HA -0.090 4.080 4.170 0.001 0.000 0.245 203 I C 1.112 177.257 176.117 0.047 0.000 1.104 203 I CA 1.322 62.616 61.300 -0.009 0.000 1.397 203 I CB -0.294 37.713 38.000 0.012 0.000 1.072 203 I HN 0.349 nan 8.210 nan 0.000 0.417 204 N N -0.014 118.686 118.700 -0.000 0.000 2.545 204 N HA 0.246 4.987 4.740 0.001 0.000 0.289 204 N C 0.741 176.251 175.510 0.000 0.000 1.279 204 N CA 0.027 53.081 53.050 0.005 0.000 0.824 204 N CB 1.119 39.477 38.487 -0.215 0.000 1.395 204 N HN -0.021 nan 8.380 nan 0.000 0.526 205 G N 0.612 109.484 108.800 0.120 0.000 2.421 205 G HA2 -0.242 3.718 3.960 0.001 0.000 0.216 205 G HA3 -0.242 3.718 3.960 0.001 0.000 0.216 205 G C 0.809 175.711 174.900 0.004 0.000 1.171 205 G CA 0.761 45.907 45.100 0.076 0.000 0.775 205 G HN 0.686 nan 8.290 nan 0.000 0.543 206 N N 0.292 118.978 118.700 -0.023 0.000 2.322 206 N HA 0.243 4.984 4.740 0.001 0.000 0.216 206 N C 1.360 176.777 175.510 -0.156 0.000 1.144 206 N CA 0.373 53.371 53.050 -0.086 0.000 0.830 206 N CB -0.151 38.283 38.487 -0.089 0.000 1.034 206 N HN 0.490 nan 8.380 nan 0.000 0.484 207 G N -0.149 108.558 108.800 -0.155 0.000 2.168 207 G HA2 -0.328 3.633 3.960 0.001 0.000 0.263 207 G HA3 -0.328 3.633 3.960 0.001 0.000 0.263 207 G C -0.263 174.483 174.900 -0.257 0.000 0.977 207 G CA 0.536 45.534 45.100 -0.170 0.000 0.659 207 G HN 0.525 nan 8.290 nan 0.000 0.533 208 K N 0.130 120.310 120.400 -0.365 0.000 2.208 208 K HA 0.697 5.018 4.320 0.001 0.000 0.247 208 K C 0.375 176.722 176.600 -0.422 0.000 0.953 208 K CA -0.437 55.506 56.287 -0.573 0.000 0.837 208 K CB 1.564 33.514 32.500 -0.917 0.000 1.131 208 K HN 0.645 nan 8.250 nan 0.000 0.431 209 Q N 0.000 119.600 119.800 -0.334 0.000 2.315 209 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 209 Q CA 0.000 55.763 55.803 -0.067 0.000 1.022 209 Q CB 0.000 28.714 28.738 -0.040 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481