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 3nn1_1_D DATA FIRST_RESID 1 DATA SEQUENCE ADREKLLTES GVYGTFATFQ MDHDWWDLPG ESRVISVAEV KGLVEQWSGK DATA SEQUENCE ILVESYLLRG LSDHADLMFR VHARTLSDTQ QFLSAFMGTR LGRHLTSGGL DATA SEQUENCE LHGVSKKPTY VAGFPESMKT ELQVNGESGS RPYAIVIPIK KDAEWWALDQ DATA SEQUENCE EARTALMQEH TQAALPYLKT VKRKLYHSTG LDDVDFITYF ETERLEDFHN DATA SEQUENCE LVRALQQVKE FRHNRRFGHP TLLGTMSPLD EILEKFAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.576 177.584 -0.013 0.000 1.274 1 A CA 0.000 52.031 52.037 -0.009 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 D N 0.516 120.909 120.400 -0.012 0.000 2.178 2 D HA -0.086 4.554 4.640 -0.001 0.000 0.202 2 D C 1.848 178.136 176.300 -0.020 0.000 0.974 2 D CA 1.328 55.320 54.000 -0.013 0.000 0.841 2 D CB -0.181 40.614 40.800 -0.009 0.000 0.953 2 D HN 0.519 nan 8.370 nan 0.000 0.478 3 R N 1.292 121.779 120.500 -0.023 0.000 2.070 3 R HA -0.151 4.188 4.340 -0.001 0.000 0.233 3 R C 2.022 178.293 176.300 -0.049 0.000 1.137 3 R CA 1.364 57.444 56.100 -0.033 0.000 0.945 3 R CB -0.083 30.202 30.300 -0.026 0.000 0.845 3 R HN 0.032 nan 8.270 nan 0.000 0.430 4 E N 0.308 120.487 120.200 -0.036 0.000 2.085 4 E HA -0.208 4.141 4.350 -0.001 0.000 0.194 4 E C 1.932 178.504 176.600 -0.048 0.000 0.994 4 E CA 1.691 58.069 56.400 -0.037 0.000 0.801 4 E CB 0.165 29.854 29.700 -0.019 0.000 0.743 4 E HN 0.300 nan 8.360 nan 0.000 0.453 5 K N 0.053 120.430 120.400 -0.038 0.000 2.009 5 K HA -0.165 4.155 4.320 -0.001 0.000 0.210 5 K C 2.207 178.774 176.600 -0.055 0.000 1.049 5 K CA 1.316 57.580 56.287 -0.037 0.000 0.929 5 K CB -0.220 32.267 32.500 -0.022 0.000 0.714 5 K HN 0.173 nan 8.250 nan 0.000 0.440 6 L N 0.883 122.068 121.223 -0.063 0.000 2.079 6 L HA -0.205 4.134 4.340 -0.001 0.000 0.210 6 L C 2.194 178.931 176.870 -0.221 0.000 1.081 6 L CA 1.057 55.846 54.840 -0.084 0.000 0.752 6 L CB -0.273 41.758 42.059 -0.047 0.000 0.896 6 L HN 0.226 nan 8.230 nan 0.000 0.433 7 L N -1.064 120.008 121.223 -0.251 0.000 2.395 7 L HA -0.072 4.267 4.340 -0.001 0.000 0.218 7 L C 2.216 178.976 176.870 -0.183 0.000 1.130 7 L CA 1.303 55.945 54.840 -0.331 0.000 0.826 7 L CB -0.383 41.547 42.059 -0.216 0.000 0.941 7 L HN 0.448 nan 8.230 nan 0.000 0.451 8 T N -5.758 108.729 114.554 -0.113 0.000 2.954 8 T HA 0.156 4.506 4.350 -0.001 0.000 0.252 8 T C 0.706 175.373 174.700 -0.054 0.000 0.983 8 T CA -0.395 61.665 62.100 -0.067 0.000 0.941 8 T CB 0.253 69.098 68.868 -0.038 0.000 1.141 8 T HN 0.077 nan 8.240 nan 0.000 0.500 9 E N 2.762 122.930 120.200 -0.053 0.000 2.373 9 E HA 0.430 4.779 4.350 -0.001 0.000 0.263 9 E C 0.106 176.681 176.600 -0.042 0.000 1.073 9 E CA -0.387 55.989 56.400 -0.039 0.000 0.894 9 E CB 0.987 30.669 29.700 -0.030 0.000 1.008 9 E HN 0.555 nan 8.360 nan 0.000 0.420 10 S N 0.469 116.143 115.700 -0.042 0.000 2.614 10 S HA 0.418 4.888 4.470 -0.001 0.000 0.265 10 S C 1.077 175.638 174.600 -0.065 0.000 1.303 10 S CA -0.184 57.983 58.200 -0.055 0.000 1.000 10 S CB 1.191 64.357 63.200 -0.056 0.000 0.935 10 S HN 0.880 nan 8.310 nan 0.000 0.551 11 G N -0.484 108.253 108.800 -0.104 0.000 2.155 11 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.257 11 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.257 11 G C -0.059 174.730 174.900 -0.186 0.000 0.983 11 G CA 0.121 45.133 45.100 -0.147 0.000 0.676 11 G HN 1.145 nan 8.290 nan 0.000 0.528 12 V N 0.580 120.413 119.914 -0.135 0.000 2.472 12 V HA 0.558 4.678 4.120 -0.001 0.000 0.290 12 V C 0.197 176.252 176.094 -0.066 0.000 1.037 12 V CA -1.090 61.190 62.300 -0.035 0.000 0.908 12 V CB 1.153 33.016 31.823 0.066 0.000 0.985 12 V HN 0.224 nan 8.190 nan 0.000 0.454 13 Y N 2.180 122.571 120.300 0.152 0.000 2.336 13 Y HA 0.573 5.122 4.550 -0.002 0.000 0.335 13 Y C 0.961 176.933 175.900 0.121 0.000 1.046 13 Y CA -0.026 58.161 58.100 0.146 0.000 1.198 13 Y CB 1.235 39.730 38.460 0.060 0.000 1.182 13 Y HN 0.712 nan 8.280 nan 0.000 0.502 14 G N 1.923 110.858 108.800 0.224 0.000 2.372 14 G HA2 0.537 4.497 3.960 -0.001 0.000 0.323 14 G HA3 0.537 4.497 3.960 -0.001 0.000 0.323 14 G C -0.913 173.797 174.900 -0.317 0.000 1.152 14 G CA -0.545 44.378 45.100 -0.295 0.000 0.906 14 G HN 0.488 nan 8.290 nan 0.000 0.460 15 T N 1.577 115.842 114.554 -0.481 0.000 2.841 15 T HA 0.519 4.868 4.350 -0.001 0.000 0.283 15 T C -1.176 173.152 174.700 -0.620 0.000 1.000 15 T CA -0.129 61.806 62.100 -0.274 0.000 0.977 15 T CB 1.037 69.910 68.868 0.008 0.000 0.979 15 T HN 0.273 nan 8.240 nan 0.000 0.446 16 F N 2.046 121.831 119.950 -0.274 0.000 2.427 16 F HA 0.664 5.191 4.527 -0.002 0.000 0.348 16 F C 0.328 176.002 175.800 -0.211 0.000 1.125 16 F CA -0.896 56.965 58.000 -0.232 0.000 0.989 16 F CB 1.348 40.189 39.000 -0.265 0.000 1.165 16 F HN 0.628 nan 8.300 nan 0.000 0.442 17 A N 2.509 125.306 122.820 -0.039 0.000 2.319 17 A HA 0.770 5.090 4.320 -0.001 0.000 0.310 17 A C -0.466 176.912 177.584 -0.343 0.000 1.152 17 A CA -0.538 51.389 52.037 -0.184 0.000 0.783 17 A CB 0.801 19.812 19.000 0.019 0.000 1.184 17 A HN 0.586 nan 8.150 nan 0.000 0.474 18 T N 2.205 116.427 114.554 -0.553 0.000 2.859 18 T HA 0.737 5.086 4.350 -0.001 0.000 0.281 18 T C -1.010 173.233 174.700 -0.761 0.000 1.005 18 T CA 0.152 61.986 62.100 -0.443 0.000 1.025 18 T CB 0.376 69.118 68.868 -0.209 0.000 0.977 18 T HN 0.376 nan 8.240 nan 0.000 0.458 19 F N 1.119 121.053 119.950 -0.027 0.000 2.601 19 F HA 0.550 5.076 4.527 -0.001 0.000 0.309 19 F C 0.022 175.826 175.800 0.006 0.000 1.089 19 F CA -1.033 56.961 58.000 -0.011 0.000 0.940 19 F CB 2.294 41.291 39.000 -0.004 0.000 1.273 19 F HN 0.351 nan 8.300 nan 0.000 0.450 20 Q N 2.356 122.268 119.800 0.186 0.000 2.356 20 Q HA 0.596 4.935 4.340 -0.001 0.000 0.270 20 Q C -1.294 174.701 176.000 -0.008 0.000 1.058 20 Q CA -1.247 54.626 55.803 0.117 0.000 0.802 20 Q CB 2.321 31.132 28.738 0.122 0.000 1.303 20 Q HN 0.724 nan 8.270 nan 0.000 0.444 21 M N 4.108 123.624 119.600 -0.139 0.000 2.200 21 M HA 0.152 4.631 4.480 -0.001 0.000 0.355 21 M C -0.899 175.262 176.300 -0.232 0.000 1.283 21 M CA -0.197 54.815 55.300 -0.480 0.000 1.124 21 M CB 0.463 32.336 32.600 -1.213 0.000 1.625 21 M HN 0.636 nan 8.290 nan 0.000 0.463 22 D N 2.529 122.831 120.400 -0.162 0.000 2.360 22 D HA 0.035 4.674 4.640 -0.001 0.000 0.242 22 D C 0.375 176.721 176.300 0.076 0.000 1.184 22 D CA 0.323 54.349 54.000 0.043 0.000 0.930 22 D CB 0.318 41.195 40.800 0.129 0.000 1.161 22 D HN 0.724 nan 8.370 nan 0.000 0.447 23 H N -0.616 118.570 119.070 0.195 0.000 2.357 23 H HA -0.078 4.477 4.556 -0.001 0.000 0.301 23 H C 1.498 176.988 175.328 0.269 0.000 1.082 23 H CA 1.904 58.149 56.048 0.329 0.000 1.342 23 H CB -0.126 29.785 29.762 0.250 0.000 1.389 23 H HN 0.632 nan 8.280 nan 0.000 0.511 24 D N 0.697 121.278 120.400 0.302 0.000 2.309 24 D HA -0.229 4.411 4.640 -0.001 0.000 0.212 24 D C 1.980 178.293 176.300 0.021 0.000 0.968 24 D CA 0.485 54.594 54.000 0.181 0.000 0.882 24 D CB -0.751 40.156 40.800 0.178 0.000 0.918 24 D HN 0.600 nan 8.370 nan 0.000 0.503 25 W N 1.169 122.260 121.300 -0.347 0.000 2.304 25 W HA -0.260 4.400 4.660 -0.001 0.000 0.315 25 W C 1.097 177.334 176.519 -0.470 0.000 1.233 25 W CA 1.270 58.172 57.345 -0.738 0.000 1.261 25 W CB -0.846 28.058 29.460 -0.928 0.000 1.150 25 W HN 0.065 nan 8.180 nan 0.000 0.494 26 W N 0.932 122.182 121.300 -0.083 0.000 2.699 26 W HA -0.106 4.553 4.660 -0.001 0.000 0.249 26 W C 1.930 178.354 176.519 -0.160 0.000 1.280 26 W CA 0.650 57.909 57.345 -0.142 0.000 1.345 26 W CB -0.590 28.897 29.460 0.046 0.000 1.128 26 W HN -0.171 nan 8.180 nan 0.000 0.642 27 D N 0.286 120.709 120.400 0.039 0.000 2.317 27 D HA 0.023 4.662 4.640 -0.001 0.000 0.211 27 D C 0.780 177.019 176.300 -0.102 0.000 0.966 27 D CA 0.634 54.632 54.000 -0.004 0.000 0.876 27 D CB -0.122 40.695 40.800 0.028 0.000 0.927 27 D HN 0.104 nan 8.370 nan 0.000 0.519 28 L N 2.233 123.307 121.223 -0.249 0.000 2.426 28 L HA 0.193 4.532 4.340 -0.001 0.000 0.271 28 L C -2.000 174.712 176.870 -0.264 0.000 1.169 28 L CA -1.771 52.892 54.840 -0.296 0.000 0.836 28 L CB -0.100 41.653 42.059 -0.510 0.000 1.112 28 L HN -0.273 nan 8.230 nan 0.000 0.465 29 P HA -0.060 nan 4.420 nan 0.000 0.265 29 P C 0.786 177.989 177.300 -0.161 0.000 1.187 29 P CA 0.205 63.227 63.100 -0.129 0.000 0.766 29 P CB 0.616 32.261 31.700 -0.090 0.000 0.820 30 G N 2.738 111.477 108.800 -0.102 0.000 2.586 30 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.218 30 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.218 30 G C 1.286 176.138 174.900 -0.081 0.000 1.216 30 G CA 0.502 45.554 45.100 -0.080 0.000 0.786 30 G HN 0.493 nan 8.290 nan 0.000 0.583 31 E N 0.355 120.523 120.200 -0.052 0.000 2.265 31 E HA -0.072 4.277 4.350 -0.001 0.000 0.196 31 E C 2.749 179.318 176.600 -0.051 0.000 0.996 31 E CA 0.690 57.069 56.400 -0.034 0.000 0.832 31 E CB -0.201 29.488 29.700 -0.019 0.000 0.756 31 E HN 0.348 nan 8.360 nan 0.000 0.491 32 S N -0.026 115.619 115.700 -0.092 0.000 2.382 32 S HA -0.104 4.365 4.470 -0.001 0.000 0.228 32 S C 1.831 176.345 174.600 -0.144 0.000 1.027 32 S CA 0.886 59.020 58.200 -0.110 0.000 0.991 32 S CB 0.106 63.218 63.200 -0.147 0.000 0.823 32 S HN 0.249 nan 8.310 nan 0.000 0.469 33 R N -0.028 120.329 120.500 -0.238 0.000 2.127 33 R HA 0.073 4.412 4.340 -0.001 0.000 0.217 33 R C 2.174 178.492 176.300 0.031 0.000 1.074 33 R CA 0.935 56.865 56.100 -0.284 0.000 0.991 33 R CB -0.416 29.487 30.300 -0.663 0.000 0.895 33 R HN 0.265 nan 8.270 nan 0.000 0.450 34 V N 1.760 121.685 119.914 0.019 0.000 2.287 34 V HA -0.268 3.851 4.120 -0.001 0.000 0.248 34 V C 2.263 178.401 176.094 0.073 0.000 1.053 34 V CA 1.804 64.144 62.300 0.067 0.000 1.027 34 V CB -0.373 31.476 31.823 0.042 0.000 0.646 34 V HN 0.289 nan 8.190 nan 0.000 0.447 35 I N -0.231 120.366 120.570 0.045 0.000 2.315 35 I HA -0.182 3.987 4.170 -0.001 0.000 0.248 35 I C 2.476 178.638 176.117 0.075 0.000 1.117 35 I CA 1.402 62.731 61.300 0.048 0.000 1.404 35 I CB -0.336 37.679 38.000 0.025 0.000 1.071 35 I HN 0.272 nan 8.210 nan 0.000 0.419 36 S N 0.283 116.044 115.700 0.102 0.000 2.406 36 S HA -0.090 4.379 4.470 -0.001 0.000 0.228 36 S C 2.078 176.772 174.600 0.157 0.000 1.020 36 S CA 0.775 59.062 58.200 0.145 0.000 0.965 36 S CB -0.073 63.269 63.200 0.236 0.000 0.798 36 S HN 0.211 nan 8.310 nan 0.000 0.488 37 V N 2.016 122.045 119.914 0.191 0.000 2.407 37 V HA -0.182 3.938 4.120 -0.001 0.000 0.248 37 V C 2.602 178.777 176.094 0.134 0.000 1.055 37 V CA 1.586 63.990 62.300 0.174 0.000 1.049 37 V CB -1.120 30.821 31.823 0.196 0.000 0.662 37 V HN 0.532 nan 8.190 nan 0.000 0.455 38 A N -0.314 122.572 122.820 0.111 0.000 1.902 38 A HA -0.288 4.031 4.320 -0.001 0.000 0.217 38 A C 2.264 179.905 177.584 0.094 0.000 1.181 38 A CA 2.022 54.114 52.037 0.092 0.000 0.623 38 A CB -0.515 18.528 19.000 0.071 0.000 0.818 38 A HN 0.635 nan 8.150 nan 0.000 0.443 39 E N -0.135 120.118 120.200 0.088 0.000 2.070 39 E HA -0.179 4.171 4.350 -0.001 0.000 0.197 39 E C 1.860 178.529 176.600 0.116 0.000 1.004 39 E CA 1.822 58.272 56.400 0.084 0.000 0.805 39 E CB -0.187 29.548 29.700 0.058 0.000 0.744 39 E HN 0.337 nan 8.360 nan 0.000 0.451 40 V N 1.470 121.466 119.914 0.136 0.000 2.343 40 V HA -0.264 3.855 4.120 -0.001 0.000 0.247 40 V C 2.545 178.778 176.094 0.232 0.000 1.051 40 V CA 2.191 64.623 62.300 0.220 0.000 1.036 40 V CB -0.645 31.346 31.823 0.279 0.000 0.654 40 V HN 0.312 nan 8.190 nan 0.000 0.451 41 K N 0.521 121.028 120.400 0.178 0.000 2.097 41 K HA -0.156 4.163 4.320 -0.001 0.000 0.206 41 K C 2.124 178.804 176.600 0.132 0.000 1.049 41 K CA 1.766 58.142 56.287 0.149 0.000 0.933 41 K CB -0.548 32.021 32.500 0.115 0.000 0.717 41 K HN 0.487 nan 8.250 nan 0.000 0.442 42 G N 1.441 110.314 108.800 0.123 0.000 2.403 42 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.216 42 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.216 42 G C 1.410 176.397 174.900 0.145 0.000 1.154 42 G CA 0.612 45.776 45.100 0.107 0.000 0.784 42 G HN 0.302 nan 8.290 nan 0.000 0.538 43 L N 0.928 122.270 121.223 0.197 0.000 2.017 43 L HA -0.036 4.304 4.340 -0.001 0.000 0.208 43 L C 2.887 180.007 176.870 0.416 0.000 1.073 43 L CA 1.538 56.560 54.840 0.304 0.000 0.745 43 L CB -0.495 41.748 42.059 0.307 0.000 0.894 43 L HN 0.073 nan 8.230 nan 0.000 0.432 44 V N -0.310 119.810 119.914 0.342 0.000 2.343 44 V HA -0.283 3.836 4.120 -0.001 0.000 0.247 44 V C 2.507 178.680 176.094 0.131 0.000 1.051 44 V CA 2.017 64.463 62.300 0.242 0.000 1.036 44 V CB -0.693 31.203 31.823 0.122 0.000 0.654 44 V HN 0.505 nan 8.190 nan 0.000 0.451 45 E N -0.152 120.118 120.200 0.116 0.000 2.077 45 E HA -0.307 4.043 4.350 -0.001 0.000 0.193 45 E C 2.318 178.950 176.600 0.052 0.000 0.989 45 E CA 1.529 57.967 56.400 0.064 0.000 0.800 45 E CB -0.197 29.535 29.700 0.053 0.000 0.746 45 E HN 0.706 nan 8.360 nan 0.000 0.452 46 Q N 0.106 119.947 119.800 0.069 0.000 2.077 46 Q HA -0.215 4.124 4.340 -0.001 0.000 0.206 46 Q C 1.552 177.509 176.000 -0.071 0.000 0.989 46 Q CA 1.726 57.514 55.803 -0.024 0.000 0.853 46 Q CB -0.267 28.433 28.738 -0.065 0.000 0.907 46 Q HN 0.391 nan 8.270 nan 0.000 0.418 47 W N 2.150 123.432 121.300 -0.030 0.000 2.937 47 W HA 0.035 4.694 4.660 -0.001 0.000 0.245 47 W C 0.965 177.401 176.519 -0.139 0.000 1.306 47 W CA 0.502 57.796 57.345 -0.085 0.000 1.470 47 W CB 0.080 29.452 29.460 -0.146 0.000 1.132 47 W HN 0.128 nan 8.180 nan 0.000 0.675 48 S N 0.140 115.874 115.700 0.057 0.000 2.558 48 S HA 0.364 4.833 4.470 -0.001 0.000 0.287 48 S C 1.256 175.855 174.600 -0.001 0.000 1.321 48 S CA 0.567 58.767 58.200 -0.001 0.000 1.048 48 S CB 0.745 63.937 63.200 -0.013 0.000 0.844 48 S HN 0.690 nan 8.310 nan 0.000 0.512 49 G N 3.028 111.825 108.800 -0.005 0.000 5.219 49 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.267 49 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.267 49 G C 0.935 175.847 174.900 0.021 0.000 1.495 49 G CA 0.431 45.530 45.100 -0.001 0.000 0.988 49 G HN 0.741 nan 8.290 nan 0.000 0.707 50 K N 1.010 121.437 120.400 0.045 0.000 2.034 50 K HA -0.057 4.262 4.320 -0.001 0.000 0.214 50 K C 1.576 178.235 176.600 0.098 0.000 1.051 50 K CA 1.960 58.307 56.287 0.101 0.000 0.931 50 K CB -0.296 32.322 32.500 0.197 0.000 0.715 50 K HN 0.806 nan 8.250 nan 0.000 0.446 51 I N -2.321 118.294 120.570 0.076 0.000 2.934 51 I HA 0.391 4.560 4.170 -0.001 0.000 0.306 51 I C -1.310 174.752 176.117 -0.092 0.000 1.110 51 I CA -1.344 59.939 61.300 -0.029 0.000 1.019 51 I CB 1.819 39.733 38.000 -0.144 0.000 1.227 51 I HN -0.212 nan 8.210 nan 0.000 0.434 52 L N 4.865 126.033 121.223 -0.091 0.000 2.287 52 L HA 0.644 4.983 4.340 -0.001 0.000 0.287 52 L C -1.133 175.628 176.870 -0.182 0.000 1.022 52 L CA -0.311 54.474 54.840 -0.092 0.000 0.814 52 L CB 1.556 43.617 42.059 0.003 0.000 1.217 52 L HN 0.511 nan 8.230 nan 0.000 0.420 53 V N 4.972 124.729 119.914 -0.261 0.000 2.378 53 V HA 0.512 4.631 4.120 -0.001 0.000 0.288 53 V C -0.244 175.759 176.094 -0.152 0.000 1.016 53 V CA -0.611 61.483 62.300 -0.344 0.000 0.840 53 V CB 1.351 32.772 31.823 -0.670 0.000 0.994 53 V HN 0.778 nan 8.190 nan 0.000 0.431 54 E N 2.225 122.403 120.200 -0.036 0.000 2.227 54 E HA 0.695 5.045 4.350 -0.001 0.000 0.268 54 E C -0.923 175.743 176.600 0.111 0.000 0.907 54 E CA -0.521 55.878 56.400 -0.002 0.000 0.786 54 E CB 2.237 31.940 29.700 0.004 0.000 1.191 54 E HN 0.642 nan 8.360 nan 0.000 0.411 55 S N 1.280 116.938 115.700 -0.070 0.000 2.536 55 S HA 0.587 5.057 4.470 -0.001 0.000 0.298 55 S C -1.432 172.998 174.600 -0.283 0.000 1.083 55 S CA -0.685 57.562 58.200 0.079 0.000 0.995 55 S CB 0.602 63.902 63.200 0.168 0.000 1.058 55 S HN 0.328 nan 8.310 nan 0.000 0.488 56 Y N 0.814 121.166 120.300 0.088 0.000 2.421 56 Y HA 0.490 5.039 4.550 -0.001 0.000 0.339 56 Y C -0.602 175.319 175.900 0.034 0.000 0.996 56 Y CA -1.000 57.144 58.100 0.073 0.000 1.046 56 Y CB 1.053 39.580 38.460 0.112 0.000 1.226 56 Y HN 0.485 nan 8.280 nan 0.000 0.445 57 L N 3.911 125.224 121.223 0.149 0.000 2.342 57 L HA 0.286 4.626 4.340 -0.001 0.000 0.285 57 L C -0.253 176.683 176.870 0.109 0.000 1.095 57 L CA 0.237 55.128 54.840 0.084 0.000 0.843 57 L CB 0.287 42.366 42.059 0.033 0.000 1.201 57 L HN 0.778 nan 8.230 nan 0.000 0.445 58 L N 3.569 124.851 121.223 0.099 0.000 2.513 58 L HA 0.280 4.619 4.340 -0.001 0.000 0.222 58 L C 1.137 178.048 176.870 0.069 0.000 1.096 58 L CA 0.370 55.263 54.840 0.087 0.000 0.857 58 L CB -0.602 41.504 42.059 0.078 0.000 1.026 58 L HN 0.560 nan 8.230 nan 0.000 0.469 59 R N 0.307 120.844 120.500 0.062 0.000 2.486 59 R HA 0.220 4.559 4.340 -0.001 0.000 0.303 59 R C 1.223 177.547 176.300 0.041 0.000 0.958 59 R CA 1.089 57.221 56.100 0.054 0.000 1.077 59 R CB -0.151 30.169 30.300 0.033 0.000 0.921 59 R HN 0.389 nan 8.270 nan 0.000 0.406 60 G N 3.256 112.077 108.800 0.035 0.000 2.184 60 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.264 60 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.264 60 G C 0.411 175.332 174.900 0.035 0.000 0.975 60 G CA 0.432 45.548 45.100 0.027 0.000 0.642 60 G HN 0.586 nan 8.290 nan 0.000 0.536 61 L N -0.368 120.881 121.223 0.045 0.000 2.730 61 L HA 0.341 4.680 4.340 -0.001 0.000 0.236 61 L C 0.789 177.679 176.870 0.033 0.000 1.061 61 L CA 0.665 55.533 54.840 0.048 0.000 0.898 61 L CB 0.651 42.760 42.059 0.082 0.000 1.270 61 L HN 0.165 nan 8.230 nan 0.000 0.500 62 S N 0.481 116.201 115.700 0.034 0.000 2.473 62 S HA 0.185 4.654 4.470 -0.001 0.000 0.307 62 S C -0.792 173.820 174.600 0.020 0.000 1.094 62 S CA -0.720 57.496 58.200 0.026 0.000 1.070 62 S CB 1.886 65.104 63.200 0.030 0.000 1.019 62 S HN 0.179 nan 8.310 nan 0.000 0.480 63 D N 1.711 122.119 120.400 0.013 0.000 2.455 63 D HA -0.066 4.573 4.640 -0.001 0.000 0.241 63 D C -0.136 176.193 176.300 0.049 0.000 1.138 63 D CA 0.548 54.532 54.000 -0.027 0.000 0.877 63 D CB 0.129 40.934 40.800 0.008 0.000 1.187 63 D HN 0.812 nan 8.370 nan 0.000 0.451 64 H N 0.010 119.108 119.070 0.047 0.000 2.690 64 H HA -0.113 4.443 4.556 -0.001 0.000 0.309 64 H C -0.494 174.862 175.328 0.048 0.000 1.138 64 H CA 0.941 57.020 56.048 0.052 0.000 1.142 64 H CB -1.382 28.406 29.762 0.043 0.000 1.410 64 H HN 0.599 nan 8.280 nan 0.000 0.409 65 A N -0.352 122.541 122.820 0.121 0.000 2.517 65 A HA 0.486 4.806 4.320 -0.001 0.000 0.297 65 A C 0.010 177.661 177.584 0.112 0.000 1.050 65 A CA -0.546 51.554 52.037 0.105 0.000 0.694 65 A CB 1.519 20.560 19.000 0.069 0.000 1.277 65 A HN 0.145 nan 8.150 nan 0.000 0.400 66 D N 0.248 120.737 120.400 0.147 0.000 2.525 66 D HA 0.204 4.843 4.640 -0.001 0.000 0.248 66 D C -0.128 176.248 176.300 0.127 0.000 1.000 66 D CA 0.893 54.995 54.000 0.171 0.000 0.923 66 D CB 0.651 41.654 40.800 0.339 0.000 1.101 66 D HN 0.402 nan 8.370 nan 0.000 0.493 67 L N 0.502 121.804 121.223 0.133 0.000 2.422 67 L HA 0.526 4.865 4.340 -0.001 0.000 0.264 67 L C -1.543 175.360 176.870 0.055 0.000 0.984 67 L CA -0.501 54.381 54.840 0.069 0.000 0.819 67 L CB 2.527 44.592 42.059 0.009 0.000 1.330 67 L HN -0.197 nan 8.230 nan 0.000 0.410 68 M N 3.641 123.271 119.600 0.050 0.000 2.395 68 M HA 0.560 5.040 4.480 -0.001 0.000 0.307 68 M C -1.750 174.632 176.300 0.136 0.000 1.091 68 M CA -0.446 54.888 55.300 0.056 0.000 0.919 68 M CB 1.579 34.217 32.600 0.064 0.000 1.662 68 M HN 0.535 nan 8.290 nan 0.000 0.440 69 F N 3.028 123.081 119.950 0.172 0.000 2.421 69 F HA 0.534 5.060 4.527 -0.001 0.000 0.337 69 F C 0.217 175.984 175.800 -0.056 0.000 1.105 69 F CA -0.656 57.408 58.000 0.107 0.000 1.049 69 F CB 1.160 40.195 39.000 0.058 0.000 1.139 69 F HN 0.501 nan 8.300 nan 0.000 0.479 70 R N 2.742 123.335 120.500 0.155 0.000 2.265 70 R HA 0.691 5.030 4.340 -0.001 0.000 0.328 70 R C -1.853 174.233 176.300 -0.357 0.000 0.969 70 R CA -0.374 55.486 56.100 -0.400 0.000 0.832 70 R CB 0.942 30.995 30.300 -0.412 0.000 1.139 70 R HN 0.520 nan 8.270 nan 0.000 0.457 71 V N 4.593 124.193 119.914 -0.524 0.000 2.448 71 V HA 0.331 4.450 4.120 -0.001 0.000 0.295 71 V C -0.743 175.041 176.094 -0.515 0.000 1.025 71 V CA -0.881 61.175 62.300 -0.407 0.000 0.859 71 V CB 1.521 33.175 31.823 -0.281 0.000 0.988 71 V HN 0.827 nan 8.190 nan 0.000 0.431 72 H N 2.318 121.298 119.070 -0.151 0.000 2.469 72 H HA 0.867 5.422 4.556 -0.001 0.000 0.342 72 H C 0.026 175.335 175.328 -0.030 0.000 1.115 72 H CA 0.052 56.067 56.048 -0.055 0.000 1.204 72 H CB 1.865 31.612 29.762 -0.026 0.000 1.492 72 H HN 0.976 nan 8.280 nan 0.000 0.499 73 A N 2.077 124.988 122.820 0.151 0.000 2.566 73 A HA 0.348 4.667 4.320 -0.001 0.000 0.297 73 A C 0.328 178.034 177.584 0.204 0.000 1.059 73 A CA -0.904 51.206 52.037 0.121 0.000 0.691 73 A CB 1.417 20.448 19.000 0.053 0.000 1.282 73 A HN 0.862 nan 8.150 nan 0.000 0.401 74 R N 0.194 120.791 120.500 0.162 0.000 2.236 74 R HA 0.067 4.406 4.340 -0.001 0.000 0.208 74 R C -0.352 176.096 176.300 0.247 0.000 1.036 74 R CA 1.105 57.320 56.100 0.193 0.000 1.001 74 R CB 0.175 30.543 30.300 0.113 0.000 0.896 74 R HN 0.641 nan 8.270 nan 0.000 0.464 75 T N 0.921 115.560 114.554 0.142 0.000 2.847 75 T HA 0.149 4.498 4.350 -0.001 0.000 0.291 75 T C 0.515 175.156 174.700 -0.097 0.000 0.998 75 T CA -0.526 61.589 62.100 0.025 0.000 0.967 75 T CB 2.178 71.064 68.868 0.029 0.000 0.954 75 T HN -0.110 nan 8.240 nan 0.000 0.441 76 L N 3.048 124.057 121.223 -0.357 0.000 2.191 76 L HA -0.034 4.305 4.340 -0.001 0.000 0.212 76 L C 2.472 179.204 176.870 -0.229 0.000 1.103 76 L CA 1.735 56.337 54.840 -0.396 0.000 0.769 76 L CB -0.783 40.859 42.059 -0.696 0.000 0.908 76 L HN 0.654 nan 8.230 nan 0.000 0.438 77 S N -0.330 115.271 115.700 -0.165 0.000 2.380 77 S HA -0.238 4.232 4.470 -0.001 0.000 0.229 77 S C 1.557 176.137 174.600 -0.034 0.000 1.043 77 S CA 1.648 59.800 58.200 -0.080 0.000 1.038 77 S CB -0.379 62.802 63.200 -0.031 0.000 0.872 77 S HN 0.556 nan 8.310 nan 0.000 0.456 78 D N 0.622 121.018 120.400 -0.005 0.000 2.117 78 D HA -0.049 4.590 4.640 -0.001 0.000 0.197 78 D C 2.145 178.335 176.300 -0.183 0.000 0.987 78 D CA 1.264 55.286 54.000 0.037 0.000 0.829 78 D CB -0.844 40.042 40.800 0.143 0.000 0.961 78 D HN 0.328 nan 8.370 nan 0.000 0.460 79 T N 0.815 115.285 114.554 -0.140 0.000 2.684 79 T HA -0.220 4.129 4.350 -0.001 0.000 0.267 79 T C 1.878 176.515 174.700 -0.104 0.000 1.036 79 T CA 1.516 63.536 62.100 -0.133 0.000 1.148 79 T CB -0.255 68.567 68.868 -0.076 0.000 0.863 79 T HN 0.253 nan 8.240 nan 0.000 0.436 80 Q N 0.473 120.214 119.800 -0.098 0.000 2.045 80 Q HA -0.217 4.122 4.340 -0.001 0.000 0.206 80 Q C 2.450 178.400 176.000 -0.083 0.000 0.991 80 Q CA 1.489 57.253 55.803 -0.066 0.000 0.851 80 Q CB -0.094 28.606 28.738 -0.063 0.000 0.911 80 Q HN 0.403 nan 8.270 nan 0.000 0.418 81 Q N -0.384 119.361 119.800 -0.093 0.000 2.096 81 Q HA -0.181 4.159 4.340 -0.001 0.000 0.204 81 Q C 1.939 177.816 176.000 -0.205 0.000 0.982 81 Q CA 1.443 57.223 55.803 -0.038 0.000 0.850 81 Q CB -0.474 28.374 28.738 0.184 0.000 0.901 81 Q HN 0.475 nan 8.270 nan 0.000 0.422 82 F N 1.221 120.678 119.950 -0.821 0.000 2.084 82 F HA -0.150 4.376 4.527 -0.001 0.000 0.296 82 F C 2.024 177.607 175.800 -0.361 0.000 1.111 82 F CA 1.083 58.474 58.000 -1.016 0.000 1.224 82 F CB -0.418 37.765 39.000 -1.362 0.000 0.991 82 F HN -0.052 nan 8.300 nan 0.000 0.471 83 L N -0.429 120.544 121.223 -0.416 0.000 2.042 83 L HA -0.240 4.099 4.340 -0.001 0.000 0.210 83 L C 2.816 179.612 176.870 -0.123 0.000 1.076 83 L CA 1.638 56.320 54.840 -0.264 0.000 0.749 83 L CB -1.047 41.033 42.059 0.035 0.000 0.893 83 L HN 0.319 nan 8.230 nan 0.000 0.432 84 S N -0.324 115.319 115.700 -0.095 0.000 2.356 84 S HA -0.178 4.292 4.470 -0.001 0.000 0.223 84 S C 2.149 176.708 174.600 -0.067 0.000 1.032 84 S CA 1.227 59.399 58.200 -0.045 0.000 1.005 84 S CB -0.094 63.096 63.200 -0.017 0.000 0.867 84 S HN 0.429 nan 8.310 nan 0.000 0.449 85 A N 0.815 123.592 122.820 -0.071 0.000 1.908 85 A HA -0.030 4.289 4.320 -0.001 0.000 0.218 85 A C 1.994 179.521 177.584 -0.096 0.000 1.181 85 A CA 1.747 53.771 52.037 -0.022 0.000 0.627 85 A CB -1.201 17.878 19.000 0.133 0.000 0.818 85 A HN 0.688 nan 8.150 nan 0.000 0.445 86 F N 0.411 120.119 119.950 -0.403 0.000 2.069 86 F HA -0.214 4.312 4.527 -0.001 0.000 0.298 86 F C 2.283 177.911 175.800 -0.286 0.000 1.113 86 F CA 2.260 60.015 58.000 -0.408 0.000 1.214 86 F CB -0.346 38.256 39.000 -0.664 0.000 0.978 86 F HN 0.165 nan 8.300 nan 0.000 0.474 87 M N -0.217 119.187 119.600 -0.326 0.000 2.358 87 M HA -0.096 4.383 4.480 -0.001 0.000 0.264 87 M C 2.199 178.315 176.300 -0.307 0.000 1.064 87 M CA 1.406 56.494 55.300 -0.354 0.000 1.093 87 M CB -0.924 31.629 32.600 -0.079 0.000 1.401 87 M HN 0.363 nan 8.290 nan 0.000 0.440 88 G N 0.076 108.741 108.800 -0.226 0.000 2.712 88 G HA2 -0.035 3.925 3.960 -0.001 0.000 0.212 88 G HA3 -0.035 3.925 3.960 -0.001 0.000 0.212 88 G C 0.735 175.533 174.900 -0.171 0.000 1.142 88 G CA 0.367 45.371 45.100 -0.161 0.000 0.789 88 G HN 0.496 nan 8.290 nan 0.000 0.535 89 T N -2.159 112.251 114.554 -0.240 0.000 2.795 89 T HA 0.138 4.487 4.350 -0.001 0.000 0.314 89 T C 1.404 176.004 174.700 -0.167 0.000 1.069 89 T CA -0.202 61.786 62.100 -0.186 0.000 1.071 89 T CB 1.572 70.309 68.868 -0.219 0.000 0.988 89 T HN 0.190 nan 8.240 nan 0.000 0.543 90 R N 0.232 120.696 120.500 -0.061 0.000 2.096 90 R HA -0.014 4.325 4.340 -0.001 0.000 0.235 90 R C 2.359 178.713 176.300 0.090 0.000 1.127 90 R CA 1.311 57.428 56.100 0.029 0.000 0.968 90 R CB -0.520 29.842 30.300 0.104 0.000 0.861 90 R HN 0.783 nan 8.270 nan 0.000 0.440 91 L N -0.397 120.814 121.223 -0.020 0.000 2.027 91 L HA -0.029 4.310 4.340 -0.001 0.000 0.206 91 L C 2.253 178.830 176.870 -0.488 0.000 1.074 91 L CA 1.942 56.623 54.840 -0.266 0.000 0.745 91 L CB -0.697 41.186 42.059 -0.293 0.000 0.898 91 L HN 0.375 nan 8.230 nan 0.000 0.433 92 G N -0.648 107.779 108.800 -0.622 0.000 2.442 92 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.219 92 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.219 92 G C 1.607 176.226 174.900 -0.468 0.000 1.141 92 G CA 0.853 45.466 45.100 -0.812 0.000 0.763 92 G HN 0.370 nan 8.290 nan 0.000 0.554 93 R N -0.614 119.681 120.500 -0.342 0.000 2.127 93 R HA -0.040 4.299 4.340 -0.001 0.000 0.238 93 R C 1.859 177.934 176.300 -0.374 0.000 1.134 93 R CA 1.144 57.054 56.100 -0.316 0.000 0.975 93 R CB -0.265 29.849 30.300 -0.309 0.000 0.865 93 R HN 0.418 nan 8.270 nan 0.000 0.447 94 H N -0.317 118.626 119.070 -0.211 0.000 2.533 94 H HA 0.169 4.725 4.556 -0.001 0.000 0.271 94 H C 0.095 175.251 175.328 -0.287 0.000 1.000 94 H CA 0.302 56.229 56.048 -0.203 0.000 1.149 94 H CB 0.140 29.811 29.762 -0.152 0.000 1.375 94 H HN 0.062 nan 8.280 nan 0.000 0.582 95 L N 1.116 122.214 121.223 -0.207 0.000 2.322 95 L HA 0.259 4.599 4.340 -0.001 0.000 0.279 95 L C 0.357 177.237 176.870 0.017 0.000 1.036 95 L CA -0.435 54.328 54.840 -0.129 0.000 0.807 95 L CB 1.794 43.762 42.059 -0.151 0.000 1.226 95 L HN -0.096 nan 8.230 nan 0.000 0.433 96 T N 0.608 115.202 114.554 0.067 0.000 2.867 96 T HA 0.299 4.648 4.350 -0.001 0.000 0.282 96 T C -0.070 174.698 174.700 0.113 0.000 1.000 96 T CA -0.607 61.540 62.100 0.079 0.000 1.042 96 T CB 1.426 70.325 68.868 0.052 0.000 0.973 96 T HN 0.528 nan 8.240 nan 0.000 0.465 97 S N 1.542 117.273 115.700 0.052 0.000 2.499 97 S HA 0.416 4.885 4.470 -0.001 0.000 0.275 97 S C 1.298 175.830 174.600 -0.114 0.000 1.257 97 S CA -0.831 57.309 58.200 -0.100 0.000 1.050 97 S CB 1.068 64.207 63.200 -0.101 0.000 0.937 97 S HN 0.935 nan 8.310 nan 0.000 0.490 98 G N 1.242 109.939 108.800 -0.173 0.000 3.393 98 G HA2 0.563 4.522 3.960 -0.001 0.000 0.255 98 G HA3 0.563 4.522 3.960 -0.001 0.000 0.255 98 G C 0.405 175.228 174.900 -0.128 0.000 1.097 98 G CA -0.063 44.974 45.100 -0.105 0.000 0.780 98 G HN 1.111 nan 8.290 nan 0.000 0.540 99 G N -0.688 108.002 108.800 -0.184 0.000 2.352 99 G HA2 0.448 4.408 3.960 -0.001 0.000 0.303 99 G HA3 0.448 4.408 3.960 -0.001 0.000 0.303 99 G C -2.358 172.417 174.900 -0.209 0.000 1.593 99 G CA -0.773 44.230 45.100 -0.162 0.000 0.963 99 G HN 0.788 nan 8.290 nan 0.000 0.685 100 L N 1.097 122.212 121.223 -0.180 0.000 2.596 100 L HA 0.799 5.138 4.340 -0.001 0.000 0.265 100 L C -1.224 175.455 176.870 -0.317 0.000 0.962 100 L CA -0.524 54.177 54.840 -0.232 0.000 0.891 100 L CB 1.368 43.321 42.059 -0.176 0.000 1.248 100 L HN 0.627 nan 8.230 nan 0.000 0.410 101 L N 4.661 125.665 121.223 -0.365 0.000 2.401 101 L HA 0.664 5.003 4.340 -0.001 0.000 0.266 101 L C -0.966 175.662 176.870 -0.404 0.000 0.991 101 L CA -0.825 53.815 54.840 -0.333 0.000 0.818 101 L CB 2.265 44.233 42.059 -0.152 0.000 1.321 101 L HN 0.543 nan 8.230 nan 0.000 0.413 102 H N 1.129 120.234 119.070 0.059 0.000 2.690 102 H HA 0.789 5.344 4.556 -0.001 0.000 0.368 102 H C -0.437 174.971 175.328 0.133 0.000 1.150 102 H CA -0.779 55.319 56.048 0.083 0.000 1.174 102 H CB 2.588 32.394 29.762 0.074 0.000 1.684 102 H HN 0.764 nan 8.280 nan 0.000 0.538 103 G N 0.224 109.213 108.800 0.314 0.000 2.677 103 G HA2 0.409 4.368 3.960 -0.001 0.000 0.291 103 G HA3 0.409 4.368 3.960 -0.001 0.000 0.291 103 G C -1.583 173.553 174.900 0.392 0.000 1.435 103 G CA -0.472 44.840 45.100 0.354 0.000 0.826 103 G HN 0.471 nan 8.290 nan 0.000 0.491 104 V N 0.705 120.779 119.914 0.265 0.000 2.547 104 V HA 0.699 4.819 4.120 -0.001 0.000 0.299 104 V C 0.704 176.891 176.094 0.156 0.000 1.040 104 V CA -0.233 62.073 62.300 0.009 0.000 0.913 104 V CB 1.730 33.374 31.823 -0.298 0.000 0.992 104 V HN 1.273 nan 8.190 nan 0.000 0.449 105 S N 6.320 122.054 115.700 0.056 0.000 2.565 105 S HA 0.558 5.027 4.470 -0.001 0.000 0.276 105 S C -0.517 174.067 174.600 -0.027 0.000 1.326 105 S CA -0.494 57.725 58.200 0.031 0.000 1.045 105 S CB 0.755 63.934 63.200 -0.034 0.000 0.918 105 S HN 0.753 nan 8.310 nan 0.000 0.505 106 K N 1.132 121.521 120.400 -0.020 0.000 2.477 106 K HA 0.381 4.700 4.320 -0.001 0.000 0.255 106 K C -0.804 175.755 176.600 -0.068 0.000 0.952 106 K CA -0.980 55.224 56.287 -0.138 0.000 0.826 106 K CB 1.947 34.195 32.500 -0.420 0.000 1.331 106 K HN 0.560 nan 8.250 nan 0.000 0.437 107 K N 1.901 122.253 120.400 -0.081 0.000 2.382 107 K HA 0.165 4.484 4.320 -0.001 0.000 0.275 107 K C -2.302 174.268 176.600 -0.050 0.000 1.009 107 K CA -1.442 54.813 56.287 -0.052 0.000 0.970 107 K CB -0.098 32.367 32.500 -0.058 0.000 0.934 107 K HN 0.304 nan 8.250 nan 0.000 0.479 108 P HA 0.013 nan 4.420 nan 0.000 0.267 108 P C 0.219 177.459 177.300 -0.099 0.000 1.200 108 P CA 0.038 63.130 63.100 -0.014 0.000 0.772 108 P CB 0.600 32.296 31.700 -0.006 0.000 0.855 109 T N 0.381 114.841 114.554 -0.156 0.000 3.031 109 T HA 0.011 4.360 4.350 -0.001 0.000 0.254 109 T C 0.700 175.085 174.700 -0.524 0.000 1.060 109 T CA 1.350 63.217 62.100 -0.389 0.000 1.135 109 T CB -0.334 68.194 68.868 -0.567 0.000 0.896 109 T HN 0.393 nan 8.240 nan 0.000 0.472 110 Y N -0.320 119.897 120.300 -0.139 0.000 2.535 110 Y HA 0.333 4.882 4.550 -0.001 0.000 0.264 110 Y C 2.192 177.651 175.900 -0.735 0.000 1.087 110 Y CA -0.572 57.352 58.100 -0.294 0.000 1.285 110 Y CB -0.264 38.097 38.460 -0.166 0.000 1.200 110 Y HN -0.084 nan 8.280 nan 0.000 0.514 111 V N 0.445 120.015 119.914 -0.573 0.000 2.392 111 V HA -0.345 3.775 4.120 -0.001 0.000 0.249 111 V C 2.471 178.299 176.094 -0.444 0.000 1.059 111 V CA 1.974 63.809 62.300 -0.775 0.000 1.051 111 V CB -1.160 30.512 31.823 -0.251 0.000 0.658 111 V HN 0.456 nan 8.190 nan 0.000 0.455 112 A N 0.234 122.908 122.820 -0.244 0.000 2.125 112 A HA -0.046 4.273 4.320 -0.001 0.000 0.219 112 A C 2.187 179.735 177.584 -0.061 0.000 1.156 112 A CA 1.627 53.598 52.037 -0.109 0.000 0.671 112 A CB -0.687 18.264 19.000 -0.081 0.000 0.794 112 A HN 0.576 nan 8.150 nan 0.000 0.459 113 G N -1.811 106.932 108.800 -0.094 0.000 3.042 113 G HA2 0.356 4.315 3.960 -0.001 0.000 0.212 113 G HA3 0.356 4.315 3.960 -0.001 0.000 0.212 113 G C 0.181 175.223 174.900 0.236 0.000 1.166 113 G CA -0.341 44.792 45.100 0.055 0.000 0.767 113 G HN 0.225 nan 8.290 nan 0.000 0.546 114 F N 0.896 120.891 119.950 0.076 0.000 2.378 114 F HA 0.438 4.964 4.527 -0.001 0.000 0.319 114 F C -1.822 174.007 175.800 0.048 0.000 1.155 114 F CA -3.637 54.402 58.000 0.065 0.000 1.157 114 F CB 0.240 39.284 39.000 0.074 0.000 1.252 114 F HN -0.176 nan 8.300 nan 0.000 0.550 115 P HA 0.042 nan 4.420 nan 0.000 0.269 115 P C 0.558 177.934 177.300 0.127 0.000 1.209 115 P CA 0.061 63.238 63.100 0.129 0.000 0.776 115 P CB 0.671 32.413 31.700 0.070 0.000 0.876 116 E N 1.990 122.243 120.200 0.089 0.000 2.118 116 E HA -0.214 4.135 4.350 -0.001 0.000 0.195 116 E C 1.766 178.409 176.600 0.071 0.000 0.992 116 E CA 2.215 58.661 56.400 0.076 0.000 0.804 116 E CB -0.653 29.079 29.700 0.053 0.000 0.741 116 E HN 0.466 nan 8.360 nan 0.000 0.458 117 S N -0.487 115.247 115.700 0.058 0.000 2.382 117 S HA -0.225 4.244 4.470 -0.001 0.000 0.228 117 S C 2.159 176.793 174.600 0.057 0.000 1.027 117 S CA 1.414 59.642 58.200 0.046 0.000 0.991 117 S CB -0.387 62.830 63.200 0.028 0.000 0.823 117 S HN 0.398 nan 8.310 nan 0.000 0.469 118 M N 1.230 120.875 119.600 0.076 0.000 2.123 118 M HA 0.006 4.485 4.480 -0.001 0.000 0.263 118 M C 2.127 178.521 176.300 0.157 0.000 1.069 118 M CA 1.478 56.835 55.300 0.095 0.000 1.133 118 M CB -0.191 32.452 32.600 0.072 0.000 1.356 118 M HN 0.211 nan 8.290 nan 0.000 0.415 119 K N -0.638 119.871 120.400 0.181 0.000 2.113 119 K HA -0.158 4.162 4.320 -0.001 0.000 0.208 119 K C 1.781 178.445 176.600 0.106 0.000 1.047 119 K CA 2.023 58.403 56.287 0.155 0.000 0.928 119 K CB -0.395 32.175 32.500 0.118 0.000 0.716 119 K HN 0.418 nan 8.250 nan 0.000 0.446 120 T N 1.561 116.165 114.554 0.084 0.000 2.701 120 T HA -0.136 4.213 4.350 -0.001 0.000 0.263 120 T C 1.718 176.455 174.700 0.063 0.000 1.040 120 T CA 1.621 63.758 62.100 0.062 0.000 1.147 120 T CB -0.163 68.734 68.868 0.048 0.000 0.865 120 T HN 0.468 nan 8.240 nan 0.000 0.426 121 E N 1.464 121.703 120.200 0.064 0.000 2.204 121 E HA -0.052 4.297 4.350 -0.001 0.000 0.194 121 E C 2.018 178.664 176.600 0.077 0.000 0.989 121 E CA 0.784 57.219 56.400 0.059 0.000 0.824 121 E CB -0.645 29.081 29.700 0.043 0.000 0.756 121 E HN 0.425 nan 8.360 nan 0.000 0.477 122 L N 1.027 122.312 121.223 0.103 0.000 2.549 122 L HA -0.122 4.217 4.340 -0.001 0.000 0.229 122 L C 2.442 179.372 176.870 0.100 0.000 1.158 122 L CA 0.510 55.423 54.840 0.122 0.000 0.842 122 L CB -0.274 41.885 42.059 0.166 0.000 0.952 122 L HN 0.097 nan 8.230 nan 0.000 0.452 123 Q N -0.217 119.631 119.800 0.080 0.000 2.291 123 Q HA -0.035 4.304 4.340 -0.001 0.000 0.206 123 Q C 0.647 176.686 176.000 0.064 0.000 0.976 123 Q CA 0.645 56.487 55.803 0.065 0.000 0.875 123 Q CB -0.200 28.570 28.738 0.053 0.000 0.927 123 Q HN 0.302 nan 8.270 nan 0.000 0.450 124 V N 2.881 122.836 119.914 0.068 0.000 2.530 124 V HA 0.148 4.267 4.120 -0.001 0.000 0.282 124 V C 0.312 176.459 176.094 0.089 0.000 1.048 124 V CA -0.304 62.038 62.300 0.070 0.000 0.997 124 V CB 1.068 32.928 31.823 0.062 0.000 0.987 124 V HN 0.184 nan 8.190 nan 0.000 0.477 125 N N 3.470 122.224 118.700 0.091 0.000 2.732 125 N HA 0.453 5.192 4.740 -0.001 0.000 0.247 125 N C -0.181 175.398 175.510 0.115 0.000 1.305 125 N CA 0.819 53.937 53.050 0.113 0.000 0.762 125 N CB 1.107 39.659 38.487 0.109 0.000 1.361 125 N HN 1.101 nan 8.380 nan 0.000 0.545 126 G N 1.906 110.780 108.800 0.123 0.000 2.725 126 G HA2 -0.109 3.851 3.960 -0.001 0.000 0.220 126 G HA3 -0.109 3.851 3.960 -0.001 0.000 0.220 126 G C -1.026 173.930 174.900 0.093 0.000 1.357 126 G CA 0.134 45.306 45.100 0.120 0.000 0.866 126 G HN 0.807 nan 8.290 nan 0.000 0.548 127 E N -1.999 118.253 120.200 0.087 0.000 2.445 127 E HA 0.621 4.971 4.350 -0.001 0.000 0.279 127 E C 0.028 176.667 176.600 0.064 0.000 1.018 127 E CA -0.400 56.041 56.400 0.069 0.000 0.816 127 E CB 0.900 30.637 29.700 0.061 0.000 1.356 127 E HN 1.718 nan 8.360 nan 0.000 0.462 128 S N -0.092 115.639 115.700 0.051 0.000 2.575 128 S HA 0.447 4.916 4.470 -0.001 0.000 0.295 128 S C 0.292 174.918 174.600 0.044 0.000 1.267 128 S CA 0.360 58.587 58.200 0.044 0.000 1.074 128 S CB 0.102 63.323 63.200 0.034 0.000 0.829 128 S HN 0.935 nan 8.310 nan 0.000 0.497 129 G N 2.102 110.928 108.800 0.043 0.000 2.635 129 G HA2 0.481 4.440 3.960 -0.001 0.000 0.295 129 G HA3 0.481 4.440 3.960 -0.001 0.000 0.295 129 G C -0.707 174.209 174.900 0.026 0.000 1.359 129 G CA -0.451 44.672 45.100 0.037 0.000 1.232 129 G HN 1.193 nan 8.290 nan 0.000 0.597 130 S N 1.438 117.144 115.700 0.010 0.000 2.554 130 S HA 0.633 5.102 4.470 -0.001 0.000 0.278 130 S C 0.732 175.317 174.600 -0.025 0.000 1.242 130 S CA -0.544 57.654 58.200 -0.004 0.000 1.051 130 S CB 1.202 64.398 63.200 -0.007 0.000 0.986 130 S HN 0.988 nan 8.310 nan 0.000 0.502 131 R N 0.019 120.497 120.500 -0.035 0.000 3.251 131 R HA -0.110 4.230 4.340 -0.001 0.000 0.249 131 R C -2.296 173.940 176.300 -0.106 0.000 0.949 131 R CA 0.558 56.616 56.100 -0.070 0.000 0.645 131 R CB -2.061 28.189 30.300 -0.084 0.000 1.065 131 R HN 0.653 nan 8.270 nan 0.000 0.452 132 P HA -0.018 nan 4.420 nan 0.000 0.274 132 P C -0.234 177.013 177.300 -0.090 0.000 1.256 132 P CA -0.220 62.847 63.100 -0.054 0.000 0.795 132 P CB 0.433 32.163 31.700 0.050 0.000 1.038 133 Y N -0.440 119.878 120.300 0.030 0.000 2.480 133 Y HA 0.363 4.912 4.550 -0.001 0.000 0.338 133 Y C 1.105 176.996 175.900 -0.016 0.000 1.220 133 Y CA 0.356 58.463 58.100 0.011 0.000 1.430 133 Y CB 0.157 38.601 38.460 -0.026 0.000 1.311 133 Y HN 0.396 nan 8.280 nan 0.000 0.575 134 A N 3.303 126.214 122.820 0.153 0.000 2.371 134 A HA 0.820 5.139 4.320 -0.001 0.000 0.311 134 A C -1.379 176.129 177.584 -0.126 0.000 1.068 134 A CA -0.652 51.370 52.037 -0.025 0.000 0.744 134 A CB 0.673 19.779 19.000 0.176 0.000 1.239 134 A HN 0.611 nan 8.150 nan 0.000 0.435 135 I N 1.382 121.778 120.570 -0.290 0.000 2.545 135 I HA 0.536 4.705 4.170 -0.001 0.000 0.292 135 I C -0.613 175.416 176.117 -0.146 0.000 1.040 135 I CA -0.666 60.495 61.300 -0.231 0.000 1.068 135 I CB 2.254 39.984 38.000 -0.450 0.000 1.251 135 I HN 0.285 nan 8.210 nan 0.000 0.424 136 V N 6.720 126.567 119.914 -0.110 0.000 2.444 136 V HA 0.529 4.648 4.120 -0.001 0.000 0.294 136 V C -0.317 175.689 176.094 -0.146 0.000 1.022 136 V CA -0.435 61.762 62.300 -0.172 0.000 0.850 136 V CB 1.757 33.395 31.823 -0.308 0.000 0.992 136 V HN 0.488 nan 8.190 nan 0.000 0.426 137 I N 7.009 127.504 120.570 -0.126 0.000 2.448 137 I HA 0.387 4.556 4.170 -0.001 0.000 0.281 137 I C -2.648 173.338 176.117 -0.219 0.000 1.027 137 I CA -1.908 59.275 61.300 -0.195 0.000 1.111 137 I CB 2.558 40.417 38.000 -0.234 0.000 1.236 137 I HN 0.420 nan 8.210 nan 0.000 0.452 138 P HA 0.415 nan 4.420 nan 0.000 0.278 138 P C -0.730 176.501 177.300 -0.115 0.000 1.238 138 P CA -0.103 62.915 63.100 -0.137 0.000 0.794 138 P CB 1.031 32.664 31.700 -0.111 0.000 0.955 139 I N 1.698 122.266 120.570 -0.005 0.000 2.569 139 I HA 0.388 4.558 4.170 -0.001 0.000 0.290 139 I C -0.023 176.173 176.117 0.132 0.000 1.088 139 I CA -0.771 60.561 61.300 0.054 0.000 1.047 139 I CB 2.496 40.536 38.000 0.067 0.000 1.237 139 I HN 0.148 nan 8.210 nan 0.000 0.421 140 K N 5.886 126.351 120.400 0.108 0.000 2.323 140 K HA 0.455 4.774 4.320 -0.001 0.000 0.259 140 K C -0.838 175.831 176.600 0.115 0.000 0.947 140 K CA -0.799 55.566 56.287 0.131 0.000 0.819 140 K CB 1.250 33.812 32.500 0.103 0.000 1.109 140 K HN 0.351 nan 8.250 nan 0.000 0.429 141 K N 2.339 122.835 120.400 0.160 0.000 2.154 141 K HA 0.103 4.422 4.320 -0.001 0.000 0.264 141 K C -0.271 176.394 176.600 0.108 0.000 1.008 141 K CA -0.416 55.860 56.287 -0.018 0.000 0.937 141 K CB 0.940 33.224 32.500 -0.359 0.000 1.002 141 K HN 0.802 nan 8.250 nan 0.000 0.469 142 D N -0.620 119.822 120.400 0.069 0.000 2.383 142 D HA 0.172 4.811 4.640 -0.001 0.000 0.248 142 D C 0.803 177.226 176.300 0.206 0.000 1.170 142 D CA -0.459 53.635 54.000 0.155 0.000 0.977 142 D CB 0.444 41.327 40.800 0.139 0.000 1.120 142 D HN 0.343 nan 8.370 nan 0.000 0.481 143 A N 0.065 123.036 122.820 0.252 0.000 2.015 143 A HA -0.170 4.150 4.320 -0.001 0.000 0.219 143 A C 1.845 179.575 177.584 0.243 0.000 1.163 143 A CA 1.367 53.593 52.037 0.316 0.000 0.646 143 A CB -0.813 18.326 19.000 0.231 0.000 0.806 143 A HN 0.623 nan 8.150 nan 0.000 0.448 144 E N -0.820 119.506 120.200 0.210 0.000 2.110 144 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 144 E C 1.664 178.327 176.600 0.105 0.000 0.988 144 E CA 1.010 57.528 56.400 0.196 0.000 0.804 144 E CB -0.302 29.560 29.700 0.270 0.000 0.745 144 E HN 0.813 nan 8.360 nan 0.000 0.458 145 W N 0.237 121.425 121.300 -0.186 0.000 2.317 145 W HA -0.246 4.415 4.660 0.001 0.000 0.318 145 W C 1.034 177.314 176.519 -0.399 0.000 1.227 145 W CA 1.478 58.481 57.345 -0.569 0.000 1.269 145 W CB -0.564 28.410 29.460 -0.809 0.000 1.155 145 W HN 0.193 nan 8.180 nan 0.000 0.484 146 W N 0.312 121.683 121.300 0.119 0.000 2.519 146 W HA 0.017 4.676 4.660 -0.001 0.000 0.266 146 W C 2.636 179.125 176.519 -0.049 0.000 1.253 146 W CA 1.129 58.483 57.345 0.016 0.000 1.274 146 W CB -0.959 28.572 29.460 0.117 0.000 1.114 146 W HN -0.097 nan 8.180 nan 0.000 0.596 147 A N 0.407 123.312 122.820 0.140 0.000 2.014 147 A HA 0.022 4.341 4.320 -0.001 0.000 0.218 147 A C 1.059 178.632 177.584 -0.019 0.000 1.163 147 A CA 0.453 52.533 52.037 0.072 0.000 0.652 147 A CB -0.759 18.288 19.000 0.079 0.000 0.808 147 A HN 0.134 nan 8.150 nan 0.000 0.449 148 L N 1.470 122.613 121.223 -0.133 0.000 2.483 148 L HA 0.125 4.464 4.340 -0.001 0.000 0.276 148 L C 0.371 177.148 176.870 -0.155 0.000 1.213 148 L CA -0.587 54.138 54.840 -0.193 0.000 0.843 148 L CB 0.270 42.093 42.059 -0.393 0.000 1.107 148 L HN 0.500 nan 8.230 nan 0.000 0.487 149 D N 0.888 121.226 120.400 -0.104 0.000 2.383 149 D HA 0.006 4.645 4.640 -0.001 0.000 0.248 149 D C 0.588 176.849 176.300 -0.065 0.000 1.170 149 D CA -0.556 53.407 54.000 -0.061 0.000 0.977 149 D CB 0.672 41.455 40.800 -0.029 0.000 1.120 149 D HN 0.467 nan 8.370 nan 0.000 0.481 150 Q N -0.369 119.425 119.800 -0.010 0.000 2.096 150 Q HA -0.246 4.093 4.340 -0.001 0.000 0.204 150 Q C 1.848 177.884 176.000 0.060 0.000 0.982 150 Q CA 2.178 58.008 55.803 0.045 0.000 0.850 150 Q CB -0.188 28.573 28.738 0.038 0.000 0.901 150 Q HN 0.707 nan 8.270 nan 0.000 0.422 151 E N -0.956 119.259 120.200 0.026 0.000 2.051 151 E HA -0.233 4.116 4.350 -0.001 0.000 0.192 151 E C 1.772 178.377 176.600 0.010 0.000 0.991 151 E CA 1.099 57.518 56.400 0.032 0.000 0.799 151 E CB -0.262 29.450 29.700 0.020 0.000 0.748 151 E HN 0.477 nan 8.360 nan 0.000 0.449 152 A N 1.267 124.063 122.820 -0.040 0.000 1.877 152 A HA -0.179 4.140 4.320 -0.001 0.000 0.216 152 A C 2.196 179.690 177.584 -0.151 0.000 1.186 152 A CA 1.557 53.544 52.037 -0.084 0.000 0.620 152 A CB -0.483 18.447 19.000 -0.117 0.000 0.822 152 A HN 0.186 nan 8.150 nan 0.000 0.443 153 R N -1.068 119.285 120.500 -0.244 0.000 2.092 153 R HA -0.071 4.269 4.340 -0.001 0.000 0.231 153 R C 2.259 178.387 176.300 -0.288 0.000 1.119 153 R CA 1.665 57.508 56.100 -0.427 0.000 0.970 153 R CB -0.609 29.368 30.300 -0.539 0.000 0.864 153 R HN 0.549 nan 8.270 nan 0.000 0.440 154 T N 0.898 115.440 114.554 -0.019 0.000 2.708 154 T HA -0.162 4.187 4.350 -0.001 0.000 0.266 154 T C 1.941 176.724 174.700 0.138 0.000 1.037 154 T CA 1.488 63.673 62.100 0.143 0.000 1.146 154 T CB -0.251 68.779 68.868 0.270 0.000 0.865 154 T HN 0.372 nan 8.240 nan 0.000 0.435 155 A N 1.280 124.142 122.820 0.069 0.000 1.883 155 A HA -0.017 4.303 4.320 -0.001 0.000 0.217 155 A C 2.326 179.928 177.584 0.030 0.000 1.186 155 A CA 1.285 53.353 52.037 0.051 0.000 0.624 155 A CB -0.912 18.105 19.000 0.028 0.000 0.822 155 A HN 0.480 nan 8.150 nan 0.000 0.444 156 L N -1.205 120.031 121.223 0.021 0.000 2.083 156 L HA -0.199 4.140 4.340 -0.001 0.000 0.209 156 L C 2.654 179.573 176.870 0.082 0.000 1.083 156 L CA 1.048 55.935 54.840 0.078 0.000 0.752 156 L CB -0.463 41.698 42.059 0.170 0.000 0.899 156 L HN 0.330 nan 8.230 nan 0.000 0.433 157 M N -0.908 118.704 119.600 0.021 0.000 2.319 157 M HA -0.162 4.317 4.480 -0.001 0.000 0.265 157 M C 2.140 178.478 176.300 0.064 0.000 1.068 157 M CA 1.309 56.630 55.300 0.035 0.000 1.118 157 M CB -0.947 31.555 32.600 -0.163 0.000 1.395 157 M HN 0.316 nan 8.290 nan 0.000 0.435 158 Q N 0.359 120.112 119.800 -0.077 0.000 2.119 158 Q HA -0.195 4.144 4.340 -0.001 0.000 0.201 158 Q C 2.000 177.834 176.000 -0.277 0.000 0.972 158 Q CA 1.552 57.022 55.803 -0.554 0.000 0.847 158 Q CB 0.090 28.614 28.738 -0.356 0.000 0.903 158 Q HN 0.575 nan 8.270 nan 0.000 0.433 159 E N -0.763 119.382 120.200 -0.092 0.000 2.047 159 E HA -0.276 4.074 4.350 -0.001 0.000 0.191 159 E C 1.804 178.397 176.600 -0.011 0.000 0.987 159 E CA 1.215 57.587 56.400 -0.047 0.000 0.799 159 E CB -0.162 29.536 29.700 -0.004 0.000 0.752 159 E HN 0.514 nan 8.360 nan 0.000 0.449 160 H N -0.105 118.931 119.070 -0.057 0.000 2.265 160 H HA -0.156 4.400 4.556 -0.000 0.000 0.293 160 H C 2.019 177.321 175.328 -0.043 0.000 1.089 160 H CA 3.029 59.059 56.048 -0.029 0.000 1.244 160 H CB -0.305 29.473 29.762 0.027 0.000 1.355 160 H HN 0.093 nan 8.280 nan 0.000 0.485 161 T N -0.211 114.411 114.554 0.112 0.000 2.746 161 T HA -0.214 4.136 4.350 -0.001 0.000 0.267 161 T C 1.968 176.636 174.700 -0.055 0.000 1.039 161 T CA 1.439 63.566 62.100 0.045 0.000 1.142 161 T CB -0.377 68.459 68.868 -0.053 0.000 0.866 161 T HN 0.322 nan 8.240 nan 0.000 0.444 162 Q N 1.507 121.238 119.800 -0.116 0.000 2.077 162 Q HA -0.061 4.278 4.340 -0.001 0.000 0.206 162 Q C 2.281 178.237 176.000 -0.075 0.000 0.989 162 Q CA 2.028 57.771 55.803 -0.100 0.000 0.853 162 Q CB -0.737 27.934 28.738 -0.111 0.000 0.907 162 Q HN 0.528 nan 8.270 nan 0.000 0.418 163 A N -0.334 122.431 122.820 -0.092 0.000 2.015 163 A HA 0.066 4.386 4.320 -0.001 0.000 0.219 163 A C 2.131 179.693 177.584 -0.036 0.000 1.163 163 A CA 1.560 53.540 52.037 -0.095 0.000 0.646 163 A CB -0.767 18.132 19.000 -0.168 0.000 0.806 163 A HN 0.492 nan 8.150 nan 0.000 0.448 164 A N -0.534 122.258 122.820 -0.047 0.000 2.123 164 A HA 0.257 4.576 4.320 -0.001 0.000 0.214 164 A C 1.934 179.603 177.584 0.142 0.000 1.152 164 A CA 0.555 52.627 52.037 0.059 0.000 0.728 164 A CB -0.443 18.542 19.000 -0.025 0.000 0.814 164 A HN 0.439 nan 8.150 nan 0.000 0.464 165 L N -0.215 121.031 121.223 0.037 0.000 2.051 165 L HA -0.174 4.165 4.340 -0.001 0.000 0.214 165 L C -0.533 176.297 176.870 -0.066 0.000 1.076 165 L CA 1.626 56.467 54.840 0.001 0.000 0.758 165 L CB -1.603 40.438 42.059 -0.029 0.000 0.890 165 L HN 0.245 nan 8.230 nan 0.000 0.433 166 P HA -0.165 nan 4.420 nan 0.000 0.228 166 P C 0.548 177.527 177.300 -0.535 0.000 1.151 166 P CA 1.380 64.215 63.100 -0.442 0.000 0.770 166 P CB -0.040 31.231 31.700 -0.715 0.000 0.786 167 Y N -2.380 117.908 120.300 -0.020 0.000 2.467 167 Y HA 0.226 4.775 4.550 -0.001 0.000 0.250 167 Y C 1.897 177.821 175.900 0.039 0.000 1.155 167 Y CA -0.222 57.878 58.100 -0.001 0.000 1.249 167 Y CB -0.732 37.709 38.460 -0.032 0.000 1.146 167 Y HN -0.181 nan 8.280 nan 0.000 0.524 168 L N 0.020 121.319 121.223 0.127 0.000 2.079 168 L HA -0.257 4.082 4.340 -0.001 0.000 0.210 168 L C 2.254 179.194 176.870 0.116 0.000 1.081 168 L CA 1.682 56.597 54.840 0.125 0.000 0.752 168 L CB -0.274 41.838 42.059 0.088 0.000 0.896 168 L HN 0.173 nan 8.230 nan 0.000 0.433 169 K N -0.717 119.734 120.400 0.085 0.000 2.076 169 K HA -0.071 4.248 4.320 -0.001 0.000 0.204 169 K C 2.075 178.736 176.600 0.101 0.000 1.051 169 K CA 1.786 58.121 56.287 0.078 0.000 0.949 169 K CB -0.111 32.418 32.500 0.048 0.000 0.726 169 K HN 0.438 nan 8.250 nan 0.000 0.443 170 T N -1.853 112.773 114.554 0.120 0.000 3.081 170 T HA 0.105 4.455 4.350 -0.001 0.000 0.255 170 T C 0.654 175.458 174.700 0.173 0.000 1.113 170 T CA -0.150 62.032 62.100 0.138 0.000 1.082 170 T CB 0.212 69.166 68.868 0.144 0.000 0.939 170 T HN -0.211 nan 8.240 nan 0.000 0.506 171 V N 1.586 121.621 119.914 0.201 0.000 2.443 171 V HA 0.439 4.559 4.120 -0.001 0.000 0.293 171 V C -0.243 175.994 176.094 0.238 0.000 1.021 171 V CA -1.478 60.959 62.300 0.228 0.000 0.848 171 V CB 1.777 33.760 31.823 0.267 0.000 0.998 171 V HN 0.276 nan 8.190 nan 0.000 0.424 172 K N 5.391 125.921 120.400 0.217 0.000 2.218 172 K HA 0.561 4.880 4.320 -0.001 0.000 0.276 172 K C 0.046 176.815 176.600 0.282 0.000 1.022 172 K CA -0.569 55.847 56.287 0.215 0.000 0.946 172 K CB 0.802 33.408 32.500 0.177 0.000 1.000 172 K HN 0.867 nan 8.250 nan 0.000 0.468 173 R N 2.358 123.013 120.500 0.257 0.000 2.750 173 R HA 0.490 4.829 4.340 -0.001 0.000 0.281 173 R C -1.452 174.909 176.300 0.102 0.000 0.972 173 R CA -1.128 55.095 56.100 0.204 0.000 0.912 173 R CB 1.733 32.242 30.300 0.349 0.000 1.187 173 R HN 0.480 nan 8.270 nan 0.000 0.464 174 K N 2.399 122.794 120.400 -0.010 0.000 2.525 174 K HA 0.349 4.669 4.320 -0.001 0.000 0.254 174 K C -2.006 174.513 176.600 -0.136 0.000 0.934 174 K CA -0.872 55.398 56.287 -0.027 0.000 0.802 174 K CB 2.056 34.590 32.500 0.056 0.000 1.295 174 K HN 0.522 nan 8.250 nan 0.000 0.433 175 L N 4.377 125.477 121.223 -0.205 0.000 2.322 175 L HA 0.540 4.879 4.340 -0.001 0.000 0.281 175 L C -1.864 174.856 176.870 -0.250 0.000 1.014 175 L CA -0.217 54.536 54.840 -0.145 0.000 0.815 175 L CB 0.986 42.999 42.059 -0.077 0.000 1.247 175 L HN 0.589 nan 8.230 nan 0.000 0.421 176 Y N 3.252 123.600 120.300 0.080 0.000 2.376 176 Y HA 0.469 5.019 4.550 -0.001 0.000 0.340 176 Y C -0.212 175.751 175.900 0.105 0.000 0.965 176 Y CA -0.662 57.531 58.100 0.154 0.000 1.078 176 Y CB 1.534 40.111 38.460 0.196 0.000 1.193 176 Y HN 0.464 nan 8.280 nan 0.000 0.452 177 H N 1.633 120.889 119.070 0.309 0.000 2.640 177 H HA 0.152 4.707 4.556 -0.001 0.000 0.297 177 H C 0.157 175.545 175.328 0.100 0.000 1.073 177 H CA -0.051 56.110 56.048 0.189 0.000 1.305 177 H CB 1.949 31.801 29.762 0.150 0.000 1.404 177 H HN 0.703 nan 8.280 nan 0.000 0.459 178 S N 2.429 118.167 115.700 0.063 0.000 2.520 178 S HA 0.004 4.474 4.470 -0.001 0.000 0.219 178 S C 0.498 175.105 174.600 0.011 0.000 1.028 178 S CA -0.247 57.995 58.200 0.069 0.000 0.921 178 S CB 0.363 63.591 63.200 0.047 0.000 0.844 178 S HN 0.579 nan 8.310 nan 0.000 0.495 179 T N 2.063 116.568 114.554 -0.081 0.000 2.849 179 T HA 0.365 4.715 4.350 -0.001 0.000 0.289 179 T C 1.319 175.992 174.700 -0.045 0.000 1.010 179 T CA 1.141 63.181 62.100 -0.101 0.000 1.161 179 T CB 0.232 68.981 68.868 -0.198 0.000 0.989 179 T HN 0.744 nan 8.240 nan 0.000 0.523 180 G N 2.352 111.132 108.800 -0.034 0.000 2.241 180 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.244 180 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.244 180 G C 0.729 175.639 174.900 0.017 0.000 0.998 180 G CA 0.276 45.367 45.100 -0.015 0.000 0.621 180 G HN 0.662 nan 8.290 nan 0.000 0.519 181 L N 0.518 121.770 121.223 0.049 0.000 2.590 181 L HA 0.410 4.749 4.340 -0.001 0.000 0.227 181 L C 0.915 177.859 176.870 0.123 0.000 1.099 181 L CA 0.794 55.689 54.840 0.092 0.000 0.872 181 L CB 0.016 42.166 42.059 0.153 0.000 1.088 181 L HN 0.552 nan 8.230 nan 0.000 0.479 182 D N -3.833 116.610 120.400 0.071 0.000 2.992 182 D HA 0.050 4.689 4.640 -0.001 0.000 0.349 182 D C -0.507 175.803 176.300 0.017 0.000 1.393 182 D CA -0.613 53.414 54.000 0.046 0.000 0.887 182 D CB 0.102 40.922 40.800 0.034 0.000 1.447 182 D HN -0.313 nan 8.370 nan 0.000 0.524 183 D N -0.521 119.883 120.400 0.006 0.000 2.336 183 D HA 0.208 4.847 4.640 -0.001 0.000 0.228 183 D C 0.233 176.538 176.300 0.008 0.000 1.120 183 D CA 0.315 54.319 54.000 0.005 0.000 0.839 183 D CB 0.532 41.334 40.800 0.003 0.000 0.932 183 D HN 0.362 nan 8.370 nan 0.000 0.509 184 V N -2.954 116.961 119.914 0.001 0.000 3.046 184 V HA 0.436 4.556 4.120 -0.001 0.000 0.316 184 V C 0.555 176.629 176.094 -0.032 0.000 1.104 184 V CA -0.771 61.531 62.300 0.004 0.000 1.006 184 V CB 2.625 34.449 31.823 0.002 0.000 1.058 184 V HN -0.320 nan 8.190 nan 0.000 0.440 185 D N 0.366 120.733 120.400 -0.056 0.000 2.216 185 D HA 0.219 4.859 4.640 -0.001 0.000 0.208 185 D C -0.157 175.779 176.300 -0.606 0.000 0.960 185 D CA 1.646 55.466 54.000 -0.300 0.000 0.861 185 D CB 0.292 40.964 40.800 -0.214 0.000 0.985 185 D HN 0.521 nan 8.370 nan 0.000 0.493 186 F N -0.066 119.918 119.950 0.057 0.000 2.588 186 F HA 0.466 4.992 4.527 -0.002 0.000 0.310 186 F C -0.236 175.548 175.800 -0.025 0.000 1.082 186 F CA -1.023 56.979 58.000 0.004 0.000 0.929 186 F CB 1.801 40.777 39.000 -0.040 0.000 1.254 186 F HN -0.375 nan 8.300 nan 0.000 0.455 187 I N 1.705 122.386 120.570 0.184 0.000 2.362 187 I HA 0.435 4.605 4.170 -0.001 0.000 0.289 187 I C -0.236 175.931 176.117 0.084 0.000 0.994 187 I CA -0.587 60.723 61.300 0.017 0.000 1.158 187 I CB 1.854 39.747 38.000 -0.178 0.000 1.315 187 I HN 0.649 nan 8.210 nan 0.000 0.451 188 T N 2.593 117.122 114.554 -0.041 0.000 2.859 188 T HA 0.573 4.922 4.350 -0.001 0.000 0.281 188 T C -0.977 173.555 174.700 -0.279 0.000 1.005 188 T CA -0.695 61.335 62.100 -0.116 0.000 1.025 188 T CB 1.613 70.498 68.868 0.029 0.000 0.977 188 T HN 0.466 nan 8.240 nan 0.000 0.458 189 Y N 2.439 122.337 120.300 -0.671 0.000 2.421 189 Y HA 0.661 5.210 4.550 -0.001 0.000 0.339 189 Y C -2.256 173.133 175.900 -0.852 0.000 0.996 189 Y CA -1.873 55.931 58.100 -0.494 0.000 1.046 189 Y CB 1.501 39.998 38.460 0.062 0.000 1.226 189 Y HN 0.746 nan 8.280 nan 0.000 0.445 190 F N 3.017 122.582 119.950 -0.643 0.000 2.588 190 F HA 0.554 5.080 4.527 -0.001 0.000 0.310 190 F C -0.650 174.752 175.800 -0.663 0.000 1.082 190 F CA -0.971 56.732 58.000 -0.495 0.000 0.929 190 F CB 2.278 41.061 39.000 -0.362 0.000 1.254 190 F HN 0.396 nan 8.300 nan 0.000 0.455 191 E N 0.434 120.546 120.200 -0.147 0.000 2.238 191 E HA 0.696 5.045 4.350 -0.001 0.000 0.267 191 E C -1.037 175.593 176.600 0.050 0.000 0.887 191 E CA -0.911 55.458 56.400 -0.051 0.000 0.769 191 E CB 2.718 32.453 29.700 0.060 0.000 1.187 191 E HN 0.564 nan 8.360 nan 0.000 0.416 192 T N 0.689 115.289 114.554 0.077 0.000 2.886 192 T HA 0.118 4.468 4.350 -0.001 0.000 0.330 192 T C -0.505 174.317 174.700 0.203 0.000 1.488 192 T CA -0.523 61.656 62.100 0.132 0.000 1.054 192 T CB 1.336 70.281 68.868 0.127 0.000 1.348 192 T HN 0.388 nan 8.240 nan 0.000 0.489 193 E N 1.670 121.980 120.200 0.183 0.000 2.452 193 E HA 0.152 4.501 4.350 -0.001 0.000 0.197 193 E C 0.206 176.962 176.600 0.261 0.000 1.022 193 E CA 0.322 56.844 56.400 0.204 0.000 0.890 193 E CB 0.478 30.247 29.700 0.115 0.000 0.918 193 E HN 0.378 nan 8.360 nan 0.000 0.496 194 R N 0.942 121.562 120.500 0.200 0.000 2.363 194 R HA 0.338 4.677 4.340 -0.001 0.000 0.297 194 R C 1.171 177.532 176.300 0.103 0.000 1.208 194 R CA -0.122 56.063 56.100 0.143 0.000 1.121 194 R CB 0.806 31.180 30.300 0.123 0.000 1.124 194 R HN -0.050 nan 8.270 nan 0.000 0.561 195 L N 0.991 122.212 121.223 -0.003 0.000 2.131 195 L HA -0.183 4.156 4.340 -0.001 0.000 0.210 195 L C 2.119 179.018 176.870 0.048 0.000 1.092 195 L CA 1.498 56.301 54.840 -0.061 0.000 0.759 195 L CB -0.035 41.836 42.059 -0.313 0.000 0.903 195 L HN 0.665 nan 8.230 nan 0.000 0.435 196 E N -0.105 120.115 120.200 0.032 0.000 2.204 196 E HA -0.213 4.136 4.350 -0.001 0.000 0.194 196 E C 1.492 178.156 176.600 0.107 0.000 0.989 196 E CA 0.868 57.304 56.400 0.059 0.000 0.824 196 E CB 0.229 29.943 29.700 0.024 0.000 0.756 196 E HN 0.424 nan 8.360 nan 0.000 0.477 197 D N -0.112 120.361 120.400 0.121 0.000 2.117 197 D HA -0.159 4.481 4.640 -0.001 0.000 0.198 197 D C 1.504 177.817 176.300 0.020 0.000 0.982 197 D CA 0.708 54.804 54.000 0.160 0.000 0.828 197 D CB -0.316 40.615 40.800 0.218 0.000 0.967 197 D HN 0.183 nan 8.370 nan 0.000 0.464 198 F N 0.969 120.865 119.950 -0.090 0.000 2.102 198 F HA -0.178 4.348 4.527 -0.001 0.000 0.298 198 F C 2.412 178.063 175.800 -0.249 0.000 1.105 198 F CA 1.667 59.542 58.000 -0.208 0.000 1.239 198 F CB -0.583 38.324 39.000 -0.155 0.000 0.991 198 F HN 0.038 nan 8.300 nan 0.000 0.474 199 H N 0.292 119.213 119.070 -0.248 0.000 2.319 199 H HA -0.197 4.359 4.556 -0.001 0.000 0.297 199 H C 2.032 177.126 175.328 -0.390 0.000 1.097 199 H CA 2.531 58.397 56.048 -0.303 0.000 1.285 199 H CB -0.525 29.158 29.762 -0.132 0.000 1.368 199 H HN 0.178 nan 8.280 nan 0.000 0.495 200 N N 0.168 118.641 118.700 -0.377 0.000 2.244 200 N HA -0.119 4.620 4.740 -0.001 0.000 0.183 200 N C 2.043 177.124 175.510 -0.715 0.000 1.016 200 N CA 1.041 53.853 53.050 -0.396 0.000 0.866 200 N CB -0.473 37.991 38.487 -0.038 0.000 0.980 200 N HN 0.375 nan 8.380 nan 0.000 0.430 201 L N 0.962 121.486 121.223 -1.164 0.000 1.989 201 L HA -0.100 4.240 4.340 -0.001 0.000 0.211 201 L C 1.946 178.257 176.870 -0.931 0.000 1.071 201 L CA 1.480 55.463 54.840 -1.429 0.000 0.749 201 L CB -0.729 40.544 42.059 -1.309 0.000 0.890 201 L HN -0.094 nan 8.230 nan 0.000 0.431 202 V N -0.007 119.343 119.914 -0.940 0.000 2.343 202 V HA -0.249 3.871 4.120 -0.001 0.000 0.247 202 V C 2.788 178.475 176.094 -0.679 0.000 1.051 202 V CA 1.852 63.706 62.300 -0.743 0.000 1.036 202 V CB -0.866 30.567 31.823 -0.649 0.000 0.654 202 V HN 0.538 nan 8.190 nan 0.000 0.451 203 R N 1.436 121.536 120.500 -0.666 0.000 2.091 203 R HA -0.133 4.207 4.340 -0.001 0.000 0.238 203 R C 2.149 178.164 176.300 -0.474 0.000 1.136 203 R CA 2.042 57.821 56.100 -0.535 0.000 0.959 203 R CB -1.026 28.972 30.300 -0.504 0.000 0.856 203 R HN 0.425 nan 8.270 nan 0.000 0.437 204 A N 0.414 122.960 122.820 -0.457 0.000 1.908 204 A HA -0.102 4.217 4.320 -0.001 0.000 0.218 204 A C 2.264 179.571 177.584 -0.461 0.000 1.181 204 A CA 1.618 53.441 52.037 -0.356 0.000 0.627 204 A CB -0.596 18.265 19.000 -0.232 0.000 0.818 204 A HN 0.385 nan 8.150 nan 0.000 0.445 205 L N -1.008 119.810 121.223 -0.674 0.000 2.291 205 L HA -0.152 4.187 4.340 -0.001 0.000 0.214 205 L C 2.651 178.691 176.870 -1.383 0.000 1.120 205 L CA 0.785 55.059 54.840 -0.943 0.000 0.799 205 L CB -0.406 41.021 42.059 -1.053 0.000 0.925 205 L HN 0.487 nan 8.230 nan 0.000 0.446 206 Q N -0.465 118.640 119.800 -1.158 0.000 2.226 206 Q HA -0.233 4.106 4.340 -0.001 0.000 0.204 206 Q C 2.129 177.885 176.000 -0.406 0.000 0.975 206 Q CA 1.023 56.336 55.803 -0.817 0.000 0.866 206 Q CB -0.025 28.427 28.738 -0.478 0.000 0.915 206 Q HN 0.420 nan 8.270 nan 0.000 0.440 207 Q N 1.111 120.697 119.800 -0.358 0.000 2.331 207 Q HA -0.022 4.317 4.340 -0.001 0.000 0.203 207 Q C 0.533 176.448 176.000 -0.142 0.000 0.944 207 Q CA 0.390 56.070 55.803 -0.204 0.000 0.892 207 Q CB 0.331 28.959 28.738 -0.184 0.000 0.983 207 Q HN 0.274 nan 8.270 nan 0.000 0.482 208 V N -0.485 119.332 119.914 -0.163 0.000 2.881 208 V HA 0.165 4.284 4.120 -0.001 0.000 0.303 208 V C 1.268 177.385 176.094 0.038 0.000 1.070 208 V CA -0.299 61.968 62.300 -0.055 0.000 1.074 208 V CB 1.136 32.933 31.823 -0.044 0.000 1.012 208 V HN 0.082 nan 8.190 nan 0.000 0.482 209 K N 0.908 121.350 120.400 0.071 0.000 2.147 209 K HA -0.173 4.146 4.320 -0.001 0.000 0.205 209 K C 2.031 178.765 176.600 0.223 0.000 1.049 209 K CA 1.710 58.069 56.287 0.120 0.000 0.936 209 K CB -0.056 32.517 32.500 0.122 0.000 0.722 209 K HN 0.965 nan 8.250 nan 0.000 0.446 210 E N 0.035 120.381 120.200 0.243 0.000 2.118 210 E HA -0.211 4.138 4.350 -0.001 0.000 0.195 210 E C 1.557 178.241 176.600 0.140 0.000 0.992 210 E CA 1.139 57.676 56.400 0.228 0.000 0.804 210 E CB -0.108 29.678 29.700 0.144 0.000 0.741 210 E HN 0.284 nan 8.360 nan 0.000 0.458 211 F N 1.572 121.492 119.950 -0.050 0.000 2.451 211 F HA -0.065 4.461 4.527 -0.001 0.000 0.299 211 F C 2.141 177.855 175.800 -0.144 0.000 1.101 211 F CA 0.860 58.781 58.000 -0.132 0.000 1.436 211 F CB 0.115 38.999 39.000 -0.193 0.000 1.074 211 F HN 0.034 nan 8.300 nan 0.000 0.553 212 R N -0.950 119.561 120.500 0.019 0.000 2.307 212 R HA -0.031 4.308 4.340 -0.001 0.000 0.199 212 R C 0.853 177.005 176.300 -0.248 0.000 1.000 212 R CA 0.712 56.739 56.100 -0.121 0.000 1.023 212 R CB -1.215 28.992 30.300 -0.156 0.000 0.908 212 R HN 0.416 nan 8.270 nan 0.000 0.473 213 H N 0.610 119.625 119.070 -0.091 0.000 2.551 213 H HA 0.213 4.769 4.556 -0.001 0.000 0.271 213 H C -0.241 174.961 175.328 -0.209 0.000 0.984 213 H CA -0.245 55.733 56.048 -0.117 0.000 1.164 213 H CB 0.415 30.121 29.762 -0.093 0.000 1.437 213 H HN 0.057 nan 8.280 nan 0.000 0.550 214 N N 1.816 120.424 118.700 -0.153 0.000 2.439 214 N HA 0.010 4.749 4.740 -0.001 0.000 0.243 214 N C 1.451 176.934 175.510 -0.045 0.000 1.088 214 N CA 0.039 53.006 53.050 -0.139 0.000 0.940 214 N CB 1.213 39.559 38.487 -0.234 0.000 1.180 214 N HN 0.313 nan 8.380 nan 0.000 0.505 215 R N 1.712 122.214 120.500 0.004 0.000 2.092 215 R HA 0.009 4.348 4.340 -0.001 0.000 0.231 215 R C 0.270 176.598 176.300 0.048 0.000 1.119 215 R CA 1.077 57.194 56.100 0.030 0.000 0.970 215 R CB 0.388 30.722 30.300 0.058 0.000 0.864 215 R HN 0.362 nan 8.270 nan 0.000 0.440 216 R N -0.024 120.521 120.500 0.076 0.000 2.574 216 R HA 0.162 4.501 4.340 -0.001 0.000 0.288 216 R C -2.130 174.279 176.300 0.182 0.000 1.004 216 R CA -0.489 55.682 56.100 0.119 0.000 0.895 216 R CB 1.284 31.631 30.300 0.079 0.000 1.191 216 R HN 0.031 nan 8.270 nan 0.000 0.444 217 F N 4.498 124.483 119.950 0.059 0.000 2.828 217 F HA 0.457 4.983 4.527 -0.002 0.000 0.355 217 F C 0.204 176.028 175.800 0.041 0.000 1.200 217 F CA 0.905 58.903 58.000 -0.003 0.000 1.062 217 F CB 1.213 40.164 39.000 -0.081 0.000 1.351 217 F HN 0.944 nan 8.300 nan 0.000 0.504 218 G N 3.968 112.614 108.800 -0.256 0.000 2.481 218 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.230 218 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.230 218 G C -0.445 174.427 174.900 -0.047 0.000 1.210 218 G CA -0.134 44.835 45.100 -0.218 0.000 0.936 218 G HN 1.330 nan 8.290 nan 0.000 0.583 219 H N -0.242 118.809 119.070 -0.031 0.000 2.765 219 H HA -0.109 4.446 4.556 -0.001 0.000 0.332 219 H C -2.116 173.188 175.328 -0.041 0.000 1.180 219 H CA 1.356 57.394 56.048 -0.017 0.000 1.142 219 H CB -1.938 27.824 29.762 -0.001 0.000 1.576 219 H HN 0.725 nan 8.280 nan 0.000 0.420 220 P HA 0.249 nan 4.420 nan 0.000 0.290 220 P C -0.091 177.143 177.300 -0.111 0.000 1.283 220 P CA -0.488 62.575 63.100 -0.060 0.000 0.869 220 P CB 1.446 33.125 31.700 -0.035 0.000 1.100 221 T N 2.742 117.221 114.554 -0.126 0.000 2.723 221 T HA 0.352 4.701 4.350 -0.001 0.000 0.297 221 T C 0.274 174.936 174.700 -0.063 0.000 0.925 221 T CA -0.169 61.870 62.100 -0.103 0.000 1.030 221 T CB -0.342 68.481 68.868 -0.075 0.000 0.905 221 T HN 0.180 nan 8.240 nan 0.000 0.502 222 L N 4.446 125.626 121.223 -0.072 0.000 2.275 222 L HA 0.610 4.949 4.340 -0.001 0.000 0.288 222 L C -0.449 176.397 176.870 -0.041 0.000 1.046 222 L CA -0.987 53.822 54.840 -0.051 0.000 0.805 222 L CB 1.144 43.162 42.059 -0.068 0.000 1.193 222 L HN 0.370 nan 8.230 nan 0.000 0.426 223 L N 2.968 124.185 121.223 -0.009 0.000 2.356 223 L HA 0.932 5.272 4.340 -0.001 0.000 0.277 223 L C -0.162 176.746 176.870 0.064 0.000 0.996 223 L CA 0.231 55.078 54.840 0.011 0.000 0.822 223 L CB 1.670 43.734 42.059 0.010 0.000 1.256 223 L HN 0.588 nan 8.230 nan 0.000 0.413 224 G N 1.507 110.375 108.800 0.112 0.000 2.788 224 G HA2 0.648 4.607 3.960 -0.001 0.000 0.293 224 G HA3 0.648 4.607 3.960 -0.001 0.000 0.293 224 G C -1.388 173.647 174.900 0.224 0.000 1.392 224 G CA -0.104 45.098 45.100 0.170 0.000 0.810 224 G HN 0.656 nan 8.290 nan 0.000 0.508 225 T N -2.036 112.626 114.554 0.180 0.000 2.829 225 T HA 0.624 4.973 4.350 -0.001 0.000 0.280 225 T C 0.027 174.790 174.700 0.105 0.000 0.999 225 T CA -0.539 61.611 62.100 0.083 0.000 0.983 225 T CB 1.761 70.597 68.868 -0.053 0.000 0.968 225 T HN 0.541 nan 8.240 nan 0.000 0.446 226 M N 3.162 122.797 119.600 0.059 0.000 2.238 226 M HA 0.411 4.890 4.480 -0.001 0.000 0.350 226 M C 0.024 176.252 176.300 -0.121 0.000 1.321 226 M CA 0.553 55.789 55.300 -0.106 0.000 1.097 226 M CB 0.351 32.911 32.600 -0.066 0.000 1.713 226 M HN 0.918 nan 8.290 nan 0.000 0.455 227 S N 5.282 120.881 115.700 -0.168 0.000 2.537 227 S HA 0.671 5.141 4.470 -0.001 0.000 0.270 227 S C -2.833 171.717 174.600 -0.085 0.000 1.142 227 S CA -1.314 56.829 58.200 -0.094 0.000 0.870 227 S CB 1.531 64.700 63.200 -0.053 0.000 1.112 227 S HN 0.455 nan 8.310 nan 0.000 0.466 228 P HA 0.086 nan 4.420 nan 0.000 0.265 228 P C 0.804 178.108 177.300 0.007 0.000 1.187 228 P CA -0.296 62.792 63.100 -0.020 0.000 0.766 228 P CB 0.373 32.068 31.700 -0.009 0.000 0.820 229 L N 3.927 125.175 121.223 0.042 0.000 2.131 229 L HA -0.191 4.148 4.340 -0.001 0.000 0.210 229 L C 1.463 178.380 176.870 0.078 0.000 1.092 229 L CA 2.093 56.988 54.840 0.092 0.000 0.759 229 L CB -1.167 40.992 42.059 0.168 0.000 0.903 229 L HN 0.364 nan 8.230 nan 0.000 0.435 230 D N -1.247 119.191 120.400 0.063 0.000 2.178 230 D HA -0.229 4.410 4.640 -0.001 0.000 0.201 230 D C 1.697 178.022 176.300 0.042 0.000 0.980 230 D CA 1.513 55.550 54.000 0.062 0.000 0.842 230 D CB -0.539 40.292 40.800 0.052 0.000 0.948 230 D HN 0.544 nan 8.370 nan 0.000 0.472 231 E N 0.032 120.245 120.200 0.022 0.000 2.152 231 E HA -0.003 4.346 4.350 -0.001 0.000 0.192 231 E C 2.312 178.900 176.600 -0.020 0.000 0.983 231 E CA 0.399 56.801 56.400 0.002 0.000 0.818 231 E CB 0.007 29.703 29.700 -0.007 0.000 0.758 231 E HN 0.393 nan 8.360 nan 0.000 0.467 232 I N 0.994 121.551 120.570 -0.020 0.000 2.193 232 I HA -0.246 3.924 4.170 -0.001 0.000 0.240 232 I C 2.339 178.390 176.117 -0.110 0.000 1.084 232 I CA 1.004 62.263 61.300 -0.069 0.000 1.365 232 I CB -0.205 37.776 38.000 -0.032 0.000 1.064 232 I HN 0.073 nan 8.210 nan 0.000 0.410 233 L N 0.472 121.698 121.223 0.006 0.000 2.141 233 L HA -0.186 4.154 4.340 -0.001 0.000 0.209 233 L C 2.558 179.483 176.870 0.093 0.000 1.094 233 L CA 1.155 56.047 54.840 0.086 0.000 0.763 233 L CB -0.666 41.484 42.059 0.151 0.000 0.908 233 L HN 0.317 nan 8.230 nan 0.000 0.437 234 E N 1.244 121.481 120.200 0.060 0.000 2.108 234 E HA -0.310 4.039 4.350 -0.001 0.000 0.203 234 E C 2.028 178.673 176.600 0.075 0.000 1.022 234 E CA 1.859 58.302 56.400 0.072 0.000 0.823 234 E CB 0.031 29.756 29.700 0.042 0.000 0.744 234 E HN 0.404 nan 8.360 nan 0.000 0.456 235 K N -0.730 119.649 120.400 -0.034 0.000 2.211 235 K HA -0.155 4.164 4.320 -0.001 0.000 0.204 235 K C 1.629 178.335 176.600 0.176 0.000 1.047 235 K CA 1.261 57.524 56.287 -0.039 0.000 0.935 235 K CB -0.165 32.191 32.500 -0.239 0.000 0.728 235 K HN 0.210 nan 8.250 nan 0.000 0.452 236 F N -0.089 120.019 119.950 0.264 0.000 2.797 236 F HA 0.148 4.674 4.527 -0.001 0.000 0.302 236 F C 1.590 177.631 175.800 0.402 0.000 1.130 236 F CA -0.306 57.873 58.000 0.298 0.000 1.387 236 F CB 0.073 39.067 39.000 -0.010 0.000 1.107 236 F HN -0.091 nan 8.300 nan 0.000 0.577 237 A N -0.782 122.298 122.820 0.433 0.000 2.545 237 A HA 0.244 4.563 4.320 -0.001 0.000 0.277 237 A C 0.966 178.682 177.584 0.219 0.000 1.301 237 A CA -0.269 51.932 52.037 0.273 0.000 0.935 237 A CB -0.195 18.929 19.000 0.206 0.000 1.093 237 A HN 0.039 nan 8.150 nan 0.000 0.519 238 Q N 0.000 119.987 119.800 0.312 0.000 2.315 238 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 238 Q CA 0.000 55.941 55.803 0.230 0.000 1.022 238 Q CB 0.000 28.866 28.738 0.212 0.000 1.108 238 Q HN 0.000 nan 8.270 nan 0.000 0.481