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 1m3s_1_B DATA FIRST_RESID 0 DATA SEQUENCE GMKTTEYVAE ILNELHNSAA YISNEEADQL ADHILSSHQI FTAGAGRSGL DATA SEQUENCE MAKSFAMRLM HMGFNAHIVG EILTPPLAEG DLVIIGSGSG ETKSLIHTAA DATA SEQUENCE KAKSLHGIVA ALTINPESSI GKQADLIIRM PGSPKDQSNG SYKTIQPMGS DATA SEQUENCE LFEQTLLLFY DAVILKLMEK KGLXXXTMFT HHANLE 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.973 3.960 0.022 0.000 0.244 0 G C 0.000 174.865 174.900 -0.058 0.000 0.946 0 G CA 0.000 45.106 45.100 0.010 0.000 0.502 1 M N 0.680 120.229 119.600 -0.085 0.000 2.635 1 M HA 0.243 4.736 4.480 0.022 0.000 0.283 1 M C -1.578 174.616 176.300 -0.178 0.000 1.014 1 M CA -0.611 54.526 55.300 -0.271 0.000 0.850 1 M CB 2.274 34.428 32.600 -0.744 0.000 1.798 1 M HN 0.035 nan 8.290 nan 0.000 0.552 2 K N 0.654 120.959 120.400 -0.159 0.000 2.295 2 K HA 0.255 4.588 4.320 0.022 0.000 0.270 2 K C 0.794 177.394 176.600 -0.000 0.000 1.011 2 K CA -0.103 56.153 56.287 -0.051 0.000 0.953 2 K CB 0.761 33.236 32.500 -0.042 0.000 0.956 2 K HN 0.605 nan 8.250 nan 0.000 0.477 3 T N 0.845 115.460 114.554 0.103 0.000 2.759 3 T HA -0.187 4.176 4.350 0.022 0.000 0.269 3 T C 1.957 176.728 174.700 0.118 0.000 1.042 3 T CA 2.188 64.394 62.100 0.178 0.000 1.140 3 T CB -0.285 68.652 68.868 0.116 0.000 0.864 3 T HN 0.856 nan 8.240 nan 0.000 0.455 4 T N 0.712 115.295 114.554 0.049 0.000 2.867 4 T HA -0.045 4.318 4.350 0.022 0.000 0.268 4 T C 1.713 176.417 174.700 0.006 0.000 1.057 4 T CA 1.102 63.220 62.100 0.030 0.000 1.136 4 T CB -0.342 68.534 68.868 0.013 0.000 0.874 4 T HN 0.473 nan 8.240 nan 0.000 0.466 5 E N 0.378 120.549 120.200 -0.050 0.000 2.110 5 E HA -0.096 4.267 4.350 0.022 0.000 0.193 5 E C 1.870 178.404 176.600 -0.110 0.000 0.988 5 E CA 1.273 57.603 56.400 -0.116 0.000 0.804 5 E CB -0.381 29.196 29.700 -0.205 0.000 0.745 5 E HN 0.691 nan 8.360 nan 0.000 0.458 6 Y N 0.178 120.479 120.300 0.001 0.000 2.224 6 Y HA -0.221 4.341 4.550 0.020 0.000 0.289 6 Y C 2.399 178.299 175.900 0.001 0.000 1.146 6 Y CA 0.503 58.603 58.100 -0.000 0.000 1.182 6 Y CB -0.129 38.331 38.460 -0.001 0.000 0.983 6 Y HN -0.096 nan 8.280 nan 0.000 0.524 7 V N -0.058 119.940 119.914 0.140 0.000 2.332 7 V HA -0.397 3.736 4.120 0.022 0.000 0.248 7 V C 2.493 178.624 176.094 0.061 0.000 1.055 7 V CA 1.823 64.172 62.300 0.082 0.000 1.038 7 V CB -1.316 30.541 31.823 0.057 0.000 0.651 7 V HN 0.503 nan 8.190 nan 0.000 0.450 8 A N -0.498 122.350 122.820 0.046 0.000 1.877 8 A HA -0.214 4.119 4.320 0.022 0.000 0.216 8 A C 2.207 179.819 177.584 0.047 0.000 1.186 8 A CA 1.736 53.796 52.037 0.038 0.000 0.620 8 A CB -0.476 18.532 19.000 0.012 0.000 0.822 8 A HN 0.516 nan 8.150 nan 0.000 0.443 9 E N 0.047 120.275 120.200 0.047 0.000 2.085 9 E HA -0.177 4.186 4.350 0.022 0.000 0.194 9 E C 1.982 178.616 176.600 0.056 0.000 0.994 9 E CA 1.206 57.639 56.400 0.054 0.000 0.801 9 E CB -0.495 29.255 29.700 0.084 0.000 0.743 9 E HN 0.739 nan 8.360 nan 0.000 0.453 10 I N 0.799 121.408 120.570 0.065 0.000 2.179 10 I HA -0.292 3.891 4.170 0.022 0.000 0.242 10 I C 2.475 178.604 176.117 0.021 0.000 1.088 10 I CA 0.865 62.188 61.300 0.038 0.000 1.357 10 I CB -0.321 37.701 38.000 0.037 0.000 1.051 10 I HN 0.051 nan 8.210 nan 0.000 0.409 11 L N 0.427 121.668 121.223 0.030 0.000 2.042 11 L HA -0.268 4.085 4.340 0.022 0.000 0.210 11 L C 2.346 179.279 176.870 0.105 0.000 1.076 11 L CA 1.365 56.215 54.840 0.017 0.000 0.749 11 L CB -0.863 41.229 42.059 0.054 0.000 0.893 11 L HN 0.317 nan 8.230 nan 0.000 0.432 12 N N 0.153 118.937 118.700 0.141 0.000 2.094 12 N HA -0.208 4.545 4.740 0.022 0.000 0.191 12 N C 1.751 177.326 175.510 0.108 0.000 1.023 12 N CA 1.481 54.624 53.050 0.155 0.000 0.857 12 N CB -0.205 38.323 38.487 0.068 0.000 1.013 12 N HN 0.463 nan 8.380 nan 0.000 0.426 13 E N 0.286 120.510 120.200 0.040 0.000 2.106 13 E HA -0.055 4.308 4.350 0.022 0.000 0.192 13 E C 2.032 178.642 176.600 0.018 0.000 0.984 13 E CA 0.456 56.854 56.400 -0.003 0.000 0.806 13 E CB -0.099 29.571 29.700 -0.049 0.000 0.750 13 E HN 0.322 nan 8.360 nan 0.000 0.458 14 L N 0.651 121.874 121.223 0.000 0.000 2.093 14 L HA -0.169 4.184 4.340 0.022 0.000 0.208 14 L C 2.525 179.386 176.870 -0.015 0.000 1.085 14 L CA 0.864 55.684 54.840 -0.035 0.000 0.755 14 L CB -0.511 41.487 42.059 -0.101 0.000 0.904 14 L HN 0.236 nan 8.230 nan 0.000 0.435 15 H N 0.347 119.429 119.070 0.020 0.000 2.319 15 H HA -0.132 4.437 4.556 0.021 0.000 0.299 15 H C 2.112 177.464 175.328 0.041 0.000 1.092 15 H CA 1.554 57.619 56.048 0.027 0.000 1.302 15 H CB -0.219 29.555 29.762 0.019 0.000 1.373 15 H HN 0.398 nan 8.280 nan 0.000 0.497 16 N N 0.579 119.381 118.700 0.169 0.000 2.094 16 N HA -0.122 4.631 4.740 0.022 0.000 0.191 16 N C 2.075 177.667 175.510 0.136 0.000 1.023 16 N CA 1.236 54.361 53.050 0.123 0.000 0.857 16 N CB -0.345 38.189 38.487 0.078 0.000 1.013 16 N HN 0.195 nan 8.380 nan 0.000 0.426 17 S N 0.999 116.765 115.700 0.110 0.000 2.368 17 S HA -0.017 4.466 4.470 0.022 0.000 0.224 17 S C 2.185 176.864 174.600 0.131 0.000 1.029 17 S CA 0.981 59.247 58.200 0.109 0.000 0.988 17 S CB -0.296 62.945 63.200 0.069 0.000 0.838 17 S HN 0.503 nan 8.310 nan 0.000 0.462 18 A N 1.681 124.562 122.820 0.103 0.000 1.908 18 A HA 0.032 4.365 4.320 0.022 0.000 0.218 18 A C 2.312 179.972 177.584 0.127 0.000 1.181 18 A CA 1.760 53.861 52.037 0.107 0.000 0.627 18 A CB -1.027 18.023 19.000 0.084 0.000 0.818 18 A HN 0.533 nan 8.150 nan 0.000 0.445 19 A N -2.232 120.672 122.820 0.140 0.000 2.121 19 A HA -0.019 4.314 4.320 0.022 0.000 0.218 19 A C 1.989 179.649 177.584 0.128 0.000 1.154 19 A CA 1.393 53.501 52.037 0.119 0.000 0.679 19 A CB -0.611 18.456 19.000 0.112 0.000 0.795 19 A HN 0.756 nan 8.150 nan 0.000 0.458 20 Y N 0.034 120.357 120.300 0.038 0.000 2.420 20 Y HA 0.270 4.827 4.550 0.011 0.000 0.292 20 Y C 0.558 176.462 175.900 0.006 0.000 1.119 20 Y CA -0.098 58.017 58.100 0.025 0.000 1.229 20 Y CB 0.015 38.494 38.460 0.033 0.000 1.026 20 Y HN 0.151 nan 8.280 nan 0.000 0.554 21 I N 1.183 121.812 120.570 0.097 0.000 2.533 21 I HA -0.045 4.138 4.170 0.022 0.000 0.284 21 I C 0.580 176.673 176.117 -0.040 0.000 1.109 21 I CA 0.057 61.368 61.300 0.018 0.000 1.412 21 I CB 0.733 38.760 38.000 0.044 0.000 1.396 21 I HN -0.005 nan 8.210 nan 0.000 0.543 22 S N 4.809 120.456 115.700 -0.088 0.000 2.455 22 S HA 0.035 4.518 4.470 0.022 0.000 0.278 22 S C 1.089 175.694 174.600 0.009 0.000 1.216 22 S CA -0.470 57.694 58.200 -0.061 0.000 1.055 22 S CB 0.089 63.235 63.200 -0.090 0.000 0.939 22 S HN 0.648 nan 8.310 nan 0.000 0.494 23 N N 4.236 122.953 118.700 0.028 0.000 2.289 23 N HA -0.117 4.636 4.740 0.022 0.000 0.184 23 N C 1.508 177.053 175.510 0.057 0.000 1.016 23 N CA 1.454 54.541 53.050 0.061 0.000 0.872 23 N CB 0.038 38.553 38.487 0.047 0.000 0.973 23 N HN 0.657 nan 8.380 nan 0.000 0.433 24 E N 0.496 120.715 120.200 0.032 0.000 2.058 24 E HA -0.201 4.162 4.350 0.022 0.000 0.194 24 E C 1.626 178.256 176.600 0.049 0.000 0.997 24 E CA 1.250 57.668 56.400 0.030 0.000 0.801 24 E CB -0.456 29.251 29.700 0.013 0.000 0.746 24 E HN 0.519 nan 8.360 nan 0.000 0.450 25 E N 1.343 121.574 120.200 0.051 0.000 2.072 25 E HA -0.037 4.326 4.350 0.022 0.000 0.190 25 E C 2.054 178.733 176.600 0.132 0.000 0.982 25 E CA 1.239 57.684 56.400 0.075 0.000 0.803 25 E CB -0.548 29.178 29.700 0.043 0.000 0.755 25 E HN 0.312 nan 8.360 nan 0.000 0.453 26 A N 1.458 124.379 122.820 0.170 0.000 1.892 26 A HA -0.275 4.058 4.320 0.022 0.000 0.218 26 A C 1.736 179.430 177.584 0.182 0.000 1.188 26 A CA 2.155 54.376 52.037 0.307 0.000 0.631 26 A CB -0.733 18.478 19.000 0.351 0.000 0.822 26 A HN 0.132 nan 8.150 nan 0.000 0.447 27 D N -0.672 119.795 120.400 0.112 0.000 2.144 27 D HA -0.117 4.536 4.640 0.022 0.000 0.200 27 D C 2.240 178.575 176.300 0.059 0.000 0.978 27 D CA 1.321 55.360 54.000 0.064 0.000 0.833 27 D CB -0.383 40.441 40.800 0.041 0.000 0.961 27 D HN 0.650 nan 8.370 nan 0.000 0.470 28 Q N -0.233 119.612 119.800 0.074 0.000 2.170 28 Q HA -0.122 4.231 4.340 0.022 0.000 0.203 28 Q C 2.099 178.184 176.000 0.142 0.000 0.976 28 Q CA 0.449 56.287 55.803 0.057 0.000 0.858 28 Q CB -0.077 28.720 28.738 0.099 0.000 0.907 28 Q HN 0.195 nan 8.270 nan 0.000 0.433 29 L N 0.864 122.211 121.223 0.206 0.000 2.012 29 L HA -0.184 4.169 4.340 0.022 0.000 0.210 29 L C 2.177 179.150 176.870 0.172 0.000 1.073 29 L CA 2.248 57.237 54.840 0.249 0.000 0.748 29 L CB -0.882 41.340 42.059 0.272 0.000 0.891 29 L HN 0.138 nan 8.230 nan 0.000 0.431 30 A N -1.079 121.800 122.820 0.098 0.000 1.930 30 A HA -0.201 4.133 4.320 0.022 0.000 0.217 30 A C 1.986 179.583 177.584 0.021 0.000 1.175 30 A CA 1.705 53.766 52.037 0.041 0.000 0.627 30 A CB -0.810 18.204 19.000 0.023 0.000 0.815 30 A HN 0.528 nan 8.150 nan 0.000 0.443 31 D N -0.715 119.687 120.400 0.004 0.000 2.104 31 D HA -0.157 4.496 4.640 0.022 0.000 0.194 31 D C 1.791 178.063 176.300 -0.047 0.000 0.994 31 D CA 1.405 55.376 54.000 -0.048 0.000 0.830 31 D CB -0.515 40.210 40.800 -0.125 0.000 0.959 31 D HN 0.546 nan 8.370 nan 0.000 0.452 32 H N 0.237 119.323 119.070 0.028 0.000 2.353 32 H HA -0.032 4.536 4.556 0.021 0.000 0.300 32 H C 2.498 177.820 175.328 -0.009 0.000 1.090 32 H CA 0.699 56.763 56.048 0.026 0.000 1.327 32 H CB -0.309 29.478 29.762 0.041 0.000 1.383 32 H HN 0.218 nan 8.280 nan 0.000 0.508 33 I N 0.616 121.222 120.570 0.060 0.000 2.208 33 I HA -0.275 3.908 4.170 0.022 0.000 0.245 33 I C 2.377 178.417 176.117 -0.130 0.000 1.097 33 I CA 0.971 62.184 61.300 -0.146 0.000 1.363 33 I CB -0.290 37.520 38.000 -0.318 0.000 1.051 33 I HN 0.112 nan 8.210 nan 0.000 0.413 34 L N 0.262 121.475 121.223 -0.016 0.000 2.265 34 L HA -0.168 4.185 4.340 0.022 0.000 0.215 34 L C 2.494 179.445 176.870 0.136 0.000 1.117 34 L CA 1.441 56.358 54.840 0.129 0.000 0.782 34 L CB -0.489 41.636 42.059 0.111 0.000 0.914 34 L HN 0.367 nan 8.230 nan 0.000 0.441 35 S N -3.201 112.559 115.700 0.099 0.000 2.497 35 S HA 0.100 4.583 4.470 0.022 0.000 0.221 35 S C 1.022 175.701 174.600 0.132 0.000 1.037 35 S CA -0.397 57.867 58.200 0.106 0.000 0.920 35 S CB 0.070 63.319 63.200 0.080 0.000 0.800 35 S HN 0.140 nan 8.310 nan 0.000 0.505 36 S N 1.935 117.715 115.700 0.135 0.000 2.531 36 S HA 0.214 4.697 4.470 0.022 0.000 0.279 36 S C 0.769 175.464 174.600 0.158 0.000 1.305 36 S CA -0.213 58.074 58.200 0.145 0.000 1.058 36 S CB 0.700 63.971 63.200 0.120 0.000 0.899 36 S HN 0.564 nan 8.310 nan 0.000 0.493 37 H N 2.909 122.031 119.070 0.086 0.000 2.389 37 H HA 0.092 4.661 4.556 0.022 0.000 0.299 37 H C 0.458 175.826 175.328 0.067 0.000 1.081 37 H CA 1.596 57.690 56.048 0.077 0.000 1.345 37 H CB 0.330 30.135 29.762 0.071 0.000 1.393 37 H HN 0.567 nan 8.280 nan 0.000 0.520 38 Q N -0.026 119.778 119.800 0.007 0.000 2.365 38 Q HA 0.464 4.817 4.340 0.022 0.000 0.269 38 Q C -1.290 174.679 176.000 -0.051 0.000 1.061 38 Q CA -0.978 54.767 55.803 -0.096 0.000 0.816 38 Q CB 2.862 31.585 28.738 -0.024 0.000 1.325 38 Q HN 0.184 nan 8.270 nan 0.000 0.446 39 I N 1.826 122.269 120.570 -0.211 0.000 2.406 39 I HA 0.388 4.571 4.170 0.022 0.000 0.290 39 I C -1.085 174.864 176.117 -0.280 0.000 0.999 39 I CA -0.221 60.982 61.300 -0.162 0.000 1.124 39 I CB 1.002 38.853 38.000 -0.249 0.000 1.289 39 I HN 0.396 nan 8.210 nan 0.000 0.441 40 F N 3.447 123.383 119.950 -0.024 0.000 2.467 40 F HA 0.618 5.157 4.527 0.021 0.000 0.336 40 F C 0.644 176.430 175.800 -0.023 0.000 1.123 40 F CA -0.752 57.250 58.000 0.003 0.000 0.964 40 F CB 2.003 41.020 39.000 0.028 0.000 1.136 40 F HN 0.436 nan 8.300 nan 0.000 0.447 41 T N 0.205 114.832 114.554 0.122 0.000 2.945 41 T HA 0.946 5.309 4.350 0.022 0.000 0.286 41 T C -0.583 174.192 174.700 0.125 0.000 1.025 41 T CA -0.730 61.424 62.100 0.090 0.000 1.039 41 T CB 1.949 70.815 68.868 -0.004 0.000 1.068 41 T HN 0.944 nan 8.240 nan 0.000 0.497 42 A N 0.114 123.010 122.820 0.128 0.000 2.604 42 A HA 0.969 5.302 4.320 0.022 0.000 0.295 42 A C -0.187 177.479 177.584 0.138 0.000 1.067 42 A CA -0.344 51.765 52.037 0.121 0.000 0.683 42 A CB 1.404 20.468 19.000 0.106 0.000 1.281 42 A HN 1.825 nan 8.150 nan 0.000 0.407 43 G N -1.082 107.791 108.800 0.121 0.000 2.451 43 G HA2 0.778 4.751 3.960 0.022 0.000 0.292 43 G HA3 0.778 4.751 3.960 0.022 0.000 0.292 43 G C -0.878 174.080 174.900 0.097 0.000 1.427 43 G CA 0.355 45.531 45.100 0.127 0.000 0.792 43 G HN 2.032 nan 8.290 nan 0.000 0.498 44 A N -0.927 121.947 122.820 0.091 0.000 2.337 44 A HA 1.030 5.363 4.320 0.022 0.000 0.331 44 A C 1.144 178.770 177.584 0.071 0.000 1.137 44 A CA 0.751 52.828 52.037 0.067 0.000 0.807 44 A CB 1.010 20.040 19.000 0.049 0.000 1.250 44 A HN 2.803 nan 8.150 nan 0.000 0.468 45 G N 1.147 109.980 108.800 0.056 0.000 2.614 45 G HA2 -0.337 3.636 3.960 0.022 0.000 0.303 45 G HA3 -0.337 3.636 3.960 0.022 0.000 0.303 45 G C 1.009 175.949 174.900 0.066 0.000 1.270 45 G CA 0.985 46.117 45.100 0.053 0.000 0.988 45 G HN 0.953 nan 8.290 nan 0.000 0.551 46 R N -0.035 120.507 120.500 0.069 0.000 2.096 46 R HA -0.005 4.348 4.340 0.022 0.000 0.235 46 R C 3.184 179.543 176.300 0.098 0.000 1.127 46 R CA 1.761 57.906 56.100 0.075 0.000 0.968 46 R CB -0.542 29.799 30.300 0.068 0.000 0.861 46 R HN 0.405 nan 8.270 nan 0.000 0.440 47 S N -0.057 115.719 115.700 0.128 0.000 2.383 47 S HA -0.125 4.358 4.470 0.022 0.000 0.229 47 S C 2.003 176.699 174.600 0.160 0.000 1.030 47 S CA 1.332 59.630 58.200 0.163 0.000 1.002 47 S CB -0.414 62.926 63.200 0.232 0.000 0.829 47 S HN 0.638 nan 8.310 nan 0.000 0.467 48 G N 1.762 110.638 108.800 0.128 0.000 2.442 48 G HA2 -0.161 3.812 3.960 0.022 0.000 0.219 48 G HA3 -0.161 3.812 3.960 0.022 0.000 0.219 48 G C 1.301 176.260 174.900 0.098 0.000 1.141 48 G CA 0.690 45.856 45.100 0.109 0.000 0.763 48 G HN 0.461 nan 8.290 nan 0.000 0.554 49 L N 0.033 121.309 121.223 0.088 0.000 2.083 49 L HA -0.076 4.277 4.340 0.022 0.000 0.209 49 L C 2.992 179.921 176.870 0.098 0.000 1.083 49 L CA 0.710 55.597 54.840 0.077 0.000 0.752 49 L CB -0.394 41.703 42.059 0.063 0.000 0.899 49 L HN 0.148 nan 8.230 nan 0.000 0.433 50 M N -0.371 119.308 119.600 0.133 0.000 2.229 50 M HA -0.071 4.422 4.480 0.022 0.000 0.264 50 M C 2.554 179.004 176.300 0.249 0.000 1.063 50 M CA 1.633 57.050 55.300 0.195 0.000 1.114 50 M CB -1.424 31.289 32.600 0.188 0.000 1.387 50 M HN 0.262 nan 8.290 nan 0.000 0.420 51 A N 0.688 123.632 122.820 0.208 0.000 1.930 51 A HA -0.157 4.176 4.320 0.022 0.000 0.217 51 A C 2.313 179.918 177.584 0.035 0.000 1.175 51 A CA 1.513 53.608 52.037 0.095 0.000 0.627 51 A CB -0.456 18.617 19.000 0.122 0.000 0.815 51 A HN 0.485 nan 8.150 nan 0.000 0.443 52 K N -0.042 120.387 120.400 0.048 0.000 2.057 52 K HA -0.046 4.287 4.320 0.022 0.000 0.206 52 K C 2.276 178.871 176.600 -0.008 0.000 1.050 52 K CA 1.417 57.709 56.287 0.008 0.000 0.935 52 K CB -0.187 32.324 32.500 0.019 0.000 0.715 52 K HN 0.395 nan 8.250 nan 0.000 0.439 53 S N 0.915 116.641 115.700 0.043 0.000 2.382 53 S HA -0.143 4.340 4.470 0.022 0.000 0.228 53 S C 1.593 176.236 174.600 0.071 0.000 1.027 53 S CA 1.133 59.366 58.200 0.055 0.000 0.991 53 S CB -0.279 62.981 63.200 0.100 0.000 0.823 53 S HN 0.322 nan 8.310 nan 0.000 0.469 54 F N 1.968 121.829 119.950 -0.149 0.000 2.163 54 F HA -0.023 4.519 4.527 0.025 0.000 0.297 54 F C 2.407 178.056 175.800 -0.252 0.000 1.094 54 F CA 0.711 58.562 58.000 -0.249 0.000 1.290 54 F CB -0.300 38.342 39.000 -0.598 0.000 1.017 54 F HN 0.219 nan 8.300 nan 0.000 0.483 55 A N 0.756 123.404 122.820 -0.286 0.000 1.933 55 A HA -0.251 4.082 4.320 0.022 0.000 0.218 55 A C 2.268 179.632 177.584 -0.367 0.000 1.175 55 A CA 1.770 53.571 52.037 -0.392 0.000 0.628 55 A CB -0.890 17.956 19.000 -0.257 0.000 0.814 55 A HN 0.622 nan 8.150 nan 0.000 0.444 56 M N -1.297 118.119 119.600 -0.307 0.000 2.086 56 M HA -0.171 4.322 4.480 0.022 0.000 0.261 56 M C 2.329 178.240 176.300 -0.648 0.000 1.067 56 M CA 2.116 57.150 55.300 -0.443 0.000 1.116 56 M CB -0.106 32.294 32.600 -0.334 0.000 1.348 56 M HN 0.395 nan 8.290 nan 0.000 0.407 57 R N 0.172 120.455 120.500 -0.362 0.000 2.115 57 R HA -0.029 4.324 4.340 0.022 0.000 0.230 57 R C 1.966 178.173 176.300 -0.156 0.000 1.111 57 R CA 1.167 57.154 56.100 -0.187 0.000 0.976 57 R CB -0.353 29.968 30.300 0.035 0.000 0.870 57 R HN 0.434 nan 8.270 nan 0.000 0.445 58 L N -0.087 120.969 121.223 -0.278 0.000 2.042 58 L HA -0.227 4.126 4.340 0.022 0.000 0.210 58 L C 2.639 179.448 176.870 -0.100 0.000 1.076 58 L CA 1.310 56.032 54.840 -0.197 0.000 0.749 58 L CB -0.485 41.276 42.059 -0.497 0.000 0.893 58 L HN 0.362 nan 8.230 nan 0.000 0.432 59 M N -0.286 119.157 119.600 -0.262 0.000 2.108 59 M HA -0.253 4.240 4.480 0.022 0.000 0.261 59 M C 2.221 178.412 176.300 -0.181 0.000 1.066 59 M CA 2.024 57.172 55.300 -0.252 0.000 1.107 59 M CB -0.765 31.655 32.600 -0.299 0.000 1.356 59 M HN 0.356 nan 8.290 nan 0.000 0.406 60 H N -0.775 118.186 119.070 -0.181 0.000 2.422 60 H HA -0.128 4.441 4.556 0.021 0.000 0.298 60 H C 1.750 176.970 175.328 -0.180 0.000 1.098 60 H CA 1.432 57.400 56.048 -0.133 0.000 1.315 60 H CB -0.098 29.588 29.762 -0.127 0.000 1.382 60 H HN 0.424 nan 8.280 nan 0.000 0.523 61 M N -0.289 119.253 119.600 -0.096 0.000 2.618 61 M HA 0.085 4.578 4.480 0.022 0.000 0.240 61 M C 1.205 177.143 176.300 -0.603 0.000 1.123 61 M CA 0.615 55.780 55.300 -0.225 0.000 1.060 61 M CB 0.857 33.450 32.600 -0.011 0.000 1.535 61 M HN 0.520 nan 8.290 nan 0.000 0.507 62 G N 0.801 109.107 108.800 -0.823 0.000 2.136 62 G HA2 -0.258 3.715 3.960 0.022 0.000 0.242 62 G HA3 -0.258 3.715 3.960 0.022 0.000 0.242 62 G C -0.080 174.476 174.900 -0.574 0.000 0.989 62 G CA -0.370 44.226 45.100 -0.841 0.000 0.682 62 G HN 0.404 nan 8.290 nan 0.000 0.522 63 F N 0.438 120.207 119.950 -0.303 0.000 2.382 63 F HA 0.396 4.937 4.527 0.022 0.000 0.331 63 F C 1.183 176.790 175.800 -0.321 0.000 1.121 63 F CA -0.490 57.347 58.000 -0.270 0.000 1.183 63 F CB 0.663 39.498 39.000 -0.276 0.000 1.207 63 F HN -0.000 nan 8.300 nan 0.000 0.555 64 N N 1.651 120.274 118.700 -0.128 0.000 2.739 64 N HA 0.401 5.154 4.740 0.022 0.000 0.266 64 N C -0.895 174.312 175.510 -0.505 0.000 1.168 64 N CA -0.333 52.538 53.050 -0.298 0.000 1.055 64 N CB 0.332 38.642 38.487 -0.294 0.000 1.393 64 N HN 0.567 nan 8.380 nan 0.000 0.514 65 A N 2.120 124.543 122.820 -0.661 0.000 2.324 65 A HA 0.607 4.940 4.320 0.022 0.000 0.330 65 A C -0.682 176.261 177.584 -1.068 0.000 1.165 65 A CA -0.544 51.072 52.037 -0.700 0.000 0.813 65 A CB 0.947 19.660 19.000 -0.477 0.000 1.197 65 A HN 0.513 nan 8.150 nan 0.000 0.484 66 H N 0.268 119.091 119.070 -0.412 0.000 2.985 66 H HA 0.514 5.083 4.556 0.022 0.000 0.360 66 H C -1.488 173.752 175.328 -0.147 0.000 1.221 66 H CA -0.523 55.332 56.048 -0.321 0.000 1.121 66 H CB 1.706 31.159 29.762 -0.516 0.000 1.854 66 H HN 0.527 nan 8.280 nan 0.000 0.551 67 I N 1.594 122.233 120.570 0.114 0.000 2.418 67 I HA 0.125 4.308 4.170 0.022 0.000 0.287 67 I C 0.146 176.374 176.117 0.185 0.000 1.008 67 I CA -0.846 60.523 61.300 0.114 0.000 1.104 67 I CB 1.992 40.023 38.000 0.051 0.000 1.264 67 I HN 0.135 nan 8.210 nan 0.000 0.438 68 V N 6.258 126.298 119.914 0.210 0.000 2.557 68 V HA 0.177 4.310 4.120 0.022 0.000 0.301 68 V C 1.280 177.437 176.094 0.106 0.000 1.026 68 V CA 1.505 63.905 62.300 0.166 0.000 1.137 68 V CB 0.234 32.124 31.823 0.113 0.000 0.917 68 V HN 1.170 nan 8.190 nan 0.000 0.484 69 G N 3.306 112.159 108.800 0.089 0.000 2.179 69 G HA2 -0.149 3.824 3.960 0.022 0.000 0.220 69 G HA3 -0.149 3.824 3.960 0.022 0.000 0.220 69 G C 0.051 174.983 174.900 0.053 0.000 0.990 69 G CA -0.144 44.992 45.100 0.060 0.000 0.646 69 G HN 0.597 nan 8.290 nan 0.000 0.517 70 E N 0.063 120.301 120.200 0.064 0.000 2.314 70 E HA 0.486 4.849 4.350 0.022 0.000 0.262 70 E C 1.553 178.180 176.600 0.045 0.000 1.093 70 E CA -0.895 55.536 56.400 0.051 0.000 0.908 70 E CB 0.642 30.375 29.700 0.055 0.000 1.091 70 E HN -0.033 nan 8.360 nan 0.000 0.425 71 I N 0.631 121.222 120.570 0.034 0.000 2.286 71 I HA -0.212 3.971 4.170 0.022 0.000 0.248 71 I C 1.742 177.875 176.117 0.028 0.000 1.115 71 I CA 1.369 62.685 61.300 0.027 0.000 1.392 71 I CB -0.329 37.685 38.000 0.022 0.000 1.065 71 I HN 0.373 nan 8.210 nan 0.000 0.418 72 L N 0.074 121.317 121.223 0.033 0.000 2.700 72 L HA 0.092 4.445 4.340 0.022 0.000 0.234 72 L C 0.425 177.308 176.870 0.023 0.000 1.156 72 L CA -0.112 54.745 54.840 0.029 0.000 0.946 72 L CB -0.343 41.735 42.059 0.032 0.000 1.216 72 L HN 0.026 nan 8.230 nan 0.000 0.493 73 T N 3.040 117.616 114.554 0.037 0.000 2.867 73 T HA 0.146 4.509 4.350 0.022 0.000 0.297 73 T C -1.881 172.818 174.700 -0.001 0.000 0.989 73 T CA -0.624 61.499 62.100 0.038 0.000 1.159 73 T CB 0.586 69.526 68.868 0.121 0.000 0.928 73 T HN 0.106 nan 8.240 nan 0.000 0.538 74 P HA 0.400 nan 4.420 nan 0.000 0.278 74 P C -2.685 174.671 177.300 0.093 0.000 1.266 74 P CA -1.944 61.121 63.100 -0.058 0.000 0.807 74 P CB -0.249 31.326 31.700 -0.208 0.000 1.094 75 P HA 0.152 nan 4.420 nan 0.000 0.271 75 P C -0.275 177.114 177.300 0.147 0.000 1.218 75 P CA -0.195 62.939 63.100 0.056 0.000 0.780 75 P CB 0.548 32.266 31.700 0.031 0.000 0.901 76 L N 2.169 123.368 121.223 -0.040 0.000 2.380 76 L HA 0.500 4.853 4.340 0.022 0.000 0.273 76 L C -0.082 176.813 176.870 0.042 0.000 1.138 76 L CA -0.102 54.708 54.840 -0.050 0.000 0.832 76 L CB 0.394 42.182 42.059 -0.452 0.000 1.124 76 L HN 0.492 nan 8.230 nan 0.000 0.454 77 A N 4.324 127.221 122.820 0.127 0.000 2.330 77 A HA 0.369 4.702 4.320 0.022 0.000 0.329 77 A C -0.533 177.108 177.584 0.095 0.000 1.135 77 A CA -0.709 51.385 52.037 0.094 0.000 0.817 77 A CB 0.849 19.915 19.000 0.109 0.000 1.269 77 A HN 0.796 nan 8.150 nan 0.000 0.469 78 E N 0.258 120.502 120.200 0.072 0.000 2.653 78 E HA 0.183 4.546 4.350 0.022 0.000 0.264 78 E C 1.124 177.782 176.600 0.096 0.000 0.949 78 E CA 1.302 57.753 56.400 0.085 0.000 0.953 78 E CB -0.039 29.688 29.700 0.044 0.000 0.925 78 E HN 1.877 nan 8.360 nan 0.000 0.475 79 G N 3.675 112.538 108.800 0.105 0.000 2.199 79 G HA2 -0.236 3.737 3.960 0.022 0.000 0.254 79 G HA3 -0.236 3.737 3.960 0.022 0.000 0.254 79 G C -0.107 174.869 174.900 0.128 0.000 0.982 79 G CA 0.247 45.412 45.100 0.109 0.000 0.632 79 G HN 0.676 nan 8.290 nan 0.000 0.529 80 D N -0.187 120.300 120.400 0.145 0.000 2.344 80 D HA 0.533 5.186 4.640 0.022 0.000 0.244 80 D C 0.368 176.759 176.300 0.151 0.000 1.134 80 D CA -0.215 53.904 54.000 0.198 0.000 0.930 80 D CB 1.406 42.395 40.800 0.314 0.000 1.175 80 D HN 0.256 nan 8.370 nan 0.000 0.437 81 L N 1.436 122.761 121.223 0.170 0.000 2.309 81 L HA 0.421 4.775 4.340 0.022 0.000 0.282 81 L C -1.138 175.839 176.870 0.179 0.000 1.036 81 L CA -0.516 54.386 54.840 0.105 0.000 0.806 81 L CB 1.645 43.741 42.059 0.060 0.000 1.220 81 L HN 0.084 nan 8.230 nan 0.000 0.429 82 V N 6.410 126.383 119.914 0.099 0.000 2.540 82 V HA 0.499 4.633 4.120 0.022 0.000 0.302 82 V C -0.184 175.964 176.094 0.089 0.000 1.035 82 V CA -0.458 61.910 62.300 0.113 0.000 0.873 82 V CB 1.699 33.531 31.823 0.014 0.000 0.992 82 V HN 0.584 nan 8.190 nan 0.000 0.428 83 I N 5.924 126.571 120.570 0.128 0.000 2.382 83 I HA 0.509 4.692 4.170 0.022 0.000 0.285 83 I C -0.726 175.494 176.117 0.171 0.000 1.007 83 I CA -0.224 61.172 61.300 0.160 0.000 1.142 83 I CB 1.512 39.645 38.000 0.221 0.000 1.289 83 I HN 0.417 nan 8.210 nan 0.000 0.453 84 I N 5.376 126.040 120.570 0.157 0.000 2.382 84 I HA 0.416 4.599 4.170 0.022 0.000 0.286 84 I C 0.527 176.756 176.117 0.186 0.000 1.002 84 I CA -0.459 60.931 61.300 0.151 0.000 1.135 84 I CB 1.863 39.920 38.000 0.094 0.000 1.288 84 I HN 0.617 nan 8.210 nan 0.000 0.448 85 G N 3.462 112.402 108.800 0.234 0.000 2.329 85 G HA2 0.472 4.445 3.960 0.022 0.000 0.309 85 G HA3 0.472 4.445 3.960 0.022 0.000 0.309 85 G C -0.669 174.399 174.900 0.279 0.000 1.110 85 G CA -0.242 45.019 45.100 0.269 0.000 0.923 85 G HN 0.487 nan 8.290 nan 0.000 0.430 86 S N 1.485 117.354 115.700 0.282 0.000 2.689 86 S HA 0.521 5.004 4.470 0.022 0.000 0.274 86 S C 1.320 175.786 174.600 -0.223 0.000 1.176 86 S CA 0.167 58.420 58.200 0.088 0.000 1.014 86 S CB 0.989 64.206 63.200 0.029 0.000 1.071 86 S HN 0.858 nan 8.310 nan 0.000 0.478 87 G N 3.160 111.491 108.800 -0.781 0.000 2.545 87 G HA2 -0.232 3.741 3.960 0.022 0.000 0.217 87 G HA3 -0.232 3.741 3.960 0.022 0.000 0.217 87 G C 1.683 176.243 174.900 -0.567 0.000 1.218 87 G CA 1.531 45.843 45.100 -1.314 0.000 0.787 87 G HN 1.214 nan 8.290 nan 0.000 0.571 88 S N -0.233 115.257 115.700 -0.349 0.000 2.428 88 S HA 0.277 4.760 4.470 0.022 0.000 0.230 88 S C 2.051 176.564 174.600 -0.145 0.000 1.014 88 S CA 1.196 59.268 58.200 -0.213 0.000 0.957 88 S CB -0.396 62.714 63.200 -0.150 0.000 0.784 88 S HN 1.778 nan 8.310 nan 0.000 0.499 89 G N 1.127 109.852 108.800 -0.124 0.000 2.179 89 G HA2 -0.220 3.753 3.960 0.022 0.000 0.257 89 G HA3 -0.220 3.753 3.960 0.022 0.000 0.257 89 G C 0.359 175.230 174.900 -0.048 0.000 1.010 89 G CA 0.527 45.588 45.100 -0.066 0.000 0.736 89 G HN 0.552 nan 8.290 nan 0.000 0.513 90 E N -0.230 119.938 120.200 -0.052 0.000 2.630 90 E HA 0.103 4.466 4.350 0.022 0.000 0.218 90 E C 0.645 177.231 176.600 -0.024 0.000 0.977 90 E CA 0.107 56.485 56.400 -0.036 0.000 1.038 90 E CB 0.478 30.152 29.700 -0.044 0.000 1.051 90 E HN 0.377 nan 8.360 nan 0.000 0.487 91 T N 1.763 116.306 114.554 -0.019 0.000 2.853 91 T HA 0.050 4.413 4.350 0.022 0.000 0.298 91 T C 1.305 176.008 174.700 0.006 0.000 0.978 91 T CA 0.180 62.276 62.100 -0.007 0.000 1.152 91 T CB 1.258 70.127 68.868 0.003 0.000 0.914 91 T HN -0.115 nan 8.240 nan 0.000 0.539 92 K N 2.441 122.843 120.400 0.004 0.000 2.063 92 K HA -0.123 4.210 4.320 0.022 0.000 0.208 92 K C 2.564 179.181 176.600 0.028 0.000 1.048 92 K CA 1.738 58.031 56.287 0.010 0.000 0.928 92 K CB -0.324 32.173 32.500 -0.004 0.000 0.713 92 K HN 0.676 nan 8.250 nan 0.000 0.442 93 S N 0.340 116.051 115.700 0.019 0.000 2.382 93 S HA -0.136 4.347 4.470 0.022 0.000 0.228 93 S C 1.958 176.607 174.600 0.081 0.000 1.027 93 S CA 1.175 59.395 58.200 0.033 0.000 0.991 93 S CB -0.575 62.636 63.200 0.017 0.000 0.823 93 S HN 0.228 nan 8.310 nan 0.000 0.469 94 L N 0.558 121.816 121.223 0.058 0.000 2.156 94 L HA 0.108 4.461 4.340 0.022 0.000 0.208 94 L C 2.534 179.432 176.870 0.047 0.000 1.095 94 L CA 0.763 55.636 54.840 0.055 0.000 0.770 94 L CB -0.593 41.494 42.059 0.047 0.000 0.914 94 L HN 0.284 nan 8.230 nan 0.000 0.439 95 I N -0.370 120.227 120.570 0.045 0.000 2.163 95 I HA -0.369 3.814 4.170 0.022 0.000 0.243 95 I C 2.628 178.771 176.117 0.044 0.000 1.085 95 I CA 1.604 62.922 61.300 0.032 0.000 1.347 95 I CB -0.372 37.645 38.000 0.028 0.000 1.044 95 I HN 0.307 nan 8.210 nan 0.000 0.408 96 H N 0.560 119.618 119.070 -0.020 0.000 2.321 96 H HA -0.163 4.406 4.556 0.022 0.000 0.300 96 H C 2.270 177.578 175.328 -0.033 0.000 1.087 96 H CA 2.385 58.418 56.048 -0.025 0.000 1.319 96 H CB -0.090 29.660 29.762 -0.021 0.000 1.379 96 H HN 0.133 nan 8.280 nan 0.000 0.501 97 T N 0.209 114.792 114.554 0.049 0.000 2.708 97 T HA -0.157 4.206 4.350 0.022 0.000 0.266 97 T C 2.216 176.860 174.700 -0.093 0.000 1.037 97 T CA 1.340 63.424 62.100 -0.027 0.000 1.146 97 T CB -0.708 68.173 68.868 0.023 0.000 0.865 97 T HN 0.561 nan 8.240 nan 0.000 0.435 98 A N 1.455 124.241 122.820 -0.056 0.000 1.877 98 A HA 0.124 4.457 4.320 0.022 0.000 0.216 98 A C 2.639 180.162 177.584 -0.101 0.000 1.186 98 A CA 1.940 53.938 52.037 -0.063 0.000 0.620 98 A CB -1.150 17.830 19.000 -0.034 0.000 0.822 98 A HN 0.511 nan 8.150 nan 0.000 0.443 99 A N -0.479 122.270 122.820 -0.118 0.000 1.930 99 A HA -0.113 4.220 4.320 0.022 0.000 0.217 99 A C 2.075 179.547 177.584 -0.186 0.000 1.175 99 A CA 2.278 54.233 52.037 -0.137 0.000 0.627 99 A CB -0.374 18.552 19.000 -0.122 0.000 0.815 99 A HN 0.463 nan 8.150 nan 0.000 0.443 100 K N 0.226 120.465 120.400 -0.268 0.000 2.025 100 K HA 0.048 4.381 4.320 0.022 0.000 0.207 100 K C 2.040 178.529 176.600 -0.185 0.000 1.049 100 K CA 1.567 57.693 56.287 -0.268 0.000 0.933 100 K CB -0.595 31.676 32.500 -0.380 0.000 0.714 100 K HN 0.296 nan 8.250 nan 0.000 0.438 101 A N 1.329 124.044 122.820 -0.175 0.000 1.892 101 A HA -0.218 4.115 4.320 0.022 0.000 0.218 101 A C 1.947 179.454 177.584 -0.127 0.000 1.188 101 A CA 1.962 53.907 52.037 -0.153 0.000 0.631 101 A CB -0.565 18.351 19.000 -0.141 0.000 0.822 101 A HN 0.212 nan 8.150 nan 0.000 0.447 102 K N 0.503 120.823 120.400 -0.133 0.000 2.063 102 K HA -0.129 4.204 4.320 0.022 0.000 0.208 102 K C 2.407 178.879 176.600 -0.215 0.000 1.048 102 K CA 1.686 57.879 56.287 -0.156 0.000 0.928 102 K CB -0.923 31.493 32.500 -0.140 0.000 0.713 102 K HN 0.705 nan 8.250 nan 0.000 0.442 103 S N 0.795 116.394 115.700 -0.169 0.000 2.442 103 S HA -0.082 4.401 4.470 0.022 0.000 0.236 103 S C 1.868 176.437 174.600 -0.051 0.000 1.007 103 S CA 0.821 58.937 58.200 -0.140 0.000 0.965 103 S CB -0.366 62.776 63.200 -0.097 0.000 0.773 103 S HN 0.242 nan 8.310 nan 0.000 0.504 104 L N 0.047 121.251 121.223 -0.032 0.000 2.592 104 L HA 0.284 4.637 4.340 0.022 0.000 0.227 104 L C 0.061 177.040 176.870 0.180 0.000 1.127 104 L CA -0.033 54.850 54.840 0.070 0.000 0.884 104 L CB -0.623 41.427 42.059 -0.015 0.000 1.065 104 L HN 0.360 nan 8.230 nan 0.000 0.457 105 H N -1.548 117.501 119.070 -0.035 0.000 2.903 105 H HA -0.132 4.437 4.556 0.022 0.000 0.285 105 H C 0.902 176.221 175.328 -0.015 0.000 1.231 105 H CA 0.458 56.494 56.048 -0.020 0.000 1.135 105 H CB -1.785 27.973 29.762 -0.008 0.000 1.328 105 H HN 0.444 nan 8.280 nan 0.000 0.388 106 G N -0.249 108.562 108.800 0.019 0.000 2.537 106 G HA2 0.520 4.493 3.960 0.022 0.000 0.273 106 G HA3 0.520 4.493 3.960 0.022 0.000 0.273 106 G C 0.218 175.106 174.900 -0.019 0.000 1.189 106 G CA -0.668 44.435 45.100 0.005 0.000 0.881 106 G HN 0.308 nan 8.290 nan 0.000 0.535 107 I N 0.387 120.946 120.570 -0.019 0.000 2.365 107 I HA 0.247 4.430 4.170 0.022 0.000 0.291 107 I C -0.309 175.758 176.117 -0.083 0.000 1.004 107 I CA -0.554 60.702 61.300 -0.075 0.000 1.311 107 I CB 1.786 39.704 38.000 -0.137 0.000 1.401 107 I HN -0.042 nan 8.210 nan 0.000 0.491 108 V N 5.878 125.741 119.914 -0.086 0.000 2.448 108 V HA 0.625 4.758 4.120 0.022 0.000 0.295 108 V C 0.148 176.213 176.094 -0.049 0.000 1.025 108 V CA -0.548 61.720 62.300 -0.054 0.000 0.859 108 V CB 1.560 33.356 31.823 -0.045 0.000 0.988 108 V HN 0.829 nan 8.190 nan 0.000 0.431 109 A N 4.204 127.017 122.820 -0.012 0.000 2.287 109 A HA 0.899 5.232 4.320 0.022 0.000 0.317 109 A C 0.003 177.622 177.584 0.058 0.000 1.220 109 A CA -0.355 51.695 52.037 0.021 0.000 0.835 109 A CB 1.084 20.119 19.000 0.057 0.000 1.180 109 A HN 1.231 nan 8.150 nan 0.000 0.500 110 A N 2.614 125.462 122.820 0.045 0.000 2.318 110 A HA 0.688 5.022 4.320 0.022 0.000 0.324 110 A C -0.966 176.648 177.584 0.050 0.000 1.170 110 A CA -0.428 51.642 52.037 0.056 0.000 0.810 110 A CB 0.383 19.403 19.000 0.033 0.000 1.198 110 A HN 0.743 nan 8.150 nan 0.000 0.484 111 L N 2.354 123.622 121.223 0.075 0.000 2.277 111 L HA 0.696 5.049 4.340 0.022 0.000 0.284 111 L C 0.447 177.425 176.870 0.180 0.000 1.028 111 L CA 0.275 55.137 54.840 0.036 0.000 0.835 111 L CB 1.318 43.334 42.059 -0.072 0.000 1.215 111 L HN 0.761 nan 8.230 nan 0.000 0.425 112 T N 1.666 116.305 114.554 0.141 0.000 2.821 112 T HA 0.530 4.893 4.350 0.022 0.000 0.306 112 T C 0.942 175.669 174.700 0.044 0.000 1.313 112 T CA -0.430 61.730 62.100 0.100 0.000 1.012 112 T CB 0.912 69.785 68.868 0.007 0.000 1.298 112 T HN 0.368 nan 8.240 nan 0.000 0.502 113 I N 1.526 122.034 120.570 -0.104 0.000 2.716 113 I HA 0.151 4.334 4.170 0.022 0.000 0.259 113 I C 0.781 176.839 176.117 -0.098 0.000 1.172 113 I CA 0.483 61.704 61.300 -0.132 0.000 1.478 113 I CB 0.071 37.908 38.000 -0.272 0.000 1.104 113 I HN 0.380 nan 8.210 nan 0.000 0.439 114 N N 1.423 120.068 118.700 -0.093 0.000 2.564 114 N HA 0.197 4.950 4.740 0.022 0.000 0.248 114 N C -1.855 173.632 175.510 -0.038 0.000 0.986 114 N CA -2.379 50.631 53.050 -0.066 0.000 0.921 114 N CB 1.361 39.800 38.487 -0.080 0.000 1.136 114 N HN -0.148 nan 8.380 nan 0.000 0.509 115 P HA -0.059 nan 4.420 nan 0.000 0.223 115 P C 0.132 177.423 177.300 -0.016 0.000 1.151 115 P CA 1.020 64.114 63.100 -0.011 0.000 0.787 115 P CB 0.580 32.279 31.700 -0.002 0.000 0.788 116 E N 0.285 120.473 120.200 -0.020 0.000 2.479 116 E HA 0.042 4.405 4.350 0.022 0.000 0.193 116 E C 1.007 177.591 176.600 -0.026 0.000 1.049 116 E CA 0.098 56.486 56.400 -0.021 0.000 0.870 116 E CB -0.098 29.590 29.700 -0.020 0.000 0.944 116 E HN 0.336 nan 8.360 nan 0.000 0.492 117 S N -0.113 115.568 115.700 -0.032 0.000 2.587 117 S HA 0.069 4.552 4.470 0.022 0.000 0.260 117 S C 1.487 176.071 174.600 -0.027 0.000 1.353 117 S CA -0.188 57.991 58.200 -0.035 0.000 0.995 117 S CB 1.307 64.479 63.200 -0.047 0.000 0.912 117 S HN -0.056 nan 8.310 nan 0.000 0.568 118 S N 0.797 116.482 115.700 -0.026 0.000 2.374 118 S HA -0.110 4.373 4.470 0.022 0.000 0.227 118 S C 1.716 176.305 174.600 -0.019 0.000 1.037 118 S CA 1.677 59.865 58.200 -0.020 0.000 1.024 118 S CB -0.728 62.462 63.200 -0.017 0.000 0.861 118 S HN 0.653 nan 8.310 nan 0.000 0.456 119 I N 1.098 121.658 120.570 -0.017 0.000 2.286 119 I HA -0.079 4.104 4.170 0.022 0.000 0.245 119 I C 2.724 178.834 176.117 -0.012 0.000 1.104 119 I CA 1.034 62.327 61.300 -0.012 0.000 1.397 119 I CB -0.840 37.158 38.000 -0.003 0.000 1.072 119 I HN 0.370 nan 8.210 nan 0.000 0.417 120 G N 0.909 109.700 108.800 -0.014 0.000 2.442 120 G HA2 -0.338 3.635 3.960 0.022 0.000 0.219 120 G HA3 -0.338 3.635 3.960 0.022 0.000 0.219 120 G C 1.918 176.810 174.900 -0.014 0.000 1.141 120 G CA 1.320 46.413 45.100 -0.012 0.000 0.763 120 G HN 0.417 nan 8.290 nan 0.000 0.554 121 K N 0.018 120.408 120.400 -0.018 0.000 2.211 121 K HA 0.047 4.380 4.320 0.022 0.000 0.203 121 K C 2.226 178.811 176.600 -0.024 0.000 1.050 121 K CA 1.599 57.874 56.287 -0.019 0.000 0.945 121 K CB -0.426 32.062 32.500 -0.020 0.000 0.732 121 K HN 0.397 nan 8.250 nan 0.000 0.451 122 Q N -0.328 119.455 119.800 -0.028 0.000 2.432 122 Q HA 0.231 4.585 4.340 0.022 0.000 0.205 122 Q C 0.815 176.793 176.000 -0.037 0.000 0.945 122 Q CA 0.592 56.372 55.803 -0.038 0.000 0.924 122 Q CB -0.003 28.709 28.738 -0.044 0.000 1.016 122 Q HN 0.595 nan 8.270 nan 0.000 0.503 123 A N 1.290 124.095 122.820 -0.025 0.000 2.354 123 A HA 0.122 4.455 4.320 0.022 0.000 0.269 123 A C 0.544 178.115 177.584 -0.023 0.000 1.109 123 A CA -0.376 51.648 52.037 -0.022 0.000 0.800 123 A CB 0.466 19.461 19.000 -0.008 0.000 1.045 123 A HN 0.040 nan 8.150 nan 0.000 0.489 124 D N 0.078 120.459 120.400 -0.033 0.000 2.234 124 D HA 0.031 4.685 4.640 0.022 0.000 0.205 124 D C -0.113 176.187 176.300 0.000 0.000 0.962 124 D CA 1.166 55.152 54.000 -0.024 0.000 0.855 124 D CB 0.214 40.984 40.800 -0.050 0.000 0.951 124 D HN 0.331 nan 8.370 nan 0.000 0.500 125 L N 0.776 121.997 121.223 -0.003 0.000 2.464 125 L HA 0.416 4.769 4.340 0.022 0.000 0.266 125 L C -1.602 175.283 176.870 0.025 0.000 0.965 125 L CA -0.534 54.324 54.840 0.030 0.000 0.833 125 L CB 2.288 44.379 42.059 0.053 0.000 1.296 125 L HN -0.233 nan 8.230 nan 0.000 0.405 126 I N 5.951 126.535 120.570 0.024 0.000 2.433 126 I HA 0.433 4.616 4.170 0.022 0.000 0.292 126 I C -0.676 175.440 176.117 -0.002 0.000 1.001 126 I CA -0.528 60.779 61.300 0.011 0.000 1.119 126 I CB 1.976 39.979 38.000 0.005 0.000 1.289 126 I HN 0.505 nan 8.210 nan 0.000 0.438 127 I N 6.258 126.810 120.570 -0.030 0.000 2.388 127 I HA 0.324 4.507 4.170 0.022 0.000 0.281 127 I C 0.293 176.355 176.117 -0.091 0.000 1.046 127 I CA -0.462 60.775 61.300 -0.106 0.000 1.187 127 I CB 0.840 38.693 38.000 -0.244 0.000 1.351 127 I HN 0.492 nan 8.210 nan 0.000 0.472 128 R N 6.621 127.105 120.500 -0.027 0.000 2.316 128 R HA 0.357 4.710 4.340 0.022 0.000 0.314 128 R C -0.420 175.976 176.300 0.160 0.000 1.069 128 R CA -0.196 55.947 56.100 0.071 0.000 0.959 128 R CB 0.554 30.919 30.300 0.110 0.000 0.987 128 R HN 0.451 nan 8.270 nan 0.000 0.446 129 M N 5.724 125.396 119.600 0.120 0.000 2.528 129 M HA 0.439 4.932 4.480 0.022 0.000 0.318 129 M C -2.116 174.090 176.300 -0.155 0.000 1.195 129 M CA -2.829 52.512 55.300 0.069 0.000 1.000 129 M CB 1.206 33.884 32.600 0.129 0.000 1.615 129 M HN 0.453 nan 8.290 nan 0.000 0.469 130 P HA 0.380 nan 4.420 nan 0.000 0.276 130 P C 0.360 177.226 177.300 -0.724 0.000 1.252 130 P CA 0.141 62.741 63.100 -0.834 0.000 0.802 130 P CB 1.017 32.357 31.700 -0.600 0.000 1.035 131 G N -0.576 107.585 108.800 -1.065 0.000 2.200 131 G HA2 -0.124 3.849 3.960 0.022 0.000 0.145 131 G HA3 -0.124 3.849 3.960 0.022 0.000 0.145 131 G C 0.115 174.557 174.900 -0.763 0.000 1.021 131 G CA 0.125 44.244 45.100 -1.636 0.000 0.720 131 G HN 0.800 nan 8.290 nan 0.000 0.494 132 S N 0.183 115.600 115.700 -0.472 0.000 2.579 132 S HA 0.508 4.991 4.470 0.022 0.000 0.275 132 S C -0.659 173.838 174.600 -0.172 0.000 1.345 132 S CA -0.235 57.815 58.200 -0.250 0.000 1.031 132 S CB 1.906 65.017 63.200 -0.148 0.000 0.892 132 S HN -0.042 nan 8.310 nan 0.000 0.529 133 P HA -0.109 nan 4.420 nan 0.000 0.218 133 P C 1.719 179.001 177.300 -0.030 0.000 1.146 133 P CA 2.478 65.545 63.100 -0.055 0.000 0.820 133 P CB -0.305 31.367 31.700 -0.046 0.000 0.778 134 K N 0.186 120.565 120.400 -0.035 0.000 1.984 134 K HA -0.169 4.164 4.320 0.022 0.000 0.209 134 K C 1.794 178.397 176.600 0.005 0.000 1.046 134 K CA 2.019 58.301 56.287 -0.009 0.000 0.934 134 K CB -1.893 30.605 32.500 -0.003 0.000 0.717 134 K HN 0.139 nan 8.250 nan 0.000 0.438 135 D N 0.392 120.784 120.400 -0.013 0.000 2.228 135 D HA -0.159 4.494 4.640 0.022 0.000 0.203 135 D C 2.083 178.429 176.300 0.077 0.000 0.988 135 D CA 1.298 55.310 54.000 0.021 0.000 0.864 135 D CB 0.014 40.785 40.800 -0.049 0.000 0.928 135 D HN 0.688 nan 8.370 nan 0.000 0.469 136 Q N 0.173 120.012 119.800 0.064 0.000 1.984 136 Q HA -0.069 4.284 4.340 0.022 0.000 0.196 136 Q C 2.398 178.434 176.000 0.059 0.000 0.975 136 Q CA 1.516 57.381 55.803 0.103 0.000 0.827 136 Q CB -0.064 28.730 28.738 0.093 0.000 0.894 136 Q HN 0.270 nan 8.270 nan 0.000 0.438 137 S N 0.610 116.331 115.700 0.035 0.000 2.423 137 S HA -0.053 4.430 4.470 0.022 0.000 0.231 137 S C 1.326 175.941 174.600 0.026 0.000 1.014 137 S CA 0.925 59.140 58.200 0.025 0.000 0.965 137 S CB -0.132 63.077 63.200 0.015 0.000 0.785 137 S HN 0.244 nan 8.310 nan 0.000 0.495 138 N N 1.201 119.919 118.700 0.031 0.000 2.314 138 N HA 0.219 4.972 4.740 0.022 0.000 0.200 138 N C 1.172 176.703 175.510 0.036 0.000 1.135 138 N CA 0.758 53.827 53.050 0.031 0.000 0.835 138 N CB 0.648 39.154 38.487 0.031 0.000 0.989 138 N HN 0.712 nan 8.380 nan 0.000 0.478 139 G N -0.398 108.425 108.800 0.040 0.000 2.213 139 G HA2 -0.278 3.695 3.960 0.022 0.000 0.226 139 G HA3 -0.278 3.695 3.960 0.022 0.000 0.226 139 G C 1.113 176.039 174.900 0.044 0.000 0.992 139 G CA 0.478 45.599 45.100 0.035 0.000 0.632 139 G HN 0.380 nan 8.290 nan 0.000 0.511 140 S N -0.911 114.829 115.700 0.068 0.000 2.339 140 S HA 0.255 4.738 4.470 0.022 0.000 0.213 140 S C 0.836 175.494 174.600 0.096 0.000 1.033 140 S CA 0.824 59.073 58.200 0.083 0.000 0.950 140 S CB -0.054 63.208 63.200 0.103 0.000 0.893 140 S HN 0.617 nan 8.310 nan 0.000 0.492 141 Y N 3.226 123.508 120.300 -0.030 0.000 2.336 141 Y HA 0.524 5.083 4.550 0.015 0.000 0.335 141 Y C -0.119 175.766 175.900 -0.026 0.000 1.046 141 Y CA -0.241 57.833 58.100 -0.044 0.000 1.198 141 Y CB 0.475 38.887 38.460 -0.081 0.000 1.182 141 Y HN -0.035 nan 8.280 nan 0.000 0.502 142 K N 4.378 124.465 120.400 -0.522 0.000 2.513 142 K HA 0.380 4.713 4.320 0.022 0.000 0.251 142 K C -1.721 174.554 176.600 -0.540 0.000 0.939 142 K CA -0.577 55.469 56.287 -0.401 0.000 0.793 142 K CB 1.948 34.342 32.500 -0.177 0.000 1.241 142 K HN 0.687 nan 8.250 nan 0.000 0.431 143 T N 3.721 118.039 114.554 -0.394 0.000 2.861 143 T HA 0.381 4.744 4.350 0.022 0.000 0.287 143 T C 0.833 175.475 174.700 -0.098 0.000 1.003 143 T CA -0.851 61.106 62.100 -0.237 0.000 0.977 143 T CB 0.729 69.484 68.868 -0.189 0.000 0.996 143 T HN 0.624 nan 8.240 nan 0.000 0.448 144 I N 1.364 121.900 120.570 -0.057 0.000 3.883 144 I HA 0.386 4.569 4.170 0.022 0.000 0.326 144 I C 0.501 176.603 176.117 -0.024 0.000 1.283 144 I CA -0.400 60.889 61.300 -0.019 0.000 1.161 144 I CB 0.027 38.041 38.000 0.024 0.000 1.012 144 I HN 0.438 nan 8.210 nan 0.000 0.421 145 Q N 2.692 122.476 119.800 -0.027 0.000 2.205 145 Q HA 0.470 4.823 4.340 0.022 0.000 0.249 145 Q C -2.246 173.747 176.000 -0.011 0.000 0.948 145 Q CA -2.111 53.677 55.803 -0.026 0.000 0.895 145 Q CB 0.684 29.415 28.738 -0.013 0.000 1.249 145 Q HN 0.111 nan 8.270 nan 0.000 0.458 146 P HA -0.016 nan 4.420 nan 0.000 0.272 146 P C 0.117 177.426 177.300 0.015 0.000 1.240 146 P CA 0.065 63.162 63.100 -0.005 0.000 0.791 146 P CB 0.565 32.257 31.700 -0.013 0.000 0.978 147 M N -0.306 119.303 119.600 0.016 0.000 7.319 147 M HA -0.259 4.234 4.480 0.022 0.000 0.095 147 M C 1.165 177.487 176.300 0.037 0.000 0.480 147 M CA 2.000 57.310 55.300 0.018 0.000 1.311 147 M CB -2.148 30.461 32.600 0.015 0.000 0.421 147 M HN 0.603 nan 8.290 nan 0.000 0.241 148 G N -0.209 108.618 108.800 0.045 0.000 3.678 148 G HA2 0.391 4.364 3.960 0.022 0.000 0.287 148 G HA3 0.391 4.364 3.960 0.022 0.000 0.287 148 G C 0.720 175.707 174.900 0.145 0.000 1.280 148 G CA 0.470 45.627 45.100 0.094 0.000 1.118 148 G HN 0.582 nan 8.290 nan 0.000 0.563 149 S N 0.491 116.247 115.700 0.093 0.000 2.356 149 S HA -0.157 4.326 4.470 0.022 0.000 0.223 149 S C 2.185 176.832 174.600 0.079 0.000 1.032 149 S CA 0.997 59.239 58.200 0.071 0.000 1.005 149 S CB -0.172 63.048 63.200 0.034 0.000 0.867 149 S HN 0.392 nan 8.310 nan 0.000 0.449 150 L N 1.080 122.361 121.223 0.097 0.000 2.046 150 L HA 0.009 4.362 4.340 0.022 0.000 0.208 150 L C 1.927 178.867 176.870 0.117 0.000 1.077 150 L CA 1.631 56.526 54.840 0.092 0.000 0.747 150 L CB -0.858 41.263 42.059 0.103 0.000 0.896 150 L HN 0.302 nan 8.230 nan 0.000 0.432 151 F N 0.724 120.688 119.950 0.024 0.000 2.126 151 F HA -0.226 4.312 4.527 0.019 0.000 0.299 151 F C 2.247 178.022 175.800 -0.041 0.000 1.096 151 F CA 2.100 60.089 58.000 -0.018 0.000 1.255 151 F CB -0.202 38.779 39.000 -0.031 0.000 0.997 151 F HN 0.249 nan 8.300 nan 0.000 0.479 152 E N -0.302 119.909 120.200 0.018 0.000 2.106 152 E HA -0.233 4.130 4.350 0.022 0.000 0.192 152 E C 2.171 178.693 176.600 -0.130 0.000 0.984 152 E CA 1.404 57.763 56.400 -0.067 0.000 0.806 152 E CB -0.228 29.512 29.700 0.067 0.000 0.750 152 E HN 0.585 nan 8.360 nan 0.000 0.458 153 Q N -0.093 119.658 119.800 -0.081 0.000 2.079 153 Q HA -0.114 4.239 4.340 0.022 0.000 0.200 153 Q C 2.188 178.108 176.000 -0.132 0.000 0.974 153 Q CA 1.745 57.503 55.803 -0.076 0.000 0.840 153 Q CB -0.015 28.701 28.738 -0.038 0.000 0.898 153 Q HN 0.210 nan 8.270 nan 0.000 0.430 154 T N 1.379 115.824 114.554 -0.183 0.000 2.746 154 T HA -0.113 4.251 4.350 0.022 0.000 0.267 154 T C 1.832 176.341 174.700 -0.318 0.000 1.039 154 T CA 0.776 62.749 62.100 -0.212 0.000 1.142 154 T CB -0.219 68.516 68.868 -0.222 0.000 0.866 154 T HN 0.166 nan 8.240 nan 0.000 0.444 155 L N 0.292 121.201 121.223 -0.524 0.000 1.990 155 L HA -0.137 4.216 4.340 0.022 0.000 0.213 155 L C 2.471 179.008 176.870 -0.554 0.000 1.072 155 L CA 1.148 55.569 54.840 -0.698 0.000 0.755 155 L CB -0.519 41.124 42.059 -0.692 0.000 0.889 155 L HN 0.246 nan 8.230 nan 0.000 0.432 156 L N -0.592 120.482 121.223 -0.249 0.000 1.989 156 L HA -0.239 4.114 4.340 0.022 0.000 0.211 156 L C 2.301 179.122 176.870 -0.082 0.000 1.071 156 L CA 1.798 56.597 54.840 -0.068 0.000 0.749 156 L CB -0.511 41.537 42.059 -0.019 0.000 0.890 156 L HN 0.057 nan 8.230 nan 0.000 0.431 157 L N -1.367 119.797 121.223 -0.100 0.000 2.056 157 L HA -0.180 4.173 4.340 0.022 0.000 0.207 157 L C 2.307 179.123 176.870 -0.090 0.000 1.078 157 L CA 1.757 56.553 54.840 -0.073 0.000 0.749 157 L CB -1.086 40.934 42.059 -0.066 0.000 0.901 157 L HN 0.362 nan 8.230 nan 0.000 0.433 158 F N -0.992 118.804 119.950 -0.256 0.000 2.102 158 F HA -0.283 4.255 4.527 0.018 0.000 0.298 158 F C 2.332 177.971 175.800 -0.268 0.000 1.105 158 F CA 1.532 59.368 58.000 -0.272 0.000 1.239 158 F CB -0.479 38.303 39.000 -0.364 0.000 0.991 158 F HN 0.093 nan 8.300 nan 0.000 0.474 159 Y N 0.147 120.221 120.300 -0.377 0.000 2.181 159 Y HA -0.268 4.297 4.550 0.025 0.000 0.288 159 Y C 2.336 177.973 175.900 -0.439 0.000 1.146 159 Y CA 0.705 58.341 58.100 -0.773 0.000 1.164 159 Y CB -0.429 37.497 38.460 -0.890 0.000 0.982 159 Y HN 0.025 nan 8.280 nan 0.000 0.515 160 D N -0.108 120.251 120.400 -0.069 0.000 2.219 160 D HA -0.119 4.534 4.640 0.022 0.000 0.205 160 D C 2.079 178.342 176.300 -0.063 0.000 0.970 160 D CA 1.069 55.063 54.000 -0.009 0.000 0.851 160 D CB -0.224 40.586 40.800 0.016 0.000 0.943 160 D HN 0.372 nan 8.370 nan 0.000 0.488 161 A N 0.429 123.146 122.820 -0.171 0.000 1.897 161 A HA -0.081 4.252 4.320 0.022 0.000 0.215 161 A C 2.476 179.934 177.584 -0.212 0.000 1.181 161 A CA 0.771 52.695 52.037 -0.188 0.000 0.620 161 A CB -0.624 18.230 19.000 -0.243 0.000 0.821 161 A HN 0.120 nan 8.150 nan 0.000 0.443 162 V N 0.893 120.598 119.914 -0.348 0.000 2.392 162 V HA -0.279 3.854 4.120 0.022 0.000 0.249 162 V C 2.429 178.523 176.094 -0.000 0.000 1.059 162 V CA 1.750 63.920 62.300 -0.216 0.000 1.051 162 V CB -0.765 30.901 31.823 -0.260 0.000 0.658 162 V HN 0.503 nan 8.190 nan 0.000 0.455 163 I N -0.308 120.307 120.570 0.074 0.000 2.163 163 I HA -0.251 3.932 4.170 0.022 0.000 0.243 163 I C 2.390 178.547 176.117 0.066 0.000 1.085 163 I CA 1.825 63.194 61.300 0.115 0.000 1.347 163 I CB -1.140 36.944 38.000 0.139 0.000 1.044 163 I HN 0.291 nan 8.210 nan 0.000 0.408 164 L N 0.190 121.429 121.223 0.027 0.000 2.079 164 L HA -0.244 4.109 4.340 0.022 0.000 0.210 164 L C 2.560 179.441 176.870 0.019 0.000 1.081 164 L CA 1.340 56.192 54.840 0.020 0.000 0.752 164 L CB -0.609 41.450 42.059 -0.001 0.000 0.896 164 L HN 0.196 nan 8.230 nan 0.000 0.433 165 K N 0.736 121.137 120.400 0.002 0.000 2.062 165 K HA -0.107 4.226 4.320 0.022 0.000 0.205 165 K C 1.982 178.603 176.600 0.034 0.000 1.051 165 K CA 1.273 57.563 56.287 0.006 0.000 0.941 165 K CB -0.282 32.207 32.500 -0.019 0.000 0.719 165 K HN 0.131 nan 8.250 nan 0.000 0.440 166 L N 0.031 121.285 121.223 0.052 0.000 2.012 166 L HA -0.205 4.148 4.340 0.022 0.000 0.210 166 L C 2.558 179.494 176.870 0.110 0.000 1.073 166 L CA 1.720 56.622 54.840 0.103 0.000 0.748 166 L CB -0.420 41.720 42.059 0.134 0.000 0.891 166 L HN 0.259 nan 8.230 nan 0.000 0.431 167 M N -0.854 118.799 119.600 0.088 0.000 2.159 167 M HA -0.232 4.261 4.480 0.022 0.000 0.263 167 M C 2.235 178.563 176.300 0.047 0.000 1.063 167 M CA 1.605 56.945 55.300 0.067 0.000 1.110 167 M CB -0.394 32.240 32.600 0.057 0.000 1.374 167 M HN 0.243 nan 8.290 nan 0.000 0.411 168 E N 0.638 120.862 120.200 0.040 0.000 2.017 168 E HA -0.226 4.137 4.350 0.022 0.000 0.193 168 E C 1.937 178.556 176.600 0.032 0.000 0.997 168 E CA 1.184 57.602 56.400 0.030 0.000 0.804 168 E CB 0.113 29.828 29.700 0.024 0.000 0.757 168 E HN 0.209 nan 8.360 nan 0.000 0.448 169 K N 0.826 121.250 120.400 0.040 0.000 2.211 169 K HA -0.096 4.237 4.320 0.022 0.000 0.204 169 K C 1.096 177.721 176.600 0.042 0.000 1.047 169 K CA 1.014 57.326 56.287 0.042 0.000 0.935 169 K CB -0.045 32.487 32.500 0.053 0.000 0.728 169 K HN 0.126 nan 8.250 nan 0.000 0.452 170 K N -1.929 118.499 120.400 0.046 0.000 2.651 170 K HA 0.306 4.639 4.320 0.022 0.000 0.283 170 K C 1.104 177.714 176.600 0.016 0.000 1.018 170 K CA -0.073 56.231 56.287 0.028 0.000 1.127 170 K CB 0.540 33.053 32.500 0.022 0.000 1.501 170 K HN -0.003 nan 8.250 nan 0.000 0.608 171 G N 0.430 109.232 108.800 0.004 0.000 3.735 171 G HA2 0.237 4.210 3.960 0.022 0.000 0.283 171 G HA3 0.237 4.210 3.960 0.022 0.000 0.283 171 G C 0.099 175.002 174.900 0.005 0.000 1.007 171 G CA -0.186 44.916 45.100 0.004 0.000 0.821 171 G HN 0.095 nan 8.290 nan 0.000 0.505 177 M N 1.733 121.346 119.600 0.023 0.000 2.633 177 M HA 0.688 5.181 4.480 0.022 0.000 0.226 177 M C 1.415 177.782 176.300 0.111 0.000 1.137 177 M CA 0.627 55.955 55.300 0.046 0.000 1.020 177 M CB -2.028 30.601 32.600 0.049 0.000 1.675 177 M HN 1.357 nan 8.290 nan 0.000 0.500 178 F N 2.221 122.228 119.950 0.095 0.000 2.626 178 F HA 0.373 4.913 4.527 0.022 0.000 0.368 178 F C 1.305 177.166 175.800 0.103 0.000 1.227 178 F CA 0.477 58.576 58.000 0.166 0.000 1.302 178 F CB -1.934 37.150 39.000 0.141 0.000 1.733 178 F HN 0.668 nan 8.300 nan 0.000 0.672 179 T N -4.451 110.160 114.554 0.094 0.000 3.163 179 T HA 0.109 4.472 4.350 0.022 0.000 0.252 179 T C 0.683 175.337 174.700 -0.076 0.000 1.056 179 T CA 0.859 62.943 62.100 -0.026 0.000 0.947 179 T CB -1.025 67.770 68.868 -0.121 0.000 1.016 179 T HN 0.685 nan 8.240 nan 0.000 0.554 180 H N -0.019 119.108 119.070 0.094 0.000 2.517 180 H HA 0.325 4.895 4.556 0.022 0.000 0.282 180 H C -0.069 175.317 175.328 0.097 0.000 1.023 180 H CA -0.347 55.748 56.048 0.077 0.000 1.169 180 H CB -0.117 29.684 29.762 0.065 0.000 1.454 180 H HN 0.446 nan 8.280 nan 0.000 0.556 181 H N 0.461 119.535 119.070 0.007 0.000 2.652 181 H HA 0.378 4.947 4.556 0.021 0.000 0.349 181 H C 0.354 175.696 175.328 0.024 0.000 1.099 181 H CA 0.056 56.080 56.048 -0.040 0.000 1.417 181 H CB 0.634 30.290 29.762 -0.178 0.000 1.457 181 H HN 0.398 nan 8.280 nan 0.000 0.568 182 A N 2.270 125.172 122.820 0.136 0.000 2.555 182 A HA -0.016 4.317 4.320 0.022 0.000 0.233 182 A C 0.772 178.402 177.584 0.077 0.000 1.060 182 A CA 0.188 52.278 52.037 0.088 0.000 0.759 182 A CB -0.028 19.016 19.000 0.073 0.000 0.995 182 A HN 0.985 nan 8.150 nan 0.000 0.506 183 N N 0.645 119.372 118.700 0.045 0.000 2.143 183 N HA 0.163 4.916 4.740 0.022 0.000 0.222 183 N C -0.444 175.078 175.510 0.021 0.000 1.264 183 N CA -0.048 53.019 53.050 0.028 0.000 0.897 183 N CB -0.082 38.413 38.487 0.013 0.000 1.092 183 N HN 0.463 nan 8.380 nan 0.000 0.516 184 L N 0.884 122.121 121.223 0.023 0.000 2.334 184 L HA 0.357 4.710 4.340 0.022 0.000 0.275 184 L C 0.705 177.586 176.870 0.020 0.000 1.036 184 L CA -0.587 54.263 54.840 0.018 0.000 0.807 184 L CB 1.172 43.241 42.059 0.015 0.000 1.231 184 L HN 0.289 nan 8.230 nan 0.000 0.438 185 E N 0.000 120.210 120.200 0.016 0.000 2.725 185 E HA 0.000 4.363 4.350 0.022 0.000 0.291 185 E CA 0.000 56.410 56.400 0.017 0.000 0.976 185 E CB 0.000 29.711 29.700 0.018 0.000 0.812 185 E HN 0.000 nan 8.360 nan 0.000 0.440