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 3gk3_1_B DATA FIRST_RESID 3 DATA SEQUENCE AKRVAFVTGG MGGLGAAISR RLHDAGMAVA VSHSXXXDHV STWLMHERDA DATA SEQUENCE GRDFKAYAVD VADFESCERC AEKVLADFGK VDVLINNAGI TRDATFMKMT DATA SEQUENCE KGDWDAVMRT DLDAMFNVTK QFIAGMVERR FGRIVNIGSV NGSRGAFGQA DATA SEQUENCE NYASAKAGIH GFTKTLALET AKRGITVNTV SPGYLATAMV EAVPQDVLEA DATA SEQUENCE KILPQIPVGR LGRPDEVAAL IAFLCSDDAG FVTGADLAIN GGMHMS 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.575 177.584 -0.016 0.000 1.274 3 A CA 0.000 52.028 52.037 -0.014 0.000 0.836 3 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 4 K N 1.656 122.054 120.400 -0.003 0.000 2.366 4 K HA -0.022 4.311 4.320 0.022 0.000 0.272 4 K C 0.671 177.284 176.600 0.022 0.000 1.151 4 K CA 0.144 56.433 56.287 0.004 0.000 1.173 4 K CB 0.031 32.541 32.500 0.017 0.000 0.853 4 K HN 0.692 nan 8.250 nan 0.000 0.473 5 R N 2.356 122.853 120.500 -0.004 0.000 2.538 5 R HA -0.076 4.277 4.340 0.022 0.000 0.273 5 R C -0.792 175.537 176.300 0.047 0.000 0.967 5 R CA 0.188 56.294 56.100 0.010 0.000 1.101 5 R CB 0.410 30.705 30.300 -0.008 0.000 0.908 5 R HN 0.302 nan 8.270 nan 0.000 0.411 6 V N 3.967 123.909 119.914 0.048 0.000 2.495 6 V HA 0.632 4.765 4.120 0.022 0.000 0.298 6 V C -0.203 175.862 176.094 -0.048 0.000 1.031 6 V CA -0.538 61.768 62.300 0.011 0.000 0.871 6 V CB 1.545 33.377 31.823 0.015 0.000 0.988 6 V HN 0.947 nan 8.190 nan 0.000 0.432 7 A N 4.563 127.337 122.820 -0.076 0.000 2.355 7 A HA 0.892 5.225 4.320 0.022 0.000 0.324 7 A C -1.325 176.194 177.584 -0.108 0.000 1.117 7 A CA -0.444 51.552 52.037 -0.067 0.000 0.785 7 A CB 1.308 20.306 19.000 -0.004 0.000 1.254 7 A HN 0.722 nan 8.150 nan 0.000 0.453 8 F N 2.282 122.038 119.950 -0.322 0.000 2.482 8 F HA 0.626 5.156 4.527 0.004 0.000 0.331 8 F C -0.890 174.778 175.800 -0.220 0.000 1.115 8 F CA -0.997 56.792 58.000 -0.351 0.000 0.955 8 F CB 2.057 40.693 39.000 -0.607 0.000 1.136 8 F HN 0.267 nan 8.300 nan 0.000 0.452 9 V N 5.223 124.719 119.914 -0.696 0.000 2.357 9 V HA 0.252 4.385 4.120 0.022 0.000 0.281 9 V C -0.077 175.585 176.094 -0.721 0.000 1.015 9 V CA -0.670 61.305 62.300 -0.542 0.000 0.827 9 V CB 1.255 32.905 31.823 -0.289 0.000 1.018 9 V HN 0.905 nan 8.190 nan 0.000 0.432 10 T N 0.902 115.058 114.554 -0.663 0.000 2.898 10 T HA 0.458 4.821 4.350 0.022 0.000 0.301 10 T C 1.271 175.779 174.700 -0.322 0.000 1.049 10 T CA 0.529 62.324 62.100 -0.509 0.000 1.095 10 T CB 1.264 69.960 68.868 -0.286 0.000 0.976 10 T HN 1.871 nan 8.240 nan 0.000 0.539 11 G N 1.321 109.966 108.800 -0.257 0.000 2.258 11 G HA2 -0.198 3.775 3.960 0.022 0.000 0.274 11 G HA3 -0.198 3.775 3.960 0.022 0.000 0.274 11 G C 1.008 175.738 174.900 -0.284 0.000 1.021 11 G CA 0.318 45.289 45.100 -0.214 0.000 0.798 11 G HN 1.521 nan 8.290 nan 0.000 0.507 12 G N -0.422 108.159 108.800 -0.365 0.000 2.586 12 G HA2 0.115 4.088 3.960 0.022 0.000 0.215 12 G HA3 0.115 4.088 3.960 0.022 0.000 0.215 12 G C 1.392 175.893 174.900 -0.664 0.000 1.128 12 G CA 1.066 45.903 45.100 -0.439 0.000 0.774 12 G HN 0.645 nan 8.290 nan 0.000 0.543 13 M N 0.675 119.802 119.600 -0.789 0.000 2.356 13 M HA 0.262 4.755 4.480 0.022 0.000 0.262 13 M C 1.286 177.251 176.300 -0.559 0.000 1.097 13 M CA -0.187 54.360 55.300 -1.255 0.000 0.991 13 M CB 1.072 32.744 32.600 -1.547 0.000 1.450 13 M HN 0.063 nan 8.290 nan 0.000 0.495 14 G N 0.093 108.704 108.800 -0.315 0.000 2.557 14 G HA2 0.466 4.439 3.960 0.022 0.000 0.292 14 G HA3 0.466 4.439 3.960 0.022 0.000 0.292 14 G C 0.853 175.715 174.900 -0.064 0.000 1.237 14 G CA -0.097 44.915 45.100 -0.147 0.000 0.978 14 G HN 0.282 nan 8.290 nan 0.000 0.498 15 G N -0.333 108.456 108.800 -0.019 0.000 2.586 15 G HA2 -0.242 3.731 3.960 0.022 0.000 0.218 15 G HA3 -0.242 3.731 3.960 0.022 0.000 0.218 15 G C 1.668 176.576 174.900 0.013 0.000 1.216 15 G CA 1.490 46.597 45.100 0.013 0.000 0.786 15 G HN 0.558 nan 8.290 nan 0.000 0.583 16 L N 1.341 122.563 121.223 -0.002 0.000 2.095 16 L HA 0.280 4.633 4.340 0.022 0.000 0.204 16 L C 2.876 179.734 176.870 -0.020 0.000 1.080 16 L CA 2.272 57.113 54.840 0.002 0.000 0.759 16 L CB -1.092 40.971 42.059 0.007 0.000 0.914 16 L HN 0.196 nan 8.230 nan 0.000 0.439 17 G N -0.577 108.185 108.800 -0.063 0.000 2.505 17 G HA2 -0.341 3.632 3.960 0.022 0.000 0.220 17 G HA3 -0.341 3.632 3.960 0.022 0.000 0.220 17 G C 1.572 176.406 174.900 -0.110 0.000 1.145 17 G CA 1.012 46.041 45.100 -0.117 0.000 0.761 17 G HN 0.649 nan 8.290 nan 0.000 0.571 18 A N 1.011 123.795 122.820 -0.060 0.000 1.898 18 A HA 0.359 4.692 4.320 0.022 0.000 0.216 18 A C 2.833 180.477 177.584 0.099 0.000 1.181 18 A CA 2.101 54.183 52.037 0.074 0.000 0.620 18 A CB -0.776 18.389 19.000 0.276 0.000 0.819 18 A HN 0.831 nan 8.150 nan 0.000 0.442 19 A N -0.044 122.820 122.820 0.073 0.000 1.933 19 A HA -0.090 4.243 4.320 0.022 0.000 0.218 19 A C 2.096 179.728 177.584 0.079 0.000 1.175 19 A CA 1.559 53.644 52.037 0.079 0.000 0.628 19 A CB -0.606 18.430 19.000 0.061 0.000 0.814 19 A HN 0.500 nan 8.150 nan 0.000 0.444 20 I N -0.108 120.490 120.570 0.046 0.000 2.202 20 I HA -0.231 3.952 4.170 0.022 0.000 0.242 20 I C 2.713 178.880 176.117 0.083 0.000 1.091 20 I CA 1.518 62.846 61.300 0.046 0.000 1.368 20 I CB -0.317 37.683 38.000 0.001 0.000 1.058 20 I HN 0.241 nan 8.210 nan 0.000 0.410 21 S N 0.653 116.387 115.700 0.058 0.000 2.359 21 S HA -0.192 4.291 4.470 0.022 0.000 0.224 21 S C 2.021 176.848 174.600 0.377 0.000 1.035 21 S CA 1.273 59.551 58.200 0.129 0.000 1.018 21 S CB -0.415 62.688 63.200 -0.161 0.000 0.876 21 S HN 0.366 nan 8.310 nan 0.000 0.448 22 R N 0.959 121.657 120.500 0.330 0.000 2.080 22 R HA 0.010 4.363 4.340 0.022 0.000 0.236 22 R C 2.615 179.089 176.300 0.291 0.000 1.137 22 R CA 1.098 57.427 56.100 0.381 0.000 0.943 22 R CB -0.280 30.161 30.300 0.235 0.000 0.846 22 R HN 0.206 nan 8.270 nan 0.000 0.431 23 R N 0.877 121.497 120.500 0.201 0.000 2.091 23 R HA -0.103 4.250 4.340 0.022 0.000 0.238 23 R C 2.309 178.710 176.300 0.168 0.000 1.136 23 R CA 1.310 57.505 56.100 0.159 0.000 0.959 23 R CB -0.588 29.784 30.300 0.120 0.000 0.856 23 R HN 0.321 nan 8.270 nan 0.000 0.437 24 L N -1.145 120.192 121.223 0.189 0.000 2.156 24 L HA -0.134 4.219 4.340 0.022 0.000 0.208 24 L C 2.467 179.447 176.870 0.182 0.000 1.095 24 L CA 1.146 56.081 54.840 0.158 0.000 0.770 24 L CB -0.494 41.648 42.059 0.140 0.000 0.914 24 L HN 0.288 nan 8.230 nan 0.000 0.439 25 H N 0.248 119.421 119.070 0.172 0.000 2.333 25 H HA -0.161 4.407 4.556 0.021 0.000 0.302 25 H C 1.693 177.055 175.328 0.056 0.000 1.075 25 H CA 1.850 57.968 56.048 0.117 0.000 1.348 25 H CB 0.203 30.025 29.762 0.100 0.000 1.393 25 H HN 0.162 nan 8.280 nan 0.000 0.509 26 D N 0.324 120.868 120.400 0.240 0.000 2.263 26 D HA -0.063 4.590 4.640 0.022 0.000 0.208 26 D C 1.795 178.122 176.300 0.045 0.000 0.971 26 D CA 1.060 55.146 54.000 0.142 0.000 0.867 26 D CB -0.360 40.537 40.800 0.162 0.000 0.929 26 D HN 0.581 nan 8.370 nan 0.000 0.492 27 A N -0.446 122.402 122.820 0.047 0.000 2.238 27 A HA 0.414 4.747 4.320 0.022 0.000 0.208 27 A C 1.856 179.433 177.584 -0.013 0.000 1.177 27 A CA 1.087 53.141 52.037 0.028 0.000 0.804 27 A CB -0.127 18.904 19.000 0.051 0.000 0.823 27 A HN 0.256 nan 8.150 nan 0.000 0.482 28 G N -1.886 106.874 108.800 -0.066 0.000 2.176 28 G HA2 -0.214 3.759 3.960 0.022 0.000 0.232 28 G HA3 -0.214 3.759 3.960 0.022 0.000 0.232 28 G C 0.204 175.061 174.900 -0.071 0.000 0.986 28 G CA 0.137 45.182 45.100 -0.091 0.000 0.643 28 G HN 0.350 nan 8.290 nan 0.000 0.522 29 M N 1.375 120.954 119.600 -0.035 0.000 2.217 29 M HA 0.531 5.024 4.480 0.022 0.000 0.354 29 M C 0.914 177.236 176.300 0.036 0.000 1.225 29 M CA 0.258 55.566 55.300 0.014 0.000 1.137 29 M CB 1.209 33.838 32.600 0.049 0.000 1.576 29 M HN 0.445 nan 8.290 nan 0.000 0.461 30 A N 3.705 126.588 122.820 0.104 0.000 2.454 30 A HA 0.495 4.828 4.320 0.022 0.000 0.260 30 A C -0.355 177.350 177.584 0.201 0.000 1.106 30 A CA -0.490 51.696 52.037 0.248 0.000 0.780 30 A CB 0.040 19.297 19.000 0.430 0.000 1.044 30 A HN 0.649 nan 8.150 nan 0.000 0.498 31 V N 2.122 122.219 119.914 0.306 0.000 2.448 31 V HA 0.654 4.787 4.120 0.022 0.000 0.295 31 V C 0.416 176.653 176.094 0.238 0.000 1.025 31 V CA -0.269 62.179 62.300 0.247 0.000 0.859 31 V CB 1.364 33.486 31.823 0.498 0.000 0.988 31 V HN 1.138 nan 8.190 nan 0.000 0.431 32 A N 4.740 127.537 122.820 -0.038 0.000 2.303 32 A HA 0.876 5.209 4.320 0.022 0.000 0.320 32 A C -0.433 177.277 177.584 0.209 0.000 1.192 32 A CA -0.564 51.594 52.037 0.201 0.000 0.821 32 A CB 1.477 20.485 19.000 0.013 0.000 1.188 32 A HN 1.328 nan 8.150 nan 0.000 0.492 33 V N 1.098 121.148 119.914 0.227 0.000 2.667 33 V HA 0.917 5.051 4.120 0.022 0.000 0.308 33 V C 0.102 176.216 176.094 0.033 0.000 1.048 33 V CA -0.118 62.136 62.300 -0.077 0.000 0.928 33 V CB 1.371 33.053 31.823 -0.235 0.000 1.004 33 V HN 1.281 nan 8.190 nan 0.000 0.444 34 S N 2.499 118.072 115.700 -0.211 0.000 2.578 34 S HA 0.889 5.372 4.470 0.022 0.000 0.301 34 S C -0.642 173.916 174.600 -0.070 0.000 1.091 34 S CA -0.209 57.960 58.200 -0.053 0.000 1.032 34 S CB 1.378 64.502 63.200 -0.126 0.000 1.064 34 S HN 1.822 nan 8.310 nan 0.000 0.508 35 H N -1.083 117.942 119.070 -0.076 0.000 3.046 35 H HA 0.726 5.300 4.556 0.031 0.000 0.361 35 H C -0.413 174.883 175.328 -0.053 0.000 1.235 35 H CA -0.524 55.450 56.048 -0.123 0.000 1.146 35 H CB 0.899 30.556 29.762 -0.173 0.000 1.859 35 H HN 0.719 nan 8.280 nan 0.000 0.548 41 H N 0.992 120.044 119.070 -0.030 0.000 2.676 41 H HA 0.370 4.939 4.556 0.022 0.000 0.238 41 H C 1.177 176.505 175.328 0.000 0.000 1.276 41 H CA 0.518 56.565 56.048 -0.002 0.000 0.983 41 H CB 0.046 29.826 29.762 0.031 0.000 2.000 41 H HN 0.157 nan 8.280 nan 0.000 0.584 42 V N -1.266 118.459 119.914 -0.314 0.000 2.626 42 V HA -0.101 4.032 4.120 0.022 0.000 0.252 42 V C 2.015 178.074 176.094 -0.058 0.000 1.067 42 V CA 1.531 63.646 62.300 -0.308 0.000 1.081 42 V CB -0.360 31.116 31.823 -0.579 0.000 0.686 42 V HN 0.294 nan 8.190 nan 0.000 0.468 43 S N 1.089 116.769 115.700 -0.034 0.000 2.351 43 S HA -0.201 4.282 4.470 0.022 0.000 0.220 43 S C 2.006 176.626 174.600 0.033 0.000 1.035 43 S CA 2.379 60.585 58.200 0.011 0.000 1.031 43 S CB -0.734 62.474 63.200 0.012 0.000 0.928 43 S HN 0.807 nan 8.310 nan 0.000 0.433 44 T N 0.308 114.912 114.554 0.082 0.000 2.720 44 T HA -0.174 4.189 4.350 0.022 0.000 0.268 44 T C 1.278 176.086 174.700 0.180 0.000 1.037 44 T CA 1.508 63.672 62.100 0.106 0.000 1.144 44 T CB -0.394 68.655 68.868 0.303 0.000 0.864 44 T HN 0.649 nan 8.240 nan 0.000 0.444 45 W N 1.275 122.604 121.300 0.049 0.000 2.355 45 W HA -0.056 4.625 4.660 0.035 0.000 0.309 45 W C 1.732 178.273 176.519 0.038 0.000 1.206 45 W CA 0.459 57.837 57.345 0.054 0.000 1.284 45 W CB -0.410 28.972 29.460 -0.130 0.000 1.145 45 W HN 0.032 nan 8.180 nan 0.000 0.502 46 L N 0.742 122.101 121.223 0.228 0.000 2.046 46 L HA -0.242 4.111 4.340 0.022 0.000 0.208 46 L C 2.559 179.380 176.870 -0.082 0.000 1.077 46 L CA 2.316 57.214 54.840 0.097 0.000 0.747 46 L CB -1.643 40.512 42.059 0.160 0.000 0.896 46 L HN 0.250 nan 8.230 nan 0.000 0.432 47 M N -1.367 118.169 119.600 -0.107 0.000 2.065 47 M HA -0.250 4.244 4.480 0.022 0.000 0.259 47 M C 2.361 178.517 176.300 -0.241 0.000 1.069 47 M CA 1.768 56.955 55.300 -0.189 0.000 1.110 47 M CB -0.427 32.024 32.600 -0.247 0.000 1.328 47 M HN 0.309 nan 8.290 nan 0.000 0.405 48 H N 0.355 119.337 119.070 -0.147 0.000 2.387 48 H HA -0.126 4.442 4.556 0.021 0.000 0.299 48 H C 2.051 177.227 175.328 -0.252 0.000 1.099 48 H CA 1.673 57.612 56.048 -0.183 0.000 1.315 48 H CB -0.496 29.153 29.762 -0.187 0.000 1.380 48 H HN 0.465 nan 8.280 nan 0.000 0.513 49 E N 1.004 121.030 120.200 -0.291 0.000 2.058 49 E HA -0.140 4.223 4.350 0.022 0.000 0.194 49 E C 2.339 178.839 176.600 -0.167 0.000 0.997 49 E CA 0.467 56.701 56.400 -0.276 0.000 0.801 49 E CB -0.360 29.132 29.700 -0.347 0.000 0.746 49 E HN 0.370 nan 8.360 nan 0.000 0.450 50 R N 0.605 121.021 120.500 -0.140 0.000 2.096 50 R HA -0.175 4.178 4.340 0.022 0.000 0.240 50 R C 1.706 177.952 176.300 -0.091 0.000 1.139 50 R CA 1.812 57.846 56.100 -0.109 0.000 0.952 50 R CB -0.106 30.145 30.300 -0.082 0.000 0.854 50 R HN 0.119 nan 8.270 nan 0.000 0.436 51 D N -0.251 120.100 120.400 -0.080 0.000 2.182 51 D HA -0.135 4.518 4.640 0.022 0.000 0.201 51 D C 1.245 177.517 176.300 -0.046 0.000 0.986 51 D CA 1.410 55.379 54.000 -0.051 0.000 0.847 51 D CB -0.096 40.689 40.800 -0.026 0.000 0.942 51 D HN 0.341 nan 8.370 nan 0.000 0.467 52 A N -0.585 122.197 122.820 -0.063 0.000 2.278 52 A HA 0.460 4.794 4.320 0.022 0.000 0.212 52 A C 1.661 179.201 177.584 -0.073 0.000 1.213 52 A CA 0.866 52.867 52.037 -0.059 0.000 0.840 52 A CB -0.157 18.805 19.000 -0.064 0.000 0.866 52 A HN 0.234 nan 8.150 nan 0.000 0.489 53 G N -0.810 107.938 108.800 -0.087 0.000 2.141 53 G HA2 -0.208 3.765 3.960 0.022 0.000 0.231 53 G HA3 -0.208 3.765 3.960 0.022 0.000 0.231 53 G C 0.126 174.942 174.900 -0.139 0.000 0.984 53 G CA 0.041 45.093 45.100 -0.079 0.000 0.660 53 G HN 0.571 nan 8.290 nan 0.000 0.525 54 R N 0.270 120.605 120.500 -0.276 0.000 2.445 54 R HA 0.468 4.821 4.340 0.022 0.000 0.308 54 R C -1.454 174.528 176.300 -0.530 0.000 0.961 54 R CA -0.851 54.867 56.100 -0.637 0.000 0.862 54 R CB 1.371 31.054 30.300 -1.028 0.000 1.144 54 R HN 0.118 nan 8.270 nan 0.000 0.447 55 D N 3.218 123.369 120.400 -0.416 0.000 2.428 55 D HA 0.186 4.839 4.640 0.022 0.000 0.221 55 D C -1.119 175.023 176.300 -0.262 0.000 1.123 55 D CA -0.244 53.633 54.000 -0.206 0.000 0.869 55 D CB 0.257 41.044 40.800 -0.020 0.000 1.032 55 D HN 0.167 nan 8.370 nan 0.000 0.506 56 F N 2.420 122.459 119.950 0.148 0.000 2.443 56 F HA 0.433 4.975 4.527 0.026 0.000 0.335 56 F C 0.699 176.656 175.800 0.261 0.000 1.104 56 F CA -0.925 57.231 58.000 0.260 0.000 1.013 56 F CB 1.414 40.605 39.000 0.318 0.000 1.136 56 F HN -0.048 nan 8.300 nan 0.000 0.470 57 K N 1.967 122.703 120.400 0.561 0.000 2.183 57 K HA 0.725 5.058 4.320 0.022 0.000 0.274 57 K C -0.547 176.213 176.600 0.266 0.000 1.009 57 K CA -0.293 56.217 56.287 0.373 0.000 0.888 57 K CB 1.376 34.175 32.500 0.500 0.000 1.078 57 K HN 0.676 nan 8.250 nan 0.000 0.459 58 A N 3.040 125.850 122.820 -0.016 0.000 2.320 58 A HA 0.724 5.057 4.320 0.022 0.000 0.334 58 A C -1.411 175.982 177.584 -0.317 0.000 1.147 58 A CA -0.538 51.504 52.037 0.009 0.000 0.820 58 A CB 0.484 19.540 19.000 0.093 0.000 1.218 58 A HN 0.652 nan 8.150 nan 0.000 0.482 59 Y N 0.103 120.567 120.300 0.273 0.000 2.421 59 Y HA 0.555 5.116 4.550 0.018 0.000 0.339 59 Y C 0.515 176.321 175.900 -0.156 0.000 0.996 59 Y CA -0.434 57.757 58.100 0.151 0.000 1.046 59 Y CB 2.040 40.618 38.460 0.196 0.000 1.226 59 Y HN 0.895 nan 8.280 nan 0.000 0.445 60 A N 2.298 125.007 122.820 -0.184 0.000 2.388 60 A HA 0.698 5.031 4.320 0.022 0.000 0.257 60 A C -0.607 176.882 177.584 -0.159 0.000 1.095 60 A CA -0.308 51.425 52.037 -0.507 0.000 0.791 60 A CB 0.755 19.606 19.000 -0.249 0.000 1.029 60 A HN 0.766 nan 8.150 nan 0.000 0.489 61 V N 1.579 121.391 119.914 -0.171 0.000 3.177 61 V HA 0.428 4.561 4.120 0.022 0.000 0.287 61 V C -2.084 173.979 176.094 -0.052 0.000 1.465 61 V CA -0.701 61.568 62.300 -0.052 0.000 1.020 61 V CB 2.362 34.200 31.823 0.025 0.000 1.152 61 V HN 1.020 nan 8.190 nan 0.000 0.448 62 D N 3.379 123.764 120.400 -0.025 0.000 2.454 62 D HA 0.346 4.999 4.640 0.022 0.000 0.225 62 D C 1.068 177.364 176.300 -0.007 0.000 1.081 62 D CA 0.320 54.312 54.000 -0.013 0.000 0.864 62 D CB 1.663 42.463 40.800 -0.001 0.000 1.040 62 D HN 0.595 nan 8.370 nan 0.000 0.517 63 V N 2.759 122.668 119.914 -0.008 0.000 2.490 63 V HA -0.123 4.010 4.120 0.022 0.000 0.250 63 V C 1.985 178.082 176.094 0.005 0.000 1.061 63 V CA 1.630 63.927 62.300 -0.004 0.000 1.064 63 V CB -1.192 30.624 31.823 -0.011 0.000 0.670 63 V HN 0.499 nan 8.190 nan 0.000 0.461 64 A N -0.000 122.826 122.820 0.010 0.000 2.248 64 A HA -0.005 4.329 4.320 0.022 0.000 0.210 64 A C 1.002 178.621 177.584 0.058 0.000 1.174 64 A CA 1.162 53.216 52.037 0.028 0.000 0.750 64 A CB -0.605 18.405 19.000 0.016 0.000 0.780 64 A HN 0.650 nan 8.150 nan 0.000 0.478 65 D N -1.684 118.750 120.400 0.056 0.000 2.469 65 D HA 0.284 4.937 4.640 0.022 0.000 0.251 65 D C 0.267 176.628 176.300 0.102 0.000 1.173 65 D CA -0.765 53.285 54.000 0.083 0.000 0.882 65 D CB 0.412 41.243 40.800 0.051 0.000 1.129 65 D HN 0.109 nan 8.370 nan 0.000 0.549 66 F N 3.378 123.350 119.950 0.036 0.000 2.171 66 F HA -0.148 4.381 4.527 0.003 0.000 0.300 66 F C 1.825 177.620 175.800 -0.009 0.000 1.090 66 F CA 1.409 59.427 58.000 0.031 0.000 1.293 66 F CB 0.572 39.622 39.000 0.084 0.000 1.013 66 F HN 0.362 nan 8.300 nan 0.000 0.486 67 E N -0.554 119.802 120.200 0.261 0.000 2.107 67 E HA -0.167 4.196 4.350 0.022 0.000 0.191 67 E C 2.385 178.996 176.600 0.018 0.000 0.982 67 E CA 1.044 57.539 56.400 0.158 0.000 0.809 67 E CB -0.752 29.032 29.700 0.139 0.000 0.756 67 E HN 0.339 nan 8.360 nan 0.000 0.459 68 S N 0.368 116.074 115.700 0.010 0.000 2.370 68 S HA -0.164 4.319 4.470 0.022 0.000 0.226 68 S C 2.189 176.741 174.600 -0.080 0.000 1.033 68 S CA 1.366 59.553 58.200 -0.023 0.000 1.011 68 S CB -0.235 62.961 63.200 -0.006 0.000 0.852 68 S HN 0.355 nan 8.310 nan 0.000 0.457 69 C N 0.975 120.185 119.300 -0.150 0.000 2.457 69 C HA 0.054 4.527 4.460 0.022 0.000 0.278 69 C C 2.586 177.369 174.990 -0.345 0.000 1.309 69 C CA 0.806 59.681 59.018 -0.238 0.000 1.735 69 C CB -1.388 26.159 27.740 -0.323 0.000 1.992 69 C HN 0.766 nan 8.230 nan 0.000 0.493 70 E N 0.740 120.716 120.200 -0.373 0.000 2.153 70 E HA -0.181 4.182 4.350 0.022 0.000 0.194 70 E C 2.340 178.814 176.600 -0.210 0.000 0.988 70 E CA 1.003 57.203 56.400 -0.334 0.000 0.811 70 E CB -0.057 29.526 29.700 -0.195 0.000 0.746 70 E HN 0.551 nan 8.360 nan 0.000 0.466 71 R N -0.289 120.131 120.500 -0.133 0.000 2.090 71 R HA -0.062 4.291 4.340 0.022 0.000 0.228 71 R C 2.655 178.906 176.300 -0.082 0.000 1.110 71 R CA 1.063 57.117 56.100 -0.076 0.000 0.973 71 R CB -0.526 29.756 30.300 -0.030 0.000 0.869 71 R HN 0.327 nan 8.270 nan 0.000 0.440 72 C N 0.401 119.638 119.300 -0.105 0.000 2.446 72 C HA 0.041 4.514 4.460 0.022 0.000 0.277 72 C C 2.830 177.684 174.990 -0.226 0.000 1.275 72 C CA 0.993 59.953 59.018 -0.096 0.000 1.727 72 C CB -0.777 26.936 27.740 -0.045 0.000 2.010 72 C HN 0.542 nan 8.230 nan 0.000 0.486 73 A N 0.083 122.721 122.820 -0.304 0.000 1.969 73 A HA -0.120 4.213 4.320 0.022 0.000 0.218 73 A C 2.036 179.490 177.584 -0.217 0.000 1.169 73 A CA 1.668 53.495 52.037 -0.350 0.000 0.635 73 A CB -0.692 17.834 19.000 -0.790 0.000 0.810 73 A HN 0.780 nan 8.150 nan 0.000 0.445 74 E N 0.036 120.131 120.200 -0.176 0.000 2.049 74 E HA -0.259 4.104 4.350 0.022 0.000 0.198 74 E C 2.069 178.639 176.600 -0.050 0.000 1.007 74 E CA 1.818 58.161 56.400 -0.094 0.000 0.809 74 E CB -0.192 29.470 29.700 -0.063 0.000 0.749 74 E HN 0.615 nan 8.360 nan 0.000 0.450 75 K N 0.276 120.652 120.400 -0.039 0.000 2.026 75 K HA -0.128 4.205 4.320 0.022 0.000 0.208 75 K C 2.183 178.779 176.600 -0.005 0.000 1.048 75 K CA 1.257 57.567 56.287 0.038 0.000 0.929 75 K CB -0.158 32.430 32.500 0.147 0.000 0.713 75 K HN -0.029 nan 8.250 nan 0.000 0.439 76 V N 1.752 121.509 119.914 -0.262 0.000 2.407 76 V HA -0.240 3.894 4.120 0.022 0.000 0.248 76 V C 2.165 178.273 176.094 0.023 0.000 1.055 76 V CA 1.629 63.745 62.300 -0.308 0.000 1.049 76 V CB -0.478 30.977 31.823 -0.613 0.000 0.662 76 V HN 0.276 nan 8.190 nan 0.000 0.455 77 L N -0.214 121.013 121.223 0.007 0.000 2.072 77 L HA -0.068 4.285 4.340 0.022 0.000 0.205 77 L C 2.791 179.709 176.870 0.081 0.000 1.079 77 L CA 1.273 56.150 54.840 0.061 0.000 0.752 77 L CB -0.863 41.216 42.059 0.033 0.000 0.906 77 L HN 0.346 nan 8.230 nan 0.000 0.436 78 A N 0.461 123.316 122.820 0.058 0.000 1.859 78 A HA -0.294 4.039 4.320 0.022 0.000 0.217 78 A C 1.930 179.557 177.584 0.072 0.000 1.198 78 A CA 2.328 54.399 52.037 0.058 0.000 0.629 78 A CB -0.760 18.271 19.000 0.052 0.000 0.830 78 A HN 0.362 nan 8.150 nan 0.000 0.446 79 D N -0.991 119.478 120.400 0.115 0.000 2.108 79 D HA -0.147 4.507 4.640 0.022 0.000 0.190 79 D C 1.449 177.729 176.300 -0.032 0.000 0.995 79 D CA 1.569 55.606 54.000 0.061 0.000 0.834 79 D CB -0.422 40.505 40.800 0.212 0.000 0.967 79 D HN 0.499 nan 8.370 nan 0.000 0.446 80 F N -1.096 118.885 119.950 0.051 0.000 2.749 80 F HA 0.294 4.836 4.527 0.024 0.000 0.300 80 F C 1.983 177.798 175.800 0.025 0.000 1.103 80 F CA 0.490 58.516 58.000 0.044 0.000 1.342 80 F CB 0.673 39.700 39.000 0.044 0.000 1.098 80 F HN 0.115 nan 8.300 nan 0.000 0.586 81 G N 1.120 110.024 108.800 0.172 0.000 2.253 81 G HA2 -0.314 3.659 3.960 0.022 0.000 0.251 81 G HA3 -0.314 3.659 3.960 0.022 0.000 0.251 81 G C 0.128 175.084 174.900 0.094 0.000 0.998 81 G CA 0.335 45.497 45.100 0.103 0.000 0.621 81 G HN 0.579 nan 8.290 nan 0.000 0.524 82 K N -2.733 117.732 120.400 0.109 0.000 3.189 82 K HA 0.474 4.808 4.320 0.022 0.000 0.368 82 K C -1.422 175.202 176.600 0.039 0.000 1.185 82 K CA -0.676 55.658 56.287 0.077 0.000 0.941 82 K CB 0.515 33.058 32.500 0.073 0.000 1.325 82 K HN 0.759 nan 8.250 nan 0.000 0.411 83 V N 2.381 122.296 119.914 0.001 0.000 2.409 83 V HA 0.248 4.381 4.120 0.022 0.000 0.290 83 V C -0.249 175.833 176.094 -0.021 0.000 1.017 83 V CA -0.479 61.757 62.300 -0.107 0.000 0.841 83 V CB 1.413 33.008 31.823 -0.380 0.000 1.003 83 V HN 0.936 nan 8.190 nan 0.000 0.426 84 D N 2.721 123.142 120.400 0.036 0.000 2.301 84 D HA 0.079 4.732 4.640 0.022 0.000 0.206 84 D C 0.282 176.635 176.300 0.088 0.000 0.979 84 D CA 0.975 55.067 54.000 0.153 0.000 0.874 84 D CB 1.544 42.518 40.800 0.290 0.000 0.968 84 D HN 0.330 nan 8.370 nan 0.000 0.510 85 V N 1.935 121.858 119.914 0.015 0.000 2.531 85 V HA 0.319 4.452 4.120 0.022 0.000 0.301 85 V C -0.937 175.120 176.094 -0.062 0.000 1.034 85 V CA -0.847 61.449 62.300 -0.007 0.000 0.865 85 V CB 2.584 34.425 31.823 0.030 0.000 0.995 85 V HN -0.033 nan 8.190 nan 0.000 0.424 86 L N 6.902 128.093 121.223 -0.053 0.000 2.381 86 L HA 0.701 5.054 4.340 0.022 0.000 0.274 86 L C -1.118 175.733 176.870 -0.033 0.000 0.988 86 L CA -0.104 54.704 54.840 -0.054 0.000 0.824 86 L CB 1.630 43.675 42.059 -0.023 0.000 1.263 86 L HN 0.438 nan 8.230 nan 0.000 0.410 87 I N 4.264 124.791 120.570 -0.071 0.000 2.390 87 I HA 0.323 4.506 4.170 0.022 0.000 0.283 87 I C -0.328 175.727 176.117 -0.103 0.000 1.016 87 I CA -0.373 60.880 61.300 -0.077 0.000 1.151 87 I CB 0.990 38.933 38.000 -0.096 0.000 1.293 87 I HN 0.661 nan 8.210 nan 0.000 0.458 88 N N 4.496 123.162 118.700 -0.058 0.000 2.719 88 N HA 0.111 4.864 4.740 0.022 0.000 0.243 88 N C 0.991 176.454 175.510 -0.077 0.000 1.104 88 N CA -0.111 52.898 53.050 -0.070 0.000 0.981 88 N CB 0.371 38.825 38.487 -0.056 0.000 1.290 88 N HN 0.524 nan 8.380 nan 0.000 0.513 89 N N 1.553 120.190 118.700 -0.105 0.000 2.348 89 N HA 0.114 4.867 4.740 0.022 0.000 0.183 89 N C 0.029 175.492 175.510 -0.079 0.000 1.094 89 N CA -0.204 52.794 53.050 -0.086 0.000 0.885 89 N CB 0.433 38.856 38.487 -0.106 0.000 1.065 89 N HN 0.374 nan 8.380 nan 0.000 0.472 90 A N -0.189 122.571 122.820 -0.100 0.000 2.498 90 A HA 0.557 4.891 4.320 0.022 0.000 0.239 90 A C 0.472 178.030 177.584 -0.042 0.000 1.068 90 A CA 0.539 52.526 52.037 -0.083 0.000 0.766 90 A CB -0.290 18.654 19.000 -0.094 0.000 1.003 90 A HN 0.406 nan 8.150 nan 0.000 0.497 91 G N 0.963 109.752 108.800 -0.017 0.000 2.716 91 G HA2 0.541 4.514 3.960 0.022 0.000 0.299 91 G HA3 0.541 4.514 3.960 0.022 0.000 0.299 91 G C -0.796 174.125 174.900 0.035 0.000 1.450 91 G CA -0.115 45.007 45.100 0.036 0.000 0.968 91 G HN 1.416 nan 8.290 nan 0.000 0.566 92 I N -0.824 119.772 120.570 0.044 0.000 3.067 92 I HA 0.967 5.150 4.170 0.022 0.000 0.312 92 I C -0.002 176.105 176.117 -0.017 0.000 1.073 92 I CA -1.125 60.173 61.300 -0.005 0.000 1.016 92 I CB 2.661 40.651 38.000 -0.016 0.000 1.227 92 I HN 0.576 nan 8.210 nan 0.000 0.456 93 T N 0.348 114.824 114.554 -0.129 0.000 2.887 93 T HA 0.614 4.977 4.350 0.022 0.000 0.288 93 T C -0.282 174.361 174.700 -0.095 0.000 1.021 93 T CA -0.905 61.074 62.100 -0.202 0.000 1.000 93 T CB 1.848 70.459 68.868 -0.428 0.000 1.034 93 T HN 0.693 nan 8.240 nan 0.000 0.467 94 R N 2.528 122.997 120.500 -0.052 0.000 2.639 94 R HA 0.291 4.644 4.340 0.022 0.000 0.273 94 R C -1.361 174.937 176.300 -0.004 0.000 1.732 94 R CA -0.612 55.474 56.100 -0.023 0.000 1.586 94 R CB 0.528 30.826 30.300 -0.003 0.000 1.263 94 R HN 0.708 nan 8.270 nan 0.000 0.615 95 D N 1.573 121.962 120.400 -0.017 0.000 2.414 95 D HA 0.480 5.133 4.640 0.022 0.000 0.242 95 D C 0.001 176.311 176.300 0.015 0.000 1.129 95 D CA 0.605 54.605 54.000 0.001 0.000 0.885 95 D CB 1.237 42.037 40.800 -0.001 0.000 1.198 95 D HN 0.514 nan 8.370 nan 0.000 0.437 96 A N 0.765 123.591 122.820 0.009 0.000 2.590 96 A HA 0.508 4.841 4.320 0.022 0.000 0.296 96 A C -0.056 177.489 177.584 -0.066 0.000 1.050 96 A CA -0.855 51.179 52.037 -0.004 0.000 0.697 96 A CB 0.509 19.515 19.000 0.009 0.000 1.277 96 A HN 0.507 nan 8.150 nan 0.000 0.411 97 T N -0.603 113.879 114.554 -0.120 0.000 2.939 97 T HA 0.241 4.605 4.350 0.022 0.000 0.319 97 T C 0.907 175.596 174.700 -0.019 0.000 1.082 97 T CA 0.851 62.838 62.100 -0.189 0.000 1.133 97 T CB -0.022 68.771 68.868 -0.125 0.000 1.019 97 T HN 1.377 nan 8.240 nan 0.000 0.548 98 F N 2.355 122.235 119.950 -0.117 0.000 2.171 98 F HA -0.011 4.527 4.527 0.019 0.000 0.300 98 F C 2.337 178.116 175.800 -0.035 0.000 1.090 98 F CA 1.640 59.614 58.000 -0.043 0.000 1.293 98 F CB -0.419 38.560 39.000 -0.036 0.000 1.013 98 F HN 0.640 nan 8.300 nan 0.000 0.486 99 M N 0.284 119.869 119.600 -0.025 0.000 2.279 99 M HA -0.171 4.322 4.480 0.022 0.000 0.264 99 M C 1.541 177.758 176.300 -0.139 0.000 1.062 99 M CA 1.768 56.999 55.300 -0.114 0.000 1.099 99 M CB -0.206 32.394 32.600 0.001 0.000 1.394 99 M HN -0.005 nan 8.290 nan 0.000 0.426 100 K N -0.999 119.343 120.400 -0.095 0.000 2.353 100 K HA 0.194 4.527 4.320 0.022 0.000 0.195 100 K C 0.338 176.891 176.600 -0.078 0.000 1.031 100 K CA -0.204 56.041 56.287 -0.069 0.000 1.079 100 K CB 0.237 32.722 32.500 -0.025 0.000 0.857 100 K HN 0.344 nan 8.250 nan 0.000 0.535 101 M N 2.384 121.918 119.600 -0.110 0.000 2.233 101 M HA 0.025 4.518 4.480 0.022 0.000 0.350 101 M C 0.169 176.424 176.300 -0.074 0.000 1.176 101 M CA 0.192 55.460 55.300 -0.054 0.000 1.150 101 M CB 0.830 33.431 32.600 0.001 0.000 1.530 101 M HN 0.026 nan 8.290 nan 0.000 0.459 102 T N 1.833 116.380 114.554 -0.012 0.000 2.927 102 T HA 0.503 4.866 4.350 0.022 0.000 0.281 102 T C 1.114 175.841 174.700 0.044 0.000 0.998 102 T CA -0.187 61.907 62.100 -0.011 0.000 1.019 102 T CB 1.351 70.221 68.868 0.004 0.000 1.061 102 T HN 0.826 nan 8.240 nan 0.000 0.518 103 K N 0.584 121.001 120.400 0.028 0.000 2.211 103 K HA 0.084 4.417 4.320 0.022 0.000 0.204 103 K C 2.405 179.089 176.600 0.141 0.000 1.047 103 K CA 1.866 58.203 56.287 0.083 0.000 0.935 103 K CB -1.610 30.908 32.500 0.030 0.000 0.728 103 K HN 0.860 nan 8.250 nan 0.000 0.452 104 G N 1.228 110.080 108.800 0.086 0.000 2.394 104 G HA2 -0.229 3.744 3.960 0.022 0.000 0.214 104 G HA3 -0.229 3.744 3.960 0.022 0.000 0.214 104 G C 1.451 176.402 174.900 0.084 0.000 1.176 104 G CA 0.886 46.031 45.100 0.075 0.000 0.786 104 G HN 0.549 nan 8.290 nan 0.000 0.533 105 D N -0.183 120.268 120.400 0.085 0.000 2.116 105 D HA -0.151 4.502 4.640 0.022 0.000 0.193 105 D C 1.877 178.246 176.300 0.115 0.000 0.998 105 D CA 0.838 54.887 54.000 0.082 0.000 0.836 105 D CB -0.414 40.437 40.800 0.084 0.000 0.951 105 D HN 0.480 nan 8.370 nan 0.000 0.449 106 W N 1.931 123.239 121.300 0.013 0.000 2.354 106 W HA -0.176 4.506 4.660 0.037 0.000 0.315 106 W C 1.447 177.983 176.519 0.028 0.000 1.206 106 W CA 1.337 58.700 57.345 0.029 0.000 1.290 106 W CB -0.168 29.309 29.460 0.028 0.000 1.152 106 W HN -0.075 nan 8.180 nan 0.000 0.489 107 D N 0.318 120.832 120.400 0.191 0.000 2.097 107 D HA -0.124 4.530 4.640 0.022 0.000 0.197 107 D C 2.383 178.676 176.300 -0.011 0.000 0.984 107 D CA 2.064 56.121 54.000 0.096 0.000 0.826 107 D CB -0.907 39.972 40.800 0.131 0.000 0.973 107 D HN 0.131 nan 8.370 nan 0.000 0.460 108 A N 0.711 123.533 122.820 0.003 0.000 1.884 108 A HA -0.217 4.116 4.320 0.022 0.000 0.219 108 A C 2.560 180.114 177.584 -0.051 0.000 1.197 108 A CA 1.948 53.977 52.037 -0.014 0.000 0.637 108 A CB -0.980 18.020 19.000 0.000 0.000 0.827 108 A HN 0.170 nan 8.150 nan 0.000 0.450 109 V N -0.212 119.648 119.914 -0.089 0.000 2.358 109 V HA -0.265 3.868 4.120 0.022 0.000 0.246 109 V C 2.699 178.683 176.094 -0.184 0.000 1.047 109 V CA 1.941 64.174 62.300 -0.112 0.000 1.035 109 V CB -0.646 31.107 31.823 -0.116 0.000 0.658 109 V HN 0.500 nan 8.190 nan 0.000 0.452 110 M N -0.250 119.174 119.600 -0.293 0.000 2.086 110 M HA -0.138 4.355 4.480 0.022 0.000 0.261 110 M C 2.336 178.560 176.300 -0.126 0.000 1.067 110 M CA 1.797 56.933 55.300 -0.274 0.000 1.116 110 M CB -1.231 31.186 32.600 -0.303 0.000 1.348 110 M HN 0.309 nan 8.290 nan 0.000 0.407 111 R N -1.027 119.428 120.500 -0.075 0.000 2.075 111 R HA -0.075 4.278 4.340 0.022 0.000 0.232 111 R C 2.176 178.459 176.300 -0.028 0.000 1.126 111 R CA 1.780 57.864 56.100 -0.027 0.000 0.963 111 R CB -0.702 29.597 30.300 -0.002 0.000 0.858 111 R HN 0.376 nan 8.270 nan 0.000 0.435 112 T N 0.532 115.063 114.554 -0.038 0.000 2.894 112 T HA -0.037 4.326 4.350 0.022 0.000 0.258 112 T C 0.943 175.616 174.700 -0.045 0.000 1.043 112 T CA 1.269 63.350 62.100 -0.031 0.000 1.141 112 T CB -0.066 68.789 68.868 -0.023 0.000 0.873 112 T HN 0.170 nan 8.240 nan 0.000 0.449 113 D N 0.278 120.641 120.400 -0.061 0.000 2.201 113 D HA 0.122 4.775 4.640 0.022 0.000 0.209 113 D C 1.700 177.932 176.300 -0.113 0.000 0.961 113 D CA 0.377 54.332 54.000 -0.076 0.000 0.861 113 D CB -0.009 40.746 40.800 -0.075 0.000 0.997 113 D HN 0.125 nan 8.370 nan 0.000 0.486 114 L N 0.195 121.348 121.223 -0.117 0.000 2.435 114 L HA 0.151 4.504 4.340 0.022 0.000 0.195 114 L C 1.054 177.864 176.870 -0.101 0.000 1.072 114 L CA 1.145 55.911 54.840 -0.124 0.000 0.833 114 L CB -0.330 41.662 42.059 -0.112 0.000 1.081 114 L HN -0.244 nan 8.230 nan 0.000 0.485 115 D N 0.502 120.873 120.400 -0.048 0.000 2.158 115 D HA -0.203 4.450 4.640 0.022 0.000 0.197 115 D C 2.170 178.491 176.300 0.035 0.000 0.995 115 D CA 1.448 55.458 54.000 0.018 0.000 0.846 115 D CB -0.129 40.693 40.800 0.038 0.000 0.941 115 D HN 0.448 nan 8.370 nan 0.000 0.456 116 A N 1.096 123.900 122.820 -0.027 0.000 1.958 116 A HA -0.257 4.076 4.320 0.022 0.000 0.221 116 A C 2.164 179.683 177.584 -0.109 0.000 1.178 116 A CA 1.743 53.753 52.037 -0.046 0.000 0.642 116 A CB -0.462 18.500 19.000 -0.063 0.000 0.816 116 A HN 0.127 nan 8.150 nan 0.000 0.453 117 M N -1.902 117.547 119.600 -0.253 0.000 2.073 117 M HA -0.159 4.334 4.480 0.022 0.000 0.258 117 M C 2.164 178.226 176.300 -0.397 0.000 1.070 117 M CA 1.651 56.588 55.300 -0.605 0.000 1.103 117 M CB -1.553 30.312 32.600 -1.226 0.000 1.321 117 M HN 0.538 nan 8.290 nan 0.000 0.405 118 F N 2.027 121.835 119.950 -0.237 0.000 2.051 118 F HA -0.216 4.306 4.527 -0.007 0.000 0.296 118 F C 2.178 178.024 175.800 0.076 0.000 1.122 118 F CA 1.720 59.765 58.000 0.074 0.000 1.201 118 F CB -0.509 38.577 39.000 0.142 0.000 0.978 118 F HN 0.217 nan 8.300 nan 0.000 0.472 119 N N 0.448 119.244 118.700 0.161 0.000 2.094 119 N HA -0.183 4.570 4.740 0.022 0.000 0.191 119 N C 1.960 177.272 175.510 -0.329 0.000 1.023 119 N CA 1.939 54.954 53.050 -0.059 0.000 0.857 119 N CB -0.877 37.637 38.487 0.046 0.000 1.013 119 N HN 0.278 nan 8.380 nan 0.000 0.426 120 V N 0.726 120.548 119.914 -0.154 0.000 2.331 120 V HA -0.097 4.036 4.120 0.022 0.000 0.242 120 V C 2.171 178.228 176.094 -0.062 0.000 1.034 120 V CA 1.704 63.961 62.300 -0.072 0.000 1.027 120 V CB -0.975 30.909 31.823 0.101 0.000 0.667 120 V HN 0.291 nan 8.190 nan 0.000 0.457 121 T N -0.393 114.157 114.554 -0.006 0.000 2.833 121 T HA -0.206 4.157 4.350 0.022 0.000 0.269 121 T C 1.949 176.616 174.700 -0.055 0.000 1.054 121 T CA 1.424 63.581 62.100 0.093 0.000 1.135 121 T CB -0.242 68.757 68.868 0.218 0.000 0.869 121 T HN 0.195 nan 8.240 nan 0.000 0.466 122 K N 1.187 121.437 120.400 -0.250 0.000 2.160 122 K HA -0.090 4.243 4.320 0.022 0.000 0.206 122 K C 2.345 178.738 176.600 -0.346 0.000 1.047 122 K CA 1.114 57.200 56.287 -0.336 0.000 0.930 122 K CB -0.177 32.006 32.500 -0.529 0.000 0.720 122 K HN 0.224 nan 8.250 nan 0.000 0.450 123 Q N -1.392 118.072 119.800 -0.559 0.000 2.311 123 Q HA -0.002 4.351 4.340 0.022 0.000 0.203 123 Q C 1.138 176.686 176.000 -0.753 0.000 0.954 123 Q CA 1.029 56.338 55.803 -0.824 0.000 0.885 123 Q CB 0.146 28.082 28.738 -1.337 0.000 0.963 123 Q HN 0.349 nan 8.270 nan 0.000 0.471 124 F N -1.389 118.475 119.950 -0.143 0.000 2.728 124 F HA 0.206 4.741 4.527 0.014 0.000 0.314 124 F C 1.688 177.446 175.800 -0.069 0.000 1.094 124 F CA -0.748 57.186 58.000 -0.111 0.000 1.217 124 F CB -0.081 38.854 39.000 -0.109 0.000 1.056 124 F HN -0.064 nan 8.300 nan 0.000 0.577 125 I N 0.773 121.377 120.570 0.057 0.000 2.315 125 I HA -0.173 4.010 4.170 0.022 0.000 0.248 125 I C 2.342 178.471 176.117 0.020 0.000 1.117 125 I CA 1.482 62.804 61.300 0.037 0.000 1.404 125 I CB -0.231 37.773 38.000 0.007 0.000 1.071 125 I HN 0.034 nan 8.210 nan 0.000 0.419 126 A N 0.082 122.904 122.820 0.003 0.000 1.968 126 A HA 0.038 4.371 4.320 0.022 0.000 0.217 126 A C 2.375 179.971 177.584 0.020 0.000 1.169 126 A CA 1.234 53.273 52.037 0.003 0.000 0.638 126 A CB -1.551 17.442 19.000 -0.012 0.000 0.812 126 A HN 0.486 nan 8.150 nan 0.000 0.446 127 G N -0.461 108.360 108.800 0.035 0.000 2.422 127 G HA2 -0.198 3.775 3.960 0.022 0.000 0.218 127 G HA3 -0.198 3.775 3.960 0.022 0.000 0.218 127 G C 1.625 176.560 174.900 0.059 0.000 1.146 127 G CA 1.181 46.312 45.100 0.051 0.000 0.769 127 G HN 0.469 nan 8.290 nan 0.000 0.547 128 M N -0.045 119.589 119.600 0.058 0.000 2.123 128 M HA -0.011 4.482 4.480 0.022 0.000 0.263 128 M C 2.696 179.018 176.300 0.037 0.000 1.069 128 M CA 0.774 56.105 55.300 0.050 0.000 1.133 128 M CB -0.327 32.282 32.600 0.016 0.000 1.356 128 M HN 0.075 nan 8.290 nan 0.000 0.415 129 V N 1.021 120.948 119.914 0.021 0.000 2.324 129 V HA -0.297 3.836 4.120 0.022 0.000 0.250 129 V C 2.899 179.009 176.094 0.027 0.000 1.060 129 V CA 2.612 64.921 62.300 0.015 0.000 1.042 129 V CB -1.633 30.194 31.823 0.007 0.000 0.650 129 V HN 0.667 nan 8.190 nan 0.000 0.450 130 E N 0.021 120.240 120.200 0.032 0.000 2.072 130 E HA -0.228 4.136 4.350 0.022 0.000 0.191 130 E C 2.178 178.805 176.600 0.044 0.000 0.985 130 E CA 1.430 57.850 56.400 0.032 0.000 0.801 130 E CB -0.532 29.186 29.700 0.029 0.000 0.750 130 E HN 0.671 nan 8.360 nan 0.000 0.452 131 R N -1.103 119.435 120.500 0.063 0.000 2.299 131 R HA 0.093 4.446 4.340 0.022 0.000 0.197 131 R C 0.380 176.743 176.300 0.104 0.000 0.971 131 R CA 0.330 56.479 56.100 0.081 0.000 1.030 131 R CB 0.252 30.614 30.300 0.104 0.000 0.932 131 R HN 0.187 nan 8.270 nan 0.000 0.477 132 R N -1.199 119.354 120.500 0.089 0.000 3.953 132 R HA -0.214 4.139 4.340 0.022 0.000 0.340 132 R C -0.776 175.619 176.300 0.159 0.000 1.195 132 R CA 1.047 57.200 56.100 0.089 0.000 0.929 132 R CB -2.485 27.861 30.300 0.075 0.000 1.402 132 R HN 0.252 nan 8.270 nan 0.000 0.540 133 F N -0.583 119.370 119.950 0.005 0.000 2.561 133 F HA 0.654 5.195 4.527 0.023 0.000 0.313 133 F C -0.017 175.785 175.800 0.002 0.000 1.126 133 F CA 0.095 58.097 58.000 0.002 0.000 0.918 133 F CB 2.261 41.261 39.000 -0.000 0.000 1.199 133 F HN 0.074 nan 8.300 nan 0.000 0.444 134 G N 4.884 113.160 108.800 -0.875 0.000 2.720 134 G HA2 0.606 4.579 3.960 0.022 0.000 0.295 134 G HA3 0.606 4.579 3.960 0.022 0.000 0.295 134 G C -2.216 172.257 174.900 -0.711 0.000 1.437 134 G CA -1.038 43.685 45.100 -0.629 0.000 0.886 134 G HN 0.546 nan 8.290 nan 0.000 0.509 135 R N 0.502 120.760 120.500 -0.402 0.000 2.575 135 R HA 0.578 4.931 4.340 0.022 0.000 0.293 135 R C -1.184 175.051 176.300 -0.108 0.000 0.983 135 R CA -0.697 55.261 56.100 -0.235 0.000 0.887 135 R CB 2.044 32.256 30.300 -0.146 0.000 1.184 135 R HN 0.506 nan 8.270 nan 0.000 0.445 136 I N 2.666 123.198 120.570 -0.064 0.000 2.512 136 I HA 0.355 4.538 4.170 0.022 0.000 0.287 136 I C -0.630 175.499 176.117 0.019 0.000 1.069 136 I CA -1.005 60.293 61.300 -0.003 0.000 1.056 136 I CB 2.464 40.486 38.000 0.037 0.000 1.229 136 I HN 0.085 nan 8.210 nan 0.000 0.429 137 V N 5.374 125.303 119.914 0.023 0.000 2.487 137 V HA 0.414 4.547 4.120 0.022 0.000 0.298 137 V C -0.467 175.647 176.094 0.035 0.000 1.028 137 V CA -0.725 61.595 62.300 0.032 0.000 0.860 137 V CB 1.894 33.729 31.823 0.020 0.000 0.991 137 V HN 0.711 nan 8.190 nan 0.000 0.427 138 N N 4.514 123.247 118.700 0.054 0.000 2.372 138 N HA 0.559 5.312 4.740 0.022 0.000 0.291 138 N C -1.045 174.475 175.510 0.017 0.000 1.024 138 N CA -0.849 52.223 53.050 0.037 0.000 0.873 138 N CB 1.942 40.481 38.487 0.088 0.000 1.206 138 N HN 0.430 nan 8.380 nan 0.000 0.486 139 I N 2.362 122.925 120.570 -0.011 0.000 2.337 139 I HA 0.206 4.389 4.170 0.022 0.000 0.291 139 I C 1.343 177.442 176.117 -0.031 0.000 1.046 139 I CA 0.232 61.524 61.300 -0.014 0.000 1.324 139 I CB 0.051 38.043 38.000 -0.014 0.000 1.409 139 I HN 0.678 nan 8.210 nan 0.000 0.494 140 G N 4.647 113.425 108.800 -0.036 0.000 2.783 140 G HA2 0.471 4.444 3.960 0.022 0.000 0.182 140 G HA3 0.471 4.444 3.960 0.022 0.000 0.182 140 G C -0.447 174.411 174.900 -0.071 0.000 1.516 140 G CA -0.168 44.889 45.100 -0.073 0.000 1.079 140 G HN 0.576 nan 8.290 nan 0.000 0.573 141 S N -3.134 112.515 115.700 -0.084 0.000 2.558 141 S HA 0.168 4.652 4.470 0.022 0.000 0.277 141 S C 0.429 175.000 174.600 -0.048 0.000 1.143 141 S CA 0.156 58.339 58.200 -0.028 0.000 0.865 141 S CB 1.301 64.503 63.200 0.004 0.000 1.102 141 S HN 1.049 nan 8.310 nan 0.000 0.454 142 V N 3.641 123.541 119.914 -0.024 0.000 2.720 142 V HA -0.062 4.071 4.120 0.022 0.000 0.256 142 V C 1.539 177.573 176.094 -0.100 0.000 1.082 142 V CA 2.358 64.611 62.300 -0.079 0.000 1.101 142 V CB -0.793 30.976 31.823 -0.091 0.000 0.693 142 V HN 0.808 nan 8.190 nan 0.000 0.479 143 N N 0.635 119.331 118.700 -0.007 0.000 2.446 143 N HA 0.019 4.772 4.740 0.022 0.000 0.179 143 N C 1.760 177.243 175.510 -0.045 0.000 1.054 143 N CA 1.099 54.164 53.050 0.025 0.000 0.905 143 N CB -0.414 38.194 38.487 0.200 0.000 0.973 143 N HN 0.555 nan 8.380 nan 0.000 0.448 144 G N -0.048 108.687 108.800 -0.107 0.000 2.422 144 G HA2 -0.185 3.788 3.960 0.022 0.000 0.218 144 G HA3 -0.185 3.788 3.960 0.022 0.000 0.218 144 G C 1.663 176.488 174.900 -0.126 0.000 1.146 144 G CA 0.844 45.866 45.100 -0.130 0.000 0.769 144 G HN 0.285 nan 8.290 nan 0.000 0.547 145 S N 0.277 115.865 115.700 -0.187 0.000 2.388 145 S HA -0.015 4.468 4.470 0.022 0.000 0.223 145 S C 2.177 176.532 174.600 -0.407 0.000 1.034 145 S CA 1.062 59.089 58.200 -0.288 0.000 0.963 145 S CB -0.048 62.921 63.200 -0.385 0.000 0.827 145 S HN 0.684 nan 8.310 nan 0.000 0.481 146 R N 1.268 121.521 120.500 -0.413 0.000 2.397 146 R HA 0.443 4.796 4.340 0.022 0.000 0.241 146 R C 0.937 177.180 176.300 -0.094 0.000 0.914 146 R CA 0.332 56.253 56.100 -0.299 0.000 1.071 146 R CB -0.352 29.788 30.300 -0.268 0.000 1.116 146 R HN 0.234 nan 8.270 nan 0.000 0.524 147 G N 0.748 109.505 108.800 -0.072 0.000 2.916 147 G HA2 0.044 4.017 3.960 0.022 0.000 0.533 147 G HA3 0.044 4.017 3.960 0.022 0.000 0.533 147 G C -0.579 174.345 174.900 0.040 0.000 1.516 147 G CA -0.364 44.733 45.100 -0.005 0.000 0.944 147 G HN 0.681 nan 8.290 nan 0.000 0.555 148 A N 0.194 123.065 122.820 0.086 0.000 2.488 148 A HA 0.718 5.051 4.320 0.022 0.000 0.295 148 A C -0.339 177.351 177.584 0.177 0.000 1.045 148 A CA 0.114 52.239 52.037 0.147 0.000 0.703 148 A CB 1.120 20.226 19.000 0.177 0.000 1.271 148 A HN 2.160 nan 8.150 nan 0.000 0.400 149 F N 2.768 122.761 119.950 0.071 0.000 2.623 149 F HA 0.304 4.845 4.527 0.023 0.000 0.381 149 F C 1.466 177.314 175.800 0.080 0.000 1.081 149 F CA 2.214 60.257 58.000 0.072 0.000 1.293 149 F CB 0.620 39.656 39.000 0.061 0.000 1.006 149 F HN 1.720 nan 8.300 nan 0.000 0.578 150 G N 4.487 112.831 108.800 -0.759 0.000 2.203 150 G HA2 -0.327 3.646 3.960 0.022 0.000 0.263 150 G HA3 -0.327 3.646 3.960 0.022 0.000 0.263 150 G C 0.140 175.001 174.900 -0.065 0.000 1.012 150 G CA 0.564 45.414 45.100 -0.416 0.000 0.749 150 G HN 0.777 nan 8.290 nan 0.000 0.512 151 Q N -1.422 118.381 119.800 0.005 0.000 2.409 151 Q HA 0.590 4.943 4.340 0.022 0.000 0.345 151 Q C 1.617 177.689 176.000 0.120 0.000 0.847 151 Q CA 0.180 56.041 55.803 0.097 0.000 1.092 151 Q CB 0.816 29.654 28.738 0.168 0.000 1.377 151 Q HN 0.552 nan 8.270 nan 0.000 0.399 152 A N 1.459 124.362 122.820 0.138 0.000 1.978 152 A HA -0.253 4.080 4.320 0.022 0.000 0.220 152 A C 1.886 179.600 177.584 0.216 0.000 1.170 152 A CA 2.185 54.343 52.037 0.203 0.000 0.636 152 A CB -0.286 18.894 19.000 0.301 0.000 0.810 152 A HN 0.591 nan 8.150 nan 0.000 0.448 153 N N -1.275 117.508 118.700 0.137 0.000 2.109 153 N HA -0.189 4.564 4.740 0.022 0.000 0.188 153 N C 1.678 177.084 175.510 -0.174 0.000 1.034 153 N CA 1.835 54.736 53.050 -0.250 0.000 0.846 153 N CB -0.987 37.367 38.487 -0.221 0.000 1.010 153 N HN 0.468 nan 8.380 nan 0.000 0.425 154 Y N 1.240 121.461 120.300 -0.130 0.000 2.145 154 Y HA 0.014 4.572 4.550 0.013 0.000 0.286 154 Y C 2.653 178.506 175.900 -0.078 0.000 1.145 154 Y CA 1.791 59.831 58.100 -0.101 0.000 1.148 154 Y CB -0.726 37.706 38.460 -0.047 0.000 0.981 154 Y HN 0.202 nan 8.280 nan 0.000 0.507 155 A N -0.919 121.897 122.820 -0.007 0.000 1.877 155 A HA -0.199 4.134 4.320 0.022 0.000 0.216 155 A C 2.455 179.968 177.584 -0.118 0.000 1.186 155 A CA 2.103 54.094 52.037 -0.077 0.000 0.620 155 A CB -1.223 17.782 19.000 0.008 0.000 0.822 155 A HN 0.480 nan 8.150 nan 0.000 0.443 156 S N -0.195 115.455 115.700 -0.084 0.000 2.359 156 S HA -0.108 4.376 4.470 0.022 0.000 0.224 156 S C 2.345 176.860 174.600 -0.141 0.000 1.035 156 S CA 1.407 59.564 58.200 -0.071 0.000 1.018 156 S CB -0.563 62.616 63.200 -0.036 0.000 0.876 156 S HN 0.825 nan 8.310 nan 0.000 0.448 157 A N 1.906 124.583 122.820 -0.238 0.000 1.877 157 A HA -0.134 4.199 4.320 0.022 0.000 0.216 157 A C 2.104 179.556 177.584 -0.219 0.000 1.186 157 A CA 1.362 53.258 52.037 -0.235 0.000 0.620 157 A CB -0.368 18.472 19.000 -0.267 0.000 0.822 157 A HN 0.254 nan 8.150 nan 0.000 0.443 158 K N -0.168 120.041 120.400 -0.319 0.000 2.062 158 K HA 0.048 4.381 4.320 0.022 0.000 0.205 158 K C 2.304 178.818 176.600 -0.143 0.000 1.051 158 K CA 1.252 57.362 56.287 -0.296 0.000 0.941 158 K CB -0.962 31.253 32.500 -0.475 0.000 0.719 158 K HN 0.431 nan 8.250 nan 0.000 0.440 159 A N 1.218 123.969 122.820 -0.115 0.000 1.892 159 A HA -0.135 4.198 4.320 0.022 0.000 0.218 159 A C 2.488 180.079 177.584 0.013 0.000 1.188 159 A CA 2.297 54.313 52.037 -0.034 0.000 0.631 159 A CB -1.253 17.729 19.000 -0.030 0.000 0.822 159 A HN 0.392 nan 8.150 nan 0.000 0.447 160 G N -0.407 108.386 108.800 -0.011 0.000 2.432 160 G HA2 -0.165 3.809 3.960 0.022 0.000 0.219 160 G HA3 -0.165 3.809 3.960 0.022 0.000 0.219 160 G C 1.487 176.423 174.900 0.060 0.000 1.135 160 G CA 0.988 46.101 45.100 0.022 0.000 0.767 160 G HN 0.487 nan 8.290 nan 0.000 0.550 161 I N -0.142 120.444 120.570 0.028 0.000 2.264 161 I HA -0.221 3.962 4.170 0.022 0.000 0.248 161 I C 2.510 178.749 176.117 0.203 0.000 1.111 161 I CA 1.287 62.632 61.300 0.074 0.000 1.382 161 I CB -0.136 37.860 38.000 -0.007 0.000 1.060 161 I HN 0.184 nan 8.210 nan 0.000 0.418 162 H N 0.649 119.748 119.070 0.048 0.000 2.395 162 H HA -0.051 4.517 4.556 0.020 0.000 0.299 162 H C 2.168 177.536 175.328 0.066 0.000 1.070 162 H CA 1.389 57.469 56.048 0.053 0.000 1.356 162 H CB -0.595 29.178 29.762 0.018 0.000 1.401 162 H HN 0.249 nan 8.280 nan 0.000 0.524 163 G N -0.219 108.586 108.800 0.007 0.000 2.469 163 G HA2 -0.342 3.631 3.960 0.022 0.000 0.219 163 G HA3 -0.342 3.631 3.960 0.022 0.000 0.219 163 G C 1.748 176.648 174.900 -0.000 0.000 1.150 163 G CA 0.902 45.982 45.100 -0.034 0.000 0.763 163 G HN 0.488 nan 8.290 nan 0.000 0.561 164 F N 1.790 121.719 119.950 -0.035 0.000 2.095 164 F HA -0.109 4.447 4.527 0.047 0.000 0.298 164 F C 2.925 178.711 175.800 -0.023 0.000 1.104 164 F CA 2.238 60.234 58.000 -0.007 0.000 1.232 164 F CB -0.564 38.452 39.000 0.026 0.000 0.987 164 F HN 0.117 nan 8.300 nan 0.000 0.475 165 T N 0.732 115.360 114.554 0.124 0.000 2.652 165 T HA -0.216 4.147 4.350 0.022 0.000 0.267 165 T C 1.934 176.547 174.700 -0.145 0.000 1.039 165 T CA 1.968 64.091 62.100 0.039 0.000 1.153 165 T CB -0.249 68.739 68.868 0.200 0.000 0.863 165 T HN 0.232 nan 8.240 nan 0.000 0.428 166 K N 0.412 120.670 120.400 -0.237 0.000 2.032 166 K HA -0.113 4.220 4.320 0.022 0.000 0.209 166 K C 2.594 179.077 176.600 -0.195 0.000 1.048 166 K CA 1.723 57.869 56.287 -0.235 0.000 0.927 166 K CB -0.521 31.797 32.500 -0.303 0.000 0.712 166 K HN 0.250 nan 8.250 nan 0.000 0.441 167 T N 1.847 116.272 114.554 -0.215 0.000 2.684 167 T HA -0.147 4.216 4.350 0.022 0.000 0.267 167 T C 1.733 176.289 174.700 -0.239 0.000 1.036 167 T CA 1.158 63.135 62.100 -0.205 0.000 1.148 167 T CB -0.226 68.516 68.868 -0.210 0.000 0.863 167 T HN 0.054 nan 8.240 nan 0.000 0.436 168 L N 1.028 122.032 121.223 -0.364 0.000 2.201 168 L HA 0.180 4.533 4.340 0.022 0.000 0.212 168 L C 2.530 179.287 176.870 -0.189 0.000 1.105 168 L CA 1.325 55.971 54.840 -0.324 0.000 0.775 168 L CB -0.986 40.783 42.059 -0.483 0.000 0.913 168 L HN 0.223 nan 8.230 nan 0.000 0.440 169 A N -0.553 122.168 122.820 -0.164 0.000 1.877 169 A HA -0.184 4.149 4.320 0.022 0.000 0.216 169 A C 2.244 179.764 177.584 -0.107 0.000 1.186 169 A CA 1.949 53.916 52.037 -0.115 0.000 0.620 169 A CB -0.833 18.108 19.000 -0.097 0.000 0.822 169 A HN 0.438 nan 8.150 nan 0.000 0.443 170 L N -0.660 120.496 121.223 -0.112 0.000 2.012 170 L HA -0.233 4.120 4.340 0.022 0.000 0.210 170 L C 2.645 179.466 176.870 -0.081 0.000 1.073 170 L CA 1.841 56.626 54.840 -0.092 0.000 0.748 170 L CB -0.622 41.383 42.059 -0.089 0.000 0.891 170 L HN 0.479 nan 8.230 nan 0.000 0.431 171 E N -0.732 119.414 120.200 -0.091 0.000 2.150 171 E HA -0.171 4.192 4.350 0.022 0.000 0.193 171 E C 1.968 178.529 176.600 -0.064 0.000 0.985 171 E CA 1.740 58.095 56.400 -0.074 0.000 0.814 171 E CB 0.002 29.653 29.700 -0.081 0.000 0.752 171 E HN 0.607 nan 8.360 nan 0.000 0.466 172 T N -2.540 111.969 114.554 -0.075 0.000 3.022 172 T HA 0.335 4.698 4.350 0.022 0.000 0.250 172 T C 1.941 176.604 174.700 -0.061 0.000 1.060 172 T CA 0.355 62.416 62.100 -0.065 0.000 1.013 172 T CB 0.441 69.264 68.868 -0.075 0.000 0.982 172 T HN 0.086 nan 8.240 nan 0.000 0.508 173 A N 2.761 125.543 122.820 -0.065 0.000 1.948 173 A HA -0.102 4.231 4.320 0.022 0.000 0.220 173 A C 2.243 179.805 177.584 -0.037 0.000 1.177 173 A CA 1.255 53.256 52.037 -0.061 0.000 0.636 173 A CB -0.484 18.474 19.000 -0.070 0.000 0.815 173 A HN 0.457 nan 8.150 nan 0.000 0.449 174 K N -0.945 119.439 120.400 -0.027 0.000 2.487 174 K HA 0.085 4.418 4.320 0.022 0.000 0.192 174 K C 0.675 177.273 176.600 -0.003 0.000 1.027 174 K CA 0.312 56.594 56.287 -0.009 0.000 1.054 174 K CB 0.158 32.655 32.500 -0.006 0.000 0.824 174 K HN 0.356 nan 8.250 nan 0.000 0.510 175 R N -0.265 120.227 120.500 -0.013 0.000 2.586 175 R HA 0.102 4.455 4.340 0.022 0.000 0.336 175 R C 0.539 176.836 176.300 -0.006 0.000 1.060 175 R CA 0.236 56.334 56.100 -0.005 0.000 1.079 175 R CB 0.753 31.047 30.300 -0.009 0.000 1.317 175 R HN 0.269 nan 8.270 nan 0.000 0.568 176 G N 0.940 109.734 108.800 -0.010 0.000 2.143 176 G HA2 -0.276 3.697 3.960 0.022 0.000 0.248 176 G HA3 -0.276 3.697 3.960 0.022 0.000 0.248 176 G C 0.061 174.881 174.900 -0.133 0.000 0.991 176 G CA -0.085 45.009 45.100 -0.010 0.000 0.689 176 G HN 0.283 nan 8.290 nan 0.000 0.522 177 I N 1.695 122.182 120.570 -0.138 0.000 2.404 177 I HA 0.501 4.684 4.170 0.022 0.000 0.293 177 I C 0.848 176.869 176.117 -0.160 0.000 0.992 177 I CA -0.354 60.824 61.300 -0.203 0.000 1.149 177 I CB 1.920 39.835 38.000 -0.141 0.000 1.315 177 I HN 0.244 nan 8.210 nan 0.000 0.446 178 T N 2.949 117.393 114.554 -0.182 0.000 2.945 178 T HA 0.774 5.137 4.350 0.022 0.000 0.286 178 T C -0.517 174.131 174.700 -0.087 0.000 1.025 178 T CA -0.727 61.304 62.100 -0.116 0.000 1.039 178 T CB 2.013 70.825 68.868 -0.095 0.000 1.068 178 T HN 0.245 nan 8.240 nan 0.000 0.497 179 V N 2.837 122.721 119.914 -0.050 0.000 2.612 179 V HA 0.540 4.673 4.120 0.022 0.000 0.301 179 V C -0.902 175.208 176.094 0.027 0.000 1.059 179 V CA -0.905 61.389 62.300 -0.009 0.000 0.886 179 V CB 1.545 33.355 31.823 -0.023 0.000 1.007 179 V HN 0.988 nan 8.190 nan 0.000 0.426 180 N N 1.702 120.436 118.700 0.056 0.000 2.455 180 N HA 0.584 5.337 4.740 0.022 0.000 0.278 180 N C -0.936 174.637 175.510 0.105 0.000 1.291 180 N CA -0.600 52.503 53.050 0.088 0.000 0.780 180 N CB 2.581 41.106 38.487 0.063 0.000 1.520 180 N HN 0.524 nan 8.380 nan 0.000 0.486 181 T N 0.599 115.214 114.554 0.102 0.000 2.794 181 T HA 0.408 4.771 4.350 0.022 0.000 0.280 181 T C -0.127 174.562 174.700 -0.017 0.000 0.987 181 T CA -0.452 61.675 62.100 0.045 0.000 0.993 181 T CB 1.320 70.182 68.868 -0.010 0.000 0.939 181 T HN 0.097 nan 8.240 nan 0.000 0.449 182 V N 3.421 123.332 119.914 -0.006 0.000 2.370 182 V HA 0.400 4.533 4.120 0.022 0.000 0.283 182 V C 0.021 176.101 176.094 -0.023 0.000 1.023 182 V CA -0.651 61.643 62.300 -0.009 0.000 0.857 182 V CB 1.635 33.467 31.823 0.016 0.000 0.985 182 V HN 0.964 nan 8.190 nan 0.000 0.443 183 S N 7.875 123.553 115.700 -0.036 0.000 2.532 183 S HA 0.488 4.971 4.470 0.022 0.000 0.318 183 S C -2.556 172.037 174.600 -0.010 0.000 1.083 183 S CA -1.008 57.170 58.200 -0.037 0.000 1.131 183 S CB 1.233 64.393 63.200 -0.068 0.000 0.973 183 S HN 0.607 nan 8.310 nan 0.000 0.468 184 P HA 0.410 nan 4.420 nan 0.000 0.287 184 P C 0.473 177.791 177.300 0.029 0.000 1.270 184 P CA -0.361 62.755 63.100 0.026 0.000 0.844 184 P CB 0.856 32.582 31.700 0.044 0.000 1.068 185 G N 0.639 109.447 108.800 0.013 0.000 2.489 185 G HA2 0.167 4.140 3.960 0.022 0.000 0.271 185 G HA3 0.167 4.140 3.960 0.022 0.000 0.271 185 G C -0.673 174.296 174.900 0.115 0.000 1.427 185 G CA -0.288 44.796 45.100 -0.028 0.000 1.057 185 G HN 0.317 nan 8.290 nan 0.000 0.532 186 Y N 0.065 120.383 120.300 0.030 0.000 2.544 186 Y HA 0.302 4.864 4.550 0.020 0.000 0.330 186 Y C 0.808 176.718 175.900 0.018 0.000 1.136 186 Y CA -0.407 57.707 58.100 0.022 0.000 1.417 186 Y CB -0.078 38.393 38.460 0.018 0.000 1.229 186 Y HN 0.031 nan 8.280 nan 0.000 0.532 187 L N 2.490 123.818 121.223 0.175 0.000 2.342 187 L HA 0.665 5.018 4.340 0.022 0.000 0.271 187 L C 0.237 177.139 176.870 0.052 0.000 1.008 187 L CA -1.421 53.475 54.840 0.094 0.000 0.818 187 L CB 1.740 43.844 42.059 0.074 0.000 1.296 187 L HN 0.594 nan 8.230 nan 0.000 0.427 188 A N 1.461 124.306 122.820 0.041 0.000 2.990 188 A HA 0.432 4.765 4.320 0.022 0.000 0.282 188 A C 0.410 178.003 177.584 0.016 0.000 1.688 188 A CA -0.336 51.714 52.037 0.022 0.000 1.391 188 A CB -0.924 18.089 19.000 0.023 0.000 1.112 188 A HN 0.705 nan 8.150 nan 0.000 0.588 189 T N -2.277 112.282 114.554 0.008 0.000 2.936 189 T HA 0.615 4.978 4.350 0.022 0.000 0.282 189 T C 1.428 176.127 174.700 -0.002 0.000 1.003 189 T CA -0.127 61.978 62.100 0.007 0.000 1.005 189 T CB 1.530 70.399 68.868 0.003 0.000 1.097 189 T HN 0.743 nan 8.240 nan 0.000 0.532 190 A N 1.155 123.977 122.820 0.003 0.000 1.892 190 A HA 0.043 4.376 4.320 0.022 0.000 0.218 190 A C 2.942 180.516 177.584 -0.016 0.000 1.188 190 A CA 3.690 55.725 52.037 -0.004 0.000 0.631 190 A CB -1.761 17.242 19.000 0.005 0.000 0.822 190 A HN 1.358 nan 8.150 nan 0.000 0.447 191 M N -1.099 118.489 119.600 -0.020 0.000 2.399 191 M HA -0.167 4.326 4.480 0.022 0.000 0.263 191 M C 2.395 178.670 176.300 -0.042 0.000 1.067 191 M CA 2.823 58.103 55.300 -0.034 0.000 1.084 191 M CB -2.033 30.541 32.600 -0.043 0.000 1.252 191 M HN 0.359 nan 8.290 nan 0.000 0.454 192 V N 1.093 120.977 119.914 -0.051 0.000 2.469 192 V HA -0.218 3.915 4.120 0.022 0.000 0.251 192 V C 2.938 179.003 176.094 -0.048 0.000 1.064 192 V CA 2.666 64.926 62.300 -0.066 0.000 1.066 192 V CB -1.762 30.015 31.823 -0.076 0.000 0.667 192 V HN 0.924 nan 8.190 nan 0.000 0.461 193 E N -0.096 120.086 120.200 -0.030 0.000 2.204 193 E HA -0.089 4.274 4.350 0.022 0.000 0.194 193 E C 2.137 178.722 176.600 -0.025 0.000 0.989 193 E CA 1.212 57.598 56.400 -0.022 0.000 0.824 193 E CB -0.708 28.984 29.700 -0.014 0.000 0.756 193 E HN 0.732 nan 8.360 nan 0.000 0.477 194 A N 0.258 123.061 122.820 -0.029 0.000 2.234 194 A HA 0.201 4.534 4.320 0.022 0.000 0.216 194 A C 1.384 178.949 177.584 -0.031 0.000 1.167 194 A CA 0.856 52.875 52.037 -0.029 0.000 0.698 194 A CB -0.482 18.500 19.000 -0.031 0.000 0.779 194 A HN 0.371 nan 8.150 nan 0.000 0.475 195 V N 1.459 121.351 119.914 -0.036 0.000 2.583 195 V HA 0.192 4.325 4.120 0.022 0.000 0.287 195 V C -2.132 173.945 176.094 -0.027 0.000 1.051 195 V CA -1.599 60.679 62.300 -0.037 0.000 1.010 195 V CB 0.706 32.499 31.823 -0.051 0.000 0.988 195 V HN 0.229 nan 8.190 nan 0.000 0.478 196 P HA 0.150 nan 4.420 nan 0.000 0.264 196 P C 0.809 178.100 177.300 -0.015 0.000 1.183 196 P CA 0.573 63.663 63.100 -0.018 0.000 0.763 196 P CB 0.482 32.172 31.700 -0.017 0.000 0.807 197 Q N 3.394 123.188 119.800 -0.011 0.000 2.197 197 Q HA -0.235 4.118 4.340 0.022 0.000 0.207 197 Q C 1.525 177.521 176.000 -0.006 0.000 0.984 197 Q CA 2.220 58.018 55.803 -0.007 0.000 0.869 197 Q CB -1.379 27.356 28.738 -0.005 0.000 0.906 197 Q HN 0.766 nan 8.270 nan 0.000 0.426 198 D N -1.091 119.305 120.400 -0.007 0.000 2.317 198 D HA -0.055 4.598 4.640 0.022 0.000 0.211 198 D C 1.611 177.906 176.300 -0.008 0.000 0.966 198 D CA 1.237 55.233 54.000 -0.006 0.000 0.876 198 D CB 0.099 40.895 40.800 -0.006 0.000 0.927 198 D HN 0.400 nan 8.370 nan 0.000 0.519 199 V N 1.057 120.963 119.914 -0.012 0.000 2.500 199 V HA -0.127 4.006 4.120 0.022 0.000 0.243 199 V C 2.592 178.677 176.094 -0.014 0.000 1.039 199 V CA 0.736 63.027 62.300 -0.016 0.000 1.053 199 V CB -0.411 31.398 31.823 -0.023 0.000 0.695 199 V HN 0.136 nan 8.190 nan 0.000 0.463 200 L N 0.562 121.777 121.223 -0.014 0.000 2.043 200 L HA -0.224 4.129 4.340 0.022 0.000 0.212 200 L C 2.317 179.192 176.870 0.009 0.000 1.075 200 L CA 2.155 56.990 54.840 -0.007 0.000 0.752 200 L CB -0.521 41.534 42.059 -0.007 0.000 0.891 200 L HN 0.378 nan 8.230 nan 0.000 0.432 201 E N -0.414 119.790 120.200 0.006 0.000 2.152 201 E HA -0.110 4.253 4.350 0.022 0.000 0.192 201 E C 2.148 178.754 176.600 0.011 0.000 0.983 201 E CA 0.857 57.264 56.400 0.010 0.000 0.818 201 E CB -0.198 29.505 29.700 0.006 0.000 0.758 201 E HN 0.712 nan 8.360 nan 0.000 0.467 202 A N 1.289 124.112 122.820 0.005 0.000 1.898 202 A HA -0.070 4.263 4.320 0.022 0.000 0.214 202 A C 2.226 179.815 177.584 0.009 0.000 1.183 202 A CA 2.109 54.148 52.037 0.003 0.000 0.622 202 A CB -0.266 18.732 19.000 -0.003 0.000 0.824 202 A HN 0.213 nan 8.150 nan 0.000 0.444 203 K N -1.362 119.045 120.400 0.012 0.000 2.474 203 K HA 0.485 4.818 4.320 0.022 0.000 0.202 203 K C 1.461 178.091 176.600 0.050 0.000 1.248 203 K CA 0.736 57.033 56.287 0.017 0.000 0.946 203 K CB -0.044 32.454 32.500 -0.003 0.000 1.102 203 K HN 0.260 nan 8.250 nan 0.000 0.541 204 I N 0.861 121.466 120.570 0.057 0.000 2.685 204 I HA 0.182 4.365 4.170 0.022 0.000 0.251 204 I C 2.323 178.523 176.117 0.137 0.000 1.102 204 I CA 0.476 61.851 61.300 0.125 0.000 1.442 204 I CB -0.826 37.214 38.000 0.067 0.000 1.194 204 I HN 0.115 nan 8.210 nan 0.000 0.448 205 L N 1.079 122.351 121.223 0.082 0.000 2.141 205 L HA -0.083 4.270 4.340 0.022 0.000 0.209 205 L C -0.363 176.538 176.870 0.051 0.000 1.094 205 L CA 1.195 56.076 54.840 0.069 0.000 0.763 205 L CB -1.889 40.197 42.059 0.044 0.000 0.908 205 L HN 0.150 nan 8.230 nan 0.000 0.437 206 P HA -0.195 nan 4.420 nan 0.000 0.221 206 P C 1.324 178.641 177.300 0.029 0.000 1.145 206 P CA 1.241 64.359 63.100 0.030 0.000 0.795 206 P CB -0.021 31.695 31.700 0.025 0.000 0.775 207 Q N -1.109 118.717 119.800 0.043 0.000 2.369 207 Q HA 0.046 4.399 4.340 0.022 0.000 0.206 207 Q C 0.472 176.472 176.000 -0.001 0.000 0.963 207 Q CA 0.492 56.309 55.803 0.023 0.000 0.894 207 Q CB -0.044 28.715 28.738 0.034 0.000 0.965 207 Q HN 0.333 nan 8.270 nan 0.000 0.475 208 I N 0.927 121.505 120.570 0.014 0.000 2.354 208 I HA 0.152 4.335 4.170 0.022 0.000 0.286 208 I C -1.997 174.124 176.117 0.005 0.000 1.007 208 I CA -2.230 59.071 61.300 0.003 0.000 1.167 208 I CB 1.710 39.724 38.000 0.024 0.000 1.320 208 I HN -0.180 nan 8.210 nan 0.000 0.458 209 P HA -0.140 nan 4.420 nan 0.000 0.216 209 P C 1.740 179.041 177.300 0.001 0.000 1.153 209 P CA 0.795 63.893 63.100 -0.002 0.000 0.848 209 P CB 0.408 32.103 31.700 -0.009 0.000 0.787 210 V N -0.732 119.183 119.914 0.001 0.000 2.828 210 V HA -0.095 4.038 4.120 0.022 0.000 0.260 210 V C 1.611 177.711 176.094 0.011 0.000 1.101 210 V CA 2.294 64.597 62.300 0.005 0.000 1.123 210 V CB -1.479 30.347 31.823 0.005 0.000 0.704 210 V HN 0.469 nan 8.190 nan 0.000 0.493 211 G N 0.573 109.382 108.800 0.015 0.000 2.176 211 G HA2 -0.286 3.687 3.960 0.022 0.000 0.253 211 G HA3 -0.286 3.687 3.960 0.022 0.000 0.253 211 G C 0.246 175.160 174.900 0.024 0.000 0.979 211 G CA 0.370 45.481 45.100 0.019 0.000 0.641 211 G HN 0.883 nan 8.290 nan 0.000 0.530 212 R N -0.798 119.719 120.500 0.028 0.000 2.808 212 R HA 0.800 5.153 4.340 0.022 0.000 0.272 212 R C 0.089 176.418 176.300 0.049 0.000 0.995 212 R CA -1.292 54.829 56.100 0.034 0.000 0.917 212 R CB 1.156 31.472 30.300 0.026 0.000 1.217 212 R HN 0.110 nan 8.270 nan 0.000 0.471 213 L N 1.156 122.413 121.223 0.058 0.000 2.499 213 L HA 0.227 4.580 4.340 0.022 0.000 0.281 213 L C 1.046 177.951 176.870 0.057 0.000 1.234 213 L CA 0.280 55.165 54.840 0.075 0.000 0.839 213 L CB 0.209 42.306 42.059 0.064 0.000 1.104 213 L HN 0.901 nan 8.230 nan 0.000 0.500 214 G N 1.652 110.491 108.800 0.065 0.000 2.444 214 G HA2 0.406 4.379 3.960 0.022 0.000 0.268 214 G HA3 0.406 4.379 3.960 0.022 0.000 0.268 214 G C -0.379 174.549 174.900 0.046 0.000 1.203 214 G CA -0.684 44.446 45.100 0.049 0.000 0.835 214 G HN 0.572 nan 8.290 nan 0.000 0.543 215 R N 2.626 123.148 120.500 0.038 0.000 2.308 215 R HA 0.187 4.540 4.340 0.022 0.000 0.305 215 R C -1.577 174.747 176.300 0.039 0.000 1.053 215 R CA -1.503 54.618 56.100 0.036 0.000 0.957 215 R CB 1.544 31.863 30.300 0.031 0.000 1.022 215 R HN 0.295 nan 8.270 nan 0.000 0.461 216 P HA -0.226 nan 4.420 nan 0.000 0.217 216 P C 0.588 177.915 177.300 0.045 0.000 1.148 216 P CA 1.336 64.461 63.100 0.041 0.000 0.828 216 P CB 0.220 31.944 31.700 0.040 0.000 0.783 217 D N -0.363 120.064 120.400 0.046 0.000 2.144 217 D HA -0.173 4.480 4.640 0.022 0.000 0.199 217 D C 1.792 178.122 176.300 0.050 0.000 0.984 217 D CA 1.081 55.112 54.000 0.051 0.000 0.834 217 D CB -0.249 40.581 40.800 0.049 0.000 0.955 217 D HN 0.188 nan 8.370 nan 0.000 0.465 218 E N -0.363 119.863 120.200 0.042 0.000 2.038 218 E HA -0.165 4.198 4.350 0.022 0.000 0.195 218 E C 2.362 178.988 176.600 0.043 0.000 1.000 218 E CA 1.302 57.725 56.400 0.039 0.000 0.803 218 E CB -0.029 29.690 29.700 0.032 0.000 0.750 218 E HN 0.187 nan 8.360 nan 0.000 0.448 219 V N 1.558 121.497 119.914 0.042 0.000 2.287 219 V HA -0.306 3.827 4.120 0.022 0.000 0.248 219 V C 2.379 178.503 176.094 0.051 0.000 1.053 219 V CA 1.925 64.251 62.300 0.043 0.000 1.027 219 V CB -0.864 30.982 31.823 0.039 0.000 0.646 219 V HN 0.335 nan 8.190 nan 0.000 0.447 220 A N -0.168 122.684 122.820 0.053 0.000 1.972 220 A HA -0.083 4.250 4.320 0.022 0.000 0.219 220 A C 2.385 180.015 177.584 0.076 0.000 1.169 220 A CA 2.059 54.133 52.037 0.062 0.000 0.635 220 A CB -0.625 18.414 19.000 0.066 0.000 0.810 220 A HN 0.590 nan 8.150 nan 0.000 0.446 221 A N -0.257 122.608 122.820 0.075 0.000 1.872 221 A HA 0.071 4.404 4.320 0.022 0.000 0.214 221 A C 2.101 179.753 177.584 0.113 0.000 1.187 221 A CA 1.532 53.622 52.037 0.088 0.000 0.614 221 A CB -0.632 18.410 19.000 0.069 0.000 0.826 221 A HN 0.877 nan 8.150 nan 0.000 0.442 222 L N 0.212 121.492 121.223 0.095 0.000 2.042 222 L HA -0.147 4.206 4.340 0.022 0.000 0.210 222 L C 2.127 179.099 176.870 0.169 0.000 1.076 222 L CA 1.965 56.878 54.840 0.122 0.000 0.749 222 L CB -0.588 41.516 42.059 0.075 0.000 0.893 222 L HN 0.408 nan 8.230 nan 0.000 0.432 223 I N 0.059 120.698 120.570 0.115 0.000 2.226 223 I HA -0.296 3.887 4.170 0.022 0.000 0.245 223 I C 2.674 178.850 176.117 0.098 0.000 1.100 223 I CA 1.241 62.599 61.300 0.095 0.000 1.374 223 I CB -0.744 37.293 38.000 0.061 0.000 1.057 223 I HN 0.422 nan 8.210 nan 0.000 0.413 224 A N 0.667 123.552 122.820 0.108 0.000 1.940 224 A HA -0.276 4.057 4.320 0.022 0.000 0.219 224 A C 2.250 179.901 177.584 0.111 0.000 1.176 224 A CA 1.665 53.763 52.037 0.101 0.000 0.631 224 A CB -1.005 18.061 19.000 0.109 0.000 0.814 224 A HN 0.504 nan 8.150 nan 0.000 0.446 225 F N 0.555 120.532 119.950 0.046 0.000 2.146 225 F HA -0.104 4.435 4.527 0.021 0.000 0.298 225 F C 1.825 177.656 175.800 0.052 0.000 1.096 225 F CA 1.607 59.635 58.000 0.047 0.000 1.275 225 F CB -0.272 38.753 39.000 0.041 0.000 1.008 225 F HN 0.129 nan 8.300 nan 0.000 0.480 226 L N -0.388 120.865 121.223 0.050 0.000 2.187 226 L HA -0.286 4.067 4.340 0.022 0.000 0.213 226 L C 2.090 178.887 176.870 -0.123 0.000 1.100 226 L CA 1.080 55.892 54.840 -0.047 0.000 0.765 226 L CB -0.894 41.216 42.059 0.086 0.000 0.904 226 L HN 0.312 nan 8.230 nan 0.000 0.437 227 C N -0.869 118.387 119.300 -0.073 0.000 2.697 227 C HA 0.097 4.570 4.460 0.022 0.000 0.267 227 C C 1.772 176.757 174.990 -0.009 0.000 1.278 227 C CA -0.377 58.626 59.018 -0.025 0.000 1.708 227 C CB -1.333 26.420 27.740 0.022 0.000 1.860 227 C HN 0.522 nan 8.230 nan 0.000 0.589 228 S N 0.648 116.273 115.700 -0.125 0.000 2.713 228 S HA 0.267 4.750 4.470 0.022 0.000 0.277 228 S C 0.215 174.777 174.600 -0.064 0.000 1.168 228 S CA -0.270 57.876 58.200 -0.091 0.000 0.994 228 S CB 0.604 63.709 63.200 -0.157 0.000 1.054 228 S HN 0.280 nan 8.310 nan 0.000 0.555 229 D N 0.230 120.616 120.400 -0.024 0.000 2.371 229 D HA 0.083 4.736 4.640 0.022 0.000 0.234 229 D C -0.004 176.282 176.300 -0.023 0.000 1.049 229 D CA 0.493 54.502 54.000 0.014 0.000 0.907 229 D CB -0.211 40.589 40.800 -0.002 0.000 0.891 229 D HN 0.478 nan 8.370 nan 0.000 0.531 230 D N -0.450 119.879 120.400 -0.119 0.000 2.398 230 D HA 0.139 4.792 4.640 0.022 0.000 0.210 230 D C 1.328 177.527 176.300 -0.168 0.000 1.094 230 D CA 0.062 54.009 54.000 -0.088 0.000 0.839 230 D CB 0.649 41.452 40.800 0.006 0.000 0.963 230 D HN 0.088 nan 8.370 nan 0.000 0.506 231 A N 0.272 122.906 122.820 -0.310 0.000 2.387 231 A HA 0.379 4.712 4.320 0.022 0.000 0.234 231 A C 2.048 179.619 177.584 -0.020 0.000 1.253 231 A CA 0.366 52.252 52.037 -0.251 0.000 0.894 231 A CB -0.126 18.588 19.000 -0.477 0.000 0.963 231 A HN 0.151 nan 8.150 nan 0.000 0.508 232 G N -1.131 107.691 108.800 0.037 0.000 2.516 232 G HA2 -0.220 3.753 3.960 0.022 0.000 0.221 232 G HA3 -0.220 3.753 3.960 0.022 0.000 0.221 232 G C 0.936 175.932 174.900 0.159 0.000 1.107 232 G CA 1.236 46.388 45.100 0.087 0.000 0.747 232 G HN 0.488 nan 8.290 nan 0.000 0.567 233 F N 0.321 120.282 119.950 0.018 0.000 2.682 233 F HA 0.392 4.932 4.527 0.023 0.000 0.308 233 F C 0.569 176.395 175.800 0.042 0.000 1.093 233 F CA -0.790 57.228 58.000 0.031 0.000 1.244 233 F CB 0.941 39.967 39.000 0.043 0.000 1.052 233 F HN -0.153 nan 8.300 nan 0.000 0.573 234 V N 1.005 120.974 119.914 0.092 0.000 2.385 234 V HA 0.452 4.585 4.120 0.022 0.000 0.269 234 V C 0.148 176.227 176.094 -0.025 0.000 1.043 234 V CA 0.079 62.403 62.300 0.039 0.000 0.906 234 V CB 0.845 32.743 31.823 0.125 0.000 0.995 234 V HN 0.175 nan 8.190 nan 0.000 0.467 235 T N 2.935 117.449 114.554 -0.066 0.000 2.957 235 T HA 0.555 4.919 4.350 0.022 0.000 0.336 235 T C 0.532 175.205 174.700 -0.045 0.000 1.462 235 T CA 0.681 62.748 62.100 -0.055 0.000 1.073 235 T CB 1.350 70.165 68.868 -0.088 0.000 1.319 235 T HN 1.511 nan 8.240 nan 0.000 0.485 236 G N 1.521 110.314 108.800 -0.012 0.000 2.162 236 G HA2 0.020 3.993 3.960 0.022 0.000 0.260 236 G HA3 0.020 3.993 3.960 0.022 0.000 0.260 236 G C 0.374 175.346 174.900 0.120 0.000 0.976 236 G CA 0.346 45.447 45.100 0.003 0.000 0.655 236 G HN 1.416 nan 8.290 nan 0.000 0.533 237 A N -0.256 122.641 122.820 0.128 0.000 2.327 237 A HA 0.618 4.951 4.320 0.022 0.000 0.283 237 A C -0.109 177.543 177.584 0.113 0.000 1.127 237 A CA 0.293 52.408 52.037 0.130 0.000 0.810 237 A CB 0.797 19.837 19.000 0.066 0.000 1.066 237 A HN 0.387 nan 8.150 nan 0.000 0.492 238 D N 1.709 122.078 120.400 -0.052 0.000 2.392 238 D HA 0.494 5.147 4.640 0.022 0.000 0.228 238 D C -1.058 175.179 176.300 -0.105 0.000 1.074 238 D CA -0.071 53.768 54.000 -0.269 0.000 0.838 238 D CB 0.501 40.955 40.800 -0.577 0.000 1.067 238 D HN 0.304 nan 8.370 nan 0.000 0.511 239 L N 3.100 124.288 121.223 -0.058 0.000 2.262 239 L HA 0.610 4.963 4.340 0.022 0.000 0.288 239 L C 0.434 177.291 176.870 -0.022 0.000 1.035 239 L CA -0.867 53.962 54.840 -0.017 0.000 0.820 239 L CB 1.482 43.553 42.059 0.020 0.000 1.204 239 L HN 0.391 nan 8.230 nan 0.000 0.424 240 A N 4.928 127.737 122.820 -0.017 0.000 2.320 240 A HA 0.619 4.952 4.320 0.022 0.000 0.287 240 A C -0.204 177.379 177.584 -0.002 0.000 1.181 240 A CA -0.166 51.867 52.037 -0.008 0.000 0.831 240 A CB 0.258 19.264 19.000 0.010 0.000 1.102 240 A HN 0.786 nan 8.150 nan 0.000 0.513 241 I N 3.401 123.972 120.570 0.001 0.000 2.698 241 I HA 0.315 4.498 4.170 0.022 0.000 0.276 241 I C -0.175 175.946 176.117 0.006 0.000 1.166 241 I CA -0.409 60.894 61.300 0.005 0.000 1.101 241 I CB 0.539 38.547 38.000 0.013 0.000 1.305 241 I HN 0.736 nan 8.210 nan 0.000 0.526 242 N N 3.739 122.439 118.700 -0.001 0.000 2.184 242 N HA 0.248 5.001 4.740 0.022 0.000 0.234 242 N C 0.820 176.319 175.510 -0.018 0.000 1.282 242 N CA 0.169 53.210 53.050 -0.014 0.000 0.877 242 N CB 0.978 39.453 38.487 -0.020 0.000 1.184 242 N HN 0.499 nan 8.380 nan 0.000 0.510 243 G N -0.227 108.569 108.800 -0.007 0.000 2.225 243 G HA2 -0.014 3.959 3.960 0.022 0.000 0.267 243 G HA3 -0.014 3.959 3.960 0.022 0.000 0.267 243 G C 0.991 175.884 174.900 -0.012 0.000 1.024 243 G CA 0.622 45.719 45.100 -0.005 0.000 0.784 243 G HN 1.511 nan 8.290 nan 0.000 0.507 244 G N -1.477 107.313 108.800 -0.017 0.000 2.176 244 G HA2 -0.305 3.668 3.960 0.022 0.000 0.253 244 G HA3 -0.305 3.668 3.960 0.022 0.000 0.253 244 G C 1.112 175.997 174.900 -0.025 0.000 0.979 244 G CA 1.201 46.287 45.100 -0.023 0.000 0.641 244 G HN 1.125 nan 8.290 nan 0.000 0.530 245 M N -0.337 119.247 119.600 -0.026 0.000 2.159 245 M HA 0.048 4.541 4.480 0.022 0.000 0.263 245 M C 0.941 177.260 176.300 0.031 0.000 1.063 245 M CA 1.503 56.783 55.300 -0.033 0.000 1.110 245 M CB 0.044 32.579 32.600 -0.108 0.000 1.374 245 M HN 0.403 nan 8.290 nan 0.000 0.411 246 H N -0.146 118.885 119.070 -0.065 0.000 2.759 246 H HA 0.458 5.029 4.556 0.023 0.000 0.354 246 H C -1.678 173.628 175.328 -0.037 0.000 1.074 246 H CA -0.567 55.451 56.048 -0.049 0.000 1.226 246 H CB 1.253 30.983 29.762 -0.053 0.000 1.648 246 H HN 0.142 nan 8.280 nan 0.000 0.529 247 M N 2.526 121.782 119.600 -0.573 0.000 2.658 247 M HA 0.391 4.884 4.480 0.022 0.000 0.295 247 M C -0.508 175.489 176.300 -0.506 0.000 1.248 247 M CA -0.846 54.219 55.300 -0.391 0.000 0.843 247 M CB 2.559 35.040 32.600 -0.198 0.000 1.749 247 M HN 0.680 nan 8.290 nan 0.000 0.464 248 S N 0.000 115.556 115.700 -0.240 0.000 2.498 248 S HA 0.000 4.483 4.470 0.022 0.000 0.327 248 S CA 0.000 58.119 58.200 -0.134 0.000 1.107 248 S CB 0.000 63.172 63.200 -0.046 0.000 0.593 248 S HN 0.000 nan 8.310 nan 0.000 0.517