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 3gk0_1_B DATA FIRST_RESID 3 DATA SEQUENCE FFLTTPAAID LGVNIDHVAT LRNARGTAYP DPVRAALAAE DAGADAITLH DATA SEQUENCE LREDRRHIVD ADVRTLRPRV KTRMNLECAV TPEMLDIACE IRPHDACLVP DATA SEQUENCE EKRSELTTEG GLDVVGHFDA VRAACKQLAD AGVRVSLFID PDEAQIRAAH DATA SEQUENCE ETGAPVIELH TGRYADAHDA AEQQREFERI ATGVDAGIAL GLKVNAGHGL DATA SEQUENCE HYTNVQAIAA LPGIAELNIG HAIVAHAVFV GWDNAVREMK AIMVAARVAA DATA SEQUENCE LH 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 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.741 175.800 -0.099 0.000 0.967 3 F CA 0.000 57.919 58.000 -0.135 0.000 1.383 3 F CB 0.000 38.927 39.000 -0.122 0.000 1.145 4 F N 3.447 122.581 119.950 -1.361 0.000 2.678 4 F HA 0.771 5.300 4.527 0.003 0.000 0.308 4 F C -2.403 172.688 175.800 -1.182 0.000 1.118 4 F CA -1.308 55.938 58.000 -1.257 0.000 0.959 4 F CB 0.744 39.124 39.000 -1.033 0.000 1.305 4 F HN 0.315 nan 8.300 nan 0.000 0.443 5 L N 1.337 122.267 121.223 -0.488 0.000 2.357 5 L HA 0.442 4.784 4.340 0.003 0.000 0.273 5 L C 0.965 177.849 176.870 0.022 0.000 1.080 5 L CA 0.011 54.733 54.840 -0.196 0.000 0.803 5 L CB 1.505 43.504 42.059 -0.100 0.000 1.174 5 L HN 0.930 nan 8.230 nan 0.000 0.443 6 T N 0.675 115.264 114.554 0.058 0.000 3.268 6 T HA 0.092 4.444 4.350 0.003 0.000 0.244 6 T C 0.273 174.997 174.700 0.040 0.000 0.915 6 T CA -0.428 61.726 62.100 0.090 0.000 0.935 6 T CB -0.925 68.009 68.868 0.110 0.000 1.110 6 T HN 0.773 nan 8.240 nan 0.000 0.573 7 T N 1.498 116.066 114.554 0.023 0.000 2.908 7 T HA 0.152 4.504 4.350 0.003 0.000 0.301 7 T C -1.087 173.619 174.700 0.010 0.000 1.019 7 T CA -1.120 60.989 62.100 0.015 0.000 1.152 7 T CB 0.974 69.850 68.868 0.012 0.000 0.966 7 T HN 0.144 nan 8.240 nan 0.000 0.540 8 P HA 0.100 nan 4.420 nan 0.000 0.237 8 P C 1.085 178.380 177.300 -0.007 0.000 1.178 8 P CA 0.293 63.393 63.100 -0.001 0.000 0.766 8 P CB -0.177 31.523 31.700 -0.000 0.000 0.876 9 A N 0.088 122.905 122.820 -0.005 0.000 2.252 9 A HA 0.297 4.619 4.320 0.003 0.000 0.207 9 A C 2.142 179.718 177.584 -0.013 0.000 1.194 9 A CA 0.850 52.882 52.037 -0.008 0.000 0.809 9 A CB -0.844 18.154 19.000 -0.003 0.000 0.814 9 A HN 0.225 nan 8.150 nan 0.000 0.482 10 A N -0.614 122.196 122.820 -0.017 0.000 2.016 10 A HA 0.460 4.782 4.320 0.003 0.000 0.217 10 A C 0.814 178.376 177.584 -0.037 0.000 1.162 10 A CA 0.977 52.998 52.037 -0.028 0.000 0.662 10 A CB -0.054 18.925 19.000 -0.035 0.000 0.812 10 A HN 0.736 nan 8.150 nan 0.000 0.450 11 I N -0.708 119.842 120.570 -0.034 0.000 2.775 11 I HA 0.339 4.511 4.170 0.003 0.000 0.295 11 I C -2.263 173.835 176.117 -0.032 0.000 1.287 11 I CA -0.938 60.341 61.300 -0.036 0.000 1.029 11 I CB 2.071 40.046 38.000 -0.042 0.000 1.282 11 I HN -0.072 nan 8.210 nan 0.000 0.426 12 D N 6.304 126.685 120.400 -0.031 0.000 2.181 12 D HA 0.508 5.149 4.640 0.003 0.000 0.248 12 D C -1.009 175.271 176.300 -0.034 0.000 1.020 12 D CA -0.042 53.940 54.000 -0.030 0.000 0.891 12 D CB 2.444 43.228 40.800 -0.027 0.000 1.187 12 D HN 0.331 nan 8.370 nan 0.000 0.443 13 L N 0.961 122.162 121.223 -0.037 0.000 2.313 13 L HA 0.661 5.003 4.340 0.003 0.000 0.283 13 L C -0.102 176.747 176.870 -0.035 0.000 1.013 13 L CA -0.354 54.459 54.840 -0.043 0.000 0.816 13 L CB 1.615 43.639 42.059 -0.058 0.000 1.236 13 L HN 0.362 nan 8.230 nan 0.000 0.419 14 G N 4.791 113.574 108.800 -0.028 0.000 2.335 14 G HA2 0.541 4.503 3.960 0.003 0.000 0.316 14 G HA3 0.541 4.503 3.960 0.003 0.000 0.316 14 G C -1.102 173.789 174.900 -0.014 0.000 1.129 14 G CA -0.454 44.637 45.100 -0.014 0.000 0.899 14 G HN 0.501 nan 8.290 nan 0.000 0.448 15 V N 3.869 123.787 119.914 0.007 0.000 2.406 15 V HA 0.191 4.312 4.120 0.003 0.000 0.272 15 V C 0.232 176.376 176.094 0.083 0.000 1.043 15 V CA -1.195 61.124 62.300 0.033 0.000 0.915 15 V CB 1.195 33.049 31.823 0.052 0.000 0.988 15 V HN 0.753 nan 8.190 nan 0.000 0.466 16 N N 5.129 123.869 118.700 0.067 0.000 2.422 16 N HA 0.237 4.979 4.740 0.003 0.000 0.264 16 N C 0.599 176.185 175.510 0.126 0.000 1.063 16 N CA -0.389 52.700 53.050 0.065 0.000 0.959 16 N CB 1.432 39.920 38.487 0.001 0.000 1.087 16 N HN 0.773 nan 8.380 nan 0.000 0.483 17 I N -0.136 120.505 120.570 0.118 0.000 3.875 17 I HA 0.182 4.354 4.170 0.003 0.000 0.329 17 I C 0.379 176.514 176.117 0.029 0.000 1.295 17 I CA -0.303 61.058 61.300 0.102 0.000 1.129 17 I CB 0.123 38.160 38.000 0.061 0.000 1.008 17 I HN 0.139 nan 8.210 nan 0.000 0.413 18 D N 2.161 122.561 120.400 -0.001 0.000 2.154 18 D HA -0.248 4.393 4.640 0.003 0.000 0.190 18 D C 1.744 178.010 176.300 -0.057 0.000 1.003 18 D CA 2.038 55.941 54.000 -0.161 0.000 0.849 18 D CB -0.373 40.210 40.800 -0.362 0.000 0.942 18 D HN 0.532 nan 8.370 nan 0.000 0.446 19 H N -0.672 118.317 119.070 -0.135 0.000 2.547 19 H HA 0.095 4.652 4.556 0.002 0.000 0.272 19 H C 2.084 177.387 175.328 -0.041 0.000 0.989 19 H CA -0.016 56.004 56.048 -0.048 0.000 1.214 19 H CB -0.140 29.663 29.762 0.068 0.000 1.389 19 H HN -0.008 nan 8.280 nan 0.000 0.577 20 V N 0.408 120.337 119.914 0.024 0.000 2.343 20 V HA -0.251 3.871 4.120 0.003 0.000 0.247 20 V C 2.604 178.659 176.094 -0.065 0.000 1.051 20 V CA 1.652 63.902 62.300 -0.083 0.000 1.036 20 V CB -1.049 30.641 31.823 -0.222 0.000 0.654 20 V HN 0.538 nan 8.190 nan 0.000 0.451 21 A N 0.083 122.874 122.820 -0.048 0.000 1.908 21 A HA -0.250 4.071 4.320 0.003 0.000 0.218 21 A C 2.405 179.978 177.584 -0.017 0.000 1.181 21 A CA 2.605 54.627 52.037 -0.025 0.000 0.627 21 A CB -1.090 17.925 19.000 0.025 0.000 0.818 21 A HN 0.512 nan 8.150 nan 0.000 0.445 22 T N 0.017 114.548 114.554 -0.038 0.000 2.720 22 T HA -0.163 4.189 4.350 0.003 0.000 0.268 22 T C 1.804 176.481 174.700 -0.039 0.000 1.037 22 T CA 1.587 63.650 62.100 -0.061 0.000 1.144 22 T CB -0.350 68.400 68.868 -0.195 0.000 0.864 22 T HN 0.315 nan 8.240 nan 0.000 0.444 23 L N 1.169 122.375 121.223 -0.028 0.000 2.056 23 L HA 0.094 4.436 4.340 0.003 0.000 0.207 23 L C 2.516 179.375 176.870 -0.020 0.000 1.078 23 L CA 1.634 56.464 54.840 -0.018 0.000 0.749 23 L CB -0.527 41.523 42.059 -0.016 0.000 0.901 23 L HN 0.058 nan 8.230 nan 0.000 0.433 24 R N -0.646 119.836 120.500 -0.029 0.000 2.075 24 R HA -0.154 4.188 4.340 0.003 0.000 0.232 24 R C 1.838 178.121 176.300 -0.028 0.000 1.126 24 R CA 1.614 57.696 56.100 -0.030 0.000 0.963 24 R CB -0.243 30.023 30.300 -0.058 0.000 0.858 24 R HN 0.418 nan 8.270 nan 0.000 0.435 25 N N 0.807 119.491 118.700 -0.027 0.000 2.364 25 N HA -0.104 4.638 4.740 0.003 0.000 0.183 25 N C 1.332 176.831 175.510 -0.019 0.000 1.022 25 N CA 1.235 54.270 53.050 -0.025 0.000 0.883 25 N CB -0.245 38.229 38.487 -0.022 0.000 0.965 25 N HN 0.305 nan 8.380 nan 0.000 0.438 26 A N 0.020 122.831 122.820 -0.016 0.000 2.172 26 A HA -0.019 4.303 4.320 0.003 0.000 0.216 26 A C 2.207 179.787 177.584 -0.007 0.000 1.154 26 A CA 1.160 53.191 52.037 -0.011 0.000 0.701 26 A CB -0.129 18.866 19.000 -0.008 0.000 0.789 26 A HN 0.164 nan 8.150 nan 0.000 0.465 27 R N -2.550 117.947 120.500 -0.006 0.000 2.276 27 R HA 0.314 4.655 4.340 0.003 0.000 0.195 27 R C 1.346 177.645 176.300 -0.001 0.000 0.908 27 R CA 1.556 57.656 56.100 0.001 0.000 1.083 27 R CB 0.062 30.369 30.300 0.011 0.000 1.182 27 R HN 0.709 nan 8.270 nan 0.000 0.608 28 G N -0.201 108.593 108.800 -0.010 0.000 2.232 28 G HA2 -0.323 3.639 3.960 0.003 0.000 0.226 28 G HA3 -0.323 3.639 3.960 0.003 0.000 0.226 28 G C 0.435 175.324 174.900 -0.018 0.000 0.996 28 G CA 0.559 45.650 45.100 -0.015 0.000 0.626 28 G HN 0.692 nan 8.290 nan 0.000 0.509 29 T N -1.607 112.946 114.554 -0.003 0.000 2.753 29 T HA 0.661 5.013 4.350 0.003 0.000 0.309 29 T C 1.660 176.303 174.700 -0.095 0.000 1.043 29 T CA 0.692 62.793 62.100 0.002 0.000 0.964 29 T CB 1.347 70.280 68.868 0.107 0.000 1.206 29 T HN 1.421 nan 8.240 nan 0.000 0.528 30 A N -0.630 122.040 122.820 -0.250 0.000 2.251 30 A HA 0.339 4.660 4.320 0.003 0.000 0.209 30 A C -0.167 176.982 177.584 -0.726 0.000 1.187 30 A CA -0.149 51.559 52.037 -0.548 0.000 0.823 30 A CB -0.809 17.737 19.000 -0.755 0.000 0.846 30 A HN 0.728 nan 8.150 nan 0.000 0.486 31 Y N -0.046 120.228 120.300 -0.044 0.000 2.446 31 Y HA 0.468 5.020 4.550 0.003 0.000 0.345 31 Y C -2.343 173.521 175.900 -0.060 0.000 0.984 31 Y CA -2.885 55.182 58.100 -0.055 0.000 1.058 31 Y CB 1.625 40.056 38.460 -0.049 0.000 1.220 31 Y HN 0.017 nan 8.280 nan 0.000 0.455 32 P HA 0.014 nan 4.420 nan 0.000 0.275 32 P C -0.858 176.409 177.300 -0.056 0.000 1.227 32 P CA -0.189 62.938 63.100 0.045 0.000 0.781 32 P CB 1.258 32.929 31.700 -0.049 0.000 0.906 33 D N 3.732 124.099 120.400 -0.055 0.000 2.336 33 D HA 0.148 4.789 4.640 0.003 0.000 0.249 33 D C -1.545 174.668 176.300 -0.146 0.000 1.213 33 D CA -2.329 51.592 54.000 -0.131 0.000 0.870 33 D CB 0.607 41.345 40.800 -0.104 0.000 1.076 33 D HN 0.086 nan 8.370 nan 0.000 0.483 34 P HA -0.157 nan 4.420 nan 0.000 0.216 34 P C 1.530 178.771 177.300 -0.099 0.000 1.150 34 P CA 0.475 63.496 63.100 -0.133 0.000 0.837 34 P CB 0.324 31.977 31.700 -0.078 0.000 0.786 35 V N 0.067 119.937 119.914 -0.072 0.000 2.343 35 V HA -0.230 3.891 4.120 0.003 0.000 0.247 35 V C 2.708 178.783 176.094 -0.032 0.000 1.051 35 V CA 1.857 64.134 62.300 -0.038 0.000 1.036 35 V CB -0.958 30.845 31.823 -0.034 0.000 0.654 35 V HN 0.090 nan 8.190 nan 0.000 0.451 36 R N 0.124 120.592 120.500 -0.054 0.000 2.092 36 R HA -0.126 4.216 4.340 0.003 0.000 0.231 36 R C 2.318 178.575 176.300 -0.072 0.000 1.119 36 R CA 1.502 57.578 56.100 -0.040 0.000 0.970 36 R CB -0.405 29.875 30.300 -0.032 0.000 0.864 36 R HN 0.475 nan 8.270 nan 0.000 0.440 37 A N 1.053 123.752 122.820 -0.202 0.000 1.883 37 A HA -0.171 4.151 4.320 0.003 0.000 0.217 37 A C 2.399 180.013 177.584 0.051 0.000 1.186 37 A CA 1.917 53.709 52.037 -0.407 0.000 0.624 37 A CB -0.936 17.623 19.000 -0.735 0.000 0.822 37 A HN 0.545 nan 8.150 nan 0.000 0.444 38 A N -0.365 122.491 122.820 0.060 0.000 1.883 38 A HA -0.094 4.228 4.320 0.003 0.000 0.217 38 A C 2.206 179.878 177.584 0.147 0.000 1.186 38 A CA 1.657 53.779 52.037 0.142 0.000 0.624 38 A CB -0.652 18.395 19.000 0.079 0.000 0.822 38 A HN 0.491 nan 8.150 nan 0.000 0.444 39 L N -1.078 120.204 121.223 0.099 0.000 2.093 39 L HA -0.145 4.196 4.340 0.003 0.000 0.208 39 L C 3.086 180.029 176.870 0.121 0.000 1.085 39 L CA 0.953 55.846 54.840 0.089 0.000 0.755 39 L CB -0.600 41.494 42.059 0.058 0.000 0.904 39 L HN 0.455 nan 8.230 nan 0.000 0.435 40 A N 0.184 123.104 122.820 0.167 0.000 1.933 40 A HA -0.133 4.189 4.320 0.003 0.000 0.218 40 A C 2.537 180.283 177.584 0.270 0.000 1.175 40 A CA 1.602 53.776 52.037 0.229 0.000 0.628 40 A CB -0.563 18.616 19.000 0.299 0.000 0.814 40 A HN 0.390 nan 8.150 nan 0.000 0.444 41 A N -0.084 122.962 122.820 0.378 0.000 1.933 41 A HA -0.171 4.151 4.320 0.003 0.000 0.218 41 A C 1.906 179.541 177.584 0.086 0.000 1.175 41 A CA 1.614 53.776 52.037 0.209 0.000 0.628 41 A CB -0.505 18.671 19.000 0.294 0.000 0.814 41 A HN 0.641 nan 8.150 nan 0.000 0.444 42 E N -0.036 120.223 120.200 0.097 0.000 2.077 42 E HA -0.188 4.164 4.350 0.003 0.000 0.193 42 E C 1.326 177.951 176.600 0.041 0.000 0.989 42 E CA 1.179 57.610 56.400 0.052 0.000 0.800 42 E CB -0.237 29.493 29.700 0.049 0.000 0.746 42 E HN 0.541 nan 8.360 nan 0.000 0.452 43 D N 0.465 120.900 120.400 0.058 0.000 2.218 43 D HA -0.110 4.532 4.640 0.003 0.000 0.204 43 D C 1.503 177.823 176.300 0.034 0.000 0.976 43 D CA 1.004 55.032 54.000 0.047 0.000 0.853 43 D CB -0.087 40.750 40.800 0.061 0.000 0.939 43 D HN 0.147 nan 8.370 nan 0.000 0.481 44 A N -0.449 122.388 122.820 0.028 0.000 2.251 44 A HA 0.449 4.771 4.320 0.003 0.000 0.209 44 A C 1.674 179.247 177.584 -0.019 0.000 1.187 44 A CA 0.917 52.952 52.037 -0.004 0.000 0.823 44 A CB -0.003 18.970 19.000 -0.046 0.000 0.846 44 A HN 0.242 nan 8.150 nan 0.000 0.486 45 G N -2.099 106.696 108.800 -0.009 0.000 2.163 45 G HA2 0.159 4.121 3.960 0.003 0.000 0.213 45 G HA3 0.159 4.121 3.960 0.003 0.000 0.213 45 G C 0.370 175.256 174.900 -0.022 0.000 0.991 45 G CA 0.036 45.128 45.100 -0.013 0.000 0.653 45 G HN 1.501 nan 8.290 nan 0.000 0.518 46 A N 0.325 123.131 122.820 -0.024 0.000 2.477 46 A HA 0.520 4.841 4.320 0.003 0.000 0.246 46 A C 1.083 178.656 177.584 -0.018 0.000 1.078 46 A CA 0.828 52.851 52.037 -0.025 0.000 0.770 46 A CB 0.267 19.259 19.000 -0.012 0.000 1.011 46 A HN 0.283 nan 8.150 nan 0.000 0.494 47 D N 0.687 121.072 120.400 -0.025 0.000 2.354 47 D HA 0.328 4.969 4.640 0.003 0.000 0.209 47 D C 0.480 176.755 176.300 -0.042 0.000 1.015 47 D CA 1.392 55.373 54.000 -0.032 0.000 0.867 47 D CB 0.367 41.148 40.800 -0.032 0.000 0.933 47 D HN 0.704 nan 8.370 nan 0.000 0.520 48 A N 0.513 123.316 122.820 -0.027 0.000 2.605 48 A HA 0.484 4.806 4.320 0.003 0.000 0.294 48 A C -1.706 175.883 177.584 0.009 0.000 1.062 48 A CA -0.619 51.403 52.037 -0.025 0.000 0.682 48 A CB 1.457 20.440 19.000 -0.028 0.000 1.278 48 A HN -0.068 nan 8.150 nan 0.000 0.410 49 I N 1.719 122.305 120.570 0.026 0.000 2.354 49 I HA 0.533 4.705 4.170 0.003 0.000 0.292 49 I C 0.073 176.223 176.117 0.055 0.000 0.989 49 I CA -0.067 61.267 61.300 0.057 0.000 1.188 49 I CB 1.218 39.262 38.000 0.073 0.000 1.342 49 I HN 0.625 nan 8.210 nan 0.000 0.457 50 T N 7.797 122.385 114.554 0.057 0.000 2.823 50 T HA 0.808 5.160 4.350 0.003 0.000 0.279 50 T C -0.234 174.504 174.700 0.062 0.000 0.998 50 T CA -0.603 61.525 62.100 0.047 0.000 0.994 50 T CB 1.658 70.540 68.868 0.023 0.000 0.960 50 T HN 0.525 nan 8.240 nan 0.000 0.448 51 L N 0.807 122.074 121.223 0.072 0.000 2.513 51 L HA 0.562 4.904 4.340 0.003 0.000 0.261 51 L C -1.123 175.849 176.870 0.169 0.000 0.945 51 L CA -0.999 53.903 54.840 0.104 0.000 0.848 51 L CB 2.263 44.376 42.059 0.090 0.000 1.334 51 L HN 0.763 nan 8.230 nan 0.000 0.407 52 H N 4.529 123.657 119.070 0.098 0.000 2.661 52 H HA 0.363 4.921 4.556 0.003 0.000 0.290 52 H C -1.085 174.340 175.328 0.162 0.000 1.082 52 H CA -0.782 55.341 56.048 0.125 0.000 1.234 52 H CB 1.698 31.547 29.762 0.145 0.000 1.387 52 H HN 0.705 nan 8.280 nan 0.000 0.476 53 L N 7.238 128.591 121.223 0.217 0.000 2.401 53 L HA 0.220 4.561 4.340 0.003 0.000 0.283 53 L C -0.019 176.811 176.870 -0.066 0.000 1.151 53 L CA -0.207 54.658 54.840 0.042 0.000 0.942 53 L CB -0.369 41.723 42.059 0.054 0.000 1.283 53 L HN 0.714 nan 8.230 nan 0.000 0.442 54 R N 2.163 122.451 120.500 -0.353 0.000 2.641 54 R HA -0.054 4.288 4.340 0.003 0.000 0.269 54 R C 0.971 177.168 176.300 -0.172 0.000 1.074 54 R CA -0.153 55.720 56.100 -0.379 0.000 1.133 54 R CB 0.774 30.736 30.300 -0.563 0.000 1.029 54 R HN 0.545 nan 8.270 nan 0.000 0.488 55 E N 1.399 121.541 120.200 -0.097 0.000 2.118 55 E HA -0.238 4.113 4.350 0.003 0.000 0.195 55 E C 0.838 177.389 176.600 -0.083 0.000 0.992 55 E CA 2.042 58.405 56.400 -0.063 0.000 0.804 55 E CB 0.096 29.776 29.700 -0.034 0.000 0.741 55 E HN 0.673 nan 8.360 nan 0.000 0.458 56 D N -0.617 119.716 120.400 -0.112 0.000 2.349 56 D HA -0.100 4.542 4.640 0.003 0.000 0.224 56 D C -0.058 176.159 176.300 -0.138 0.000 1.029 56 D CA 0.050 53.985 54.000 -0.109 0.000 0.879 56 D CB 0.028 40.767 40.800 -0.101 0.000 0.906 56 D HN 0.005 nan 8.370 nan 0.000 0.528 57 R N -1.379 119.015 120.500 -0.177 0.000 3.516 57 R HA -0.230 4.112 4.340 0.003 0.000 0.271 57 R C 1.537 177.712 176.300 -0.209 0.000 1.098 57 R CA 1.003 56.994 56.100 -0.181 0.000 0.732 57 R CB -3.184 27.052 30.300 -0.107 0.000 1.152 57 R HN 0.563 nan 8.270 nan 0.000 0.455 58 R N 0.742 121.057 120.500 -0.308 0.000 2.115 58 R HA -0.156 4.185 4.340 0.003 0.000 0.230 58 R C 1.804 177.988 176.300 -0.194 0.000 1.111 58 R CA 2.328 58.277 56.100 -0.251 0.000 0.976 58 R CB -0.724 29.420 30.300 -0.259 0.000 0.870 58 R HN 0.882 nan 8.270 nan 0.000 0.445 59 H N -2.740 116.271 119.070 -0.097 0.000 2.654 59 H HA 0.416 4.973 4.556 0.003 0.000 0.170 59 H C 0.707 175.994 175.328 -0.068 0.000 1.045 59 H CA -0.409 55.588 56.048 -0.085 0.000 1.178 59 H CB -0.191 29.516 29.762 -0.091 0.000 1.162 59 H HN 0.137 nan 8.280 nan 0.000 0.399 60 I N 3.796 124.579 120.570 0.355 0.000 2.634 60 I HA 0.231 4.403 4.170 0.003 0.000 0.284 60 I C 0.457 176.585 176.117 0.019 0.000 1.124 60 I CA -0.266 61.135 61.300 0.169 0.000 1.417 60 I CB 1.233 39.367 38.000 0.222 0.000 1.396 60 I HN 0.409 nan 8.210 nan 0.000 0.571 61 V N 2.257 122.172 119.914 0.002 0.000 3.126 61 V HA 0.502 4.624 4.120 0.003 0.000 0.314 61 V C 0.394 176.479 176.094 -0.016 0.000 1.138 61 V CA -0.712 61.573 62.300 -0.025 0.000 1.034 61 V CB 1.661 33.464 31.823 -0.034 0.000 1.075 61 V HN 0.670 nan 8.190 nan 0.000 0.442 62 D N 1.607 121.994 120.400 -0.021 0.000 2.144 62 D HA -0.058 4.584 4.640 0.003 0.000 0.199 62 D C 2.090 178.382 176.300 -0.013 0.000 0.984 62 D CA 2.174 56.165 54.000 -0.014 0.000 0.834 62 D CB -0.172 40.618 40.800 -0.017 0.000 0.955 62 D HN 0.859 nan 8.370 nan 0.000 0.465 63 A N 1.049 123.857 122.820 -0.019 0.000 1.908 63 A HA -0.235 4.086 4.320 0.003 0.000 0.218 63 A C 1.757 179.330 177.584 -0.020 0.000 1.181 63 A CA 1.758 53.782 52.037 -0.022 0.000 0.627 63 A CB -0.501 18.481 19.000 -0.031 0.000 0.818 63 A HN 0.063 nan 8.150 nan 0.000 0.445 64 D N -0.095 120.294 120.400 -0.019 0.000 2.092 64 D HA -0.136 4.506 4.640 0.003 0.000 0.193 64 D C 2.131 178.432 176.300 0.001 0.000 0.994 64 D CA 1.794 55.786 54.000 -0.013 0.000 0.828 64 D CB -0.636 40.161 40.800 -0.005 0.000 0.963 64 D HN 0.236 nan 8.370 nan 0.000 0.450 65 V N 1.037 120.957 119.914 0.009 0.000 2.343 65 V HA -0.228 3.894 4.120 0.003 0.000 0.247 65 V C 2.491 178.592 176.094 0.012 0.000 1.051 65 V CA 1.644 63.955 62.300 0.019 0.000 1.036 65 V CB -0.422 31.414 31.823 0.022 0.000 0.654 65 V HN 0.121 nan 8.190 nan 0.000 0.451 66 R N 0.215 120.717 120.500 0.003 0.000 2.090 66 R HA -0.087 4.255 4.340 0.003 0.000 0.228 66 R C 2.400 178.700 176.300 0.000 0.000 1.110 66 R CA 1.794 57.894 56.100 -0.000 0.000 0.973 66 R CB -0.574 29.723 30.300 -0.005 0.000 0.869 66 R HN 0.697 nan 8.270 nan 0.000 0.440 67 T N 0.174 114.726 114.554 -0.003 0.000 2.985 67 T HA -0.047 4.305 4.350 0.003 0.000 0.266 67 T C 1.716 176.420 174.700 0.006 0.000 1.076 67 T CA 0.421 62.520 62.100 -0.002 0.000 1.135 67 T CB -0.078 68.783 68.868 -0.011 0.000 0.890 67 T HN 0.010 nan 8.240 nan 0.000 0.480 68 L N 1.351 122.581 121.223 0.011 0.000 2.109 68 L HA 0.239 4.581 4.340 0.003 0.000 0.207 68 L C 2.618 179.508 176.870 0.035 0.000 1.086 68 L CA 1.388 56.241 54.840 0.023 0.000 0.760 68 L CB -0.767 41.309 42.059 0.027 0.000 0.910 68 L HN 0.060 nan 8.230 nan 0.000 0.437 69 R N 0.749 121.267 120.500 0.031 0.000 2.091 69 R HA -0.090 4.252 4.340 0.003 0.000 0.238 69 R C -0.787 175.535 176.300 0.037 0.000 1.136 69 R CA 1.996 58.118 56.100 0.036 0.000 0.959 69 R CB -1.824 28.485 30.300 0.015 0.000 0.856 69 R HN 0.340 nan 8.270 nan 0.000 0.437 70 P HA 0.005 nan 4.420 nan 0.000 0.241 70 P C 0.056 177.377 177.300 0.034 0.000 1.191 70 P CA 0.810 63.924 63.100 0.024 0.000 0.771 70 P CB 0.243 31.951 31.700 0.013 0.000 0.929 71 R N -0.654 119.869 120.500 0.038 0.000 2.254 71 R HA 0.166 4.508 4.340 0.003 0.000 0.193 71 R C 0.618 176.947 176.300 0.049 0.000 0.929 71 R CA -0.035 56.088 56.100 0.038 0.000 1.038 71 R CB -0.523 29.796 30.300 0.030 0.000 1.009 71 R HN 0.066 nan 8.270 nan 0.000 0.512 72 V N 2.630 122.583 119.914 0.065 0.000 2.584 72 V HA -0.132 3.989 4.120 0.003 0.000 0.303 72 V C 1.576 177.708 176.094 0.064 0.000 1.035 72 V CA 0.820 63.163 62.300 0.073 0.000 1.172 72 V CB 1.164 33.053 31.823 0.111 0.000 0.896 72 V HN 0.128 nan 8.190 nan 0.000 0.486 73 K N 2.583 123.006 120.400 0.038 0.000 2.323 73 K HA 0.022 4.344 4.320 0.003 0.000 0.197 73 K C 1.464 178.059 176.600 -0.009 0.000 1.043 73 K CA 1.025 57.327 56.287 0.024 0.000 0.997 73 K CB 0.443 32.957 32.500 0.023 0.000 0.807 73 K HN 1.088 nan 8.250 nan 0.000 0.497 74 T N -2.064 112.466 114.554 -0.041 0.000 2.435 74 T HA 0.450 4.802 4.350 0.003 0.000 0.177 74 T C 0.409 174.935 174.700 -0.290 0.000 0.716 74 T CA -0.478 61.556 62.100 -0.110 0.000 1.523 74 T CB 0.266 69.091 68.868 -0.072 0.000 2.878 74 T HN 0.104 nan 8.240 nan 0.000 0.405 75 R N 0.083 120.412 120.500 -0.286 0.000 2.686 75 R HA 0.551 4.892 4.340 0.003 0.000 0.283 75 R C -1.248 174.997 176.300 -0.092 0.000 0.978 75 R CA -0.647 55.164 56.100 -0.482 0.000 0.897 75 R CB 2.420 32.510 30.300 -0.350 0.000 1.192 75 R HN 0.552 nan 8.270 nan 0.000 0.457 76 M N 2.587 122.282 119.600 0.159 0.000 2.157 76 M HA 0.277 4.759 4.480 0.003 0.000 0.354 76 M C -0.937 175.445 176.300 0.138 0.000 1.170 76 M CA -0.448 54.951 55.300 0.166 0.000 1.060 76 M CB 0.993 33.709 32.600 0.193 0.000 1.615 76 M HN 0.395 nan 8.290 nan 0.000 0.460 77 N N 5.878 124.625 118.700 0.077 0.000 2.558 77 N HA 0.309 5.051 4.740 0.003 0.000 0.242 77 N C -1.917 173.621 175.510 0.047 0.000 0.979 77 N CA -0.374 52.710 53.050 0.056 0.000 0.931 77 N CB 0.892 39.398 38.487 0.032 0.000 1.122 77 N HN 0.830 nan 8.380 nan 0.000 0.508 78 L N 2.745 123.996 121.223 0.046 0.000 2.260 78 L HA 0.348 4.690 4.340 0.003 0.000 0.289 78 L C -0.101 176.782 176.870 0.021 0.000 1.057 78 L CA -0.382 54.486 54.840 0.045 0.000 0.811 78 L CB 0.513 42.598 42.059 0.044 0.000 1.184 78 L HN 0.522 nan 8.230 nan 0.000 0.429 79 E N 4.503 124.712 120.200 0.016 0.000 2.227 79 E HA 0.398 4.750 4.350 0.003 0.000 0.282 79 E C -0.744 175.861 176.600 0.008 0.000 1.015 79 E CA -0.473 55.877 56.400 -0.084 0.000 0.823 79 E CB 1.465 31.000 29.700 -0.275 0.000 1.081 79 E HN 0.657 nan 8.360 nan 0.000 0.396 80 C N -0.116 119.162 119.300 -0.037 0.000 3.285 80 C HA 0.803 5.265 4.460 0.003 0.000 0.325 80 C C 0.194 175.192 174.990 0.013 0.000 1.304 80 C CA -1.108 57.946 59.018 0.059 0.000 1.319 80 C CB 0.276 28.052 27.740 0.061 0.000 1.640 80 C HN 0.852 nan 8.230 nan 0.000 0.477 81 A N 0.773 123.627 122.820 0.057 0.000 2.346 81 A HA 0.570 4.891 4.320 0.003 0.000 0.252 81 A C 0.256 177.839 177.584 -0.001 0.000 1.089 81 A CA -0.248 51.804 52.037 0.024 0.000 0.797 81 A CB -0.016 19.006 19.000 0.036 0.000 1.047 81 A HN 1.712 nan 8.150 nan 0.000 0.494 82 V N 2.314 122.216 119.914 -0.020 0.000 2.008 82 V HA 0.242 4.363 4.120 0.003 0.000 0.262 82 V C 0.632 176.716 176.094 -0.018 0.000 1.580 82 V CA 0.591 62.877 62.300 -0.024 0.000 1.515 82 V CB -1.299 30.500 31.823 -0.040 0.000 1.474 82 V HN 0.974 nan 8.190 nan 0.000 0.504 83 T N 0.018 114.567 114.554 -0.008 0.000 2.908 83 T HA 0.517 4.869 4.350 0.003 0.000 0.290 83 T C -1.974 172.724 174.700 -0.003 0.000 1.034 83 T CA -2.187 59.911 62.100 -0.004 0.000 1.010 83 T CB 2.585 71.451 68.868 -0.002 0.000 1.068 83 T HN 0.111 nan 8.240 nan 0.000 0.481 84 P HA -0.162 nan 4.420 nan 0.000 0.216 84 P C 1.584 178.881 177.300 -0.004 0.000 1.150 84 P CA 1.169 64.267 63.100 -0.004 0.000 0.843 84 P CB 0.160 31.859 31.700 -0.002 0.000 0.787 85 E N -0.992 119.206 120.200 -0.004 0.000 2.076 85 E HA -0.087 4.265 4.350 0.003 0.000 0.190 85 E C 1.770 178.368 176.600 -0.003 0.000 0.979 85 E CA 1.192 57.589 56.400 -0.004 0.000 0.807 85 E CB -1.143 28.554 29.700 -0.006 0.000 0.761 85 E HN 0.186 nan 8.360 nan 0.000 0.454 86 M N 0.907 120.506 119.600 -0.001 0.000 2.175 86 M HA 0.046 4.528 4.480 0.003 0.000 0.264 86 M C 2.609 178.911 176.300 0.003 0.000 1.063 86 M CA 0.908 56.211 55.300 0.004 0.000 1.119 86 M CB -1.028 31.580 32.600 0.013 0.000 1.377 86 M HN 0.073 nan 8.290 nan 0.000 0.415 87 L N 0.034 121.257 121.223 -0.001 0.000 2.083 87 L HA -0.244 4.098 4.340 0.003 0.000 0.209 87 L C 2.095 178.961 176.870 -0.006 0.000 1.083 87 L CA 1.004 55.841 54.840 -0.005 0.000 0.752 87 L CB -0.781 41.272 42.059 -0.009 0.000 0.899 87 L HN 0.265 nan 8.230 nan 0.000 0.433 88 D N 0.218 120.615 120.400 -0.006 0.000 2.117 88 D HA -0.152 4.490 4.640 0.003 0.000 0.197 88 D C 2.296 178.592 176.300 -0.007 0.000 0.987 88 D CA 1.271 55.266 54.000 -0.007 0.000 0.829 88 D CB -0.057 40.739 40.800 -0.007 0.000 0.961 88 D HN 0.334 nan 8.370 nan 0.000 0.460 89 I N 1.296 121.863 120.570 -0.005 0.000 2.179 89 I HA -0.266 3.906 4.170 0.003 0.000 0.242 89 I C 2.545 178.660 176.117 -0.003 0.000 1.088 89 I CA 1.058 62.356 61.300 -0.003 0.000 1.357 89 I CB -0.258 37.742 38.000 -0.000 0.000 1.051 89 I HN -0.079 nan 8.210 nan 0.000 0.409 90 A N -0.004 122.816 122.820 -0.001 0.000 1.908 90 A HA -0.259 4.063 4.320 0.003 0.000 0.218 90 A C 2.418 179.996 177.584 -0.010 0.000 1.181 90 A CA 2.068 54.103 52.037 -0.002 0.000 0.627 90 A CB -1.273 17.727 19.000 0.001 0.000 0.818 90 A HN 0.574 nan 8.150 nan 0.000 0.445 91 C N -1.022 118.271 119.300 -0.012 0.000 2.435 91 C HA -0.031 4.431 4.460 0.003 0.000 0.279 91 C C 2.612 177.590 174.990 -0.019 0.000 1.321 91 C CA 1.026 60.034 59.018 -0.016 0.000 1.752 91 C CB -1.036 26.695 27.740 -0.015 0.000 1.959 91 C HN 0.743 nan 8.230 nan 0.000 0.500 92 E N 0.845 121.036 120.200 -0.016 0.000 2.046 92 E HA -0.096 4.256 4.350 0.003 0.000 0.190 92 E C 2.024 178.612 176.600 -0.021 0.000 0.982 92 E CA 0.962 57.352 56.400 -0.017 0.000 0.800 92 E CB -0.089 29.603 29.700 -0.013 0.000 0.756 92 E HN 0.603 nan 8.360 nan 0.000 0.449 93 I N 0.468 121.027 120.570 -0.018 0.000 2.286 93 I HA -0.191 3.981 4.170 0.003 0.000 0.248 93 I C 0.519 176.612 176.117 -0.041 0.000 1.115 93 I CA 0.783 62.070 61.300 -0.022 0.000 1.392 93 I CB -0.196 37.798 38.000 -0.009 0.000 1.065 93 I HN 0.134 nan 8.210 nan 0.000 0.418 94 R N -0.390 120.084 120.500 -0.044 0.000 3.209 94 R HA -0.116 4.226 4.340 0.003 0.000 0.252 94 R C -2.368 173.863 176.300 -0.113 0.000 0.958 94 R CA -0.302 55.755 56.100 -0.071 0.000 0.651 94 R CB -1.880 28.370 30.300 -0.083 0.000 1.142 94 R HN 0.309 nan 8.270 nan 0.000 0.441 95 P HA -0.016 nan 4.420 nan 0.000 0.272 95 P C 0.247 177.513 177.300 -0.057 0.000 1.230 95 P CA 0.050 63.123 63.100 -0.045 0.000 0.788 95 P CB 0.490 32.209 31.700 0.031 0.000 0.949 96 H N -1.188 117.887 119.070 0.008 0.000 2.387 96 H HA 0.018 4.575 4.556 0.003 0.000 0.299 96 H C 0.542 175.873 175.328 0.005 0.000 1.090 96 H CA 1.476 57.528 56.048 0.007 0.000 1.332 96 H CB 0.013 29.780 29.762 0.008 0.000 1.386 96 H HN 0.438 nan 8.280 nan 0.000 0.516 97 D N -0.824 119.663 120.400 0.145 0.000 2.490 97 D HA 0.624 5.266 4.640 0.003 0.000 0.232 97 D C -0.737 175.593 176.300 0.050 0.000 1.053 97 D CA -0.485 53.560 54.000 0.076 0.000 0.914 97 D CB 2.580 43.417 40.800 0.063 0.000 1.431 97 D HN 0.220 nan 8.370 nan 0.000 0.483 98 A N 0.490 123.327 122.820 0.029 0.000 2.486 98 A HA 0.531 4.852 4.320 0.003 0.000 0.300 98 A C -1.289 176.298 177.584 0.005 0.000 1.048 98 A CA -0.596 51.450 52.037 0.015 0.000 0.696 98 A CB 1.683 20.687 19.000 0.008 0.000 1.278 98 A HN 0.594 nan 8.150 nan 0.000 0.405 99 C N 3.961 123.254 119.300 -0.012 0.000 2.301 99 C HA 0.657 5.119 4.460 0.003 0.000 0.323 99 C C -0.398 174.567 174.990 -0.042 0.000 1.265 99 C CA -0.669 58.339 59.018 -0.017 0.000 1.503 99 C CB -1.069 26.652 27.740 -0.031 0.000 2.195 99 C HN 0.746 nan 8.230 nan 0.000 0.477 100 L N 7.298 128.514 121.223 -0.011 0.000 2.313 100 L HA 0.550 4.892 4.340 0.003 0.000 0.282 100 L C 0.275 177.143 176.870 -0.003 0.000 1.092 100 L CA -0.037 54.793 54.840 -0.017 0.000 0.831 100 L CB 0.642 42.697 42.059 -0.007 0.000 1.159 100 L HN 0.622 nan 8.230 nan 0.000 0.442 101 V N 1.981 121.861 119.914 -0.058 0.000 2.914 101 V HA 0.731 4.853 4.120 0.003 0.000 0.314 101 V C -2.619 173.464 176.094 -0.017 0.000 1.084 101 V CA -2.191 60.068 62.300 -0.068 0.000 0.963 101 V CB 1.927 33.543 31.823 -0.345 0.000 1.025 101 V HN 0.514 nan 8.190 nan 0.000 0.432 102 P HA 0.564 nan 4.420 nan 0.000 0.286 102 P C -0.476 176.856 177.300 0.054 0.000 1.261 102 P CA -0.101 63.019 63.100 0.033 0.000 0.821 102 P CB 2.623 34.360 31.700 0.061 0.000 1.013 103 E N 0.568 120.794 120.200 0.044 0.000 2.713 103 E HA 0.095 4.447 4.350 0.003 0.000 0.201 103 E C -0.031 176.592 176.600 0.038 0.000 0.935 103 E CA -0.044 56.393 56.400 0.063 0.000 1.273 103 E CB 0.230 29.971 29.700 0.067 0.000 1.221 103 E HN 0.398 nan 8.360 nan 0.000 0.547 104 K N 1.377 121.787 120.400 0.017 0.000 2.237 104 K HA 0.158 4.480 4.320 0.003 0.000 0.270 104 K C 0.733 177.346 176.600 0.021 0.000 1.015 104 K CA -0.203 56.093 56.287 0.015 0.000 0.949 104 K CB 0.979 33.483 32.500 0.006 0.000 0.976 104 K HN -0.115 nan 8.250 nan 0.000 0.472 105 R N 1.591 122.110 120.500 0.031 0.000 2.120 105 R HA -0.129 4.213 4.340 0.003 0.000 0.234 105 R C 1.650 177.979 176.300 0.050 0.000 1.123 105 R CA 2.132 58.257 56.100 0.041 0.000 0.975 105 R CB -0.559 29.765 30.300 0.041 0.000 0.866 105 R HN 0.745 nan 8.270 nan 0.000 0.446 106 S N -0.559 115.173 115.700 0.054 0.000 2.507 106 S HA -0.072 4.400 4.470 0.003 0.000 0.235 106 S C 1.248 175.915 174.600 0.112 0.000 0.988 106 S CA 1.073 59.330 58.200 0.096 0.000 0.944 106 S CB -0.152 63.111 63.200 0.105 0.000 0.762 106 S HN 0.519 nan 8.310 nan 0.000 0.526 107 E N 0.290 120.478 120.200 -0.020 0.000 2.472 107 E HA 0.256 4.607 4.350 0.003 0.000 0.196 107 E C 0.076 176.640 176.600 -0.061 0.000 1.033 107 E CA -0.073 56.203 56.400 -0.206 0.000 0.886 107 E CB 0.173 29.739 29.700 -0.224 0.000 0.944 107 E HN 0.681 nan 8.360 nan 0.000 0.492 108 L N -2.097 119.144 121.223 0.031 0.000 2.279 108 L HA 0.575 4.917 4.340 0.003 0.000 0.262 108 L C 0.226 177.137 176.870 0.069 0.000 1.019 108 L CA -1.140 53.736 54.840 0.059 0.000 0.823 108 L CB 1.008 43.112 42.059 0.075 0.000 1.358 108 L HN -0.240 nan 8.230 nan 0.000 0.432 109 T N -3.729 110.860 114.554 0.059 0.000 2.847 109 T HA 0.309 4.661 4.350 0.003 0.000 0.279 109 T C 1.268 175.988 174.700 0.034 0.000 0.984 109 T CA 0.125 62.250 62.100 0.041 0.000 0.988 109 T CB 0.914 69.793 68.868 0.018 0.000 1.040 109 T HN 0.931 nan 8.240 nan 0.000 0.528 110 T N -2.043 112.522 114.554 0.018 0.000 2.849 110 T HA -0.153 4.199 4.350 0.003 0.000 0.270 110 T C 1.559 176.255 174.700 -0.006 0.000 1.066 110 T CA 1.559 63.665 62.100 0.011 0.000 1.130 110 T CB -0.546 68.324 68.868 0.003 0.000 0.864 110 T HN 0.826 nan 8.240 nan 0.000 0.481 111 E N 1.224 121.405 120.200 -0.031 0.000 2.170 111 E HA 0.195 4.547 4.350 0.003 0.000 0.191 111 E C 1.739 178.302 176.600 -0.062 0.000 0.981 111 E CA 0.744 57.088 56.400 -0.094 0.000 0.830 111 E CB -0.307 29.302 29.700 -0.151 0.000 0.775 111 E HN 0.664 nan 8.360 nan 0.000 0.470 112 G N -0.163 108.671 108.800 0.057 0.000 2.318 112 G HA2 -0.149 3.812 3.960 0.003 0.000 0.172 112 G HA3 -0.149 3.812 3.960 0.003 0.000 0.172 112 G C 0.417 175.463 174.900 0.244 0.000 1.002 112 G CA -0.182 45.042 45.100 0.206 0.000 0.697 112 G HN 0.531 nan 8.290 nan 0.000 0.483 113 G N -0.151 108.718 108.800 0.115 0.000 2.599 113 G HA2 0.540 4.502 3.960 0.003 0.000 0.264 113 G HA3 0.540 4.502 3.960 0.003 0.000 0.264 113 G C 0.451 175.376 174.900 0.041 0.000 1.200 113 G CA -0.593 44.473 45.100 -0.057 0.000 0.896 113 G HN 0.613 nan 8.290 nan 0.000 0.536 114 L N 0.366 121.620 121.223 0.052 0.000 2.540 114 L HA -0.024 4.318 4.340 0.003 0.000 0.276 114 L C 0.286 177.186 176.870 0.049 0.000 1.212 114 L CA -0.112 54.758 54.840 0.050 0.000 0.893 114 L CB 0.577 42.665 42.059 0.048 0.000 1.138 114 L HN 0.489 nan 8.230 nan 0.000 0.491 115 D N 3.417 123.866 120.400 0.082 0.000 2.517 115 D HA 0.088 4.730 4.640 0.003 0.000 0.220 115 D C 0.901 177.319 176.300 0.197 0.000 1.158 115 D CA -0.169 53.916 54.000 0.142 0.000 0.992 115 D CB 0.796 41.719 40.800 0.205 0.000 1.058 115 D HN 0.237 nan 8.370 nan 0.000 0.516 116 V N 2.945 122.940 119.914 0.136 0.000 2.358 116 V HA -0.198 3.923 4.120 0.003 0.000 0.246 116 V C 2.537 178.765 176.094 0.223 0.000 1.047 116 V CA 0.863 63.261 62.300 0.163 0.000 1.035 116 V CB -0.273 31.625 31.823 0.125 0.000 0.658 116 V HN 0.410 nan 8.190 nan 0.000 0.452 117 V N 1.182 121.192 119.914 0.160 0.000 2.250 117 V HA -0.295 3.826 4.120 0.003 0.000 0.250 117 V C 2.541 178.695 176.094 0.100 0.000 1.060 117 V CA 2.543 64.911 62.300 0.114 0.000 1.030 117 V CB -1.270 30.581 31.823 0.048 0.000 0.643 117 V HN 0.633 nan 8.190 nan 0.000 0.445 118 G N -2.232 106.619 108.800 0.086 0.000 2.572 118 G HA2 -0.113 3.848 3.960 0.003 0.000 0.216 118 G HA3 -0.113 3.848 3.960 0.003 0.000 0.216 118 G C 0.951 175.698 174.900 -0.256 0.000 1.133 118 G CA 0.332 45.397 45.100 -0.059 0.000 0.791 118 G HN 0.676 nan 8.290 nan 0.000 0.538 119 H N -1.198 117.929 119.070 0.096 0.000 2.549 119 H HA 0.181 4.738 4.556 0.003 0.000 0.253 119 H C 0.862 176.248 175.328 0.096 0.000 1.170 119 H CA -0.862 55.234 56.048 0.079 0.000 0.943 119 H CB 0.139 29.928 29.762 0.044 0.000 1.849 119 H HN 0.248 nan 8.280 nan 0.000 0.603 120 F N 2.513 122.498 119.950 0.058 0.000 2.063 120 F HA -0.270 4.258 4.527 0.003 0.000 0.298 120 F C 1.812 177.632 175.800 0.034 0.000 1.109 120 F CA 1.864 59.887 58.000 0.038 0.000 1.212 120 F CB 0.223 39.230 39.000 0.011 0.000 0.973 120 F HN 0.125 nan 8.300 nan 0.000 0.480 121 D N 0.253 120.720 120.400 0.111 0.000 2.097 121 D HA -0.166 4.476 4.640 0.003 0.000 0.195 121 D C 2.403 178.666 176.300 -0.061 0.000 0.989 121 D CA 1.517 55.525 54.000 0.013 0.000 0.827 121 D CB -0.735 40.116 40.800 0.085 0.000 0.966 121 D HN 0.401 nan 8.370 nan 0.000 0.456 122 A N 0.988 123.809 122.820 0.002 0.000 1.865 122 A HA -0.163 4.158 4.320 0.003 0.000 0.217 122 A C 2.603 180.155 177.584 -0.054 0.000 1.191 122 A CA 1.526 53.562 52.037 -0.001 0.000 0.623 122 A CB -0.885 18.152 19.000 0.063 0.000 0.826 122 A HN 0.146 nan 8.150 nan 0.000 0.444 123 V N 0.124 119.994 119.914 -0.074 0.000 2.343 123 V HA -0.236 3.885 4.120 0.003 0.000 0.247 123 V C 2.674 178.649 176.094 -0.199 0.000 1.051 123 V CA 2.162 64.394 62.300 -0.114 0.000 1.036 123 V CB -0.840 30.928 31.823 -0.092 0.000 0.654 123 V HN 0.604 nan 8.190 nan 0.000 0.451 124 R N 0.208 120.497 120.500 -0.352 0.000 2.096 124 R HA -0.146 4.196 4.340 0.003 0.000 0.235 124 R C 2.284 178.470 176.300 -0.190 0.000 1.127 124 R CA 1.655 57.535 56.100 -0.366 0.000 0.968 124 R CB -0.379 29.582 30.300 -0.566 0.000 0.861 124 R HN 0.500 nan 8.270 nan 0.000 0.440 125 A N 0.628 123.365 122.820 -0.140 0.000 1.898 125 A HA -0.063 4.259 4.320 0.003 0.000 0.216 125 A C 2.323 179.869 177.584 -0.064 0.000 1.181 125 A CA 1.571 53.560 52.037 -0.080 0.000 0.620 125 A CB -0.573 18.395 19.000 -0.052 0.000 0.819 125 A HN 0.488 nan 8.150 nan 0.000 0.442 126 A N -0.907 121.874 122.820 -0.065 0.000 1.902 126 A HA -0.167 4.155 4.320 0.003 0.000 0.217 126 A C 2.260 179.814 177.584 -0.050 0.000 1.181 126 A CA 1.638 53.646 52.037 -0.049 0.000 0.623 126 A CB -1.296 17.678 19.000 -0.043 0.000 0.818 126 A HN 0.601 nan 8.150 nan 0.000 0.443 127 C N -0.533 118.726 119.300 -0.069 0.000 2.411 127 C HA -0.067 4.395 4.460 0.003 0.000 0.279 127 C C 2.688 177.648 174.990 -0.051 0.000 1.288 127 C CA 1.302 60.284 59.018 -0.061 0.000 1.764 127 C CB -0.809 26.882 27.740 -0.082 0.000 1.974 127 C HN 0.612 nan 8.230 nan 0.000 0.498 128 K N 1.053 121.419 120.400 -0.056 0.000 2.044 128 K HA -0.150 4.172 4.320 0.003 0.000 0.204 128 K C 2.340 178.922 176.600 -0.031 0.000 1.049 128 K CA 1.702 57.963 56.287 -0.043 0.000 0.945 128 K CB -0.350 32.123 32.500 -0.045 0.000 0.724 128 K HN 0.757 nan 8.250 nan 0.000 0.440 129 Q N 0.277 120.059 119.800 -0.031 0.000 2.083 129 Q HA -0.098 4.244 4.340 0.003 0.000 0.198 129 Q C 2.224 178.212 176.000 -0.021 0.000 0.969 129 Q CA 1.029 56.818 55.803 -0.023 0.000 0.838 129 Q CB -0.379 28.346 28.738 -0.021 0.000 0.900 129 Q HN 0.205 nan 8.270 nan 0.000 0.436 130 L N 1.021 122.230 121.223 -0.022 0.000 1.994 130 L HA -0.176 4.166 4.340 0.003 0.000 0.208 130 L C 2.825 179.685 176.870 -0.017 0.000 1.071 130 L CA 1.236 56.065 54.840 -0.018 0.000 0.745 130 L CB -0.784 41.265 42.059 -0.017 0.000 0.892 130 L HN 0.428 nan 8.230 nan 0.000 0.431 131 A N -0.290 122.519 122.820 -0.018 0.000 1.908 131 A HA -0.265 4.057 4.320 0.003 0.000 0.218 131 A C 1.922 179.497 177.584 -0.014 0.000 1.181 131 A CA 2.137 54.165 52.037 -0.015 0.000 0.627 131 A CB -0.605 18.384 19.000 -0.018 0.000 0.818 131 A HN 0.395 nan 8.150 nan 0.000 0.445 132 D N -0.122 120.268 120.400 -0.016 0.000 2.218 132 D HA -0.013 4.629 4.640 0.003 0.000 0.204 132 D C 1.706 177.997 176.300 -0.015 0.000 0.976 132 D CA 1.336 55.328 54.000 -0.015 0.000 0.853 132 D CB -0.228 40.563 40.800 -0.015 0.000 0.939 132 D HN 0.446 nan 8.370 nan 0.000 0.481 133 A N -0.399 122.411 122.820 -0.017 0.000 2.327 133 A HA 0.448 4.770 4.320 0.003 0.000 0.228 133 A C 1.650 179.220 177.584 -0.023 0.000 1.275 133 A CA 0.741 52.766 52.037 -0.020 0.000 0.875 133 A CB -0.375 18.613 19.000 -0.021 0.000 0.925 133 A HN 0.194 nan 8.150 nan 0.000 0.493 134 G N -1.306 107.483 108.800 -0.018 0.000 2.155 134 G HA2 -0.226 3.735 3.960 0.003 0.000 0.257 134 G HA3 -0.226 3.735 3.960 0.003 0.000 0.257 134 G C 0.186 175.077 174.900 -0.014 0.000 0.983 134 G CA 0.354 45.444 45.100 -0.016 0.000 0.676 134 G HN 0.848 nan 8.290 nan 0.000 0.528 135 V N 1.200 121.106 119.914 -0.012 0.000 2.432 135 V HA 0.400 4.521 4.120 0.003 0.000 0.275 135 V C 1.156 177.255 176.094 0.008 0.000 1.043 135 V CA -0.778 61.520 62.300 -0.003 0.000 0.925 135 V CB 1.575 33.394 31.823 -0.006 0.000 0.985 135 V HN 0.398 nan 8.190 nan 0.000 0.466 136 R N 3.730 124.244 120.500 0.023 0.000 2.296 136 R HA 0.377 4.719 4.340 0.003 0.000 0.323 136 R C -1.073 175.239 176.300 0.019 0.000 1.067 136 R CA -0.181 55.933 56.100 0.023 0.000 0.946 136 R CB 0.814 31.134 30.300 0.034 0.000 0.991 136 R HN 0.573 nan 8.270 nan 0.000 0.448 137 V N 3.498 123.418 119.914 0.010 0.000 2.427 137 V HA 0.218 4.340 4.120 0.003 0.000 0.286 137 V C 0.180 176.281 176.094 0.012 0.000 1.034 137 V CA -0.302 62.002 62.300 0.006 0.000 0.893 137 V CB 1.599 33.419 31.823 -0.006 0.000 0.982 137 V HN 0.767 nan 8.190 nan 0.000 0.452 138 S N 5.305 121.015 115.700 0.017 0.000 2.503 138 S HA 0.782 5.253 4.470 0.003 0.000 0.301 138 S C -0.952 173.669 174.600 0.035 0.000 1.087 138 S CA -0.656 57.560 58.200 0.027 0.000 1.042 138 S CB 1.020 64.240 63.200 0.035 0.000 1.043 138 S HN 0.544 nan 8.310 nan 0.000 0.489 139 L N 4.121 125.370 121.223 0.043 0.000 2.307 139 L HA 0.534 4.876 4.340 0.003 0.000 0.284 139 L C -0.610 176.318 176.870 0.098 0.000 1.023 139 L CA -0.751 54.124 54.840 0.058 0.000 0.810 139 L CB 1.312 43.391 42.059 0.033 0.000 1.231 139 L HN 0.703 nan 8.230 nan 0.000 0.423 140 F N 6.026 125.949 119.950 -0.044 0.000 2.413 140 F HA 0.537 5.065 4.527 0.002 0.000 0.359 140 F C 0.071 175.853 175.800 -0.031 0.000 1.122 140 F CA -0.526 57.440 58.000 -0.056 0.000 1.160 140 F CB 0.314 39.254 39.000 -0.099 0.000 1.146 140 F HN 0.323 nan 8.300 nan 0.000 0.514 141 I N 1.923 122.225 120.570 -0.447 0.000 3.074 141 I HA 0.518 4.689 4.170 0.003 0.000 0.310 141 I C -1.038 174.873 176.117 -0.342 0.000 1.153 141 I CA -1.241 59.871 61.300 -0.313 0.000 0.993 141 I CB 1.811 39.736 38.000 -0.124 0.000 1.237 141 I HN 0.215 nan 8.210 nan 0.000 0.443 142 D N 3.331 123.610 120.400 -0.201 0.000 2.357 142 D HA 0.208 4.850 4.640 0.003 0.000 0.242 142 D C -2.192 174.032 176.300 -0.128 0.000 1.153 142 D CA -1.032 52.874 54.000 -0.156 0.000 0.918 142 D CB 0.576 41.306 40.800 -0.118 0.000 1.181 142 D HN 0.413 nan 8.370 nan 0.000 0.435 143 P HA 0.112 nan 4.420 nan 0.000 0.231 143 P C -0.828 176.419 177.300 -0.087 0.000 1.756 143 P CA 0.035 63.072 63.100 -0.105 0.000 0.990 143 P CB -0.412 31.220 31.700 -0.113 0.000 1.973 144 D N -0.423 119.932 120.400 -0.074 0.000 2.502 144 D HA 0.086 4.728 4.640 0.003 0.000 0.249 144 D C 1.006 177.279 176.300 -0.045 0.000 1.092 144 D CA -0.597 53.368 54.000 -0.057 0.000 0.839 144 D CB 1.553 42.323 40.800 -0.050 0.000 1.264 144 D HN -0.073 nan 8.370 nan 0.000 0.511 145 E N 2.694 122.868 120.200 -0.042 0.000 2.106 145 E HA -0.183 4.169 4.350 0.003 0.000 0.192 145 E C 1.639 178.226 176.600 -0.023 0.000 0.984 145 E CA 0.954 57.332 56.400 -0.036 0.000 0.806 145 E CB 0.104 29.780 29.700 -0.039 0.000 0.750 145 E HN 0.608 nan 8.360 nan 0.000 0.458 146 A N 1.030 123.838 122.820 -0.020 0.000 1.877 146 A HA -0.212 4.109 4.320 0.003 0.000 0.216 146 A C 2.112 179.700 177.584 0.006 0.000 1.186 146 A CA 1.213 53.244 52.037 -0.010 0.000 0.620 146 A CB -0.424 18.567 19.000 -0.015 0.000 0.822 146 A HN 0.211 nan 8.150 nan 0.000 0.443 147 Q N -0.202 119.600 119.800 0.004 0.000 2.096 147 Q HA -0.149 4.193 4.340 0.003 0.000 0.204 147 Q C 2.166 178.182 176.000 0.028 0.000 0.982 147 Q CA 1.522 57.336 55.803 0.019 0.000 0.850 147 Q CB -0.506 28.230 28.738 -0.004 0.000 0.901 147 Q HN 0.786 nan 8.270 nan 0.000 0.422 148 I N 0.381 120.955 120.570 0.006 0.000 2.179 148 I HA -0.296 3.876 4.170 0.003 0.000 0.242 148 I C 2.564 178.712 176.117 0.053 0.000 1.088 148 I CA 1.181 62.488 61.300 0.013 0.000 1.357 148 I CB -0.261 37.728 38.000 -0.019 0.000 1.051 148 I HN 0.171 nan 8.210 nan 0.000 0.409 149 R N 0.647 121.174 120.500 0.045 0.000 2.081 149 R HA -0.132 4.210 4.340 0.003 0.000 0.235 149 R C 2.433 178.814 176.300 0.134 0.000 1.131 149 R CA 1.507 57.655 56.100 0.080 0.000 0.960 149 R CB -0.445 29.877 30.300 0.037 0.000 0.856 149 R HN 0.376 nan 8.270 nan 0.000 0.436 150 A N 1.281 124.169 122.820 0.114 0.000 1.930 150 A HA -0.074 4.247 4.320 0.003 0.000 0.217 150 A C 2.391 180.129 177.584 0.257 0.000 1.175 150 A CA 1.508 53.660 52.037 0.192 0.000 0.627 150 A CB -0.549 18.555 19.000 0.175 0.000 0.815 150 A HN 0.381 nan 8.150 nan 0.000 0.443 151 A N -0.837 122.079 122.820 0.160 0.000 1.892 151 A HA -0.291 4.031 4.320 0.003 0.000 0.218 151 A C 2.163 179.826 177.584 0.132 0.000 1.188 151 A CA 1.946 54.053 52.037 0.117 0.000 0.631 151 A CB -1.079 17.966 19.000 0.077 0.000 0.822 151 A HN 0.796 nan 8.150 nan 0.000 0.447 152 H N -0.254 118.856 119.070 0.067 0.000 2.353 152 H HA -0.091 4.467 4.556 0.003 0.000 0.300 152 H C 1.889 177.270 175.328 0.089 0.000 1.090 152 H CA 1.764 57.845 56.048 0.055 0.000 1.327 152 H CB -0.010 29.773 29.762 0.035 0.000 1.383 152 H HN 0.652 nan 8.280 nan 0.000 0.508 153 E N -0.151 120.079 120.200 0.050 0.000 2.153 153 E HA -0.130 4.222 4.350 0.003 0.000 0.194 153 E C 2.281 178.972 176.600 0.151 0.000 0.988 153 E CA 1.593 58.054 56.400 0.102 0.000 0.811 153 E CB 0.001 29.876 29.700 0.292 0.000 0.746 153 E HN 0.637 nan 8.360 nan 0.000 0.466 154 T N -2.751 111.847 114.554 0.074 0.000 2.881 154 T HA -0.024 4.328 4.350 0.003 0.000 0.270 154 T C 1.692 176.304 174.700 -0.147 0.000 1.068 154 T CA 1.003 62.978 62.100 -0.209 0.000 1.131 154 T CB 0.005 68.731 68.868 -0.237 0.000 0.871 154 T HN 0.334 nan 8.240 nan 0.000 0.479 155 G N 0.913 109.647 108.800 -0.110 0.000 2.179 155 G HA2 0.046 4.008 3.960 0.003 0.000 0.220 155 G HA3 0.046 4.008 3.960 0.003 0.000 0.220 155 G C 0.247 175.111 174.900 -0.060 0.000 0.990 155 G CA -0.101 44.941 45.100 -0.098 0.000 0.646 155 G HN 1.201 nan 8.290 nan 0.000 0.517 156 A N 1.074 123.868 122.820 -0.044 0.000 2.488 156 A HA 0.644 4.965 4.320 0.003 0.000 0.249 156 A C -0.163 177.430 177.584 0.016 0.000 1.083 156 A CA -0.208 51.821 52.037 -0.013 0.000 0.768 156 A CB 0.578 19.574 19.000 -0.006 0.000 1.017 156 A HN 0.169 nan 8.150 nan 0.000 0.496 157 P HA 0.116 nan 4.420 nan 0.000 0.251 157 P C -0.183 177.138 177.300 0.035 0.000 1.223 157 P CA 0.490 63.611 63.100 0.034 0.000 0.796 157 P CB 0.214 31.928 31.700 0.024 0.000 1.068 158 V N 1.778 121.709 119.914 0.029 0.000 2.789 158 V HA 0.443 4.565 4.120 0.003 0.000 0.311 158 V C 0.205 176.315 176.094 0.027 0.000 1.073 158 V CA -1.022 61.293 62.300 0.025 0.000 0.921 158 V CB 2.509 34.345 31.823 0.022 0.000 1.009 158 V HN -0.064 nan 8.190 nan 0.000 0.426 159 I N 0.137 120.720 120.570 0.021 0.000 2.689 159 I HA 0.802 4.974 4.170 0.003 0.000 0.299 159 I C -0.671 175.458 176.117 0.020 0.000 1.059 159 I CA -0.635 60.676 61.300 0.018 0.000 1.055 159 I CB 2.317 40.319 38.000 0.003 0.000 1.243 159 I HN 0.724 nan 8.210 nan 0.000 0.425 160 E N 5.545 125.769 120.200 0.039 0.000 2.185 160 E HA 0.488 4.839 4.350 0.003 0.000 0.261 160 E C -1.517 175.076 176.600 -0.011 0.000 0.879 160 E CA -0.732 55.710 56.400 0.069 0.000 0.756 160 E CB 1.643 31.455 29.700 0.186 0.000 1.152 160 E HN 0.674 nan 8.360 nan 0.000 0.416 161 L N 3.752 124.955 121.223 -0.034 0.000 2.349 161 L HA 0.173 4.515 4.340 0.003 0.000 0.275 161 L C 0.430 177.261 176.870 -0.064 0.000 1.115 161 L CA -0.639 54.144 54.840 -0.095 0.000 0.820 161 L CB 0.516 42.527 42.059 -0.080 0.000 1.135 161 L HN 0.570 nan 8.230 nan 0.000 0.445 162 H N 2.547 121.422 119.070 -0.326 0.000 3.157 162 H HA 0.044 4.602 4.556 0.003 0.000 0.260 162 H C 0.782 176.068 175.328 -0.070 0.000 1.232 162 H CA -0.442 55.432 56.048 -0.289 0.000 1.488 162 H CB 0.484 29.934 29.762 -0.519 0.000 1.548 162 H HN 0.656 nan 8.280 nan 0.000 0.487 163 T N 0.176 114.933 114.554 0.338 0.000 3.148 163 T HA 0.026 4.378 4.350 0.003 0.000 0.253 163 T C 2.245 177.146 174.700 0.335 0.000 1.134 163 T CA 0.242 62.502 62.100 0.267 0.000 1.051 163 T CB 0.007 69.007 68.868 0.219 0.000 0.959 163 T HN 0.541 nan 8.240 nan 0.000 0.525 164 G N 2.000 111.064 108.800 0.439 0.000 2.469 164 G HA2 -0.268 3.694 3.960 0.003 0.000 0.219 164 G HA3 -0.268 3.694 3.960 0.003 0.000 0.219 164 G C 1.774 176.730 174.900 0.093 0.000 1.150 164 G CA 0.464 45.767 45.100 0.337 0.000 0.763 164 G HN 0.476 nan 8.290 nan 0.000 0.561 165 R N -1.224 119.250 120.500 -0.042 0.000 2.090 165 R HA 0.004 4.346 4.340 0.003 0.000 0.228 165 R C 2.268 178.582 176.300 0.022 0.000 1.110 165 R CA 1.037 57.107 56.100 -0.051 0.000 0.973 165 R CB -0.445 29.794 30.300 -0.103 0.000 0.869 165 R HN 0.539 nan 8.270 nan 0.000 0.440 166 Y N 0.722 121.009 120.300 -0.023 0.000 2.128 166 Y HA -0.305 4.248 4.550 0.004 0.000 0.284 166 Y C 2.116 178.024 175.900 0.012 0.000 1.154 166 Y CA 1.780 59.889 58.100 0.015 0.000 1.149 166 Y CB -0.295 38.191 38.460 0.045 0.000 0.976 166 Y HN 0.085 nan 8.280 nan 0.000 0.505 167 A N 0.093 122.879 122.820 -0.056 0.000 1.877 167 A HA -0.182 4.139 4.320 0.003 0.000 0.216 167 A C 1.628 179.137 177.584 -0.124 0.000 1.186 167 A CA 1.938 53.870 52.037 -0.175 0.000 0.620 167 A CB -0.724 18.277 19.000 0.003 0.000 0.822 167 A HN 0.584 nan 8.150 nan 0.000 0.443 168 D N 0.254 120.631 120.400 -0.038 0.000 2.328 168 D HA 0.317 4.959 4.640 0.003 0.000 0.226 168 D C 0.705 176.966 176.300 -0.065 0.000 1.066 168 D CA 0.664 54.660 54.000 -0.006 0.000 0.861 168 D CB -0.333 40.480 40.800 0.020 0.000 0.912 168 D HN 0.441 nan 8.370 nan 0.000 0.521 169 A N 0.618 123.370 122.820 -0.114 0.000 2.540 169 A HA -0.064 4.258 4.320 0.003 0.000 0.239 169 A C 0.917 178.505 177.584 0.007 0.000 1.061 169 A CA 0.164 52.126 52.037 -0.124 0.000 0.758 169 A CB 0.294 19.232 19.000 -0.103 0.000 0.991 169 A HN 0.180 nan 8.150 nan 0.000 0.502 170 H N 0.769 119.831 119.070 -0.013 0.000 2.448 170 H HA 0.089 4.648 4.556 0.005 0.000 0.292 170 H C 0.038 175.362 175.328 -0.007 0.000 1.035 170 H CA 1.340 57.384 56.048 -0.006 0.000 1.349 170 H CB 0.093 29.856 29.762 0.001 0.000 1.425 170 H HN 0.924 nan 8.280 nan 0.000 0.539 171 D N -2.582 117.883 120.400 0.108 0.000 2.610 171 D HA 0.478 5.120 4.640 0.003 0.000 0.271 171 D C 0.814 177.130 176.300 0.025 0.000 1.174 171 D CA -0.321 53.711 54.000 0.054 0.000 0.949 171 D CB 0.626 41.455 40.800 0.049 0.000 1.430 171 D HN -0.080 nan 8.370 nan 0.000 0.467 172 A N -0.175 122.654 122.820 0.015 0.000 2.014 172 A HA 0.242 4.564 4.320 0.003 0.000 0.218 172 A C 2.048 179.642 177.584 0.016 0.000 1.163 172 A CA 1.726 53.767 52.037 0.006 0.000 0.652 172 A CB -1.171 17.829 19.000 0.000 0.000 0.808 172 A HN 0.650 nan 8.150 nan 0.000 0.449 173 A N -0.349 122.484 122.820 0.021 0.000 1.898 173 A HA -0.142 4.180 4.320 0.003 0.000 0.216 173 A C 2.027 179.631 177.584 0.034 0.000 1.181 173 A CA 1.606 53.659 52.037 0.026 0.000 0.620 173 A CB -0.432 18.581 19.000 0.023 0.000 0.819 173 A HN 0.609 nan 8.150 nan 0.000 0.442 174 E N -0.608 119.609 120.200 0.028 0.000 2.047 174 E HA -0.260 4.092 4.350 0.003 0.000 0.191 174 E C 2.235 178.859 176.600 0.040 0.000 0.987 174 E CA 1.330 57.743 56.400 0.022 0.000 0.799 174 E CB -0.158 29.541 29.700 -0.001 0.000 0.752 174 E HN 0.749 nan 8.360 nan 0.000 0.449 175 Q N 0.469 120.287 119.800 0.031 0.000 2.135 175 Q HA -0.291 4.051 4.340 0.003 0.000 0.204 175 Q C 2.189 178.312 176.000 0.206 0.000 0.981 175 Q CA 2.232 58.070 55.803 0.059 0.000 0.856 175 Q CB -0.058 28.651 28.738 -0.048 0.000 0.902 175 Q HN 0.271 nan 8.270 nan 0.000 0.425 176 Q N -0.066 119.820 119.800 0.142 0.000 2.079 176 Q HA -0.210 4.132 4.340 0.003 0.000 0.200 176 Q C 2.013 178.139 176.000 0.210 0.000 0.974 176 Q CA 1.491 57.399 55.803 0.176 0.000 0.840 176 Q CB -0.153 28.632 28.738 0.079 0.000 0.898 176 Q HN 0.268 nan 8.270 nan 0.000 0.430 177 R N 0.017 120.594 120.500 0.129 0.000 2.080 177 R HA -0.161 4.181 4.340 0.003 0.000 0.236 177 R C 2.140 178.498 176.300 0.097 0.000 1.137 177 R CA 1.883 58.038 56.100 0.091 0.000 0.943 177 R CB -0.040 30.290 30.300 0.050 0.000 0.846 177 R HN 0.348 nan 8.270 nan 0.000 0.431 178 E N -0.237 120.037 120.200 0.123 0.000 2.150 178 E HA -0.205 4.147 4.350 0.003 0.000 0.193 178 E C 1.713 178.410 176.600 0.162 0.000 0.985 178 E CA 0.896 57.371 56.400 0.125 0.000 0.814 178 E CB -0.324 29.464 29.700 0.147 0.000 0.752 178 E HN 0.357 nan 8.360 nan 0.000 0.466 179 F N 2.251 122.277 119.950 0.127 0.000 2.134 179 F HA -0.161 4.368 4.527 0.002 0.000 0.299 179 F C 2.037 177.800 175.800 -0.061 0.000 1.097 179 F CA 1.569 59.559 58.000 -0.016 0.000 1.264 179 F CB 0.053 39.077 39.000 0.040 0.000 1.001 179 F HN -0.044 nan 8.300 nan 0.000 0.479 180 E N -0.130 120.092 120.200 0.037 0.000 2.110 180 E HA -0.202 4.150 4.350 0.003 0.000 0.193 180 E C 2.296 178.801 176.600 -0.159 0.000 0.988 180 E CA 0.991 57.346 56.400 -0.075 0.000 0.804 180 E CB -0.142 29.589 29.700 0.052 0.000 0.745 180 E HN 0.430 nan 8.360 nan 0.000 0.458 181 R N 0.297 120.728 120.500 -0.114 0.000 2.091 181 R HA -0.143 4.198 4.340 0.003 0.000 0.238 181 R C 2.323 178.514 176.300 -0.182 0.000 1.136 181 R CA 1.216 57.244 56.100 -0.120 0.000 0.959 181 R CB -0.295 29.956 30.300 -0.081 0.000 0.856 181 R HN 0.175 nan 8.270 nan 0.000 0.437 182 I N 0.406 120.821 120.570 -0.259 0.000 2.179 182 I HA -0.273 3.899 4.170 0.003 0.000 0.242 182 I C 2.597 178.500 176.117 -0.356 0.000 1.088 182 I CA 1.395 62.510 61.300 -0.309 0.000 1.357 182 I CB -0.372 37.391 38.000 -0.394 0.000 1.051 182 I HN 0.187 nan 8.210 nan 0.000 0.409 183 A N 0.397 122.908 122.820 -0.515 0.000 1.908 183 A HA -0.280 4.041 4.320 0.003 0.000 0.218 183 A C 2.460 179.901 177.584 -0.239 0.000 1.181 183 A CA 2.695 54.475 52.037 -0.429 0.000 0.627 183 A CB -1.331 17.370 19.000 -0.498 0.000 0.818 183 A HN 0.532 nan 8.150 nan 0.000 0.445 184 T N -3.143 111.295 114.554 -0.194 0.000 2.985 184 T HA 0.141 4.493 4.350 0.003 0.000 0.266 184 T C 1.826 176.456 174.700 -0.118 0.000 1.076 184 T CA 1.474 63.497 62.100 -0.128 0.000 1.135 184 T CB -0.509 68.301 68.868 -0.097 0.000 0.890 184 T HN 0.383 nan 8.240 nan 0.000 0.480 185 G N 1.156 109.876 108.800 -0.134 0.000 2.418 185 G HA2 -0.102 3.860 3.960 0.003 0.000 0.217 185 G HA3 -0.102 3.860 3.960 0.003 0.000 0.217 185 G C 1.605 176.438 174.900 -0.112 0.000 1.158 185 G CA 0.912 45.943 45.100 -0.116 0.000 0.771 185 G HN 0.475 nan 8.290 nan 0.000 0.545 186 V N 1.356 121.190 119.914 -0.135 0.000 2.343 186 V HA -0.147 3.975 4.120 0.003 0.000 0.247 186 V C 2.584 178.620 176.094 -0.098 0.000 1.051 186 V CA 2.121 64.351 62.300 -0.117 0.000 1.036 186 V CB -0.391 31.349 31.823 -0.138 0.000 0.654 186 V HN 0.261 nan 8.190 nan 0.000 0.451 187 D N 0.564 120.903 120.400 -0.101 0.000 2.104 187 D HA -0.146 4.496 4.640 0.003 0.000 0.194 187 D C 2.245 178.499 176.300 -0.078 0.000 0.994 187 D CA 1.769 55.719 54.000 -0.084 0.000 0.830 187 D CB -0.408 40.344 40.800 -0.079 0.000 0.959 187 D HN 0.436 nan 8.370 nan 0.000 0.452 188 A N 0.841 123.613 122.820 -0.080 0.000 1.877 188 A HA -0.045 4.277 4.320 0.003 0.000 0.216 188 A C 2.402 179.936 177.584 -0.083 0.000 1.186 188 A CA 2.264 54.255 52.037 -0.077 0.000 0.620 188 A CB -1.173 17.785 19.000 -0.070 0.000 0.822 188 A HN 0.308 nan 8.150 nan 0.000 0.443 189 G N -0.034 108.721 108.800 -0.075 0.000 2.446 189 G HA2 -0.168 3.793 3.960 0.003 0.000 0.217 189 G HA3 -0.168 3.793 3.960 0.003 0.000 0.217 189 G C 1.337 176.194 174.900 -0.072 0.000 1.168 189 G CA 1.258 46.318 45.100 -0.067 0.000 0.771 189 G HN 0.338 nan 8.290 nan 0.000 0.551 190 I N 2.099 122.628 120.570 -0.068 0.000 2.264 190 I HA -0.115 4.057 4.170 0.003 0.000 0.248 190 I C 3.130 179.203 176.117 -0.072 0.000 1.111 190 I CA 0.695 61.958 61.300 -0.063 0.000 1.382 190 I CB -0.817 37.147 38.000 -0.060 0.000 1.060 190 I HN 0.235 nan 8.210 nan 0.000 0.418 191 A N -0.497 122.273 122.820 -0.084 0.000 2.067 191 A HA -0.044 4.278 4.320 0.003 0.000 0.219 191 A C 2.059 179.564 177.584 -0.132 0.000 1.158 191 A CA 0.965 52.948 52.037 -0.090 0.000 0.661 191 A CB -0.693 18.258 19.000 -0.082 0.000 0.801 191 A HN 0.432 nan 8.150 nan 0.000 0.452 192 L N -1.104 120.006 121.223 -0.189 0.000 2.629 192 L HA 0.269 4.611 4.340 0.003 0.000 0.230 192 L C 1.563 178.276 176.870 -0.261 0.000 1.151 192 L CA 0.472 55.088 54.840 -0.373 0.000 0.924 192 L CB -0.070 41.625 42.059 -0.607 0.000 1.137 192 L HN 0.502 nan 8.230 nan 0.000 0.457 193 G N 0.222 108.958 108.800 -0.107 0.000 2.162 193 G HA2 -0.285 3.676 3.960 0.003 0.000 0.260 193 G HA3 -0.285 3.676 3.960 0.003 0.000 0.260 193 G C 0.299 175.206 174.900 0.012 0.000 0.976 193 G CA -0.058 45.026 45.100 -0.025 0.000 0.655 193 G HN 0.254 nan 8.290 nan 0.000 0.533 194 L N 0.199 121.423 121.223 0.002 0.000 2.436 194 L HA 0.404 4.745 4.340 0.003 0.000 0.265 194 L C 1.009 177.881 176.870 0.002 0.000 1.168 194 L CA -0.376 54.479 54.840 0.026 0.000 0.815 194 L CB 0.862 42.937 42.059 0.026 0.000 1.109 194 L HN 0.301 nan 8.230 nan 0.000 0.462 195 K N 2.252 122.657 120.400 0.008 0.000 2.205 195 K HA 0.510 4.831 4.320 0.003 0.000 0.279 195 K C -0.969 175.628 176.600 -0.006 0.000 1.027 195 K CA -0.595 55.691 56.287 -0.003 0.000 0.932 195 K CB 1.735 34.237 32.500 0.002 0.000 1.032 195 K HN 0.392 nan 8.250 nan 0.000 0.466 196 V N 3.150 123.053 119.914 -0.018 0.000 2.604 196 V HA 0.560 4.682 4.120 0.003 0.000 0.305 196 V C -1.533 174.548 176.094 -0.022 0.000 1.043 196 V CA -0.641 61.645 62.300 -0.022 0.000 0.888 196 V CB 1.679 33.477 31.823 -0.041 0.000 0.995 196 V HN 0.960 nan 8.190 nan 0.000 0.429 197 N N 3.359 122.054 118.700 -0.008 0.000 2.653 197 N HA 0.995 5.736 4.740 0.003 0.000 0.294 197 N C -0.316 175.200 175.510 0.010 0.000 1.305 197 N CA 0.182 53.233 53.050 0.002 0.000 0.827 197 N CB 2.164 40.663 38.487 0.021 0.000 1.415 197 N HN 1.199 nan 8.380 nan 0.000 0.546 198 A N -1.898 120.936 122.820 0.024 0.000 2.588 198 A HA 0.781 5.103 4.320 0.003 0.000 0.309 198 A C 0.147 177.776 177.584 0.074 0.000 1.173 198 A CA 0.164 52.233 52.037 0.053 0.000 0.631 198 A CB 0.660 19.663 19.000 0.006 0.000 1.364 198 A HN 0.891 nan 8.150 nan 0.000 0.526 199 G N -1.671 107.192 108.800 0.105 0.000 2.977 199 G HA2 0.003 3.965 3.960 0.003 0.000 0.211 199 G HA3 0.003 3.965 3.960 0.003 0.000 0.211 199 G C 0.058 175.024 174.900 0.110 0.000 0.994 199 G CA 0.395 45.542 45.100 0.078 0.000 0.795 199 G HN 1.519 nan 8.290 nan 0.000 0.518 200 H N 0.639 119.776 119.070 0.111 0.000 2.929 200 H HA 0.423 4.980 4.556 0.002 0.000 0.317 200 H C 1.576 176.982 175.328 0.131 0.000 1.031 200 H CA 1.728 57.845 56.048 0.115 0.000 1.466 200 H CB 0.550 30.416 29.762 0.173 0.000 1.482 200 H HN 1.224 nan 8.280 nan 0.000 0.561 201 G N 4.090 112.819 108.800 -0.118 0.000 2.184 201 G HA2 -0.283 3.679 3.960 0.003 0.000 0.264 201 G HA3 -0.283 3.679 3.960 0.003 0.000 0.264 201 G C 0.157 175.040 174.900 -0.029 0.000 0.975 201 G CA 0.287 45.383 45.100 -0.006 0.000 0.642 201 G HN 0.620 nan 8.290 nan 0.000 0.536 202 L N 1.329 122.542 121.223 -0.017 0.000 2.380 202 L HA 0.616 4.958 4.340 0.003 0.000 0.273 202 L C 1.029 177.859 176.870 -0.066 0.000 1.138 202 L CA -0.482 54.317 54.840 -0.068 0.000 0.832 202 L CB 0.599 42.653 42.059 -0.009 0.000 1.124 202 L HN 0.588 nan 8.230 nan 0.000 0.454 203 H N 0.145 119.205 119.070 -0.017 0.000 3.220 203 H HA 0.291 4.848 4.556 0.002 0.000 0.299 203 H C -0.200 175.057 175.328 -0.119 0.000 1.604 203 H CA -0.961 55.051 56.048 -0.061 0.000 1.260 203 H CB 0.206 30.006 29.762 0.063 0.000 1.846 203 H HN 0.310 nan 8.280 nan 0.000 0.632 204 Y N -0.615 119.789 120.300 0.174 0.000 2.583 204 Y HA 0.027 4.578 4.550 0.002 0.000 0.293 204 Y C 1.900 177.834 175.900 0.058 0.000 1.157 204 Y CA 1.408 59.514 58.100 0.011 0.000 1.315 204 Y CB 0.229 38.570 38.460 -0.198 0.000 1.021 204 Y HN 0.838 nan 8.280 nan 0.000 0.536 205 T N -4.139 110.604 114.554 0.314 0.000 3.003 205 T HA 0.060 4.412 4.350 0.003 0.000 0.261 205 T C 1.012 175.863 174.700 0.251 0.000 1.003 205 T CA 0.386 62.614 62.100 0.214 0.000 0.917 205 T CB -0.225 68.698 68.868 0.092 0.000 1.084 205 T HN 0.301 nan 8.240 nan 0.000 0.522 206 N N 0.429 119.296 118.700 0.278 0.000 2.181 206 N HA 0.158 4.899 4.740 0.003 0.000 0.207 206 N C 1.349 176.973 175.510 0.189 0.000 1.182 206 N CA 0.012 53.139 53.050 0.127 0.000 0.893 206 N CB -0.037 38.351 38.487 -0.166 0.000 1.032 206 N HN 0.201 nan 8.380 nan 0.000 0.513 207 V N 0.623 120.598 119.914 0.102 0.000 2.667 207 V HA -0.152 3.970 4.120 0.003 0.000 0.252 207 V C 1.802 177.925 176.094 0.048 0.000 1.065 207 V CA 1.856 64.187 62.300 0.052 0.000 1.083 207 V CB -0.309 31.491 31.823 -0.038 0.000 0.692 207 V HN 0.165 nan 8.190 nan 0.000 0.468 208 Q N 0.649 120.482 119.800 0.056 0.000 2.050 208 Q HA -0.060 4.282 4.340 0.003 0.000 0.202 208 Q C 2.371 178.390 176.000 0.031 0.000 0.980 208 Q CA 2.149 57.971 55.803 0.032 0.000 0.840 208 Q CB -0.741 28.015 28.738 0.030 0.000 0.898 208 Q HN 0.693 nan 8.270 nan 0.000 0.424 209 A N 0.454 123.302 122.820 0.046 0.000 1.978 209 A HA -0.171 4.151 4.320 0.003 0.000 0.220 209 A C 1.890 179.567 177.584 0.154 0.000 1.170 209 A CA 1.276 53.322 52.037 0.014 0.000 0.636 209 A CB -0.504 18.422 19.000 -0.124 0.000 0.810 209 A HN 0.287 nan 8.150 nan 0.000 0.448 210 I N -0.488 120.138 120.570 0.093 0.000 2.333 210 I HA -0.108 4.064 4.170 0.003 0.000 0.246 210 I C 2.857 178.973 176.117 -0.001 0.000 1.106 210 I CA 1.289 62.601 61.300 0.021 0.000 1.411 210 I CB -1.616 36.339 38.000 -0.076 0.000 1.082 210 I HN 0.336 nan 8.210 nan 0.000 0.420 211 A N 0.929 123.747 122.820 -0.003 0.000 2.015 211 A HA -0.016 4.306 4.320 0.003 0.000 0.219 211 A C 2.438 180.006 177.584 -0.026 0.000 1.163 211 A CA 1.509 53.532 52.037 -0.023 0.000 0.646 211 A CB -0.555 18.428 19.000 -0.028 0.000 0.806 211 A HN 0.391 nan 8.150 nan 0.000 0.448 212 A N -0.496 122.321 122.820 -0.006 0.000 2.119 212 A HA 0.243 4.565 4.320 0.003 0.000 0.217 212 A C 0.959 178.538 177.584 -0.009 0.000 1.153 212 A CA 0.116 52.145 52.037 -0.014 0.000 0.692 212 A CB -0.475 18.526 19.000 0.001 0.000 0.799 212 A HN 0.442 nan 8.150 nan 0.000 0.458 213 L N 0.713 121.938 121.223 0.004 0.000 2.500 213 L HA 0.112 4.453 4.340 0.003 0.000 0.272 213 L C -1.444 175.392 176.870 -0.057 0.000 1.149 213 L CA -1.395 53.428 54.840 -0.029 0.000 0.897 213 L CB 0.690 42.705 42.059 -0.073 0.000 1.178 213 L HN 0.128 nan 8.230 nan 0.000 0.473 214 P HA -0.084 nan 4.420 nan 0.000 0.223 214 P C 1.378 178.637 177.300 -0.068 0.000 1.151 214 P CA 0.735 63.790 63.100 -0.075 0.000 0.787 214 P CB 0.274 31.925 31.700 -0.081 0.000 0.788 215 G N -0.635 108.123 108.800 -0.069 0.000 2.572 215 G HA2 -0.024 3.938 3.960 0.003 0.000 0.216 215 G HA3 -0.024 3.938 3.960 0.003 0.000 0.216 215 G C 0.613 175.475 174.900 -0.062 0.000 1.133 215 G CA -0.121 44.939 45.100 -0.066 0.000 0.791 215 G HN 0.244 nan 8.290 nan 0.000 0.538 216 I N 1.426 121.957 120.570 -0.065 0.000 2.471 216 I HA 0.238 4.410 4.170 0.003 0.000 0.286 216 I C 1.579 177.669 176.117 -0.045 0.000 1.079 216 I CA -0.459 60.807 61.300 -0.057 0.000 1.398 216 I CB 1.771 39.733 38.000 -0.063 0.000 1.403 216 I HN 0.104 nan 8.210 nan 0.000 0.530 217 A N 5.695 128.494 122.820 -0.035 0.000 1.861 217 A HA 0.045 4.367 4.320 0.003 0.000 0.212 217 A C 0.841 178.409 177.584 -0.027 0.000 1.199 217 A CA 0.836 52.856 52.037 -0.029 0.000 0.613 217 A CB 0.052 19.040 19.000 -0.020 0.000 0.846 217 A HN 0.737 nan 8.150 nan 0.000 0.446 218 E N -0.650 119.537 120.200 -0.022 0.000 2.292 218 E HA 0.566 4.917 4.350 0.003 0.000 0.272 218 E C -1.854 174.736 176.600 -0.017 0.000 0.881 218 E CA -0.557 55.831 56.400 -0.020 0.000 0.754 218 E CB 1.373 31.065 29.700 -0.013 0.000 1.201 218 E HN 0.285 nan 8.360 nan 0.000 0.425 219 L N 3.886 125.096 121.223 -0.023 0.000 2.287 219 L HA 0.450 4.792 4.340 0.003 0.000 0.287 219 L C -0.477 176.381 176.870 -0.021 0.000 1.022 219 L CA -0.943 53.885 54.840 -0.020 0.000 0.814 219 L CB 1.297 43.335 42.059 -0.034 0.000 1.217 219 L HN 0.420 nan 8.230 nan 0.000 0.420 220 N N 5.603 124.300 118.700 -0.005 0.000 2.527 220 N HA 0.484 5.226 4.740 0.003 0.000 0.236 220 N C -0.740 174.758 175.510 -0.021 0.000 0.999 220 N CA -0.085 52.959 53.050 -0.010 0.000 0.935 220 N CB 1.751 40.238 38.487 0.000 0.000 1.132 220 N HN 0.465 nan 8.380 nan 0.000 0.511 221 I N 0.433 120.980 120.570 -0.039 0.000 2.433 221 I HA 0.400 4.572 4.170 0.003 0.000 0.292 221 I C 1.129 177.218 176.117 -0.047 0.000 1.001 221 I CA -0.551 60.714 61.300 -0.057 0.000 1.119 221 I CB 2.179 40.123 38.000 -0.093 0.000 1.289 221 I HN 0.452 nan 8.210 nan 0.000 0.438 222 G N 2.803 111.568 108.800 -0.058 0.000 2.478 222 G HA2 -0.031 3.931 3.960 0.003 0.000 0.211 222 G HA3 -0.031 3.931 3.960 0.003 0.000 0.211 222 G C 1.293 176.171 174.900 -0.036 0.000 1.726 222 G CA 0.206 45.276 45.100 -0.049 0.000 0.725 222 G HN 0.675 nan 8.290 nan 0.000 0.654 223 H N 1.226 120.168 119.070 -0.214 0.000 2.319 223 H HA -0.131 4.427 4.556 0.003 0.000 0.297 223 H C 2.722 178.071 175.328 0.035 0.000 1.097 223 H CA 1.940 57.888 56.048 -0.167 0.000 1.285 223 H CB -0.164 29.468 29.762 -0.216 0.000 1.368 223 H HN 0.270 nan 8.280 nan 0.000 0.495 224 A N 1.241 124.106 122.820 0.074 0.000 1.917 224 A HA -0.164 4.158 4.320 0.003 0.000 0.219 224 A C 2.740 180.449 177.584 0.208 0.000 1.182 224 A CA 1.731 53.856 52.037 0.146 0.000 0.633 224 A CB -0.788 18.304 19.000 0.154 0.000 0.819 224 A HN 0.490 nan 8.150 nan 0.000 0.448 225 I N -0.672 119.973 120.570 0.125 0.000 2.286 225 I HA -0.173 3.999 4.170 0.003 0.000 0.245 225 I C 2.299 178.535 176.117 0.199 0.000 1.104 225 I CA 0.975 62.366 61.300 0.151 0.000 1.397 225 I CB -0.357 37.596 38.000 -0.077 0.000 1.072 225 I HN 0.156 nan 8.210 nan 0.000 0.417 226 V N 1.218 121.261 119.914 0.215 0.000 2.307 226 V HA -0.252 3.870 4.120 0.003 0.000 0.245 226 V C 2.792 178.959 176.094 0.122 0.000 1.045 226 V CA 1.912 64.386 62.300 0.290 0.000 1.024 226 V CB -1.024 30.914 31.823 0.191 0.000 0.651 226 V HN 0.466 nan 8.190 nan 0.000 0.449 227 A N -0.483 122.310 122.820 -0.045 0.000 1.908 227 A HA -0.326 3.996 4.320 0.003 0.000 0.218 227 A C 2.151 179.860 177.584 0.209 0.000 1.181 227 A CA 2.520 54.560 52.037 0.004 0.000 0.627 227 A CB -0.816 18.128 19.000 -0.093 0.000 0.818 227 A HN 0.709 nan 8.150 nan 0.000 0.445 228 H N -0.328 118.808 119.070 0.110 0.000 2.395 228 H HA 0.209 4.767 4.556 0.003 0.000 0.299 228 H C 2.192 177.582 175.328 0.102 0.000 1.070 228 H CA 1.316 57.401 56.048 0.060 0.000 1.356 228 H CB -0.330 29.355 29.762 -0.128 0.000 1.401 228 H HN 0.377 nan 8.280 nan 0.000 0.524 229 A N 0.005 122.906 122.820 0.134 0.000 1.902 229 A HA -0.136 4.186 4.320 0.003 0.000 0.217 229 A C 2.685 180.299 177.584 0.050 0.000 1.181 229 A CA 1.639 53.745 52.037 0.115 0.000 0.623 229 A CB -1.061 18.170 19.000 0.385 0.000 0.818 229 A HN 0.306 nan 8.150 nan 0.000 0.443 230 V N -1.319 118.606 119.914 0.018 0.000 2.317 230 V HA -0.318 3.803 4.120 0.003 0.000 0.251 230 V C 2.291 178.209 176.094 -0.293 0.000 1.065 230 V CA 2.470 64.672 62.300 -0.164 0.000 1.049 230 V CB -0.887 30.769 31.823 -0.278 0.000 0.651 230 V HN 0.609 nan 8.190 nan 0.000 0.450 231 F N -1.741 118.170 119.950 -0.065 0.000 2.387 231 F HA 0.091 4.620 4.527 0.002 0.000 0.294 231 F C 1.976 177.696 175.800 -0.134 0.000 1.093 231 F CA 0.888 58.834 58.000 -0.091 0.000 1.420 231 F CB 0.069 39.014 39.000 -0.093 0.000 1.086 231 F HN -0.087 nan 8.300 nan 0.000 0.531 232 V N -1.371 118.510 119.914 -0.056 0.000 3.604 232 V HA 0.473 4.595 4.120 0.003 0.000 0.277 232 V C 0.425 176.469 176.094 -0.083 0.000 1.399 232 V CA 0.626 62.836 62.300 -0.150 0.000 1.034 232 V CB 0.242 31.776 31.823 -0.482 0.000 0.824 232 V HN 0.370 nan 8.190 nan 0.000 0.439 233 G N -1.204 107.580 108.800 -0.026 0.000 2.785 233 G HA2 -0.231 3.731 3.960 0.003 0.000 0.686 233 G HA3 -0.231 3.731 3.960 0.003 0.000 0.686 233 G C 0.065 175.032 174.900 0.113 0.000 1.155 233 G CA 0.061 45.194 45.100 0.054 0.000 0.760 233 G HN 0.244 nan 8.290 nan 0.000 0.624 234 W N 1.582 122.874 121.300 -0.014 0.000 2.332 234 W HA -0.168 4.493 4.660 0.002 0.000 0.321 234 W C 1.943 178.479 176.519 0.028 0.000 1.219 234 W CA 2.509 59.861 57.345 0.012 0.000 1.277 234 W CB -0.173 29.295 29.460 0.013 0.000 1.161 234 W HN 0.875 nan 8.180 nan 0.000 0.476 235 D N 0.205 120.670 120.400 0.108 0.000 2.116 235 D HA -0.267 4.375 4.640 0.003 0.000 0.193 235 D C 1.798 178.066 176.300 -0.054 0.000 0.998 235 D CA 2.248 56.247 54.000 -0.001 0.000 0.836 235 D CB -0.446 40.392 40.800 0.063 0.000 0.951 235 D HN -0.018 nan 8.370 nan 0.000 0.449 236 N N -0.091 118.596 118.700 -0.022 0.000 2.120 236 N HA -0.119 4.623 4.740 0.003 0.000 0.188 236 N C 1.698 177.202 175.510 -0.010 0.000 1.024 236 N CA 1.279 54.317 53.050 -0.021 0.000 0.852 236 N CB -0.537 37.932 38.487 -0.031 0.000 1.003 236 N HN 0.298 nan 8.380 nan 0.000 0.424 237 A N 0.808 123.605 122.820 -0.038 0.000 1.930 237 A HA -0.043 4.278 4.320 0.003 0.000 0.217 237 A C 2.529 180.143 177.584 0.050 0.000 1.175 237 A CA 1.125 53.221 52.037 0.098 0.000 0.627 237 A CB -0.616 18.422 19.000 0.063 0.000 0.815 237 A HN 0.099 nan 8.150 nan 0.000 0.443 238 V N -0.074 119.710 119.914 -0.216 0.000 2.270 238 V HA -0.219 3.903 4.120 0.003 0.000 0.245 238 V C 2.614 178.650 176.094 -0.096 0.000 1.043 238 V CA 2.138 64.289 62.300 -0.249 0.000 1.014 238 V CB -0.807 30.769 31.823 -0.412 0.000 0.645 238 V HN 0.649 nan 8.190 nan 0.000 0.447 239 R N -0.054 120.407 120.500 -0.065 0.000 2.091 239 R HA -0.252 4.090 4.340 0.003 0.000 0.238 239 R C 2.376 178.690 176.300 0.025 0.000 1.136 239 R CA 2.225 58.314 56.100 -0.017 0.000 0.959 239 R CB -0.240 30.056 30.300 -0.006 0.000 0.856 239 R HN 0.690 nan 8.270 nan 0.000 0.437 240 E N -0.102 120.144 120.200 0.077 0.000 2.047 240 E HA -0.240 4.112 4.350 0.003 0.000 0.191 240 E C 1.931 178.625 176.600 0.158 0.000 0.987 240 E CA 1.416 57.904 56.400 0.146 0.000 0.799 240 E CB -0.075 29.762 29.700 0.228 0.000 0.752 240 E HN 0.207 nan 8.360 nan 0.000 0.449 241 M N 1.231 120.918 119.600 0.144 0.000 2.117 241 M HA -0.148 4.334 4.480 0.003 0.000 0.262 241 M C 1.996 178.258 176.300 -0.064 0.000 1.065 241 M CA 1.760 57.018 55.300 -0.071 0.000 1.114 241 M CB -0.169 32.280 32.600 -0.252 0.000 1.361 241 M HN -0.111 nan 8.290 nan 0.000 0.408 242 K N 0.159 120.535 120.400 -0.041 0.000 2.057 242 K HA 0.044 4.366 4.320 0.003 0.000 0.206 242 K C 1.829 178.421 176.600 -0.013 0.000 1.050 242 K CA 1.822 58.088 56.287 -0.036 0.000 0.935 242 K CB -0.737 31.742 32.500 -0.035 0.000 0.715 242 K HN 0.384 nan 8.250 nan 0.000 0.439 243 A N 0.688 123.514 122.820 0.009 0.000 1.902 243 A HA -0.096 4.225 4.320 0.003 0.000 0.217 243 A C 2.243 179.840 177.584 0.022 0.000 1.181 243 A CA 1.727 53.777 52.037 0.021 0.000 0.623 243 A CB -0.681 18.340 19.000 0.036 0.000 0.818 243 A HN 0.361 nan 8.150 nan 0.000 0.443 244 I N -0.927 119.659 120.570 0.027 0.000 2.286 244 I HA -0.298 3.874 4.170 0.003 0.000 0.248 244 I C 2.718 178.834 176.117 -0.001 0.000 1.115 244 I CA 1.471 62.785 61.300 0.024 0.000 1.392 244 I CB -0.296 37.726 38.000 0.037 0.000 1.065 244 I HN 0.350 nan 8.210 nan 0.000 0.418 245 M N -0.296 119.291 119.600 -0.022 0.000 2.086 245 M HA -0.178 4.304 4.480 0.003 0.000 0.261 245 M C 2.402 178.683 176.300 -0.031 0.000 1.067 245 M CA 1.539 56.819 55.300 -0.033 0.000 1.116 245 M CB -0.309 32.263 32.600 -0.047 0.000 1.348 245 M HN 0.069 nan 8.290 nan 0.000 0.407 246 V N 0.316 120.216 119.914 -0.024 0.000 2.343 246 V HA -0.258 3.864 4.120 0.003 0.000 0.247 246 V C 2.602 178.678 176.094 -0.030 0.000 1.051 246 V CA 2.006 64.291 62.300 -0.025 0.000 1.036 246 V CB -1.147 30.671 31.823 -0.008 0.000 0.654 246 V HN 0.524 nan 8.190 nan 0.000 0.451 247 A N -0.048 122.768 122.820 -0.005 0.000 1.908 247 A HA -0.154 4.168 4.320 0.003 0.000 0.218 247 A C 2.412 179.977 177.584 -0.032 0.000 1.181 247 A CA 2.254 54.295 52.037 0.008 0.000 0.627 247 A CB -0.792 18.231 19.000 0.039 0.000 0.818 247 A HN 0.577 nan 8.150 nan 0.000 0.445 248 A N -0.390 122.412 122.820 -0.030 0.000 1.898 248 A HA -0.093 4.228 4.320 0.003 0.000 0.216 248 A C 2.183 179.720 177.584 -0.079 0.000 1.181 248 A CA 2.058 54.071 52.037 -0.040 0.000 0.620 248 A CB -0.419 18.568 19.000 -0.021 0.000 0.819 248 A HN 0.470 nan 8.150 nan 0.000 0.442 249 R N 0.022 120.470 120.500 -0.086 0.000 2.073 249 R HA -0.063 4.279 4.340 0.003 0.000 0.234 249 R C 1.811 178.003 176.300 -0.181 0.000 1.134 249 R CA 2.267 58.300 56.100 -0.110 0.000 0.952 249 R CB -1.205 29.043 30.300 -0.087 0.000 0.850 249 R HN 0.233 nan 8.270 nan 0.000 0.433 250 V N 0.943 120.727 119.914 -0.216 0.000 2.307 250 V HA -0.132 3.990 4.120 0.003 0.000 0.245 250 V C 2.390 178.128 176.094 -0.594 0.000 1.045 250 V CA 1.887 63.974 62.300 -0.355 0.000 1.024 250 V CB -0.968 30.633 31.823 -0.371 0.000 0.651 250 V HN 0.542 nan 8.190 nan 0.000 0.449 251 A N 0.067 122.573 122.820 -0.523 0.000 1.902 251 A HA -0.128 4.194 4.320 0.003 0.000 0.217 251 A C 2.409 179.875 177.584 -0.196 0.000 1.181 251 A CA 2.089 53.903 52.037 -0.371 0.000 0.623 251 A CB -0.804 18.147 19.000 -0.081 0.000 0.818 251 A HN 0.574 nan 8.150 nan 0.000 0.443 252 A N -0.520 122.200 122.820 -0.166 0.000 1.972 252 A HA -0.012 4.310 4.320 0.003 0.000 0.219 252 A C 2.165 179.651 177.584 -0.164 0.000 1.169 252 A CA 1.446 53.412 52.037 -0.118 0.000 0.635 252 A CB -0.499 18.448 19.000 -0.089 0.000 0.810 252 A HN 0.481 nan 8.150 nan 0.000 0.446 253 L N -1.478 119.574 121.223 -0.285 0.000 2.072 253 L HA -0.035 4.307 4.340 0.003 0.000 0.205 253 L C 1.231 177.838 176.870 -0.438 0.000 1.079 253 L CA 0.749 55.333 54.840 -0.426 0.000 0.752 253 L CB -0.409 41.240 42.059 -0.683 0.000 0.906 253 L HN 0.506 nan 8.230 nan 0.000 0.436 254 H N 0.000 118.982 119.070 -0.146 0.000 2.539 254 H HA 0.000 4.558 4.556 0.003 0.000 0.296 254 H CA 0.000 56.038 56.048 -0.017 0.000 1.023 254 H CB 0.000 29.793 29.762 0.052 0.000 1.292 254 H HN 0.000 nan 8.280 nan 0.000 0.496