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 1wa3_1_A DATA FIRST_RESID 2 DATA SEQUENCE KMEELFKKHK IVAVLRANSV EEAKEKALAV FEGGVHLIEI TFTVPDADTV DATA SEQUENCE IKELSFLKEK GAIIGAGTVT SVEQCRKAVE SGAEFIVSPH LDEEISQFCK DATA SEQUENCE EKGVFYMPGV MTPTELVKAM KLGHTILKLF PGEVVGPQFV KAMKGPFPNV DATA SEQUENCE KFVPTGGVNL DNVcEWFKAG VLAVGVGSAL VKGTPDEVRE KAKAFVEKIR DATA SEQUENCE Gc 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.566 176.600 -0.057 0.000 0.988 2 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 2 K CB 0.000 32.514 32.500 0.023 0.000 1.064 3 M N 2.187 121.709 119.600 -0.130 0.000 2.132 3 M HA -0.083 4.434 4.480 0.062 0.000 0.263 3 M C 1.916 178.040 176.300 -0.293 0.000 1.065 3 M CA 1.810 56.956 55.300 -0.257 0.000 1.122 3 M CB -0.814 31.448 32.600 -0.563 0.000 1.365 3 M HN 0.347 nan 8.290 nan 0.000 0.411 4 E N 0.475 120.430 120.200 -0.409 0.000 2.065 4 E HA -0.266 4.121 4.350 0.062 0.000 0.201 4 E C 1.655 178.218 176.600 -0.062 0.000 1.016 4 E CA 1.956 58.209 56.400 -0.244 0.000 0.818 4 E CB 0.105 29.714 29.700 -0.151 0.000 0.749 4 E HN 0.319 nan 8.360 nan 0.000 0.453 5 E N 0.420 120.589 120.200 -0.052 0.000 2.118 5 E HA -0.152 4.236 4.350 0.062 0.000 0.195 5 E C 2.074 178.673 176.600 -0.003 0.000 0.992 5 E CA 0.982 57.370 56.400 -0.020 0.000 0.804 5 E CB -0.183 29.503 29.700 -0.023 0.000 0.741 5 E HN 0.384 nan 8.360 nan 0.000 0.458 6 L N -0.952 120.271 121.223 -0.001 0.000 2.056 6 L HA -0.104 4.273 4.340 0.062 0.000 0.207 6 L C 2.035 178.901 176.870 -0.006 0.000 1.078 6 L CA 0.867 55.716 54.840 0.016 0.000 0.749 6 L CB -0.345 41.680 42.059 -0.057 0.000 0.901 6 L HN 0.109 nan 8.230 nan 0.000 0.433 7 F N 0.295 120.183 119.950 -0.103 0.000 2.186 7 F HA -0.164 4.403 4.527 0.066 0.000 0.299 7 F C 2.663 178.457 175.800 -0.011 0.000 1.090 7 F CA 1.335 59.288 58.000 -0.079 0.000 1.307 7 F CB -0.248 38.659 39.000 -0.156 0.000 1.019 7 F HN -0.080 nan 8.300 nan 0.000 0.489 8 K N 0.654 121.138 120.400 0.140 0.000 2.097 8 K HA -0.239 4.118 4.320 0.062 0.000 0.206 8 K C 2.230 178.843 176.600 0.023 0.000 1.049 8 K CA 1.462 57.799 56.287 0.082 0.000 0.933 8 K CB -0.097 32.427 32.500 0.040 0.000 0.717 8 K HN 0.200 nan 8.250 nan 0.000 0.442 9 K N -0.482 119.894 120.400 -0.040 0.000 2.031 9 K HA -0.130 4.228 4.320 0.062 0.000 0.205 9 K C 1.883 178.324 176.600 -0.265 0.000 1.049 9 K CA 1.223 57.400 56.287 -0.183 0.000 0.939 9 K CB -0.025 32.305 32.500 -0.284 0.000 0.717 9 K HN 0.271 nan 8.250 nan 0.000 0.438 10 H N 0.223 119.232 119.070 -0.101 0.000 2.465 10 H HA 0.109 4.702 4.556 0.062 0.000 0.289 10 H C 0.509 175.815 175.328 -0.036 0.000 1.022 10 H CA 1.040 57.023 56.048 -0.110 0.000 1.340 10 H CB 0.499 30.159 29.762 -0.171 0.000 1.437 10 H HN 0.206 nan 8.280 nan 0.000 0.539 11 K N -0.260 120.220 120.400 0.133 0.000 3.529 11 K HA -0.186 4.172 4.320 0.062 0.000 0.313 11 K C 0.037 176.810 176.600 0.288 0.000 1.316 11 K CA 1.019 57.445 56.287 0.232 0.000 0.988 11 K CB -1.408 31.182 32.500 0.150 0.000 1.252 11 K HN 0.302 nan 8.250 nan 0.000 0.438 12 I N -0.100 120.566 120.570 0.161 0.000 2.692 12 I HA 0.319 4.526 4.170 0.062 0.000 0.293 12 I C -1.347 174.777 176.117 0.011 0.000 1.200 12 I CA -1.064 60.309 61.300 0.122 0.000 1.036 12 I CB 2.076 40.150 38.000 0.123 0.000 1.258 12 I HN -0.152 nan 8.210 nan 0.000 0.421 13 V N 6.147 126.074 119.914 0.021 0.000 2.540 13 V HA 0.694 4.851 4.120 0.062 0.000 0.302 13 V C 0.342 176.442 176.094 0.010 0.000 1.035 13 V CA -0.686 61.617 62.300 0.004 0.000 0.873 13 V CB 1.439 33.334 31.823 0.119 0.000 0.992 13 V HN 0.811 nan 8.190 nan 0.000 0.428 14 A N 4.014 126.841 122.820 0.013 0.000 2.362 14 A HA 0.622 4.979 4.320 0.062 0.000 0.276 14 A C -0.197 177.401 177.584 0.024 0.000 1.153 14 A CA -0.267 51.764 52.037 -0.010 0.000 0.813 14 A CB 0.470 19.470 19.000 -0.000 0.000 1.081 14 A HN 0.795 nan 8.150 nan 0.000 0.507 15 V N 4.933 124.844 119.914 -0.005 0.000 2.320 15 V HA 0.181 4.338 4.120 0.062 0.000 0.265 15 V C 0.079 176.168 176.094 -0.007 0.000 1.048 15 V CA -0.046 62.257 62.300 0.005 0.000 0.865 15 V CB 0.554 32.364 31.823 -0.021 0.000 1.043 15 V HN 0.752 nan 8.190 nan 0.000 0.474 16 L N 7.354 128.575 121.223 -0.002 0.000 2.259 16 L HA 0.507 4.885 4.340 0.062 0.000 0.288 16 L C 0.302 177.159 176.870 -0.022 0.000 1.051 16 L CA -0.102 54.730 54.840 -0.013 0.000 0.824 16 L CB 0.164 42.212 42.059 -0.019 0.000 1.206 16 L HN 0.562 nan 8.230 nan 0.000 0.429 17 R N 4.214 124.703 120.500 -0.017 0.000 2.589 17 R HA 0.904 5.281 4.340 0.062 0.000 0.293 17 R C -0.952 175.339 176.300 -0.016 0.000 0.963 17 R CA -0.674 55.415 56.100 -0.018 0.000 0.905 17 R CB 2.037 32.333 30.300 -0.007 0.000 1.144 17 R HN 0.670 nan 8.270 nan 0.000 0.459 18 A N 1.386 124.193 122.820 -0.023 0.000 2.586 18 A HA 0.318 4.676 4.320 0.062 0.000 0.290 18 A C -0.758 176.813 177.584 -0.023 0.000 1.086 18 A CA -0.837 51.189 52.037 -0.019 0.000 0.665 18 A CB 1.362 20.348 19.000 -0.023 0.000 1.279 18 A HN 0.744 nan 8.150 nan 0.000 0.423 19 N N 0.065 118.755 118.700 -0.017 0.000 2.236 19 N HA 0.134 4.911 4.740 0.062 0.000 0.196 19 N C 0.104 175.601 175.510 -0.022 0.000 1.114 19 N CA 1.086 54.126 53.050 -0.017 0.000 0.859 19 N CB 0.700 39.182 38.487 -0.008 0.000 0.982 19 N HN 0.882 nan 8.380 nan 0.000 0.493 20 S N -1.997 113.688 115.700 -0.025 0.000 2.596 20 S HA 0.348 4.855 4.470 0.062 0.000 0.270 20 S C 0.917 175.496 174.600 -0.035 0.000 1.155 20 S CA -0.752 57.432 58.200 -0.028 0.000 0.827 20 S CB 1.509 64.698 63.200 -0.019 0.000 1.130 20 S HN -0.237 nan 8.310 nan 0.000 0.467 21 V N 1.356 121.247 119.914 -0.039 0.000 2.332 21 V HA -0.156 4.001 4.120 0.062 0.000 0.248 21 V C 2.724 178.804 176.094 -0.024 0.000 1.055 21 V CA 2.521 64.796 62.300 -0.041 0.000 1.038 21 V CB -0.978 30.822 31.823 -0.039 0.000 0.651 21 V HN 1.028 nan 8.190 nan 0.000 0.450 22 E N -0.049 120.141 120.200 -0.016 0.000 2.047 22 E HA -0.265 4.122 4.350 0.062 0.000 0.191 22 E C 2.319 178.919 176.600 -0.001 0.000 0.987 22 E CA 1.390 57.787 56.400 -0.006 0.000 0.799 22 E CB -0.116 29.580 29.700 -0.007 0.000 0.752 22 E HN 0.717 nan 8.360 nan 0.000 0.449 23 E N 0.053 120.250 120.200 -0.005 0.000 2.077 23 E HA -0.216 4.172 4.350 0.062 0.000 0.193 23 E C 1.919 178.518 176.600 -0.002 0.000 0.989 23 E CA 1.045 57.445 56.400 -0.001 0.000 0.800 23 E CB -0.134 29.564 29.700 -0.004 0.000 0.746 23 E HN 0.308 nan 8.360 nan 0.000 0.452 24 A N 1.323 124.134 122.820 -0.015 0.000 1.902 24 A HA -0.179 4.178 4.320 0.062 0.000 0.217 24 A C 2.077 179.654 177.584 -0.010 0.000 1.181 24 A CA 1.576 53.599 52.037 -0.023 0.000 0.623 24 A CB -0.328 18.642 19.000 -0.051 0.000 0.818 24 A HN 0.151 nan 8.150 nan 0.000 0.443 25 K N -0.416 119.986 120.400 0.003 0.000 2.057 25 K HA -0.142 4.215 4.320 0.062 0.000 0.206 25 K C 1.989 178.623 176.600 0.057 0.000 1.050 25 K CA 1.554 57.862 56.287 0.035 0.000 0.935 25 K CB -0.170 32.367 32.500 0.062 0.000 0.715 25 K HN 0.615 nan 8.250 nan 0.000 0.439 26 E N 0.762 120.988 120.200 0.044 0.000 2.077 26 E HA -0.181 4.207 4.350 0.062 0.000 0.193 26 E C 1.887 178.515 176.600 0.048 0.000 0.989 26 E CA 1.249 57.679 56.400 0.050 0.000 0.800 26 E CB 0.097 29.817 29.700 0.033 0.000 0.746 26 E HN 0.214 nan 8.360 nan 0.000 0.452 27 K N 0.312 120.731 120.400 0.031 0.000 2.103 27 K HA -0.043 4.314 4.320 0.062 0.000 0.204 27 K C 2.144 178.763 176.600 0.031 0.000 1.052 27 K CA 0.870 57.175 56.287 0.029 0.000 0.945 27 K CB -0.031 32.479 32.500 0.017 0.000 0.722 27 K HN 0.033 nan 8.250 nan 0.000 0.443 28 A N 1.411 124.241 122.820 0.016 0.000 1.902 28 A HA -0.158 4.200 4.320 0.062 0.000 0.217 28 A C 2.091 179.693 177.584 0.029 0.000 1.181 28 A CA 1.161 53.196 52.037 -0.002 0.000 0.623 28 A CB -0.496 18.471 19.000 -0.055 0.000 0.818 28 A HN 0.231 nan 8.150 nan 0.000 0.443 29 L N -0.258 120.999 121.223 0.055 0.000 2.046 29 L HA -0.042 4.335 4.340 0.062 0.000 0.208 29 L C 2.673 179.626 176.870 0.139 0.000 1.077 29 L CA 2.153 57.063 54.840 0.117 0.000 0.747 29 L CB -0.786 41.380 42.059 0.179 0.000 0.896 29 L HN 0.343 nan 8.230 nan 0.000 0.432 30 A N -1.138 121.739 122.820 0.095 0.000 1.883 30 A HA -0.177 4.180 4.320 0.062 0.000 0.217 30 A C 2.324 179.949 177.584 0.070 0.000 1.186 30 A CA 2.096 54.178 52.037 0.075 0.000 0.624 30 A CB -1.232 17.802 19.000 0.058 0.000 0.822 30 A HN 0.289 nan 8.150 nan 0.000 0.444 31 V N -1.326 118.631 119.914 0.073 0.000 2.407 31 V HA -0.233 3.924 4.120 0.062 0.000 0.248 31 V C 2.258 178.392 176.094 0.067 0.000 1.055 31 V CA 2.227 64.565 62.300 0.065 0.000 1.049 31 V CB -0.763 31.093 31.823 0.055 0.000 0.662 31 V HN 0.639 nan 8.190 nan 0.000 0.455 32 F N 1.311 121.218 119.950 -0.072 0.000 2.113 32 F HA -0.140 4.424 4.527 0.062 0.000 0.297 32 F C 2.359 178.091 175.800 -0.114 0.000 1.103 32 F CA 1.981 59.897 58.000 -0.141 0.000 1.248 32 F CB -0.289 38.602 39.000 -0.182 0.000 0.999 32 F HN 0.242 nan 8.300 nan 0.000 0.475 33 E N -0.378 119.780 120.200 -0.071 0.000 2.204 33 E HA -0.148 4.239 4.350 0.062 0.000 0.195 33 E C 2.258 178.772 176.600 -0.143 0.000 0.990 33 E CA 0.912 57.231 56.400 -0.134 0.000 0.821 33 E CB -0.626 29.079 29.700 0.007 0.000 0.750 33 E HN 0.543 nan 8.360 nan 0.000 0.477 34 G N -0.344 108.406 108.800 -0.082 0.000 2.920 34 G HA2 0.131 4.128 3.960 0.062 0.000 0.208 34 G HA3 0.131 4.128 3.960 0.062 0.000 0.208 34 G C 1.011 175.880 174.900 -0.053 0.000 1.159 34 G CA 0.324 45.400 45.100 -0.041 0.000 0.784 34 G HN 0.411 nan 8.290 nan 0.000 0.535 35 G N -1.519 107.195 108.800 -0.145 0.000 2.184 35 G HA2 -0.208 3.790 3.960 0.062 0.000 0.206 35 G HA3 -0.208 3.790 3.960 0.062 0.000 0.206 35 G C 0.105 175.048 174.900 0.072 0.000 0.995 35 G CA -0.031 45.029 45.100 -0.066 0.000 0.651 35 G HN 0.641 nan 8.290 nan 0.000 0.511 36 V N 1.900 121.831 119.914 0.029 0.000 2.353 36 V HA 0.444 4.601 4.120 0.062 0.000 0.264 36 V C 1.297 177.470 176.094 0.133 0.000 1.049 36 V CA -0.057 62.307 62.300 0.106 0.000 0.896 36 V CB 0.816 32.680 31.823 0.068 0.000 1.025 36 V HN 0.369 nan 8.190 nan 0.000 0.475 37 H N 3.219 122.274 119.070 -0.026 0.000 2.497 37 H HA 0.313 4.906 4.556 0.062 0.000 0.282 37 H C 0.449 175.700 175.328 -0.127 0.000 1.003 37 H CA 0.410 56.457 56.048 -0.003 0.000 1.307 37 H CB 0.218 29.792 29.762 -0.313 0.000 1.437 37 H HN 0.433 nan 8.280 nan 0.000 0.544 38 L N 1.894 123.058 121.223 -0.099 0.000 2.260 38 L HA 0.334 4.711 4.340 0.062 0.000 0.289 38 L C -0.713 176.179 176.870 0.036 0.000 1.057 38 L CA -0.077 54.682 54.840 -0.134 0.000 0.811 38 L CB 0.975 42.762 42.059 -0.454 0.000 1.184 38 L HN 0.092 nan 8.230 nan 0.000 0.429 39 I N 3.499 124.165 120.570 0.160 0.000 2.468 39 I HA 0.240 4.447 4.170 0.062 0.000 0.285 39 I C -0.274 175.943 176.117 0.166 0.000 1.039 39 I CA -0.374 61.000 61.300 0.123 0.000 1.074 39 I CB 2.245 40.256 38.000 0.018 0.000 1.228 39 I HN 0.589 nan 8.210 nan 0.000 0.436 40 E N 7.235 127.544 120.200 0.182 0.000 2.081 40 E HA 0.326 4.713 4.350 0.062 0.000 0.276 40 E C -0.866 175.740 176.600 0.010 0.000 0.950 40 E CA -0.758 55.710 56.400 0.114 0.000 0.776 40 E CB 1.029 30.897 29.700 0.279 0.000 1.094 40 E HN 0.390 nan 8.360 nan 0.000 0.402 41 I N 5.273 125.806 120.570 -0.061 0.000 2.322 41 I HA 0.044 4.252 4.170 0.062 0.000 0.292 41 I C 0.900 176.975 176.117 -0.069 0.000 1.060 41 I CA -0.222 61.026 61.300 -0.087 0.000 1.309 41 I CB 0.049 37.963 38.000 -0.144 0.000 1.415 41 I HN 0.500 nan 8.210 nan 0.000 0.492 42 T N 2.227 116.752 114.554 -0.048 0.000 2.899 42 T HA 0.257 4.644 4.350 0.062 0.000 0.295 42 T C 0.735 175.405 174.700 -0.050 0.000 1.033 42 T CA -0.314 61.793 62.100 0.012 0.000 1.084 42 T CB 0.805 69.677 68.868 0.006 0.000 0.979 42 T HN 0.281 nan 8.240 nan 0.000 0.532 43 F N 1.362 121.287 119.950 -0.042 0.000 2.816 43 F HA 0.110 4.676 4.527 0.066 0.000 0.302 43 F C 2.537 178.317 175.800 -0.033 0.000 1.178 43 F CA 0.406 58.383 58.000 -0.039 0.000 1.421 43 F CB -0.610 38.365 39.000 -0.041 0.000 1.114 43 F HN 0.826 nan 8.300 nan 0.000 0.573 44 T N -3.700 110.883 114.554 0.048 0.000 3.088 44 T HA 0.101 4.488 4.350 0.062 0.000 0.259 44 T C 0.760 175.439 174.700 -0.035 0.000 1.122 44 T CA 0.122 62.231 62.100 0.014 0.000 1.095 44 T CB -0.648 68.227 68.868 0.012 0.000 0.930 44 T HN -0.141 nan 8.240 nan 0.000 0.508 45 V N 4.191 124.051 119.914 -0.090 0.000 2.521 45 V HA 0.224 4.381 4.120 0.062 0.000 0.286 45 V C -2.114 173.900 176.094 -0.132 0.000 1.034 45 V CA -1.939 60.292 62.300 -0.114 0.000 1.045 45 V CB 0.361 32.091 31.823 -0.155 0.000 0.974 45 V HN 0.264 nan 8.190 nan 0.000 0.480 46 P HA 0.025 nan 4.420 nan 0.000 0.262 46 P C 0.091 177.327 177.300 -0.108 0.000 1.182 46 P CA 0.325 63.380 63.100 -0.074 0.000 0.761 46 P CB 0.133 31.805 31.700 -0.048 0.000 0.795 47 D N 1.442 121.779 120.400 -0.105 0.000 2.689 47 D HA -0.243 4.434 4.640 0.062 0.000 0.237 47 D C 1.170 177.346 176.300 -0.207 0.000 1.148 47 D CA 1.066 54.995 54.000 -0.118 0.000 0.656 47 D CB -0.964 39.793 40.800 -0.072 0.000 1.050 47 D HN 0.490 nan 8.370 nan 0.000 0.426 48 A N 0.959 123.549 122.820 -0.384 0.000 1.948 48 A HA -0.267 4.091 4.320 0.062 0.000 0.220 48 A C 2.036 179.345 177.584 -0.458 0.000 1.177 48 A CA 2.155 53.855 52.037 -0.562 0.000 0.636 48 A CB -0.095 18.221 19.000 -1.139 0.000 0.815 48 A HN 0.501 nan 8.150 nan 0.000 0.449 49 D N -0.927 119.252 120.400 -0.368 0.000 2.144 49 D HA -0.125 4.552 4.640 0.062 0.000 0.199 49 D C 1.625 177.876 176.300 -0.081 0.000 0.984 49 D CA 1.793 55.723 54.000 -0.115 0.000 0.834 49 D CB -1.263 39.569 40.800 0.054 0.000 0.955 49 D HN 0.320 nan 8.370 nan 0.000 0.465 50 T N 0.644 115.146 114.554 -0.087 0.000 2.746 50 T HA -0.072 4.315 4.350 0.062 0.000 0.267 50 T C 2.232 176.895 174.700 -0.062 0.000 1.039 50 T CA 1.140 63.205 62.100 -0.057 0.000 1.142 50 T CB -0.305 68.533 68.868 -0.050 0.000 0.866 50 T HN 0.034 nan 8.240 nan 0.000 0.444 51 V N 1.498 121.354 119.914 -0.096 0.000 2.255 51 V HA -0.179 3.978 4.120 0.062 0.000 0.247 51 V C 2.378 178.424 176.094 -0.080 0.000 1.051 51 V CA 1.628 63.876 62.300 -0.086 0.000 1.018 51 V CB -0.627 31.125 31.823 -0.119 0.000 0.641 51 V HN 0.480 nan 8.190 nan 0.000 0.445 52 I N -0.188 120.320 120.570 -0.104 0.000 2.151 52 I HA -0.332 3.875 4.170 0.062 0.000 0.243 52 I C 2.600 178.681 176.117 -0.061 0.000 1.080 52 I CA 2.168 63.413 61.300 -0.092 0.000 1.339 52 I CB -0.497 37.452 38.000 -0.085 0.000 1.039 52 I HN 0.292 nan 8.210 nan 0.000 0.409 53 K N 1.231 121.608 120.400 -0.039 0.000 2.063 53 K HA -0.219 4.138 4.320 0.062 0.000 0.208 53 K C 1.780 178.380 176.600 0.000 0.000 1.048 53 K CA 1.761 58.038 56.287 -0.017 0.000 0.928 53 K CB -0.057 32.438 32.500 -0.008 0.000 0.713 53 K HN 0.381 nan 8.250 nan 0.000 0.442 54 E N 0.215 120.420 120.200 0.008 0.000 2.482 54 E HA -0.069 4.318 4.350 0.062 0.000 0.196 54 E C 1.216 177.893 176.600 0.129 0.000 1.047 54 E CA 0.261 56.696 56.400 0.058 0.000 0.869 54 E CB 0.172 29.898 29.700 0.044 0.000 0.836 54 E HN 0.354 nan 8.360 nan 0.000 0.520 55 L N 0.897 122.128 121.223 0.013 0.000 2.628 55 L HA 0.040 4.417 4.340 0.062 0.000 0.229 55 L C 2.160 178.890 176.870 -0.234 0.000 1.137 55 L CA -0.030 54.727 54.840 -0.140 0.000 0.909 55 L CB -0.040 41.895 42.059 -0.207 0.000 1.137 55 L HN 0.129 nan 8.230 nan 0.000 0.470 56 S N 0.942 116.604 115.700 -0.064 0.000 2.402 56 S HA -0.287 4.220 4.470 0.062 0.000 0.233 56 S C 1.924 176.478 174.600 -0.077 0.000 1.030 56 S CA 1.498 59.660 58.200 -0.063 0.000 1.003 56 S CB -0.833 62.368 63.200 0.003 0.000 0.813 56 S HN 0.598 nan 8.310 nan 0.000 0.477 57 F N 1.639 121.539 119.950 -0.084 0.000 2.216 57 F HA 0.117 4.682 4.527 0.063 0.000 0.300 57 F C 1.913 177.629 175.800 -0.140 0.000 1.085 57 F CA 0.723 58.671 58.000 -0.086 0.000 1.326 57 F CB -0.565 38.396 39.000 -0.065 0.000 1.027 57 F HN 0.144 nan 8.300 nan 0.000 0.497 58 L N 0.522 121.048 121.223 -1.162 0.000 2.093 58 L HA -0.137 4.240 4.340 0.062 0.000 0.208 58 L C 2.615 179.075 176.870 -0.684 0.000 1.085 58 L CA 1.356 55.561 54.840 -1.058 0.000 0.755 58 L CB -0.604 40.785 42.059 -1.116 0.000 0.904 58 L HN 0.173 nan 8.230 nan 0.000 0.435 59 K N 0.162 120.298 120.400 -0.441 0.000 2.074 59 K HA -0.229 4.128 4.320 0.062 0.000 0.209 59 K C 1.824 178.322 176.600 -0.170 0.000 1.048 59 K CA 1.591 57.724 56.287 -0.257 0.000 0.926 59 K CB -0.189 32.219 32.500 -0.153 0.000 0.713 59 K HN 0.423 nan 8.250 nan 0.000 0.444 60 E N 0.764 120.885 120.200 -0.133 0.000 2.209 60 E HA -0.188 4.199 4.350 0.062 0.000 0.196 60 E C 1.436 178.022 176.600 -0.024 0.000 0.993 60 E CA 1.121 57.495 56.400 -0.044 0.000 0.819 60 E CB 0.012 29.714 29.700 0.004 0.000 0.745 60 E HN 0.288 nan 8.360 nan 0.000 0.477 61 K N -1.001 119.348 120.400 -0.085 0.000 2.404 61 K HA 0.110 4.467 4.320 0.062 0.000 0.194 61 K C 1.069 177.750 176.600 0.135 0.000 1.023 61 K CA 0.469 56.773 56.287 0.029 0.000 1.094 61 K CB 1.013 33.540 32.500 0.046 0.000 0.841 61 K HN 0.217 nan 8.250 nan 0.000 0.523 62 G N 0.474 109.289 108.800 0.025 0.000 2.296 62 G HA2 -0.185 3.812 3.960 0.062 0.000 0.188 62 G HA3 -0.185 3.812 3.960 0.062 0.000 0.188 62 G C 0.192 175.182 174.900 0.149 0.000 1.000 62 G CA -0.269 44.947 45.100 0.192 0.000 0.672 62 G HN 0.383 nan 8.290 nan 0.000 0.483 63 A N 0.080 122.738 122.820 -0.270 0.000 2.425 63 A HA 0.687 5.044 4.320 0.062 0.000 0.242 63 A C 0.108 177.615 177.584 -0.129 0.000 1.077 63 A CA 0.430 52.283 52.037 -0.306 0.000 0.781 63 A CB 0.213 18.744 19.000 -0.782 0.000 1.020 63 A HN 0.833 nan 8.150 nan 0.000 0.494 64 I N 2.917 123.461 120.570 -0.043 0.000 2.390 64 I HA 0.248 4.455 4.170 0.062 0.000 0.283 64 I C -0.779 175.410 176.117 0.120 0.000 1.016 64 I CA -0.081 61.246 61.300 0.045 0.000 1.151 64 I CB 1.232 39.260 38.000 0.046 0.000 1.293 64 I HN 0.353 nan 8.210 nan 0.000 0.458 65 I N 5.286 125.863 120.570 0.012 0.000 2.339 65 I HA 0.602 4.810 4.170 0.062 0.000 0.290 65 I C 0.698 176.637 176.117 -0.297 0.000 0.994 65 I CA -0.070 61.170 61.300 -0.099 0.000 1.191 65 I CB 0.959 38.868 38.000 -0.152 0.000 1.343 65 I HN 0.624 nan 8.210 nan 0.000 0.458 66 G N 4.216 112.605 108.800 -0.686 0.000 3.211 66 G HA2 0.845 4.842 3.960 0.062 0.000 0.262 66 G HA3 0.845 4.842 3.960 0.062 0.000 0.262 66 G C -1.570 172.981 174.900 -0.582 0.000 1.352 66 G CA -0.615 43.754 45.100 -1.220 0.000 1.004 66 G HN 0.700 nan 8.290 nan 0.000 0.559 67 A N -1.385 121.192 122.820 -0.405 0.000 2.386 67 A HA 0.916 5.273 4.320 0.062 0.000 0.311 67 A C 0.085 177.701 177.584 0.054 0.000 1.068 67 A CA 0.079 52.097 52.037 -0.031 0.000 0.743 67 A CB 1.676 20.782 19.000 0.177 0.000 1.258 67 A HN 1.667 nan 8.150 nan 0.000 0.429 68 G N -0.773 108.108 108.800 0.135 0.000 2.816 68 G HA2 0.570 4.567 3.960 0.062 0.000 0.288 68 G HA3 0.570 4.567 3.960 0.062 0.000 0.288 68 G C 0.033 175.022 174.900 0.149 0.000 1.334 68 G CA 0.091 45.264 45.100 0.121 0.000 0.978 68 G HN 1.570 nan 8.290 nan 0.000 0.493 69 T N -1.464 113.129 114.554 0.065 0.000 3.897 69 T HA -0.217 4.170 4.350 0.062 0.000 0.353 69 T C 0.400 175.140 174.700 0.066 0.000 0.758 69 T CA 0.722 62.857 62.100 0.059 0.000 1.883 69 T CB -1.874 67.027 68.868 0.055 0.000 1.849 69 T HN 0.760 nan 8.240 nan 0.000 0.791 70 V N 2.305 122.232 119.914 0.021 0.000 2.427 70 V HA 0.375 4.532 4.120 0.062 0.000 0.268 70 V C 1.562 177.653 176.094 -0.004 0.000 1.046 70 V CA 0.708 62.930 62.300 -0.130 0.000 0.970 70 V CB 0.993 32.701 31.823 -0.192 0.000 1.001 70 V HN 0.782 nan 8.190 nan 0.000 0.476 71 T N -0.468 114.055 114.554 -0.052 0.000 3.084 71 T HA 0.276 4.663 4.350 0.062 0.000 0.270 71 T C 0.378 175.057 174.700 -0.035 0.000 1.008 71 T CA 0.278 62.400 62.100 0.036 0.000 0.900 71 T CB 0.174 68.990 68.868 -0.086 0.000 1.084 71 T HN 0.728 nan 8.240 nan 0.000 0.538 72 S N -0.559 115.058 115.700 -0.138 0.000 2.556 72 S HA 0.562 5.069 4.470 0.062 0.000 0.271 72 S C 0.676 175.113 174.600 -0.272 0.000 1.135 72 S CA -0.578 57.521 58.200 -0.168 0.000 0.858 72 S CB 1.621 64.725 63.200 -0.161 0.000 1.114 72 S HN -0.113 nan 8.310 nan 0.000 0.468 73 V N 1.509 121.253 119.914 -0.283 0.000 2.490 73 V HA -0.099 4.058 4.120 0.062 0.000 0.250 73 V C 2.811 178.599 176.094 -0.510 0.000 1.061 73 V CA 2.121 64.151 62.300 -0.450 0.000 1.064 73 V CB -0.871 30.719 31.823 -0.389 0.000 0.670 73 V HN 0.964 nan 8.190 nan 0.000 0.461 74 E N 0.317 120.315 120.200 -0.337 0.000 2.058 74 E HA -0.254 4.133 4.350 0.062 0.000 0.194 74 E C 2.312 178.723 176.600 -0.314 0.000 0.997 74 E CA 1.694 57.924 56.400 -0.284 0.000 0.801 74 E CB -0.177 29.419 29.700 -0.174 0.000 0.746 74 E HN 0.711 nan 8.360 nan 0.000 0.450 75 Q N -0.576 118.997 119.800 -0.379 0.000 2.084 75 Q HA -0.147 4.230 4.340 0.062 0.000 0.202 75 Q C 2.543 178.172 176.000 -0.619 0.000 0.978 75 Q CA 1.428 56.871 55.803 -0.600 0.000 0.844 75 Q CB -0.381 27.812 28.738 -0.909 0.000 0.898 75 Q HN 0.344 nan 8.270 nan 0.000 0.426 76 C N 0.843 119.820 119.300 -0.539 0.000 2.413 76 C HA -0.176 4.321 4.460 0.062 0.000 0.276 76 C C 2.806 177.609 174.990 -0.312 0.000 1.248 76 C CA 1.092 59.860 59.018 -0.417 0.000 1.742 76 C CB -0.791 26.668 27.740 -0.470 0.000 2.017 76 C HN 0.468 nan 8.230 nan 0.000 0.481 77 R N 0.440 120.630 120.500 -0.516 0.000 2.075 77 R HA -0.103 4.275 4.340 0.062 0.000 0.232 77 R C 2.353 178.630 176.300 -0.038 0.000 1.126 77 R CA 1.499 57.442 56.100 -0.262 0.000 0.963 77 R CB -0.300 29.804 30.300 -0.327 0.000 0.858 77 R HN 0.532 nan 8.270 nan 0.000 0.435 78 K N 0.124 120.484 120.400 -0.067 0.000 2.057 78 K HA -0.113 4.244 4.320 0.062 0.000 0.207 78 K C 2.155 178.827 176.600 0.120 0.000 1.049 78 K CA 1.375 57.691 56.287 0.048 0.000 0.931 78 K CB -0.193 32.368 32.500 0.101 0.000 0.714 78 K HN 0.236 nan 8.250 nan 0.000 0.440 79 A N 1.222 124.128 122.820 0.143 0.000 1.865 79 A HA -0.164 4.194 4.320 0.062 0.000 0.217 79 A C 2.429 180.075 177.584 0.103 0.000 1.191 79 A CA 1.816 53.965 52.037 0.187 0.000 0.623 79 A CB -0.852 18.243 19.000 0.159 0.000 0.826 79 A HN 0.083 nan 8.150 nan 0.000 0.444 80 V N 0.010 119.989 119.914 0.107 0.000 2.343 80 V HA -0.256 3.901 4.120 0.062 0.000 0.247 80 V C 2.380 178.526 176.094 0.087 0.000 1.051 80 V CA 2.249 64.618 62.300 0.115 0.000 1.036 80 V CB -0.919 31.025 31.823 0.201 0.000 0.654 80 V HN 0.632 nan 8.190 nan 0.000 0.451 81 E N 0.658 120.914 120.200 0.092 0.000 2.153 81 E HA -0.173 4.214 4.350 0.062 0.000 0.194 81 E C 2.246 178.873 176.600 0.045 0.000 0.988 81 E CA 1.524 57.964 56.400 0.066 0.000 0.811 81 E CB -0.166 29.573 29.700 0.064 0.000 0.746 81 E HN 0.751 nan 8.360 nan 0.000 0.466 82 S N -1.260 114.468 115.700 0.047 0.000 2.527 82 S HA 0.137 4.645 4.470 0.062 0.000 0.222 82 S C 1.438 176.044 174.600 0.010 0.000 0.985 82 S CA 0.453 58.669 58.200 0.027 0.000 0.921 82 S CB 0.810 64.028 63.200 0.029 0.000 0.772 82 S HN 0.324 nan 8.310 nan 0.000 0.529 83 G N 0.316 109.125 108.800 0.014 0.000 2.183 83 G HA2 0.101 4.098 3.960 0.062 0.000 0.168 83 G HA3 0.101 4.098 3.960 0.062 0.000 0.168 83 G C 0.153 175.044 174.900 -0.016 0.000 1.008 83 G CA -0.306 44.794 45.100 -0.001 0.000 0.677 83 G HN 1.098 nan 8.290 nan 0.000 0.498 84 A N 0.260 123.071 122.820 -0.016 0.000 2.546 84 A HA 0.554 4.912 4.320 0.062 0.000 0.243 84 A C 1.030 178.596 177.584 -0.031 0.000 1.063 84 A CA 1.169 53.164 52.037 -0.069 0.000 0.757 84 A CB 0.181 19.146 19.000 -0.059 0.000 0.991 84 A HN 0.484 nan 8.150 nan 0.000 0.503 85 E N 0.580 120.748 120.200 -0.054 0.000 2.452 85 E HA 0.230 4.617 4.350 0.062 0.000 0.197 85 E C -0.593 176.207 176.600 0.334 0.000 1.022 85 E CA 0.356 56.832 56.400 0.126 0.000 0.890 85 E CB 0.162 29.970 29.700 0.179 0.000 0.918 85 E HN 0.749 nan 8.360 nan 0.000 0.496 86 F N -1.397 118.679 119.950 0.210 0.000 2.713 86 F HA 0.535 5.097 4.527 0.059 0.000 0.311 86 F C -1.468 174.475 175.800 0.239 0.000 1.141 86 F CA -1.515 56.672 58.000 0.311 0.000 0.939 86 F CB 1.093 40.393 39.000 0.499 0.000 1.325 86 F HN -0.389 nan 8.300 nan 0.000 0.453 87 I N 3.016 123.822 120.570 0.393 0.000 2.498 87 I HA 0.631 4.839 4.170 0.062 0.000 0.290 87 I C -0.917 175.409 176.117 0.347 0.000 1.032 87 I CA -0.957 60.490 61.300 0.246 0.000 1.073 87 I CB 1.726 39.828 38.000 0.170 0.000 1.251 87 I HN 0.603 nan 8.210 nan 0.000 0.426 88 V N 4.643 124.713 119.914 0.260 0.000 2.735 88 V HA 0.711 4.868 4.120 0.062 0.000 0.310 88 V C -0.040 176.127 176.094 0.121 0.000 1.061 88 V CA -0.528 61.869 62.300 0.162 0.000 0.913 88 V CB 2.251 34.184 31.823 0.183 0.000 1.005 88 V HN 0.922 nan 8.190 nan 0.000 0.428 89 S N 3.596 119.332 115.700 0.059 0.000 2.632 89 S HA 0.668 5.176 4.470 0.062 0.000 0.289 89 S C -2.493 172.109 174.600 0.003 0.000 1.115 89 S CA -1.546 56.698 58.200 0.072 0.000 0.889 89 S CB 2.525 65.778 63.200 0.089 0.000 1.116 89 S HN 0.457 nan 8.310 nan 0.000 0.486 90 P HA 0.111 nan 4.420 nan 0.000 0.236 90 P C 0.086 177.534 177.300 0.246 0.000 1.177 90 P CA 1.008 64.112 63.100 0.006 0.000 0.773 90 P CB -0.309 31.381 31.700 -0.017 0.000 0.878 91 H N -1.696 117.395 119.070 0.036 0.000 2.906 91 H HA 0.510 5.076 4.556 0.017 0.000 0.337 91 H C -1.059 174.281 175.328 0.019 0.000 1.257 91 H CA -1.567 54.509 56.048 0.047 0.000 1.192 91 H CB 0.511 30.302 29.762 0.049 0.000 1.912 91 H HN -0.220 nan 8.280 nan 0.000 0.573 92 L N 1.473 122.632 121.223 -0.106 0.000 2.275 92 L HA 0.331 4.708 4.340 0.062 0.000 0.288 92 L C -0.589 176.171 176.870 -0.182 0.000 1.046 92 L CA 0.104 54.842 54.840 -0.171 0.000 0.805 92 L CB 0.637 42.659 42.059 -0.062 0.000 1.193 92 L HN 0.686 nan 8.230 nan 0.000 0.426 93 D N 3.670 123.969 120.400 -0.168 0.000 2.473 93 D HA 0.094 4.771 4.640 0.062 0.000 0.253 93 D C 0.445 176.748 176.300 0.005 0.000 1.233 93 D CA -0.144 53.799 54.000 -0.096 0.000 0.908 93 D CB 1.552 42.217 40.800 -0.226 0.000 1.170 93 D HN 0.838 nan 8.370 nan 0.000 0.558 94 E N 2.538 122.757 120.200 0.031 0.000 2.110 94 E HA -0.216 4.172 4.350 0.062 0.000 0.193 94 E C 0.718 177.327 176.600 0.016 0.000 0.988 94 E CA 1.408 57.837 56.400 0.049 0.000 0.804 94 E CB 0.427 30.153 29.700 0.043 0.000 0.745 94 E HN 0.385 nan 8.360 nan 0.000 0.458 95 E N 0.598 120.792 120.200 -0.010 0.000 2.077 95 E HA -0.156 4.232 4.350 0.062 0.000 0.193 95 E C 2.026 178.585 176.600 -0.067 0.000 0.989 95 E CA 1.418 57.803 56.400 -0.026 0.000 0.800 95 E CB -0.120 29.560 29.700 -0.034 0.000 0.746 95 E HN 0.392 nan 8.360 nan 0.000 0.452 96 I N 0.126 120.592 120.570 -0.173 0.000 2.252 96 I HA -0.266 3.941 4.170 0.062 0.000 0.245 96 I C 2.443 178.307 176.117 -0.422 0.000 1.102 96 I CA 0.899 61.989 61.300 -0.351 0.000 1.385 96 I CB -0.310 37.326 38.000 -0.608 0.000 1.064 96 I HN 0.097 nan 8.210 nan 0.000 0.414 97 S N 0.444 115.954 115.700 -0.317 0.000 2.365 97 S HA -0.296 4.211 4.470 0.062 0.000 0.225 97 S C 2.034 176.659 174.600 0.041 0.000 1.039 97 S CA 1.845 60.065 58.200 0.033 0.000 1.033 97 S CB -0.203 63.208 63.200 0.351 0.000 0.887 97 S HN 0.456 nan 8.310 nan 0.000 0.447 98 Q N -1.010 118.806 119.800 0.026 0.000 2.079 98 Q HA -0.083 4.295 4.340 0.062 0.000 0.200 98 Q C 1.923 177.936 176.000 0.022 0.000 0.974 98 Q CA 1.564 57.381 55.803 0.024 0.000 0.840 98 Q CB -0.324 28.431 28.738 0.029 0.000 0.898 98 Q HN 0.677 nan 8.270 nan 0.000 0.430 99 F N 0.880 120.767 119.950 -0.104 0.000 2.069 99 F HA -0.282 4.281 4.527 0.060 0.000 0.298 99 F C 2.177 177.923 175.800 -0.090 0.000 1.113 99 F CA 1.274 59.212 58.000 -0.103 0.000 1.214 99 F CB -0.503 38.411 39.000 -0.143 0.000 0.978 99 F HN 0.067 nan 8.300 nan 0.000 0.474 100 C N 0.798 120.067 119.300 -0.051 0.000 2.413 100 C HA -0.168 4.329 4.460 0.062 0.000 0.277 100 C C 2.734 177.662 174.990 -0.103 0.000 1.265 100 C CA 1.186 60.147 59.018 -0.095 0.000 1.752 100 C CB -1.168 26.564 27.740 -0.013 0.000 1.998 100 C HN 0.453 nan 8.230 nan 0.000 0.489 101 K N 0.545 120.906 120.400 -0.065 0.000 2.025 101 K HA -0.187 4.171 4.320 0.062 0.000 0.207 101 K C 2.111 178.646 176.600 -0.108 0.000 1.049 101 K CA 1.335 57.588 56.287 -0.055 0.000 0.933 101 K CB -0.302 32.177 32.500 -0.035 0.000 0.714 101 K HN 0.568 nan 8.250 nan 0.000 0.438 102 E N 0.889 120.991 120.200 -0.164 0.000 2.130 102 E HA -0.218 4.170 4.350 0.062 0.000 0.196 102 E C 1.327 177.782 176.600 -0.241 0.000 0.998 102 E CA 1.287 57.569 56.400 -0.196 0.000 0.806 102 E CB 0.276 29.833 29.700 -0.238 0.000 0.738 102 E HN 0.019 nan 8.360 nan 0.000 0.459 103 K N -0.810 119.377 120.400 -0.355 0.000 2.418 103 K HA 0.054 4.411 4.320 0.062 0.000 0.195 103 K C 1.081 177.605 176.600 -0.127 0.000 1.035 103 K CA 0.797 56.912 56.287 -0.286 0.000 1.003 103 K CB 0.268 32.517 32.500 -0.417 0.000 0.793 103 K HN 0.308 nan 8.250 nan 0.000 0.494 104 G N 1.452 110.201 108.800 -0.086 0.000 2.221 104 G HA2 -0.228 3.769 3.960 0.062 0.000 0.265 104 G HA3 -0.228 3.769 3.960 0.062 0.000 0.265 104 G C -0.086 174.840 174.900 0.044 0.000 1.041 104 G CA 0.313 45.407 45.100 -0.011 0.000 0.807 104 G HN 0.116 nan 8.290 nan 0.000 0.502 105 V N 0.587 120.531 119.914 0.050 0.000 2.435 105 V HA 0.603 4.760 4.120 0.062 0.000 0.290 105 V C 0.561 176.791 176.094 0.227 0.000 1.030 105 V CA -1.080 61.302 62.300 0.136 0.000 0.881 105 V CB 1.530 33.413 31.823 0.100 0.000 0.983 105 V HN 0.402 nan 8.190 nan 0.000 0.445 106 F N 6.171 126.226 119.950 0.173 0.000 2.578 106 F HA 0.261 4.830 4.527 0.070 0.000 0.381 106 F C -0.527 175.448 175.800 0.292 0.000 1.069 106 F CA 0.040 58.164 58.000 0.208 0.000 1.231 106 F CB 0.062 39.179 39.000 0.196 0.000 1.086 106 F HN 0.540 nan 8.300 nan 0.000 0.564 107 Y N 8.525 128.481 120.300 -0.574 0.000 2.341 107 Y HA 0.454 5.033 4.550 0.048 0.000 0.338 107 Y C -1.149 174.194 175.900 -0.927 0.000 0.965 107 Y CA -2.070 55.719 58.100 -0.518 0.000 1.108 107 Y CB 1.379 39.702 38.460 -0.229 0.000 1.180 107 Y HN 0.677 nan 8.280 nan 0.000 0.458 108 M N 10.926 129.935 119.600 -0.985 0.000 2.023 108 M HA 0.469 4.986 4.480 0.062 0.000 0.325 108 M C -2.904 172.771 176.300 -1.042 0.000 0.963 108 M CA -2.053 52.662 55.300 -0.975 0.000 0.928 108 M CB 1.177 33.473 32.600 -0.507 0.000 1.429 108 M HN 0.389 nan 8.290 nan 0.000 0.404 109 P HA 0.294 nan 4.420 nan 0.000 0.274 109 P C -0.372 176.660 177.300 -0.447 0.000 1.237 109 P CA -0.093 62.423 63.100 -0.973 0.000 0.793 109 P CB 0.937 32.062 31.700 -0.959 0.000 0.977 110 G N 0.232 108.885 108.800 -0.246 0.000 2.356 110 G HA2 0.571 4.568 3.960 0.062 0.000 0.322 110 G HA3 0.571 4.568 3.960 0.062 0.000 0.322 110 G C -0.462 174.427 174.900 -0.018 0.000 1.125 110 G CA -0.562 44.495 45.100 -0.072 0.000 0.885 110 G HN 0.493 nan 8.290 nan 0.000 0.467 111 V N 0.610 120.531 119.914 0.013 0.000 3.040 111 V HA 0.757 4.914 4.120 0.062 0.000 0.312 111 V C 0.292 176.353 176.094 -0.054 0.000 1.115 111 V CA -1.032 61.277 62.300 0.016 0.000 0.998 111 V CB 2.155 34.013 31.823 0.058 0.000 1.042 111 V HN 0.779 nan 8.190 nan 0.000 0.433 112 M N 1.577 121.126 119.600 -0.084 0.000 2.231 112 M HA 0.310 4.828 4.480 0.062 0.000 0.347 112 M C 0.248 176.444 176.300 -0.173 0.000 0.901 112 M CA 0.722 55.870 55.300 -0.255 0.000 1.064 112 M CB 0.848 33.333 32.600 -0.192 0.000 1.861 112 M HN 1.090 nan 8.290 nan 0.000 0.638 113 T N -3.420 111.183 114.554 0.082 0.000 2.896 113 T HA 0.523 4.910 4.350 0.062 0.000 0.297 113 T C -2.707 172.168 174.700 0.292 0.000 1.108 113 T CA -1.481 60.769 62.100 0.250 0.000 1.004 113 T CB 1.795 70.743 68.868 0.135 0.000 1.159 113 T HN -0.237 nan 8.240 nan 0.000 0.499 114 P HA -0.042 nan 4.420 nan 0.000 0.216 114 P C 1.503 178.856 177.300 0.089 0.000 1.150 114 P CA 1.235 64.438 63.100 0.171 0.000 0.837 114 P CB -0.100 31.725 31.700 0.208 0.000 0.786 115 T N -0.557 114.056 114.554 0.098 0.000 2.777 115 T HA -0.132 4.255 4.350 0.062 0.000 0.266 115 T C 1.593 176.317 174.700 0.040 0.000 1.040 115 T CA 1.285 63.425 62.100 0.067 0.000 1.141 115 T CB -0.659 68.249 68.868 0.067 0.000 0.868 115 T HN 0.320 nan 8.240 nan 0.000 0.444 116 E N 0.875 121.105 120.200 0.050 0.000 2.110 116 E HA -0.077 4.310 4.350 0.062 0.000 0.193 116 E C 2.184 178.786 176.600 0.003 0.000 0.988 116 E CA 0.740 57.159 56.400 0.032 0.000 0.804 116 E CB -0.294 29.431 29.700 0.042 0.000 0.745 116 E HN 0.370 nan 8.360 nan 0.000 0.458 117 L N 0.724 121.948 121.223 0.001 0.000 2.012 117 L HA -0.196 4.181 4.340 0.062 0.000 0.210 117 L C 2.302 179.062 176.870 -0.183 0.000 1.073 117 L CA 1.157 55.945 54.840 -0.088 0.000 0.748 117 L CB -0.103 41.877 42.059 -0.131 0.000 0.891 117 L HN 0.014 nan 8.230 nan 0.000 0.431 118 V N 0.105 119.913 119.914 -0.176 0.000 2.358 118 V HA -0.270 3.888 4.120 0.062 0.000 0.246 118 V C 2.530 178.599 176.094 -0.041 0.000 1.047 118 V CA 1.976 64.202 62.300 -0.123 0.000 1.035 118 V CB -0.570 31.244 31.823 -0.014 0.000 0.658 118 V HN 0.448 nan 8.190 nan 0.000 0.452 119 K N 0.466 120.858 120.400 -0.014 0.000 2.032 119 K HA -0.197 4.161 4.320 0.062 0.000 0.209 119 K C 2.315 178.925 176.600 0.018 0.000 1.048 119 K CA 1.651 57.943 56.287 0.010 0.000 0.927 119 K CB -0.481 32.031 32.500 0.020 0.000 0.712 119 K HN 0.479 nan 8.250 nan 0.000 0.441 120 A N 1.322 124.144 122.820 0.003 0.000 1.902 120 A HA -0.176 4.181 4.320 0.062 0.000 0.217 120 A C 2.153 179.773 177.584 0.060 0.000 1.181 120 A CA 1.631 53.696 52.037 0.047 0.000 0.623 120 A CB -0.495 18.477 19.000 -0.047 0.000 0.818 120 A HN 0.201 nan 8.150 nan 0.000 0.443 121 M N -0.872 118.713 119.600 -0.026 0.000 2.159 121 M HA -0.154 4.363 4.480 0.062 0.000 0.263 121 M C 1.982 178.263 176.300 -0.031 0.000 1.063 121 M CA 1.611 56.886 55.300 -0.043 0.000 1.110 121 M CB -0.316 32.240 32.600 -0.073 0.000 1.374 121 M HN 0.304 nan 8.290 nan 0.000 0.411 122 K N 0.428 120.820 120.400 -0.013 0.000 2.283 122 K HA -0.017 4.341 4.320 0.062 0.000 0.202 122 K C 1.436 178.022 176.600 -0.023 0.000 1.048 122 K CA 0.776 57.057 56.287 -0.009 0.000 0.948 122 K CB -0.084 32.420 32.500 0.007 0.000 0.742 122 K HN 0.350 nan 8.250 nan 0.000 0.458 123 L N -0.376 120.837 121.223 -0.017 0.000 2.612 123 L HA 0.111 4.488 4.340 0.062 0.000 0.230 123 L C 1.022 177.733 176.870 -0.264 0.000 1.140 123 L CA 0.273 55.081 54.840 -0.053 0.000 0.896 123 L CB 0.156 42.269 42.059 0.090 0.000 1.065 123 L HN 0.407 nan 8.230 nan 0.000 0.447 124 G N -1.176 107.480 108.800 -0.241 0.000 2.176 124 G HA2 -0.206 3.791 3.960 0.062 0.000 0.232 124 G HA3 -0.206 3.791 3.960 0.062 0.000 0.232 124 G C 0.111 174.785 174.900 -0.376 0.000 0.986 124 G CA -0.559 44.365 45.100 -0.293 0.000 0.643 124 G HN 0.378 nan 8.290 nan 0.000 0.522 125 H N 0.902 119.928 119.070 -0.074 0.000 2.562 125 H HA 0.512 5.105 4.556 0.062 0.000 0.314 125 H C 1.342 176.595 175.328 -0.125 0.000 1.079 125 H CA 0.848 56.823 56.048 -0.121 0.000 1.349 125 H CB 1.526 31.169 29.762 -0.198 0.000 1.432 125 H HN 0.359 nan 8.280 nan 0.000 0.479 126 T N -0.211 114.343 114.554 -0.000 0.000 2.975 126 T HA 0.282 4.670 4.350 0.062 0.000 0.261 126 T C 0.718 175.345 174.700 -0.121 0.000 0.984 126 T CA -0.058 62.000 62.100 -0.071 0.000 0.911 126 T CB 0.292 69.132 68.868 -0.047 0.000 1.127 126 T HN 0.279 nan 8.240 nan 0.000 0.514 127 I N 2.742 123.275 120.570 -0.062 0.000 2.328 127 I HA 0.440 4.647 4.170 0.062 0.000 0.287 127 I C -1.216 174.789 176.117 -0.188 0.000 1.012 127 I CA -1.030 60.206 61.300 -0.105 0.000 1.195 127 I CB 1.385 39.403 38.000 0.030 0.000 1.350 127 I HN 0.036 nan 8.210 nan 0.000 0.464 128 L N 6.772 127.845 121.223 -0.250 0.000 2.346 128 L HA 0.439 4.816 4.340 0.062 0.000 0.274 128 L C 0.017 176.855 176.870 -0.053 0.000 1.007 128 L CA -0.805 53.919 54.840 -0.194 0.000 0.818 128 L CB 1.670 43.636 42.059 -0.155 0.000 1.284 128 L HN 0.456 nan 8.230 nan 0.000 0.424 129 K N 2.418 122.762 120.400 -0.094 0.000 2.249 129 K HA 0.439 4.796 4.320 0.062 0.000 0.280 129 K C -0.984 175.649 176.600 0.055 0.000 1.033 129 K CA -0.493 55.771 56.287 -0.038 0.000 0.946 129 K CB 0.791 33.230 32.500 -0.101 0.000 1.005 129 K HN 0.454 nan 8.250 nan 0.000 0.469 130 L N 6.576 127.818 121.223 0.033 0.000 2.277 130 L HA 0.463 4.840 4.340 0.062 0.000 0.284 130 L C -1.769 175.065 176.870 -0.060 0.000 1.028 130 L CA -0.276 54.514 54.840 -0.083 0.000 0.835 130 L CB 0.459 42.349 42.059 -0.282 0.000 1.215 130 L HN 0.669 nan 8.230 nan 0.000 0.425 131 F N 7.566 127.396 119.950 -0.200 0.000 2.574 131 F HA 0.765 5.321 4.527 0.048 0.000 0.313 131 F C -2.577 173.142 175.800 -0.135 0.000 1.130 131 F CA -2.046 55.862 58.000 -0.153 0.000 0.936 131 F CB 1.873 40.814 39.000 -0.097 0.000 1.219 131 F HN 0.394 nan 8.300 nan 0.000 0.445 132 P HA 0.273 nan 4.420 nan 0.000 0.287 132 P C 0.389 177.518 177.300 -0.285 0.000 1.294 132 P CA -0.136 62.493 63.100 -0.786 0.000 0.776 132 P CB 1.500 32.715 31.700 -0.807 0.000 0.889 133 G N 2.997 111.720 108.800 -0.128 0.000 2.418 133 G HA2 -0.270 3.727 3.960 0.062 0.000 0.217 133 G HA3 -0.270 3.727 3.960 0.062 0.000 0.217 133 G C 1.277 176.343 174.900 0.277 0.000 1.158 133 G CA 0.417 45.493 45.100 -0.039 0.000 0.771 133 G HN 0.567 nan 8.290 nan 0.000 0.545 134 E N -0.214 120.110 120.200 0.206 0.000 2.130 134 E HA -0.128 4.259 4.350 0.062 0.000 0.196 134 E C 2.563 179.215 176.600 0.086 0.000 0.998 134 E CA 1.127 57.650 56.400 0.204 0.000 0.806 134 E CB -0.039 29.733 29.700 0.120 0.000 0.738 134 E HN 0.303 nan 8.360 nan 0.000 0.459 135 V N 0.309 120.223 119.914 -0.001 0.000 2.323 135 V HA -0.193 3.965 4.120 0.062 0.000 0.244 135 V C 2.382 178.457 176.094 -0.031 0.000 1.041 135 V CA 1.566 63.840 62.300 -0.045 0.000 1.025 135 V CB 0.119 31.872 31.823 -0.117 0.000 0.656 135 V HN 0.435 nan 8.190 nan 0.000 0.451 136 V N -1.737 118.150 119.914 -0.046 0.000 2.878 136 V HA 0.552 4.709 4.120 0.062 0.000 0.250 136 V C 1.151 177.287 176.094 0.071 0.000 1.075 136 V CA 0.527 62.813 62.300 -0.024 0.000 1.096 136 V CB -1.048 30.622 31.823 -0.255 0.000 0.724 136 V HN 0.827 nan 8.190 nan 0.000 0.467 137 G N 0.651 109.522 108.800 0.118 0.000 2.829 137 G HA2 -0.149 3.849 3.960 0.062 0.000 0.628 137 G HA3 -0.149 3.849 3.960 0.062 0.000 0.628 137 G C -1.410 173.337 174.900 -0.254 0.000 1.412 137 G CA -0.161 44.871 45.100 -0.113 0.000 0.864 137 G HN 0.341 nan 8.290 nan 0.000 0.544 138 P HA -0.100 nan 4.420 nan 0.000 0.219 138 P C 1.831 179.067 177.300 -0.106 0.000 1.146 138 P CA 1.786 64.592 63.100 -0.490 0.000 0.808 138 P CB -0.016 31.343 31.700 -0.567 0.000 0.779 139 Q N -1.604 118.139 119.800 -0.094 0.000 2.152 139 Q HA -0.181 4.196 4.340 0.062 0.000 0.206 139 Q C 1.938 177.964 176.000 0.044 0.000 0.985 139 Q CA 1.394 57.187 55.803 -0.017 0.000 0.863 139 Q CB -1.214 27.516 28.738 -0.014 0.000 0.904 139 Q HN 0.279 nan 8.270 nan 0.000 0.422 140 F N -0.044 119.874 119.950 -0.053 0.000 2.113 140 F HA -0.199 4.363 4.527 0.059 0.000 0.297 140 F C 1.845 177.604 175.800 -0.067 0.000 1.103 140 F CA 0.972 58.937 58.000 -0.057 0.000 1.248 140 F CB -0.082 38.865 39.000 -0.088 0.000 0.999 140 F HN -0.136 nan 8.300 nan 0.000 0.475 141 V N 0.969 121.003 119.914 0.200 0.000 2.287 141 V HA -0.347 3.811 4.120 0.062 0.000 0.248 141 V C 2.314 178.490 176.094 0.135 0.000 1.053 141 V CA 2.316 64.707 62.300 0.152 0.000 1.027 141 V CB -0.773 31.205 31.823 0.258 0.000 0.646 141 V HN 0.295 nan 8.190 nan 0.000 0.447 142 K N 0.418 120.866 120.400 0.081 0.000 2.063 142 K HA -0.166 4.192 4.320 0.062 0.000 0.208 142 K C 2.277 178.882 176.600 0.008 0.000 1.048 142 K CA 1.558 57.874 56.287 0.048 0.000 0.928 142 K CB -0.465 32.046 32.500 0.019 0.000 0.713 142 K HN 0.488 nan 8.250 nan 0.000 0.442 143 A N 1.031 123.819 122.820 -0.053 0.000 2.019 143 A HA -0.120 4.237 4.320 0.062 0.000 0.219 143 A C 1.991 179.524 177.584 -0.085 0.000 1.164 143 A CA 1.261 53.236 52.037 -0.103 0.000 0.644 143 A CB -0.251 18.636 19.000 -0.188 0.000 0.805 143 A HN 0.133 nan 8.150 nan 0.000 0.449 144 M N -1.141 118.436 119.600 -0.039 0.000 2.506 144 M HA 0.056 4.574 4.480 0.062 0.000 0.260 144 M C 1.701 178.119 176.300 0.196 0.000 1.104 144 M CA 1.021 56.419 55.300 0.163 0.000 1.112 144 M CB -0.866 31.955 32.600 0.368 0.000 1.401 144 M HN 0.248 nan 8.290 nan 0.000 0.473 145 K N 0.633 121.108 120.400 0.125 0.000 2.032 145 K HA -0.063 4.294 4.320 0.062 0.000 0.209 145 K C 2.013 178.630 176.600 0.029 0.000 1.048 145 K CA 1.721 58.066 56.287 0.098 0.000 0.927 145 K CB -0.961 31.582 32.500 0.072 0.000 0.712 145 K HN 0.398 nan 8.250 nan 0.000 0.441 146 G N 1.065 109.852 108.800 -0.021 0.000 2.552 146 G HA2 -0.201 3.796 3.960 0.062 0.000 0.216 146 G HA3 -0.201 3.796 3.960 0.062 0.000 0.216 146 G C -0.874 173.934 174.900 -0.154 0.000 1.240 146 G CA 0.948 46.005 45.100 -0.073 0.000 0.796 146 G HN 0.348 nan 8.290 nan 0.000 0.568 147 P HA 0.061 nan 4.420 nan 0.000 0.222 147 P C 0.003 176.828 177.300 -0.792 0.000 1.153 147 P CA 0.780 63.499 63.100 -0.636 0.000 0.798 147 P CB 0.040 31.162 31.700 -0.963 0.000 0.796 148 F N 0.835 120.792 119.950 0.012 0.000 2.542 148 F HA 0.335 4.904 4.527 0.071 0.000 0.323 148 F C -1.444 174.362 175.800 0.009 0.000 1.411 148 F CA -2.060 55.948 58.000 0.013 0.000 1.124 148 F CB 1.079 40.097 39.000 0.030 0.000 1.331 148 F HN -0.125 nan 8.300 nan 0.000 0.560 149 P HA -0.165 nan 4.420 nan 0.000 0.222 149 P C 0.879 178.220 177.300 0.068 0.000 1.147 149 P CA 1.296 64.441 63.100 0.075 0.000 0.790 149 P CB 0.181 31.902 31.700 0.034 0.000 0.780 150 N N -0.189 118.555 118.700 0.073 0.000 2.412 150 N HA 0.004 4.781 4.740 0.062 0.000 0.184 150 N C 0.234 175.739 175.510 -0.009 0.000 1.101 150 N CA 0.189 53.260 53.050 0.035 0.000 0.881 150 N CB -0.450 38.060 38.487 0.038 0.000 0.969 150 N HN 0.000 nan 8.380 nan 0.000 0.459 151 V N 1.116 121.015 119.914 -0.025 0.000 2.481 151 V HA 0.276 4.433 4.120 0.062 0.000 0.286 151 V C 0.080 176.006 176.094 -0.279 0.000 1.042 151 V CA -0.611 61.573 62.300 -0.192 0.000 0.928 151 V CB 1.359 33.023 31.823 -0.266 0.000 0.986 151 V HN 0.102 nan 8.190 nan 0.000 0.462 152 K N 3.906 124.089 120.400 -0.362 0.000 2.316 152 K HA 0.655 5.012 4.320 0.062 0.000 0.251 152 K C -1.414 174.932 176.600 -0.423 0.000 0.934 152 K CA -0.351 55.780 56.287 -0.259 0.000 0.802 152 K CB 2.167 34.607 32.500 -0.099 0.000 1.171 152 K HN 0.431 nan 8.250 nan 0.000 0.426 153 F N 0.722 120.681 119.950 0.015 0.000 2.492 153 F HA 0.408 4.967 4.527 0.054 0.000 0.327 153 F C -0.042 175.707 175.800 -0.085 0.000 1.079 153 F CA -1.084 56.901 58.000 -0.025 0.000 0.967 153 F CB 1.820 40.836 39.000 0.026 0.000 1.169 153 F HN 0.035 nan 8.300 nan 0.000 0.472 154 V N 4.004 123.969 119.914 0.086 0.000 2.289 154 V HA 0.268 4.426 4.120 0.062 0.000 0.272 154 V C -2.326 173.681 176.094 -0.144 0.000 1.026 154 V CA -1.842 60.428 62.300 -0.049 0.000 0.807 154 V CB 0.618 32.405 31.823 -0.061 0.000 1.044 154 V HN 0.443 nan 8.190 nan 0.000 0.443 155 P HA 0.315 nan 4.420 nan 0.000 0.271 155 P C -0.270 176.750 177.300 -0.466 0.000 1.216 155 P CA 0.312 63.043 63.100 -0.615 0.000 0.771 155 P CB 1.027 31.794 31.700 -1.556 0.000 0.864 156 T N 0.653 115.057 114.554 -0.250 0.000 2.933 156 T HA 0.675 5.063 4.350 0.062 0.000 0.305 156 T C -0.377 174.404 174.700 0.135 0.000 1.092 156 T CA -0.205 61.849 62.100 -0.075 0.000 1.008 156 T CB 1.733 70.581 68.868 -0.034 0.000 1.102 156 T HN 0.687 nan 8.240 nan 0.000 0.469 157 G N 0.534 109.420 108.800 0.143 0.000 3.017 157 G HA2 0.415 4.413 3.960 0.062 0.000 0.680 157 G HA3 0.415 4.413 3.960 0.062 0.000 0.680 157 G C 0.706 175.675 174.900 0.115 0.000 1.179 157 G CA 0.069 45.300 45.100 0.219 0.000 1.142 157 G HN 1.830 nan 8.290 nan 0.000 0.489 158 G N -0.842 108.029 108.800 0.118 0.000 2.143 158 G HA2 0.018 4.015 3.960 0.062 0.000 0.248 158 G HA3 0.018 4.015 3.960 0.062 0.000 0.248 158 G C 0.638 175.647 174.900 0.183 0.000 0.991 158 G CA 0.630 45.810 45.100 0.133 0.000 0.689 158 G HN 1.881 nan 8.290 nan 0.000 0.522 159 V N 1.464 121.467 119.914 0.148 0.000 2.555 159 V HA 0.533 4.690 4.120 0.062 0.000 0.286 159 V C 0.520 176.772 176.094 0.263 0.000 1.044 159 V CA 0.376 62.799 62.300 0.205 0.000 1.026 159 V CB 1.000 32.840 31.823 0.030 0.000 0.981 159 V HN 0.859 nan 8.190 nan 0.000 0.480 160 N N 3.525 122.450 118.700 0.374 0.000 3.204 160 N HA 0.416 5.193 4.740 0.062 0.000 0.285 160 N C 0.162 175.908 175.510 0.393 0.000 1.536 160 N CA -0.974 52.350 53.050 0.457 0.000 0.832 160 N CB 1.000 39.653 38.487 0.277 0.000 1.645 160 N HN 0.193 nan 8.380 nan 0.000 0.586 161 L N -0.439 120.842 121.223 0.098 0.000 2.191 161 L HA -0.073 4.305 4.340 0.062 0.000 0.212 161 L C 0.752 177.621 176.870 -0.002 0.000 1.103 161 L CA 1.329 56.059 54.840 -0.183 0.000 0.769 161 L CB -0.429 41.411 42.059 -0.364 0.000 0.908 161 L HN 0.572 nan 8.230 nan 0.000 0.438 162 D N -0.056 120.376 120.400 0.054 0.000 2.183 162 D HA -0.117 4.560 4.640 0.062 0.000 0.203 162 D C 1.466 177.815 176.300 0.083 0.000 0.969 162 D CA 1.227 55.259 54.000 0.054 0.000 0.842 162 D CB -0.247 40.583 40.800 0.050 0.000 0.957 162 D HN 0.527 nan 8.370 nan 0.000 0.484 163 N N -0.096 118.693 118.700 0.148 0.000 2.197 163 N HA -0.054 4.723 4.740 0.062 0.000 0.201 163 N C 1.410 177.089 175.510 0.282 0.000 1.148 163 N CA -0.082 53.057 53.050 0.149 0.000 0.883 163 N CB -0.161 38.405 38.487 0.132 0.000 1.012 163 N HN -0.045 nan 8.380 nan 0.000 0.507 164 V N 0.429 120.568 119.914 0.376 0.000 2.332 164 V HA -0.280 3.877 4.120 0.062 0.000 0.248 164 V C 1.829 178.219 176.094 0.494 0.000 1.055 164 V CA 1.898 64.504 62.300 0.509 0.000 1.038 164 V CB -0.703 31.447 31.823 0.545 0.000 0.651 164 V HN 0.581 nan 8.190 nan 0.000 0.450 165 c N -0.339 118.457 118.600 0.327 0.000 2.446 165 c HA -0.047 4.561 4.570 0.062 0.000 0.279 165 c C 2.518 176.744 174.090 0.227 0.000 1.366 165 c CA 1.039 57.549 56.329 0.302 0.000 1.763 165 c CB -0.991 41.622 42.510 0.171 0.000 1.929 165 c HN 0.738 nan 8.230 nan 0.000 0.509 166 E N -0.137 120.126 120.200 0.104 0.000 2.110 166 E HA -0.198 4.189 4.350 0.062 0.000 0.193 166 E C 1.758 178.331 176.600 -0.045 0.000 0.988 166 E CA 1.501 57.877 56.400 -0.040 0.000 0.804 166 E CB -0.179 29.406 29.700 -0.192 0.000 0.745 166 E HN 0.757 nan 8.360 nan 0.000 0.458 167 W N -0.883 120.437 121.300 0.034 0.000 2.379 167 W HA -0.071 4.626 4.660 0.062 0.000 0.307 167 W C 1.907 178.350 176.519 -0.126 0.000 1.200 167 W CA 0.594 57.889 57.345 -0.084 0.000 1.297 167 W CB -0.442 28.901 29.460 -0.195 0.000 1.140 167 W HN 0.063 nan 8.180 nan 0.000 0.507 168 F N 0.620 120.756 119.950 0.310 0.000 2.234 168 F HA -0.147 4.419 4.527 0.065 0.000 0.299 168 F C 2.222 178.110 175.800 0.146 0.000 1.087 168 F CA 1.327 59.452 58.000 0.207 0.000 1.340 168 F CB -0.545 38.554 39.000 0.165 0.000 1.031 168 F HN -0.245 nan 8.300 nan 0.000 0.500 169 K N 0.089 120.649 120.400 0.266 0.000 2.103 169 K HA -0.144 4.214 4.320 0.062 0.000 0.207 169 K C 2.195 178.867 176.600 0.120 0.000 1.048 169 K CA 1.215 57.594 56.287 0.154 0.000 0.930 169 K CB -0.438 32.119 32.500 0.094 0.000 0.716 169 K HN 0.247 nan 8.250 nan 0.000 0.444 170 A N 0.384 123.272 122.820 0.113 0.000 2.119 170 A HA 0.082 4.440 4.320 0.062 0.000 0.217 170 A C 1.269 178.943 177.584 0.150 0.000 1.153 170 A CA 1.201 53.301 52.037 0.105 0.000 0.692 170 A CB -0.119 18.928 19.000 0.078 0.000 0.799 170 A HN 0.433 nan 8.150 nan 0.000 0.458 171 G N -1.602 107.305 108.800 0.178 0.000 2.237 171 G HA2 -0.046 3.951 3.960 0.062 0.000 0.153 171 G HA3 -0.046 3.951 3.960 0.062 0.000 0.153 171 G C -0.104 174.912 174.900 0.194 0.000 1.039 171 G CA -0.097 45.113 45.100 0.182 0.000 0.719 171 G HN 0.604 nan 8.290 nan 0.000 0.491 172 V N 1.342 121.351 119.914 0.158 0.000 2.785 172 V HA 0.417 4.574 4.120 0.062 0.000 0.300 172 V C 1.715 177.875 176.094 0.110 0.000 1.062 172 V CA -0.208 62.148 62.300 0.094 0.000 1.029 172 V CB 1.637 33.424 31.823 -0.061 0.000 1.024 172 V HN 0.313 nan 8.190 nan 0.000 0.477 173 L N 3.062 124.352 121.223 0.110 0.000 2.095 173 L HA 0.291 4.669 4.340 0.062 0.000 0.204 173 L C 0.614 177.638 176.870 0.256 0.000 1.080 173 L CA 2.012 56.948 54.840 0.161 0.000 0.759 173 L CB 0.184 42.297 42.059 0.090 0.000 0.914 173 L HN 0.822 nan 8.230 nan 0.000 0.439 174 A N -1.207 121.708 122.820 0.159 0.000 2.564 174 A HA 0.546 4.904 4.320 0.062 0.000 0.291 174 A C -1.194 176.391 177.584 0.001 0.000 1.102 174 A CA 0.039 52.224 52.037 0.246 0.000 0.660 174 A CB 1.230 20.430 19.000 0.334 0.000 1.283 174 A HN 0.024 nan 8.150 nan 0.000 0.430 175 V N -1.680 118.272 119.914 0.063 0.000 2.769 175 V HA 0.939 5.097 4.120 0.062 0.000 0.312 175 V C 0.258 176.340 176.094 -0.020 0.000 1.061 175 V CA -0.126 62.119 62.300 -0.093 0.000 0.931 175 V CB 1.494 33.243 31.823 -0.122 0.000 1.010 175 V HN 1.817 nan 8.190 nan 0.000 0.433 176 G N 1.973 110.724 108.800 -0.082 0.000 2.319 176 G HA2 0.585 4.583 3.960 0.062 0.000 0.308 176 G HA3 0.585 4.583 3.960 0.062 0.000 0.308 176 G C -0.851 173.988 174.900 -0.101 0.000 1.117 176 G CA -0.506 44.564 45.100 -0.049 0.000 0.903 176 G HN 0.990 nan 8.290 nan 0.000 0.436 177 V N 2.742 122.575 119.914 -0.135 0.000 2.448 177 V HA 0.705 4.862 4.120 0.062 0.000 0.295 177 V C 0.884 176.889 176.094 -0.148 0.000 1.025 177 V CA 0.140 62.311 62.300 -0.216 0.000 0.859 177 V CB 1.174 32.671 31.823 -0.544 0.000 0.988 177 V HN 0.846 nan 8.190 nan 0.000 0.431 178 G N 2.582 111.332 108.800 -0.084 0.000 2.968 178 G HA2 0.120 4.117 3.960 0.062 0.000 0.206 178 G HA3 0.120 4.117 3.960 0.062 0.000 0.206 178 G C 1.503 176.392 174.900 -0.018 0.000 2.051 178 G CA 0.751 45.829 45.100 -0.038 0.000 0.773 178 G HN 0.760 nan 8.290 nan 0.000 0.741 179 S N 0.864 116.576 115.700 0.019 0.000 2.400 179 S HA 0.004 4.511 4.470 0.062 0.000 0.232 179 S C 2.458 177.098 174.600 0.066 0.000 1.025 179 S CA 1.753 59.978 58.200 0.041 0.000 0.993 179 S CB -0.561 62.670 63.200 0.051 0.000 0.808 179 S HN 0.824 nan 8.310 nan 0.000 0.478 180 A N 0.886 123.760 122.820 0.090 0.000 2.125 180 A HA 0.240 4.597 4.320 0.062 0.000 0.219 180 A C 2.168 179.885 177.584 0.222 0.000 1.156 180 A CA 1.142 53.291 52.037 0.187 0.000 0.671 180 A CB -0.498 18.688 19.000 0.309 0.000 0.794 180 A HN 0.594 nan 8.150 nan 0.000 0.459 181 L N -2.041 119.211 121.223 0.048 0.000 2.349 181 L HA 0.160 4.537 4.340 0.062 0.000 0.200 181 L C 2.024 178.925 176.870 0.052 0.000 1.064 181 L CA 0.655 55.514 54.840 0.032 0.000 0.821 181 L CB 0.358 42.308 42.059 -0.181 0.000 1.027 181 L HN 0.169 nan 8.230 nan 0.000 0.476 182 V N 0.189 120.116 119.914 0.022 0.000 3.590 182 V HA 0.051 4.208 4.120 0.062 0.000 0.265 182 V C 0.722 176.836 176.094 0.033 0.000 1.239 182 V CA 0.217 62.530 62.300 0.023 0.000 1.117 182 V CB -0.004 31.821 31.823 0.004 0.000 0.818 182 V HN 0.208 nan 8.190 nan 0.000 0.451 183 K N 0.604 121.029 120.400 0.042 0.000 2.298 183 K HA 0.540 4.897 4.320 0.062 0.000 0.280 183 K C 0.302 176.930 176.600 0.046 0.000 1.032 183 K CA 0.809 57.121 56.287 0.041 0.000 0.958 183 K CB 1.070 33.596 32.500 0.044 0.000 0.978 183 K HN 0.406 nan 8.250 nan 0.000 0.472 184 G N 0.676 109.499 108.800 0.037 0.000 2.347 184 G HA2 -0.116 3.882 3.960 0.062 0.000 0.341 184 G HA3 -0.116 3.882 3.960 0.062 0.000 0.341 184 G C -0.600 174.319 174.900 0.031 0.000 1.287 184 G CA -0.741 44.381 45.100 0.036 0.000 0.984 184 G HN 0.603 nan 8.290 nan 0.000 0.526 185 T N -0.794 113.778 114.554 0.030 0.000 2.898 185 T HA 0.517 4.904 4.350 0.062 0.000 0.301 185 T C -1.038 173.680 174.700 0.031 0.000 1.049 185 T CA -0.290 61.826 62.100 0.027 0.000 1.095 185 T CB 1.544 70.426 68.868 0.024 0.000 0.976 185 T HN 0.253 nan 8.240 nan 0.000 0.539 186 P HA -0.132 nan 4.420 nan 0.000 0.217 186 P C 1.194 178.516 177.300 0.037 0.000 1.151 186 P CA 1.158 64.279 63.100 0.036 0.000 0.849 186 P CB 0.024 31.745 31.700 0.035 0.000 0.787 187 D N -0.629 119.790 120.400 0.031 0.000 2.117 187 D HA -0.187 4.490 4.640 0.062 0.000 0.197 187 D C 1.948 178.268 176.300 0.034 0.000 0.987 187 D CA 1.083 55.101 54.000 0.030 0.000 0.829 187 D CB -0.441 40.373 40.800 0.024 0.000 0.961 187 D HN 0.359 nan 8.370 nan 0.000 0.460 188 E N 0.785 121.006 120.200 0.035 0.000 2.058 188 E HA -0.152 4.235 4.350 0.062 0.000 0.194 188 E C 2.193 178.826 176.600 0.055 0.000 0.997 188 E CA 0.855 57.281 56.400 0.042 0.000 0.801 188 E CB 0.146 29.871 29.700 0.040 0.000 0.746 188 E HN -0.031 nan 8.360 nan 0.000 0.450 189 V N 1.035 120.982 119.914 0.054 0.000 2.343 189 V HA -0.248 3.909 4.120 0.062 0.000 0.247 189 V C 2.583 178.718 176.094 0.068 0.000 1.051 189 V CA 2.108 64.447 62.300 0.065 0.000 1.036 189 V CB -0.604 31.251 31.823 0.053 0.000 0.654 189 V HN 0.297 nan 8.190 nan 0.000 0.451 190 R N 0.081 120.613 120.500 0.053 0.000 2.083 190 R HA -0.258 4.119 4.340 0.062 0.000 0.237 190 R C 2.347 178.676 176.300 0.049 0.000 1.137 190 R CA 2.258 58.386 56.100 0.045 0.000 0.951 190 R CB -0.196 30.124 30.300 0.034 0.000 0.851 190 R HN 0.594 nan 8.270 nan 0.000 0.434 191 E N 0.448 120.677 120.200 0.048 0.000 2.150 191 E HA -0.140 4.248 4.350 0.062 0.000 0.193 191 E C 1.600 178.240 176.600 0.067 0.000 0.985 191 E CA 1.365 57.791 56.400 0.045 0.000 0.814 191 E CB 0.177 29.896 29.700 0.033 0.000 0.752 191 E HN 0.248 nan 8.360 nan 0.000 0.466 192 K N -0.117 120.343 120.400 0.100 0.000 2.097 192 K HA -0.052 4.305 4.320 0.062 0.000 0.205 192 K C 2.153 178.913 176.600 0.266 0.000 1.050 192 K CA 0.904 57.296 56.287 0.175 0.000 0.938 192 K CB -0.144 32.484 32.500 0.213 0.000 0.718 192 K HN 0.189 nan 8.250 nan 0.000 0.442 193 A N 1.999 124.929 122.820 0.184 0.000 1.883 193 A HA -0.225 4.132 4.320 0.062 0.000 0.217 193 A C 1.954 179.631 177.584 0.155 0.000 1.186 193 A CA 1.689 53.829 52.037 0.172 0.000 0.624 193 A CB -0.331 18.723 19.000 0.089 0.000 0.822 193 A HN 0.187 nan 8.150 nan 0.000 0.444 194 K N -0.278 120.178 120.400 0.093 0.000 2.057 194 K HA -0.057 4.300 4.320 0.062 0.000 0.207 194 K C 2.306 178.940 176.600 0.057 0.000 1.049 194 K CA 1.204 57.527 56.287 0.059 0.000 0.931 194 K CB -0.370 32.147 32.500 0.028 0.000 0.714 194 K HN 0.451 nan 8.250 nan 0.000 0.440 195 A N 0.729 123.577 122.820 0.047 0.000 1.883 195 A HA -0.182 4.175 4.320 0.062 0.000 0.217 195 A C 2.027 179.570 177.584 -0.069 0.000 1.186 195 A CA 1.471 53.486 52.037 -0.037 0.000 0.624 195 A CB -0.868 18.077 19.000 -0.092 0.000 0.822 195 A HN 0.232 nan 8.150 nan 0.000 0.444 196 F N -0.371 119.606 119.950 0.044 0.000 2.102 196 F HA -0.158 4.407 4.527 0.064 0.000 0.298 196 F C 2.501 178.328 175.800 0.046 0.000 1.105 196 F CA 1.599 59.635 58.000 0.060 0.000 1.239 196 F CB -0.444 38.602 39.000 0.076 0.000 0.991 196 F HN 0.034 nan 8.300 nan 0.000 0.474 197 V N -0.009 120.029 119.914 0.207 0.000 2.332 197 V HA -0.302 3.856 4.120 0.062 0.000 0.248 197 V C 2.101 178.224 176.094 0.048 0.000 1.055 197 V CA 2.132 64.500 62.300 0.113 0.000 1.038 197 V CB -0.534 31.341 31.823 0.087 0.000 0.651 197 V HN 0.352 nan 8.190 nan 0.000 0.450 198 E N -0.328 119.891 120.200 0.031 0.000 2.107 198 E HA -0.243 4.144 4.350 0.062 0.000 0.191 198 E C 2.206 178.796 176.600 -0.017 0.000 0.982 198 E CA 1.122 57.520 56.400 -0.004 0.000 0.809 198 E CB -0.110 29.583 29.700 -0.011 0.000 0.756 198 E HN 0.393 nan 8.360 nan 0.000 0.459 199 K N 1.531 121.920 120.400 -0.018 0.000 2.026 199 K HA -0.137 4.221 4.320 0.062 0.000 0.208 199 K C 1.811 178.408 176.600 -0.005 0.000 1.048 199 K CA 1.213 57.486 56.287 -0.023 0.000 0.929 199 K CB -0.314 32.146 32.500 -0.067 0.000 0.713 199 K HN 0.054 nan 8.250 nan 0.000 0.439 200 I N 0.508 121.080 120.570 0.003 0.000 2.179 200 I HA -0.283 3.925 4.170 0.062 0.000 0.242 200 I C 2.326 178.333 176.117 -0.183 0.000 1.088 200 I CA 1.366 62.584 61.300 -0.138 0.000 1.357 200 I CB -0.265 37.645 38.000 -0.150 0.000 1.051 200 I HN 0.153 nan 8.210 nan 0.000 0.409 201 R N 0.622 121.059 120.500 -0.106 0.000 2.193 201 R HA -0.111 4.267 4.340 0.062 0.000 0.229 201 R C 2.248 178.504 176.300 -0.074 0.000 1.110 201 R CA 1.281 57.325 56.100 -0.093 0.000 0.988 201 R CB -0.533 29.731 30.300 -0.060 0.000 0.871 201 R HN 0.482 nan 8.270 nan 0.000 0.458 202 G N 0.491 109.257 108.800 -0.057 0.000 2.551 202 G HA2 -0.095 3.902 3.960 0.062 0.000 0.216 202 G HA3 -0.095 3.902 3.960 0.062 0.000 0.216 202 G C 0.743 175.626 174.900 -0.028 0.000 1.137 202 G CA -0.016 45.062 45.100 -0.036 0.000 0.798 202 G HN 0.231 nan 8.290 nan 0.000 0.536 203 c N 0.000 118.578 118.600 -0.037 0.000 2.653 203 c HA 0.000 4.607 4.570 0.062 0.000 0.325 203 c CA 0.000 56.330 56.329 0.002 0.000 1.963 203 c CB 0.000 42.542 42.510 0.053 0.000 2.134 203 c HN 0.000 nan 8.230 nan 0.000 0.568