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 2rcb_1_B DATA FIRST_RESID 4 DATA SEQUENCE RPKLRVVTLV EHPFVFTRES DEDGQcPAGQ LcLDPGTNDS ARLDALFAAL DATA SEQUENCE VNGSVPRTLR RccYGYCIDL LERLAEDLAF DFELYIVGDG KYGALRDGRW DATA SEQUENCE TGLVGDLLAG RAHMAVTSFS INSARSQVVD FTSPFFSTSL GIMVRTRGTE DATA SEQUENCE LSGIHDPKLH HPSQGFRFGT VWESSAEAYI KASFPEMHAH MRRHSAPTTP DATA SEQUENCE HGVAMLTSDP PKLNAFIMDK SLLDYEVSID ADCKLLTVGK PFAIEGYGIG DATA SEQUENCE LPQNSPLTSN LSEFISRYKS SGFIDLLHDK WY 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.316 176.300 0.027 0.000 0.893 4 R CA 0.000 56.115 56.100 0.025 0.000 0.921 4 R CB 0.000 30.309 30.300 0.015 0.000 0.687 5 P HA 0.094 nan 4.420 nan 0.000 0.272 5 P C -1.227 176.079 177.300 0.010 0.000 1.223 5 P CA -0.264 62.834 63.100 -0.004 0.000 0.784 5 P CB 0.964 32.637 31.700 -0.046 0.000 0.923 6 K N 2.465 122.840 120.400 -0.040 0.000 2.316 6 K HA 0.391 4.710 4.320 -0.001 0.000 0.267 6 K C -0.570 175.948 176.600 -0.137 0.000 1.025 6 K CA -0.500 55.769 56.287 -0.030 0.000 0.896 6 K CB 0.196 32.677 32.500 -0.032 0.000 1.124 6 K HN 0.404 nan 8.250 nan 0.000 0.451 7 L N 4.060 125.202 121.223 -0.134 0.000 2.334 7 L HA 0.469 4.809 4.340 -0.001 0.000 0.277 7 L C 0.302 177.171 176.870 -0.001 0.000 1.075 7 L CA -0.862 53.761 54.840 -0.362 0.000 0.804 7 L CB 1.379 43.150 42.059 -0.481 0.000 1.174 7 L HN 0.569 nan 8.230 nan 0.000 0.438 8 R N 2.242 122.892 120.500 0.249 0.000 2.221 8 R HA 0.530 4.869 4.340 -0.001 0.000 0.327 8 R C -1.393 175.030 176.300 0.204 0.000 1.033 8 R CA -0.423 55.774 56.100 0.162 0.000 0.887 8 R CB 1.093 31.444 30.300 0.086 0.000 1.057 8 R HN 0.439 nan 8.270 nan 0.000 0.455 9 V N 5.689 125.708 119.914 0.175 0.000 2.448 9 V HA 0.313 4.433 4.120 -0.001 0.000 0.295 9 V C -0.374 175.694 176.094 -0.044 0.000 1.025 9 V CA -0.801 61.542 62.300 0.071 0.000 0.859 9 V CB 1.635 33.466 31.823 0.013 0.000 0.988 9 V HN 0.573 nan 8.190 nan 0.000 0.431 10 V N 4.732 124.512 119.914 -0.224 0.000 2.532 10 V HA 0.788 4.908 4.120 -0.001 0.000 0.295 10 V C 0.095 175.962 176.094 -0.378 0.000 1.041 10 V CA 0.419 62.343 62.300 -0.627 0.000 0.926 10 V CB 2.057 33.459 31.823 -0.702 0.000 0.992 10 V HN 1.054 nan 8.190 nan 0.000 0.457 11 T N 5.455 119.773 114.554 -0.394 0.000 2.804 11 T HA 0.651 5.000 4.350 -0.001 0.000 0.290 11 T C -1.568 172.952 174.700 -0.300 0.000 1.099 11 T CA -0.578 61.359 62.100 -0.270 0.000 1.011 11 T CB 1.528 70.295 68.868 -0.169 0.000 1.291 11 T HN 0.798 nan 8.240 nan 0.000 0.523 12 L N 2.105 123.158 121.223 -0.283 0.000 2.470 12 L HA 0.719 5.059 4.340 -0.001 0.000 0.268 12 L C -1.210 175.506 176.870 -0.257 0.000 0.964 12 L CA -0.844 53.795 54.840 -0.335 0.000 0.839 12 L CB 1.925 43.641 42.059 -0.570 0.000 1.276 12 L HN 0.468 nan 8.230 nan 0.000 0.403 13 V N 3.579 123.365 119.914 -0.213 0.000 2.455 13 V HA 0.395 4.514 4.120 -0.001 0.000 0.273 13 V C -0.253 175.709 176.094 -0.219 0.000 1.045 13 V CA -0.030 62.162 62.300 -0.179 0.000 0.976 13 V CB 1.026 32.775 31.823 -0.123 0.000 0.993 13 V HN 0.742 nan 8.190 nan 0.000 0.475 14 E N 3.016 123.086 120.200 -0.217 0.000 2.367 14 E HA 0.326 4.676 4.350 -0.001 0.000 0.292 14 E C -0.878 175.564 176.600 -0.264 0.000 0.900 14 E CA -0.451 55.825 56.400 -0.207 0.000 0.807 14 E CB 0.990 30.666 29.700 -0.039 0.000 1.337 14 E HN 0.827 nan 8.360 nan 0.000 0.394 15 H N 4.721 123.470 119.070 -0.535 0.000 2.652 15 H HA 0.232 4.788 4.556 -0.001 0.000 0.349 15 H C -1.660 173.112 175.328 -0.927 0.000 1.099 15 H CA -2.041 53.345 56.048 -1.104 0.000 1.417 15 H CB 1.131 30.270 29.762 -1.037 0.000 1.457 15 H HN 0.346 nan 8.280 nan 0.000 0.568 16 P HA 0.044 nan 4.420 nan 0.000 0.254 16 P C 0.008 176.708 177.300 -1.001 0.000 1.620 16 P CA 0.163 62.460 63.100 -1.338 0.000 1.050 16 P CB -0.054 30.959 31.700 -1.146 0.000 1.539 17 F N -0.141 119.451 119.950 -0.597 0.000 2.262 17 F HA 0.057 4.584 4.527 -0.001 0.000 0.292 17 F C 1.230 176.788 175.800 -0.405 0.000 1.081 17 F CA 0.916 58.670 58.000 -0.410 0.000 1.355 17 F CB 0.093 38.900 39.000 -0.322 0.000 1.069 17 F HN -0.287 nan 8.300 nan 0.000 0.506 18 V N 0.316 120.059 119.914 -0.285 0.000 2.569 18 V HA 0.319 4.438 4.120 -0.001 0.000 0.301 18 V C -0.854 175.017 176.094 -0.372 0.000 1.044 18 V CA -1.038 61.093 62.300 -0.282 0.000 0.874 18 V CB 1.637 33.359 31.823 -0.169 0.000 1.002 18 V HN -0.087 nan 8.190 nan 0.000 0.424 19 F N 1.828 121.435 119.950 -0.571 0.000 2.594 19 F HA 0.856 5.382 4.527 -0.001 0.000 0.335 19 F C 0.558 176.014 175.800 -0.574 0.000 1.058 19 F CA -0.725 56.895 58.000 -0.634 0.000 0.981 19 F CB 2.495 40.721 39.000 -1.290 0.000 1.289 19 F HN 0.506 nan 8.300 nan 0.000 0.490 20 T N -0.840 113.703 114.554 -0.019 0.000 2.903 20 T HA 0.762 5.111 4.350 -0.001 0.000 0.299 20 T C -0.972 173.892 174.700 0.273 0.000 1.093 20 T CA -1.065 61.100 62.100 0.109 0.000 1.002 20 T CB 2.400 71.325 68.868 0.095 0.000 1.127 20 T HN 0.877 nan 8.240 nan 0.000 0.488 21 R N 0.802 121.501 120.500 0.331 0.000 2.930 21 R HA 0.675 5.015 4.340 -0.001 0.000 0.257 21 R C -0.497 175.887 176.300 0.139 0.000 1.107 21 R CA -1.062 55.175 56.100 0.228 0.000 0.999 21 R CB 1.258 31.680 30.300 0.203 0.000 1.209 21 R HN 0.749 nan 8.270 nan 0.000 0.486 22 E N 1.151 121.408 120.200 0.094 0.000 2.398 22 E HA 0.044 4.394 4.350 -0.001 0.000 0.263 22 E C -0.342 176.292 176.600 0.056 0.000 1.046 22 E CA -0.148 56.291 56.400 0.066 0.000 0.908 22 E CB 0.808 30.537 29.700 0.048 0.000 0.963 22 E HN 0.615 nan 8.360 nan 0.000 0.431 23 S N 2.706 118.434 115.700 0.048 0.000 2.608 23 S HA 0.034 4.504 4.470 -0.001 0.000 0.261 23 S C 0.027 174.641 174.600 0.025 0.000 1.314 23 S CA -0.642 57.581 58.200 0.038 0.000 0.992 23 S CB 0.790 64.011 63.200 0.035 0.000 0.935 23 S HN 0.585 nan 8.310 nan 0.000 0.564 24 D N -0.551 119.860 120.400 0.018 0.000 2.414 24 D HA 0.063 4.702 4.640 -0.001 0.000 0.259 24 D C 1.288 177.594 176.300 0.010 0.000 1.269 24 D CA -0.107 53.899 54.000 0.010 0.000 1.028 24 D CB -0.018 40.785 40.800 0.005 0.000 1.093 24 D HN 0.793 nan 8.370 nan 0.000 0.545 25 E N -0.866 119.337 120.200 0.006 0.000 2.171 25 E HA -0.254 4.095 4.350 -0.001 0.000 0.197 25 E C 0.368 176.971 176.600 0.006 0.000 0.997 25 E CA 1.422 57.826 56.400 0.006 0.000 0.810 25 E CB -0.306 29.396 29.700 0.003 0.000 0.738 25 E HN 0.364 nan 8.360 nan 0.000 0.467 26 D N -0.098 120.306 120.400 0.006 0.000 2.340 26 D HA 0.118 4.758 4.640 -0.001 0.000 0.217 26 D C 0.857 177.162 176.300 0.008 0.000 1.081 26 D CA 0.747 54.751 54.000 0.006 0.000 0.842 26 D CB 0.745 41.547 40.800 0.004 0.000 0.934 26 D HN 0.414 nan 8.370 nan 0.000 0.511 27 G N 1.123 109.930 108.800 0.011 0.000 2.147 27 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.244 27 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.244 27 G C 0.330 175.241 174.900 0.020 0.000 1.005 27 G CA 0.028 45.137 45.100 0.015 0.000 0.713 27 G HN 0.170 nan 8.290 nan 0.000 0.515 28 Q N -1.278 118.533 119.800 0.018 0.000 2.333 28 Q HA 0.711 5.050 4.340 -0.001 0.000 0.266 28 Q C -0.134 175.880 176.000 0.023 0.000 1.053 28 Q CA -0.618 55.197 55.803 0.020 0.000 0.890 28 Q CB 1.645 30.390 28.738 0.012 0.000 1.337 28 Q HN 0.383 nan 8.270 nan 0.000 0.474 29 c N 2.306 120.922 118.600 0.026 0.000 2.321 29 c HA 0.330 4.899 4.570 -0.001 0.000 0.323 29 c C -1.010 173.088 174.090 0.014 0.000 1.191 29 c CA -0.851 55.496 56.329 0.029 0.000 1.455 29 c CB 0.726 43.268 42.510 0.054 0.000 2.083 29 c HN 0.684 nan 8.230 nan 0.000 0.442 30 P HA 0.075 nan 4.420 nan 0.000 0.229 30 P C 0.119 177.408 177.300 -0.018 0.000 1.160 30 P CA 0.886 63.979 63.100 -0.012 0.000 0.777 30 P CB 0.492 32.179 31.700 -0.022 0.000 0.814 31 A N -0.836 121.971 122.820 -0.022 0.000 2.488 31 A HA 0.661 4.980 4.320 -0.001 0.000 0.295 31 A C -0.099 177.489 177.584 0.007 0.000 1.045 31 A CA -0.033 51.989 52.037 -0.025 0.000 0.703 31 A CB 1.273 20.220 19.000 -0.088 0.000 1.271 31 A HN 0.379 nan 8.150 nan 0.000 0.400 32 G N 0.829 109.673 108.800 0.073 0.000 2.498 32 G HA2 0.264 4.223 3.960 -0.001 0.000 0.651 32 G HA3 0.264 4.223 3.960 -0.001 0.000 0.651 32 G C -1.379 173.608 174.900 0.146 0.000 1.284 32 G CA -0.802 44.390 45.100 0.154 0.000 0.950 32 G HN 0.973 nan 8.290 nan 0.000 0.511 33 Q N -0.626 119.283 119.800 0.182 0.000 2.333 33 Q HA 0.551 4.890 4.340 -0.001 0.000 0.267 33 Q C -0.179 175.919 176.000 0.163 0.000 1.012 33 Q CA -1.018 54.894 55.803 0.181 0.000 0.824 33 Q CB 2.267 31.175 28.738 0.282 0.000 1.290 33 Q HN 0.791 nan 8.270 nan 0.000 0.449 34 L N 3.817 125.117 121.223 0.127 0.000 2.513 34 L HA 0.083 4.422 4.340 -0.001 0.000 0.272 34 L C -0.339 176.625 176.870 0.157 0.000 1.187 34 L CA 0.236 55.146 54.840 0.116 0.000 0.895 34 L CB -0.183 41.926 42.059 0.084 0.000 1.147 34 L HN 0.821 nan 8.230 nan 0.000 0.483 35 c N 3.761 122.445 118.600 0.139 0.000 2.994 35 c HA 0.695 5.264 4.570 -0.001 0.000 0.304 35 c C -0.204 173.943 174.090 0.094 0.000 1.273 35 c CA -1.606 54.820 56.329 0.162 0.000 1.537 35 c CB 0.703 43.307 42.510 0.156 0.000 2.001 35 c HN 0.771 nan 8.230 nan 0.000 0.471 36 L N 1.232 122.501 121.223 0.076 0.000 2.360 36 L HA 0.503 4.842 4.340 -0.001 0.000 0.271 36 L C -0.345 176.546 176.870 0.034 0.000 1.057 36 L CA 0.259 55.082 54.840 -0.027 0.000 0.803 36 L CB 1.226 43.137 42.059 -0.245 0.000 1.207 36 L HN 0.825 nan 8.230 nan 0.000 0.445 37 D N 1.755 122.158 120.400 0.005 0.000 2.502 37 D HA 0.238 4.878 4.640 -0.001 0.000 0.301 37 D C -1.678 174.626 176.300 0.006 0.000 1.202 37 D CA -1.477 52.537 54.000 0.024 0.000 0.878 37 D CB 0.911 41.722 40.800 0.019 0.000 1.062 37 D HN 0.149 nan 8.370 nan 0.000 0.499 38 P HA 0.149 nan 4.420 nan 0.000 0.227 38 P C 0.940 178.235 177.300 -0.008 0.000 1.161 38 P CA 0.507 63.588 63.100 -0.032 0.000 0.788 38 P CB 0.225 31.877 31.700 -0.079 0.000 0.822 39 G N -0.320 108.493 108.800 0.022 0.000 2.323 39 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.292 39 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.292 39 G C 0.025 174.934 174.900 0.015 0.000 1.040 39 G CA 0.632 45.744 45.100 0.020 0.000 0.942 39 G HN 0.692 nan 8.290 nan 0.000 0.506 40 T N -1.003 113.565 114.554 0.023 0.000 2.853 40 T HA 0.544 4.893 4.350 -0.001 0.000 0.311 40 T C 0.268 174.982 174.700 0.023 0.000 1.307 40 T CA 0.100 62.206 62.100 0.009 0.000 1.019 40 T CB 0.939 69.794 68.868 -0.021 0.000 1.264 40 T HN 0.595 nan 8.240 nan 0.000 0.497 41 N N 1.289 120.001 118.700 0.019 0.000 2.282 41 N HA 0.164 4.904 4.740 -0.001 0.000 0.240 41 N C -0.651 174.860 175.510 0.003 0.000 1.182 41 N CA -0.424 52.643 53.050 0.028 0.000 0.874 41 N CB 0.405 38.920 38.487 0.046 0.000 1.126 41 N HN 0.441 nan 8.380 nan 0.000 0.516 42 D N 0.436 120.826 120.400 -0.017 0.000 2.336 42 D HA 0.201 4.840 4.640 -0.001 0.000 0.249 42 D C 0.429 176.707 176.300 -0.037 0.000 1.213 42 D CA -0.056 53.931 54.000 -0.022 0.000 0.870 42 D CB 1.249 42.035 40.800 -0.022 0.000 1.076 42 D HN 0.053 nan 8.370 nan 0.000 0.483 43 S N 2.728 118.411 115.700 -0.028 0.000 2.387 43 S HA -0.214 4.255 4.470 -0.001 0.000 0.230 43 S C 1.856 176.438 174.600 -0.031 0.000 1.035 43 S CA 1.347 59.527 58.200 -0.034 0.000 1.014 43 S CB 0.013 63.200 63.200 -0.022 0.000 0.836 43 S HN 0.687 nan 8.310 nan 0.000 0.466 44 A N 1.453 124.259 122.820 -0.023 0.000 1.930 44 A HA 0.022 4.342 4.320 -0.001 0.000 0.215 44 A C 2.137 179.709 177.584 -0.021 0.000 1.176 44 A CA 0.998 53.025 52.037 -0.016 0.000 0.632 44 A CB -0.391 18.602 19.000 -0.012 0.000 0.819 44 A HN 0.364 nan 8.150 nan 0.000 0.445 45 R N -0.341 120.139 120.500 -0.033 0.000 2.083 45 R HA -0.075 4.265 4.340 -0.001 0.000 0.237 45 R C 2.057 178.317 176.300 -0.066 0.000 1.137 45 R CA 1.607 57.679 56.100 -0.046 0.000 0.951 45 R CB -0.529 29.741 30.300 -0.051 0.000 0.851 45 R HN 0.511 nan 8.270 nan 0.000 0.434 46 L N 0.595 121.766 121.223 -0.087 0.000 1.989 46 L HA -0.267 4.073 4.340 -0.001 0.000 0.211 46 L C 1.854 178.764 176.870 0.065 0.000 1.071 46 L CA 1.393 56.172 54.840 -0.102 0.000 0.749 46 L CB -0.671 41.279 42.059 -0.181 0.000 0.890 46 L HN 0.251 nan 8.230 nan 0.000 0.431 47 D N 0.286 120.727 120.400 0.069 0.000 2.126 47 D HA -0.226 4.414 4.640 -0.001 0.000 0.190 47 D C 2.157 178.514 176.300 0.095 0.000 1.001 47 D CA 1.790 55.853 54.000 0.105 0.000 0.841 47 D CB -0.143 40.683 40.800 0.042 0.000 0.949 47 D HN 0.363 nan 8.370 nan 0.000 0.446 48 A N 0.160 123.000 122.820 0.032 0.000 1.969 48 A HA -0.122 4.197 4.320 -0.001 0.000 0.218 48 A C 2.127 179.709 177.584 -0.004 0.000 1.169 48 A CA 0.884 52.929 52.037 0.014 0.000 0.635 48 A CB -0.442 18.554 19.000 -0.006 0.000 0.810 48 A HN 0.124 nan 8.150 nan 0.000 0.445 49 L N -1.838 119.354 121.223 -0.052 0.000 2.056 49 L HA -0.009 4.330 4.340 -0.001 0.000 0.207 49 L C 2.210 178.988 176.870 -0.154 0.000 1.078 49 L CA 1.547 56.300 54.840 -0.144 0.000 0.749 49 L CB -1.262 40.640 42.059 -0.263 0.000 0.901 49 L HN 0.407 nan 8.230 nan 0.000 0.433 50 F N -0.260 119.679 119.950 -0.019 0.000 2.186 50 F HA -0.063 4.463 4.527 -0.001 0.000 0.299 50 F C 2.268 178.070 175.800 0.003 0.000 1.090 50 F CA 0.923 58.924 58.000 0.001 0.000 1.307 50 F CB -0.785 38.219 39.000 0.007 0.000 1.019 50 F HN 0.032 nan 8.300 nan 0.000 0.489 51 A N -0.805 122.113 122.820 0.164 0.000 2.268 51 A HA 0.483 4.803 4.320 -0.001 0.000 0.221 51 A C 1.674 179.289 177.584 0.052 0.000 1.287 51 A CA 0.972 53.064 52.037 0.092 0.000 0.902 51 A CB -1.033 18.007 19.000 0.066 0.000 0.877 51 A HN 0.284 nan 8.150 nan 0.000 0.487 52 A N -1.447 121.397 122.820 0.041 0.000 2.027 52 A HA 0.297 4.617 4.320 -0.001 0.000 0.196 52 A C 1.568 179.160 177.584 0.013 0.000 1.573 52 A CA 0.408 52.453 52.037 0.013 0.000 1.097 52 A CB -0.276 18.717 19.000 -0.012 0.000 1.196 52 A HN 0.350 nan 8.150 nan 0.000 0.462 53 L N 0.608 121.841 121.223 0.017 0.000 2.129 53 L HA -0.011 4.329 4.340 -0.001 0.000 0.212 53 L C -0.093 176.808 176.870 0.052 0.000 1.087 53 L CA 1.978 56.836 54.840 0.029 0.000 0.757 53 L CB -0.323 41.773 42.059 0.061 0.000 0.896 53 L HN 0.163 nan 8.230 nan 0.000 0.434 54 V N 1.145 121.098 119.914 0.066 0.000 2.531 54 V HA 0.260 4.380 4.120 -0.001 0.000 0.301 54 V C -0.448 175.671 176.094 0.042 0.000 1.034 54 V CA -0.849 61.481 62.300 0.050 0.000 0.865 54 V CB 1.816 33.673 31.823 0.057 0.000 0.995 54 V HN 0.223 nan 8.190 nan 0.000 0.424 55 N N 3.857 122.573 118.700 0.027 0.000 3.331 55 N HA 0.307 5.046 4.740 -0.001 0.000 0.303 55 N C 1.169 176.688 175.510 0.015 0.000 1.326 55 N CA 0.559 53.621 53.050 0.020 0.000 1.207 55 N CB 0.530 39.026 38.487 0.014 0.000 1.477 55 N HN 1.101 nan 8.380 nan 0.000 0.541 56 G N -0.016 108.794 108.800 0.017 0.000 2.198 56 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.260 56 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.260 56 G C 0.995 175.899 174.900 0.005 0.000 1.025 56 G CA 0.865 45.972 45.100 0.012 0.000 0.769 56 G HN 0.545 nan 8.290 nan 0.000 0.507 57 S N -2.030 113.671 115.700 0.003 0.000 2.470 57 S HA 0.346 4.816 4.470 -0.001 0.000 0.222 57 S C 1.321 175.916 174.600 -0.008 0.000 1.024 57 S CA 0.654 58.853 58.200 -0.002 0.000 0.931 57 S CB 0.582 63.781 63.200 -0.002 0.000 0.791 57 S HN 1.416 nan 8.310 nan 0.000 0.513 58 V N 5.380 125.286 119.914 -0.014 0.000 2.644 58 V HA 0.169 4.288 4.120 -0.001 0.000 0.305 58 V C -2.124 173.960 176.094 -0.017 0.000 1.053 58 V CA -1.631 60.654 62.300 -0.025 0.000 1.186 58 V CB 0.322 32.118 31.823 -0.044 0.000 0.895 58 V HN 0.328 nan 8.190 nan 0.000 0.490 59 P HA 0.177 nan 4.420 nan 0.000 0.272 59 P C 0.307 177.603 177.300 -0.007 0.000 1.223 59 P CA -0.188 62.906 63.100 -0.010 0.000 0.784 59 P CB 0.517 32.211 31.700 -0.010 0.000 0.923 60 R N 0.499 120.999 120.500 -0.000 0.000 2.200 60 R HA -0.095 4.244 4.340 -0.001 0.000 0.234 60 R C 1.992 178.296 176.300 0.007 0.000 1.127 60 R CA 1.979 58.082 56.100 0.006 0.000 0.989 60 R CB -1.105 29.201 30.300 0.010 0.000 0.869 60 R HN 0.641 nan 8.270 nan 0.000 0.459 61 T N -0.704 113.852 114.554 0.003 0.000 2.897 61 T HA -0.108 4.241 4.350 -0.001 0.000 0.271 61 T C 1.615 176.315 174.700 0.001 0.000 1.084 61 T CA 1.028 63.130 62.100 0.004 0.000 1.123 61 T CB -0.098 68.770 68.868 0.001 0.000 0.865 61 T HN 0.218 nan 8.240 nan 0.000 0.496 62 L N -0.684 120.534 121.223 -0.008 0.000 2.693 62 L HA 0.373 4.712 4.340 -0.001 0.000 0.235 62 L C 0.953 177.815 176.870 -0.014 0.000 1.127 62 L CA -0.396 54.433 54.840 -0.017 0.000 0.914 62 L CB 0.127 42.162 42.059 -0.040 0.000 1.193 62 L HN 0.005 nan 8.230 nan 0.000 0.502 63 R N 0.769 121.270 120.500 0.002 0.000 2.474 63 R HA 0.623 4.962 4.340 -0.001 0.000 0.295 63 R C -0.470 175.852 176.300 0.036 0.000 0.980 63 R CA -0.685 55.425 56.100 0.016 0.000 0.934 63 R CB 1.540 31.851 30.300 0.018 0.000 1.101 63 R HN -0.049 nan 8.270 nan 0.000 0.469 64 R N 0.890 121.422 120.500 0.053 0.000 2.799 64 R HA 0.422 4.762 4.340 -0.001 0.000 0.270 64 R C -1.239 175.120 176.300 0.098 0.000 1.010 64 R CA -0.771 55.373 56.100 0.075 0.000 0.916 64 R CB 1.785 32.129 30.300 0.073 0.000 1.228 64 R HN 0.626 nan 8.270 nan 0.000 0.469 65 c N 1.327 120.004 118.600 0.129 0.000 2.264 65 c HA 0.388 4.958 4.570 -0.001 0.000 0.322 65 c C 0.501 174.735 174.090 0.239 0.000 1.210 65 c CA -0.771 55.656 56.329 0.162 0.000 1.539 65 c CB -0.186 42.408 42.510 0.141 0.000 2.167 65 c HN 0.599 nan 8.230 nan 0.000 0.463 66 c N 4.272 122.989 118.600 0.195 0.000 2.514 66 c HA 0.603 5.173 4.570 -0.001 0.000 0.392 66 c C -0.031 174.194 174.090 0.225 0.000 1.294 66 c CA -0.067 56.351 56.329 0.149 0.000 1.957 66 c CB -1.451 41.120 42.510 0.103 0.000 2.541 66 c HN 0.883 nan 8.230 nan 0.000 0.569 67 Y N 1.132 121.451 120.300 0.033 0.000 2.625 67 Y HA 0.912 5.461 4.550 -0.001 0.000 0.338 67 Y C -0.047 175.725 175.900 -0.213 0.000 1.123 67 Y CA -0.175 57.906 58.100 -0.031 0.000 1.046 67 Y CB 1.095 39.574 38.460 0.032 0.000 1.299 67 Y HN 1.122 nan 8.280 nan 0.000 0.464 68 G N 0.048 108.505 108.800 -0.572 0.000 2.347 68 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.341 68 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.341 68 G C -0.682 173.395 174.900 -1.372 0.000 1.287 68 G CA -0.342 43.875 45.100 -1.472 0.000 0.984 68 G HN 1.201 nan 8.290 nan 0.000 0.526 69 Y N -0.130 119.231 120.300 -1.564 0.000 2.081 69 Y HA -0.218 4.332 4.550 -0.001 0.000 0.280 69 Y C 3.104 178.822 175.900 -0.304 0.000 1.163 69 Y CA 3.177 60.800 58.100 -0.794 0.000 1.135 69 Y CB -0.308 37.838 38.460 -0.523 0.000 0.970 69 Y HN 0.564 nan 8.280 nan 0.000 0.498 70 C N 0.065 119.436 119.300 0.118 0.000 2.446 70 C HA -0.105 4.355 4.460 -0.001 0.000 0.279 70 C C 2.545 177.499 174.990 -0.059 0.000 1.366 70 C CA 0.312 59.369 59.018 0.066 0.000 1.763 70 C CB -1.214 26.570 27.740 0.073 0.000 1.929 70 C HN 0.600 nan 8.230 nan 0.000 0.509 71 I N 1.189 121.699 120.570 -0.099 0.000 2.333 71 I HA -0.077 4.093 4.170 -0.001 0.000 0.246 71 I C 2.124 178.245 176.117 0.007 0.000 1.106 71 I CA 1.536 62.806 61.300 -0.051 0.000 1.411 71 I CB -1.575 36.421 38.000 -0.008 0.000 1.082 71 I HN 0.262 nan 8.210 nan 0.000 0.420 72 D N 1.165 121.583 120.400 0.030 0.000 2.106 72 D HA -0.214 4.425 4.640 -0.001 0.000 0.191 72 D C 2.187 178.554 176.300 0.111 0.000 0.997 72 D CA 1.163 55.237 54.000 0.123 0.000 0.834 72 D CB -0.439 40.481 40.800 0.200 0.000 0.956 72 D HN 0.171 nan 8.370 nan 0.000 0.448 73 L N 0.484 121.720 121.223 0.023 0.000 2.042 73 L HA -0.138 4.201 4.340 -0.001 0.000 0.210 73 L C 2.113 179.018 176.870 0.060 0.000 1.076 73 L CA 1.399 56.283 54.840 0.073 0.000 0.749 73 L CB -0.774 41.246 42.059 -0.065 0.000 0.893 73 L HN 0.062 nan 8.230 nan 0.000 0.432 74 L N -0.270 120.933 121.223 -0.033 0.000 2.046 74 L HA -0.196 4.144 4.340 -0.001 0.000 0.208 74 L C 2.367 179.162 176.870 -0.125 0.000 1.077 74 L CA 1.826 56.594 54.840 -0.121 0.000 0.747 74 L CB -0.833 41.040 42.059 -0.310 0.000 0.896 74 L HN 0.425 nan 8.230 nan 0.000 0.432 75 E N -0.826 119.356 120.200 -0.029 0.000 2.085 75 E HA -0.289 4.060 4.350 -0.001 0.000 0.194 75 E C 2.270 178.858 176.600 -0.019 0.000 0.994 75 E CA 1.241 57.684 56.400 0.072 0.000 0.801 75 E CB -0.149 29.631 29.700 0.133 0.000 0.743 75 E HN 0.295 nan 8.360 nan 0.000 0.453 76 R N 1.126 121.605 120.500 -0.034 0.000 2.075 76 R HA -0.068 4.271 4.340 -0.001 0.000 0.232 76 R C 2.079 178.319 176.300 -0.100 0.000 1.126 76 R CA 1.094 57.104 56.100 -0.151 0.000 0.963 76 R CB -0.486 29.573 30.300 -0.403 0.000 0.858 76 R HN 0.141 nan 8.270 nan 0.000 0.435 77 L N -0.119 121.098 121.223 -0.009 0.000 2.083 77 L HA -0.071 4.269 4.340 -0.001 0.000 0.209 77 L C 2.469 179.093 176.870 -0.409 0.000 1.083 77 L CA 1.380 56.196 54.840 -0.039 0.000 0.752 77 L CB -0.614 41.539 42.059 0.157 0.000 0.899 77 L HN 0.309 nan 8.230 nan 0.000 0.433 78 A N -0.127 122.313 122.820 -0.632 0.000 1.933 78 A HA -0.260 4.060 4.320 -0.001 0.000 0.218 78 A C 2.277 179.465 177.584 -0.660 0.000 1.175 78 A CA 1.897 53.180 52.037 -1.256 0.000 0.628 78 A CB -0.470 18.216 19.000 -0.524 0.000 0.814 78 A HN 0.508 nan 8.150 nan 0.000 0.444 79 E N -0.327 119.671 120.200 -0.336 0.000 2.047 79 E HA -0.218 4.132 4.350 -0.001 0.000 0.191 79 E C 1.255 177.739 176.600 -0.193 0.000 0.987 79 E CA 1.346 57.620 56.400 -0.209 0.000 0.799 79 E CB -0.147 29.476 29.700 -0.129 0.000 0.752 79 E HN 0.477 nan 8.360 nan 0.000 0.449 80 D N 0.206 120.479 120.400 -0.212 0.000 2.144 80 D HA -0.080 4.559 4.640 -0.001 0.000 0.200 80 D C 1.680 177.794 176.300 -0.311 0.000 0.978 80 D CA 0.855 54.740 54.000 -0.192 0.000 0.833 80 D CB 0.130 40.818 40.800 -0.186 0.000 0.961 80 D HN 0.264 nan 8.370 nan 0.000 0.470 81 L N -0.171 120.819 121.223 -0.388 0.000 2.640 81 L HA 0.310 4.649 4.340 -0.001 0.000 0.230 81 L C 0.505 177.351 176.870 -0.041 0.000 1.123 81 L CA -0.102 54.615 54.840 -0.204 0.000 0.900 81 L CB 0.175 42.181 42.059 -0.088 0.000 1.146 81 L HN -0.099 nan 8.230 nan 0.000 0.484 82 A N 0.868 123.600 122.820 -0.146 0.000 2.519 82 A HA -0.244 4.076 4.320 -0.001 0.000 0.297 82 A C -0.014 177.579 177.584 0.016 0.000 1.472 82 A CA 0.953 52.938 52.037 -0.087 0.000 0.739 82 A CB -2.590 16.396 19.000 -0.024 0.000 1.096 82 A HN 0.477 nan 8.150 nan 0.000 0.414 83 F N -1.304 118.637 119.950 -0.015 0.000 2.593 83 F HA 0.921 5.447 4.527 -0.001 0.000 0.320 83 F C -0.225 175.601 175.800 0.044 0.000 1.060 83 F CA -1.810 56.188 58.000 -0.003 0.000 0.940 83 F CB 1.029 40.018 39.000 -0.019 0.000 1.268 83 F HN 0.082 nan 8.300 nan 0.000 0.475 84 D N 1.117 121.669 120.400 0.253 0.000 2.326 84 D HA 0.574 5.214 4.640 -0.001 0.000 0.251 84 D C -0.817 175.674 176.300 0.319 0.000 1.023 84 D CA 0.130 54.195 54.000 0.108 0.000 0.966 84 D CB 2.002 42.792 40.800 -0.017 0.000 1.156 84 D HN 0.573 nan 8.370 nan 0.000 0.494 85 F N -1.749 118.283 119.950 0.137 0.000 2.711 85 F HA 0.597 5.123 4.527 -0.001 0.000 0.313 85 F C -1.143 174.698 175.800 0.069 0.000 1.141 85 F CA -1.142 56.932 58.000 0.123 0.000 0.941 85 F CB 1.316 40.450 39.000 0.223 0.000 1.349 85 F HN 0.231 nan 8.300 nan 0.000 0.464 86 E N 1.537 121.921 120.200 0.308 0.000 2.356 86 E HA 0.715 5.064 4.350 -0.001 0.000 0.275 86 E C -2.179 174.658 176.600 0.394 0.000 0.904 86 E CA -1.012 55.531 56.400 0.237 0.000 0.757 86 E CB 3.037 32.680 29.700 -0.094 0.000 1.232 86 E HN 0.771 nan 8.360 nan 0.000 0.442 87 L N 2.518 124.065 121.223 0.541 0.000 2.362 87 L HA 0.596 4.935 4.340 -0.001 0.000 0.271 87 L C -1.119 176.094 176.870 0.571 0.000 1.002 87 L CA -1.000 54.118 54.840 0.463 0.000 0.818 87 L CB 1.492 43.742 42.059 0.317 0.000 1.298 87 L HN 0.676 nan 8.230 nan 0.000 0.420 88 Y N 0.874 121.360 120.300 0.309 0.000 2.553 88 Y HA 0.743 5.293 4.550 -0.001 0.000 0.347 88 Y C -0.965 174.978 175.900 0.071 0.000 1.019 88 Y CA -1.345 56.854 58.100 0.165 0.000 1.032 88 Y CB 1.060 39.617 38.460 0.163 0.000 1.284 88 Y HN 0.286 nan 8.280 nan 0.000 0.466 89 I N 3.574 124.162 120.570 0.031 0.000 2.365 89 I HA 0.222 4.392 4.170 -0.001 0.000 0.291 89 I C 0.108 176.197 176.117 -0.047 0.000 1.004 89 I CA -1.160 60.086 61.300 -0.091 0.000 1.311 89 I CB 1.534 39.516 38.000 -0.030 0.000 1.401 89 I HN 0.632 nan 8.210 nan 0.000 0.491 90 V N 7.179 126.984 119.914 -0.182 0.000 2.644 90 V HA -0.032 4.087 4.120 -0.001 0.000 0.305 90 V C 1.462 177.563 176.094 0.012 0.000 1.053 90 V CA 0.974 63.230 62.300 -0.072 0.000 1.186 90 V CB 1.086 32.804 31.823 -0.175 0.000 0.895 90 V HN 1.029 nan 8.190 nan 0.000 0.490 91 G N 4.627 113.478 108.800 0.086 0.000 2.422 91 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.218 91 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.218 91 G C 0.923 175.836 174.900 0.023 0.000 1.146 91 G CA 0.858 45.992 45.100 0.057 0.000 0.769 91 G HN 0.977 nan 8.290 nan 0.000 0.547 92 D N -0.742 119.667 120.400 0.015 0.000 2.349 92 D HA 0.185 4.824 4.640 -0.001 0.000 0.215 92 D C 1.771 178.068 176.300 -0.004 0.000 1.016 92 D CA 0.642 54.650 54.000 0.013 0.000 0.870 92 D CB -0.659 40.157 40.800 0.026 0.000 0.917 92 D HN 0.462 nan 8.370 nan 0.000 0.524 93 G N 0.230 109.000 108.800 -0.050 0.000 2.168 93 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.257 93 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.257 93 G C 0.013 174.819 174.900 -0.156 0.000 0.997 93 G CA 0.358 45.393 45.100 -0.108 0.000 0.708 93 G HN 0.360 nan 8.290 nan 0.000 0.520 94 K N -0.976 119.355 120.400 -0.115 0.000 2.156 94 K HA 0.569 4.888 4.320 -0.001 0.000 0.254 94 K C 0.841 177.343 176.600 -0.164 0.000 0.950 94 K CA -1.033 55.210 56.287 -0.072 0.000 0.849 94 K CB 0.921 33.468 32.500 0.078 0.000 1.100 94 K HN 0.078 nan 8.250 nan 0.000 0.434 95 Y N 0.597 120.900 120.300 0.005 0.000 2.163 95 Y HA 0.009 4.558 4.550 -0.001 0.000 0.288 95 Y C 1.349 177.305 175.900 0.093 0.000 1.136 95 Y CA 1.461 59.539 58.100 -0.037 0.000 1.147 95 Y CB 0.240 38.740 38.460 0.066 0.000 0.987 95 Y HN 0.813 nan 8.280 nan 0.000 0.509 96 G N -1.038 107.989 108.800 0.378 0.000 2.312 96 G HA2 0.484 4.444 3.960 -0.001 0.000 0.322 96 G HA3 0.484 4.444 3.960 -0.001 0.000 0.322 96 G C -1.713 173.492 174.900 0.508 0.000 1.645 96 G CA -0.581 44.772 45.100 0.423 0.000 0.919 96 G HN 0.469 nan 8.290 nan 0.000 0.699 97 A N 0.751 123.789 122.820 0.364 0.000 2.593 97 A HA 0.918 5.237 4.320 -0.001 0.000 0.290 97 A C -1.117 176.207 177.584 -0.433 0.000 1.126 97 A CA -0.778 51.295 52.037 0.061 0.000 0.695 97 A CB 1.847 20.871 19.000 0.040 0.000 1.290 97 A HN 2.121 nan 8.150 nan 0.000 0.414 98 L N 1.365 122.008 121.223 -0.967 0.000 2.278 98 L HA 0.604 4.944 4.340 -0.001 0.000 0.287 98 L C -0.449 176.146 176.870 -0.457 0.000 1.072 98 L CA 0.265 54.476 54.840 -1.048 0.000 0.819 98 L CB 0.054 41.410 42.059 -1.172 0.000 1.176 98 L HN 0.553 nan 8.230 nan 0.000 0.435 99 R N 3.951 124.261 120.500 -0.316 0.000 2.483 99 R HA 0.247 4.586 4.340 -0.001 0.000 0.303 99 R C -0.459 175.757 176.300 -0.140 0.000 0.987 99 R CA -0.624 55.367 56.100 -0.181 0.000 0.881 99 R CB 0.834 31.060 30.300 -0.124 0.000 1.177 99 R HN 0.725 nan 8.270 nan 0.000 0.451 100 D N 1.678 122.007 120.400 -0.119 0.000 2.800 100 D HA -0.180 4.459 4.640 -0.001 0.000 0.232 100 D C 0.814 177.065 176.300 -0.081 0.000 1.137 100 D CA 1.835 55.784 54.000 -0.086 0.000 0.718 100 D CB -0.684 40.077 40.800 -0.066 0.000 1.084 100 D HN 1.037 nan 8.370 nan 0.000 0.432 101 G N -0.428 108.305 108.800 -0.112 0.000 2.155 101 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.257 101 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.257 101 G C 0.338 175.194 174.900 -0.074 0.000 0.983 101 G CA 0.618 45.663 45.100 -0.091 0.000 0.676 101 G HN 0.642 nan 8.290 nan 0.000 0.528 102 R N -1.826 118.607 120.500 -0.112 0.000 2.725 102 R HA 0.505 4.845 4.340 -0.001 0.000 0.277 102 R C -0.987 175.263 176.300 -0.082 0.000 0.987 102 R CA -0.926 55.157 56.100 -0.028 0.000 0.901 102 R CB 1.210 31.523 30.300 0.021 0.000 1.207 102 R HN 0.133 nan 8.270 nan 0.000 0.463 103 W N 1.938 123.256 121.300 0.030 0.000 2.315 103 W HA 0.214 4.873 4.660 -0.001 0.000 0.316 103 W C 0.941 177.486 176.519 0.044 0.000 1.211 103 W CA 0.073 57.446 57.345 0.047 0.000 1.201 103 W CB 1.319 30.814 29.460 0.060 0.000 1.184 103 W HN 0.540 nan 8.180 nan 0.000 0.544 104 T N 0.488 115.204 114.554 0.270 0.000 2.884 104 T HA 0.794 5.143 4.350 -0.001 0.000 0.277 104 T C 0.936 175.757 174.700 0.202 0.000 0.976 104 T CA 0.092 62.299 62.100 0.179 0.000 0.956 104 T CB 0.985 69.920 68.868 0.112 0.000 1.113 104 T HN 1.131 nan 8.240 nan 0.000 0.554 105 G N 0.167 109.036 108.800 0.115 0.000 2.564 105 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.273 105 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.273 105 G C 0.704 175.615 174.900 0.017 0.000 1.242 105 G CA 0.246 45.379 45.100 0.055 0.000 0.951 105 G HN 0.951 nan 8.290 nan 0.000 0.564 106 L N 0.093 121.261 121.223 -0.092 0.000 2.046 106 L HA -0.109 4.230 4.340 -0.001 0.000 0.208 106 L C 3.227 180.090 176.870 -0.012 0.000 1.077 106 L CA 1.628 56.355 54.840 -0.188 0.000 0.747 106 L CB -1.002 40.675 42.059 -0.636 0.000 0.896 106 L HN 0.444 nan 8.230 nan 0.000 0.432 107 V N 0.511 120.508 119.914 0.138 0.000 2.287 107 V HA -0.257 3.862 4.120 -0.001 0.000 0.248 107 V C 2.668 178.810 176.094 0.079 0.000 1.053 107 V CA 2.136 64.516 62.300 0.134 0.000 1.027 107 V CB -1.494 30.397 31.823 0.113 0.000 0.646 107 V HN 0.587 nan 8.190 nan 0.000 0.447 108 G N -0.550 108.350 108.800 0.166 0.000 2.418 108 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.217 108 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.217 108 G C 1.238 176.190 174.900 0.086 0.000 1.158 108 G CA 1.076 46.268 45.100 0.154 0.000 0.771 108 G HN 0.502 nan 8.290 nan 0.000 0.545 109 D N 0.199 120.643 120.400 0.072 0.000 2.178 109 D HA -0.013 4.627 4.640 -0.001 0.000 0.202 109 D C 2.655 178.980 176.300 0.043 0.000 0.974 109 D CA 0.315 54.361 54.000 0.076 0.000 0.841 109 D CB -0.120 40.749 40.800 0.115 0.000 0.953 109 D HN 0.307 nan 8.370 nan 0.000 0.478 110 L N -0.087 121.144 121.223 0.013 0.000 2.056 110 L HA -0.092 4.248 4.340 -0.001 0.000 0.207 110 L C 2.436 179.281 176.870 -0.041 0.000 1.078 110 L CA 0.585 55.410 54.840 -0.026 0.000 0.749 110 L CB -0.338 41.690 42.059 -0.052 0.000 0.901 110 L HN 0.044 nan 8.230 nan 0.000 0.433 111 L N -0.165 121.037 121.223 -0.034 0.000 2.127 111 L HA -0.189 4.151 4.340 -0.001 0.000 0.211 111 L C 2.552 179.417 176.870 -0.007 0.000 1.089 111 L CA 1.088 55.911 54.840 -0.029 0.000 0.757 111 L CB -0.500 41.559 42.059 -0.001 0.000 0.899 111 L HN 0.260 nan 8.230 nan 0.000 0.434 112 A N -0.850 121.975 122.820 0.008 0.000 2.218 112 A HA 0.285 4.604 4.320 -0.001 0.000 0.209 112 A C 1.656 179.232 177.584 -0.014 0.000 1.168 112 A CA 0.673 52.714 52.037 0.008 0.000 0.804 112 A CB -0.285 18.730 19.000 0.026 0.000 0.834 112 A HN 0.492 nan 8.150 nan 0.000 0.482 113 G N -0.361 108.420 108.800 -0.032 0.000 2.160 113 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.244 113 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.244 113 G C 0.770 175.627 174.900 -0.071 0.000 1.022 113 G CA 0.506 45.565 45.100 -0.069 0.000 0.741 113 G HN 0.567 nan 8.290 nan 0.000 0.508 114 R N -0.272 120.218 120.500 -0.017 0.000 2.276 114 R HA 0.507 4.846 4.340 -0.001 0.000 0.196 114 R C 1.073 177.421 176.300 0.079 0.000 0.961 114 R CA 1.073 57.186 56.100 0.021 0.000 1.024 114 R CB 0.412 30.758 30.300 0.077 0.000 0.940 114 R HN 0.840 nan 8.270 nan 0.000 0.480 115 A N -0.771 122.065 122.820 0.028 0.000 2.549 115 A HA 0.392 4.712 4.320 -0.001 0.000 0.297 115 A C -0.802 176.731 177.584 -0.084 0.000 1.061 115 A CA -0.758 51.309 52.037 0.051 0.000 0.690 115 A CB 0.991 20.073 19.000 0.136 0.000 1.287 115 A HN 0.181 nan 8.150 nan 0.000 0.402 116 H N 1.042 120.101 119.070 -0.019 0.000 2.470 116 H HA 0.213 4.768 4.556 -0.001 0.000 0.289 116 H C 0.767 176.050 175.328 -0.076 0.000 1.033 116 H CA 1.975 57.983 56.048 -0.067 0.000 1.331 116 H CB 0.037 29.731 29.762 -0.113 0.000 1.414 116 H HN 0.708 nan 8.280 nan 0.000 0.545 117 M N -1.503 118.132 119.600 0.060 0.000 2.682 117 M HA 0.715 5.195 4.480 -0.001 0.000 0.272 117 M C -1.847 174.459 176.300 0.010 0.000 1.232 117 M CA -1.317 53.994 55.300 0.019 0.000 0.849 117 M CB 2.543 35.141 32.600 -0.003 0.000 1.695 117 M HN -0.152 nan 8.290 nan 0.000 0.481 118 A N 1.606 124.453 122.820 0.046 0.000 2.330 118 A HA 0.777 5.096 4.320 -0.001 0.000 0.313 118 A C -1.208 176.432 177.584 0.093 0.000 1.124 118 A CA -0.729 51.314 52.037 0.009 0.000 0.774 118 A CB 1.512 20.502 19.000 -0.016 0.000 1.198 118 A HN 0.673 nan 8.150 nan 0.000 0.465 119 V N 2.550 122.466 119.914 0.005 0.000 2.409 119 V HA 0.796 4.916 4.120 -0.001 0.000 0.290 119 V C 0.187 176.284 176.094 0.006 0.000 1.017 119 V CA 0.254 62.585 62.300 0.051 0.000 0.841 119 V CB 0.864 32.676 31.823 -0.018 0.000 1.003 119 V HN 1.222 nan 8.190 nan 0.000 0.426 120 T N 2.198 116.800 114.554 0.080 0.000 2.684 120 T HA 0.189 4.538 4.350 -0.001 0.000 0.294 120 T C -0.491 174.179 174.700 -0.051 0.000 1.783 120 T CA 0.259 62.359 62.100 -0.000 0.000 0.963 120 T CB 1.198 70.008 68.868 -0.097 0.000 2.009 120 T HN 0.671 nan 8.240 nan 0.000 0.448 121 S N 2.151 117.652 115.700 -0.333 0.000 4.183 121 S HA 0.409 4.878 4.470 -0.001 0.000 0.195 121 S C -0.563 173.443 174.600 -0.990 0.000 1.421 121 S CA -0.533 56.941 58.200 -1.209 0.000 0.920 121 S CB -1.014 61.425 63.200 -1.268 0.000 1.525 121 S HN 0.471 nan 8.310 nan 0.000 0.447 122 F N 2.993 122.548 119.950 -0.658 0.000 2.361 122 F HA 0.479 5.005 4.527 -0.001 0.000 0.364 122 F C 0.056 175.715 175.800 -0.235 0.000 1.120 122 F CA -1.830 56.032 58.000 -0.230 0.000 1.102 122 F CB 0.638 39.699 39.000 0.101 0.000 1.183 122 F HN 0.277 nan 8.300 nan 0.000 0.476 123 S N 6.837 122.481 115.700 -0.093 0.000 2.531 123 S HA 0.386 4.856 4.470 -0.001 0.000 0.279 123 S C 0.283 174.525 174.600 -0.596 0.000 1.305 123 S CA -0.405 57.674 58.200 -0.201 0.000 1.058 123 S CB 0.395 63.516 63.200 -0.131 0.000 0.899 123 S HN 0.451 nan 8.310 nan 0.000 0.493 124 I N 4.587 124.692 120.570 -0.776 0.000 2.452 124 I HA 0.187 4.357 4.170 -0.001 0.000 0.287 124 I C 0.256 176.023 176.117 -0.584 0.000 1.079 124 I CA -0.267 60.323 61.300 -1.183 0.000 1.387 124 I CB 0.079 37.526 38.000 -0.922 0.000 1.404 124 I HN 0.652 nan 8.210 nan 0.000 0.522 125 N N 2.673 121.103 118.700 -0.449 0.000 2.455 125 N HA 0.306 5.045 4.740 -0.001 0.000 0.278 125 N C -0.036 175.429 175.510 -0.076 0.000 1.291 125 N CA -0.941 52.004 53.050 -0.174 0.000 0.780 125 N CB 1.223 39.671 38.487 -0.065 0.000 1.520 125 N HN 0.240 nan 8.380 nan 0.000 0.486 126 S N -0.398 115.292 115.700 -0.015 0.000 2.370 126 S HA -0.127 4.343 4.470 -0.001 0.000 0.226 126 S C 1.735 176.373 174.600 0.063 0.000 1.033 126 S CA 1.543 59.754 58.200 0.018 0.000 1.011 126 S CB -0.719 62.495 63.200 0.024 0.000 0.852 126 S HN 0.747 nan 8.310 nan 0.000 0.457 127 A N 1.681 124.571 122.820 0.117 0.000 1.898 127 A HA -0.076 4.243 4.320 -0.001 0.000 0.216 127 A C 2.150 179.828 177.584 0.157 0.000 1.181 127 A CA 1.230 53.400 52.037 0.222 0.000 0.620 127 A CB -0.427 18.788 19.000 0.358 0.000 0.819 127 A HN 0.410 nan 8.150 nan 0.000 0.442 128 R N -0.392 120.148 120.500 0.066 0.000 2.075 128 R HA -0.050 4.289 4.340 -0.001 0.000 0.232 128 R C 2.380 178.651 176.300 -0.048 0.000 1.126 128 R CA 1.450 57.453 56.100 -0.161 0.000 0.963 128 R CB -0.370 29.975 30.300 0.076 0.000 0.858 128 R HN 0.450 nan 8.270 nan 0.000 0.435 129 S N 0.982 116.752 115.700 0.117 0.000 2.469 129 S HA -0.135 4.335 4.470 -0.001 0.000 0.238 129 S C 1.642 176.251 174.600 0.014 0.000 0.998 129 S CA 1.024 59.300 58.200 0.127 0.000 0.957 129 S CB -0.048 63.215 63.200 0.105 0.000 0.764 129 S HN 0.375 nan 8.310 nan 0.000 0.514 130 Q N 0.167 119.965 119.800 -0.003 0.000 2.311 130 Q HA -0.016 4.324 4.340 -0.001 0.000 0.203 130 Q C 2.066 178.034 176.000 -0.054 0.000 0.954 130 Q CA 1.339 57.139 55.803 -0.004 0.000 0.885 130 Q CB -0.013 28.754 28.738 0.047 0.000 0.963 130 Q HN 0.669 nan 8.270 nan 0.000 0.471 131 V N -3.772 116.048 119.914 -0.156 0.000 3.612 131 V HA 0.218 4.337 4.120 -0.001 0.000 0.268 131 V C 0.697 176.640 176.094 -0.251 0.000 1.365 131 V CA -0.212 61.958 62.300 -0.217 0.000 1.044 131 V CB 0.428 32.028 31.823 -0.371 0.000 0.820 131 V HN 0.048 nan 8.190 nan 0.000 0.444 132 V N -2.771 116.965 119.914 -0.296 0.000 3.167 132 V HA 0.750 4.869 4.120 -0.001 0.000 0.310 132 V C -1.476 174.404 176.094 -0.357 0.000 1.207 132 V CA -0.671 61.430 62.300 -0.333 0.000 1.059 132 V CB 1.979 33.536 31.823 -0.443 0.000 1.079 132 V HN 0.143 nan 8.190 nan 0.000 0.446 133 D N 0.330 120.508 120.400 -0.369 0.000 2.217 133 D HA 0.711 5.351 4.640 -0.001 0.000 0.248 133 D C -1.200 174.793 176.300 -0.513 0.000 1.008 133 D CA 0.188 54.014 54.000 -0.288 0.000 0.914 133 D CB 1.788 42.507 40.800 -0.134 0.000 1.182 133 D HN 0.489 nan 8.370 nan 0.000 0.451 134 F N -0.231 119.669 119.950 -0.083 0.000 2.563 134 F HA 0.285 4.812 4.527 -0.000 0.000 0.316 134 F C 1.110 176.900 175.800 -0.018 0.000 1.076 134 F CA -0.852 57.102 58.000 -0.077 0.000 0.921 134 F CB 1.596 40.510 39.000 -0.143 0.000 1.209 134 F HN 0.106 nan 8.300 nan 0.000 0.462 135 T N -1.282 113.409 114.554 0.229 0.000 2.726 135 T HA 0.328 4.677 4.350 -0.001 0.000 0.294 135 T C 0.351 175.148 174.700 0.163 0.000 1.013 135 T CA -0.891 61.317 62.100 0.180 0.000 0.996 135 T CB 0.556 69.554 68.868 0.217 0.000 1.016 135 T HN 0.488 nan 8.240 nan 0.000 0.529 136 S N 2.886 118.663 115.700 0.128 0.000 2.566 136 S HA 0.258 4.728 4.470 -0.001 0.000 0.280 136 S C -2.072 172.600 174.600 0.120 0.000 1.343 136 S CA -0.771 57.484 58.200 0.092 0.000 1.036 136 S CB -0.250 62.999 63.200 0.081 0.000 0.866 136 S HN 0.715 nan 8.310 nan 0.000 0.526 137 P HA 0.163 nan 4.420 nan 0.000 0.275 137 P C 0.066 177.439 177.300 0.123 0.000 1.228 137 P CA -0.374 62.718 63.100 -0.013 0.000 0.786 137 P CB 0.291 31.916 31.700 -0.125 0.000 0.927 138 F N 0.026 120.120 119.950 0.240 0.000 2.731 138 F HA 0.542 5.069 4.527 -0.001 0.000 0.298 138 F C -0.048 175.995 175.800 0.405 0.000 1.106 138 F CA -0.543 57.658 58.000 0.335 0.000 1.329 138 F CB 0.013 39.275 39.000 0.437 0.000 1.100 138 F HN 0.069 nan 8.300 nan 0.000 0.592 139 F N 0.278 120.113 119.950 -0.191 0.000 2.654 139 F HA 0.617 5.143 4.527 -0.001 0.000 0.308 139 F C -0.965 174.590 175.800 -0.408 0.000 1.108 139 F CA -1.153 56.749 58.000 -0.164 0.000 0.957 139 F CB 1.813 40.744 39.000 -0.115 0.000 1.309 139 F HN -0.205 nan 8.300 nan 0.000 0.446 140 S N 2.504 117.763 115.700 -0.735 0.000 2.536 140 S HA 0.774 5.244 4.470 -0.001 0.000 0.287 140 S C -1.264 172.998 174.600 -0.564 0.000 1.101 140 S CA -0.238 57.635 58.200 -0.546 0.000 0.950 140 S CB 1.739 64.693 63.200 -0.410 0.000 1.056 140 S HN 0.905 nan 8.310 nan 0.000 0.481 141 T N 1.923 116.217 114.554 -0.433 0.000 2.923 141 T HA 0.557 4.907 4.350 -0.001 0.000 0.311 141 T C -0.508 174.020 174.700 -0.287 0.000 1.183 141 T CA -0.412 61.506 62.100 -0.303 0.000 1.020 141 T CB 1.677 70.418 68.868 -0.212 0.000 1.165 141 T HN 0.661 nan 8.240 nan 0.000 0.482 142 S N 2.682 118.231 115.700 -0.252 0.000 2.624 142 S HA 0.653 5.122 4.470 -0.001 0.000 0.263 142 S C 0.114 174.479 174.600 -0.392 0.000 1.287 142 S CA -0.650 57.360 58.200 -0.317 0.000 0.990 142 S CB 0.048 63.091 63.200 -0.261 0.000 0.950 142 S HN 0.593 nan 8.310 nan 0.000 0.561 143 L N 1.790 122.612 121.223 -0.667 0.000 2.439 143 L HA 0.615 4.955 4.340 -0.001 0.000 0.261 143 L C 0.944 177.402 176.870 -0.686 0.000 1.153 143 L CA -0.393 53.997 54.840 -0.750 0.000 0.808 143 L CB 0.912 42.296 42.059 -1.125 0.000 1.126 143 L HN 0.813 nan 8.230 nan 0.000 0.460 144 G N 1.473 110.072 108.800 -0.336 0.000 2.733 144 G HA2 0.743 4.702 3.960 -0.001 0.000 0.288 144 G HA3 0.743 4.702 3.960 -0.001 0.000 0.288 144 G C -1.398 173.524 174.900 0.037 0.000 1.373 144 G CA -0.529 44.516 45.100 -0.092 0.000 0.895 144 G HN 0.422 nan 8.290 nan 0.000 0.479 145 I N 0.794 121.425 120.570 0.101 0.000 2.478 145 I HA 0.395 4.565 4.170 -0.001 0.000 0.287 145 I C -0.341 175.832 176.117 0.094 0.000 1.042 145 I CA -0.485 60.878 61.300 0.104 0.000 1.067 145 I CB 2.222 40.301 38.000 0.130 0.000 1.233 145 I HN 0.356 nan 8.210 nan 0.000 0.431 146 M N 8.062 127.730 119.600 0.113 0.000 2.336 146 M HA 0.761 5.240 4.480 -0.001 0.000 0.342 146 M C -1.213 175.177 176.300 0.149 0.000 1.128 146 M CA -0.541 54.845 55.300 0.144 0.000 1.016 146 M CB 1.907 34.633 32.600 0.209 0.000 1.665 146 M HN 0.512 nan 8.290 nan 0.000 0.445 147 V N 1.608 121.588 119.914 0.110 0.000 3.158 147 V HA 0.701 4.820 4.120 -0.001 0.000 0.311 147 V C -0.614 175.519 176.094 0.065 0.000 1.181 147 V CA -1.253 61.098 62.300 0.085 0.000 1.054 147 V CB 1.838 33.709 31.823 0.079 0.000 1.085 147 V HN 0.867 nan 8.190 nan 0.000 0.446 148 R N 1.591 122.118 120.500 0.044 0.000 2.539 148 R HA 0.421 4.761 4.340 -0.001 0.000 0.275 148 R C 0.352 176.674 176.300 0.036 0.000 1.077 148 R CA 0.315 56.435 56.100 0.033 0.000 1.097 148 R CB 1.191 31.502 30.300 0.018 0.000 1.018 148 R HN 1.106 nan 8.270 nan 0.000 0.483 149 T N -0.547 114.026 114.554 0.032 0.000 2.900 149 T HA 0.131 4.480 4.350 -0.001 0.000 0.307 149 T C 0.353 175.070 174.700 0.028 0.000 1.065 149 T CA -0.532 61.587 62.100 0.031 0.000 1.105 149 T CB 0.503 69.387 68.868 0.026 0.000 0.979 149 T HN 0.662 nan 8.240 nan 0.000 0.544 150 R N 0.398 120.915 120.500 0.029 0.000 3.423 150 R HA -0.140 4.199 4.340 -0.001 0.000 0.271 150 R C 0.657 176.975 176.300 0.030 0.000 1.093 150 R CA 0.557 56.673 56.100 0.026 0.000 0.730 150 R CB -2.184 28.128 30.300 0.021 0.000 1.190 150 R HN 1.130 nan 8.270 nan 0.000 0.437 151 G N -1.143 107.680 108.800 0.038 0.000 3.535 151 G HA2 0.164 4.123 3.960 -0.001 0.000 0.169 151 G HA3 0.164 4.123 3.960 -0.001 0.000 0.169 151 G C -0.487 174.452 174.900 0.064 0.000 1.241 151 G CA -0.085 45.044 45.100 0.048 0.000 1.334 151 G HN 0.083 nan 8.290 nan 0.000 0.717 152 T N 2.203 116.811 114.554 0.090 0.000 2.933 152 T HA 0.359 4.709 4.350 -0.001 0.000 0.306 152 T C -0.515 174.238 174.700 0.089 0.000 1.045 152 T CA 0.907 63.085 62.100 0.131 0.000 1.143 152 T CB 0.418 69.403 68.868 0.194 0.000 1.003 152 T HN 0.332 nan 8.240 nan 0.000 0.540 153 E N 2.501 122.743 120.200 0.069 0.000 2.234 153 E HA 0.547 4.897 4.350 -0.001 0.000 0.266 153 E C -0.904 175.709 176.600 0.022 0.000 0.877 153 E CA -0.629 55.795 56.400 0.041 0.000 0.758 153 E CB 1.893 31.607 29.700 0.023 0.000 1.170 153 E HN 0.407 nan 8.360 nan 0.000 0.415 154 L N 1.386 122.621 121.223 0.020 0.000 2.388 154 L HA 0.274 4.613 4.340 -0.001 0.000 0.264 154 L C 1.120 177.987 176.870 -0.005 0.000 0.998 154 L CA -0.495 54.340 54.840 -0.009 0.000 0.817 154 L CB 2.070 44.123 42.059 -0.010 0.000 1.338 154 L HN 0.607 nan 8.230 nan 0.000 0.414 155 S N 0.057 115.745 115.700 -0.020 0.000 2.489 155 S HA 0.425 4.894 4.470 -0.001 0.000 0.228 155 S C 0.707 175.313 174.600 0.009 0.000 0.995 155 S CA 0.374 58.573 58.200 -0.001 0.000 0.934 155 S CB 0.168 63.367 63.200 -0.002 0.000 0.771 155 S HN 1.106 nan 8.310 nan 0.000 0.522 156 G N 0.631 109.414 108.800 -0.029 0.000 2.325 156 G HA2 0.126 4.086 3.960 -0.001 0.000 0.285 156 G HA3 0.126 4.086 3.960 -0.001 0.000 0.285 156 G C -0.118 174.621 174.900 -0.267 0.000 1.303 156 G CA -0.331 44.727 45.100 -0.071 0.000 0.970 156 G HN 0.283 nan 8.290 nan 0.000 0.490 157 I N 0.795 121.008 120.570 -0.595 0.000 2.700 157 I HA 0.057 4.227 4.170 -0.001 0.000 0.261 157 I C 1.872 177.612 176.117 -0.627 0.000 1.219 157 I CA 1.360 62.140 61.300 -0.867 0.000 1.463 157 I CB -0.331 36.793 38.000 -1.460 0.000 1.092 157 I HN 0.526 nan 8.210 nan 0.000 0.452 158 H N -0.657 118.295 119.070 -0.196 0.000 2.539 158 H HA 0.146 4.701 4.556 -0.001 0.000 0.269 158 H C 0.359 175.616 175.328 -0.119 0.000 0.980 158 H CA -0.064 55.892 56.048 -0.152 0.000 1.152 158 H CB -0.289 29.393 29.762 -0.133 0.000 1.407 158 H HN 0.275 nan 8.280 nan 0.000 0.564 159 D N 2.190 122.573 120.400 -0.028 0.000 2.417 159 D HA -0.010 4.629 4.640 -0.001 0.000 0.250 159 D C -1.594 174.702 176.300 -0.006 0.000 1.166 159 D CA -1.664 52.309 54.000 -0.044 0.000 0.881 159 D CB 1.810 42.547 40.800 -0.105 0.000 1.164 159 D HN 0.067 nan 8.370 nan 0.000 0.467 160 P HA -0.135 nan 4.420 nan 0.000 0.220 160 P C 0.918 178.182 177.300 -0.060 0.000 1.144 160 P CA 1.190 64.310 63.100 0.033 0.000 0.800 160 P CB 0.267 31.979 31.700 0.021 0.000 0.772 161 K N -0.881 119.400 120.400 -0.199 0.000 2.209 161 K HA -0.070 4.250 4.320 -0.001 0.000 0.204 161 K C 1.808 178.112 176.600 -0.495 0.000 1.048 161 K CA 0.967 56.997 56.287 -0.428 0.000 0.940 161 K CB -0.401 31.748 32.500 -0.585 0.000 0.729 161 K HN 0.226 nan 8.250 nan 0.000 0.451 162 L N -0.621 120.343 121.223 -0.433 0.000 2.202 162 L HA -0.049 4.290 4.340 -0.001 0.000 0.205 162 L C 2.175 178.755 176.870 -0.483 0.000 1.083 162 L CA 0.687 55.090 54.840 -0.728 0.000 0.790 162 L CB -0.337 41.183 42.059 -0.898 0.000 0.942 162 L HN 0.280 nan 8.230 nan 0.000 0.452 163 H N -0.937 117.939 119.070 -0.322 0.000 2.482 163 H HA 0.100 4.655 4.556 -0.001 0.000 0.286 163 H C 0.275 175.186 175.328 -0.695 0.000 1.017 163 H CA 0.855 56.655 56.048 -0.414 0.000 1.322 163 H CB 0.523 30.023 29.762 -0.436 0.000 1.426 163 H HN 0.339 nan 8.280 nan 0.000 0.546 164 H N 0.009 119.109 119.070 0.050 0.000 2.439 164 H HA 0.226 4.782 4.556 -0.001 0.000 0.228 164 H C -2.490 172.782 175.328 -0.093 0.000 1.423 164 H CA -1.795 54.254 56.048 0.002 0.000 1.386 164 H CB 0.771 30.549 29.762 0.028 0.000 1.641 164 H HN 0.208 nan 8.280 nan 0.000 0.508 165 P HA -0.033 nan 4.420 nan 0.000 0.268 165 P C 0.632 177.917 177.300 -0.025 0.000 1.205 165 P CA 0.179 63.239 63.100 -0.068 0.000 0.771 165 P CB 0.912 32.676 31.700 0.106 0.000 0.858 166 S N 1.615 117.284 115.700 -0.052 0.000 2.624 166 S HA 0.109 4.578 4.470 -0.001 0.000 0.263 166 S C 0.197 174.844 174.600 0.080 0.000 1.287 166 S CA -0.797 57.407 58.200 0.006 0.000 0.990 166 S CB 0.229 63.412 63.200 -0.028 0.000 0.950 166 S HN 0.553 nan 8.310 nan 0.000 0.561 167 Q N 0.079 119.918 119.800 0.064 0.000 2.262 167 Q HA 0.323 4.663 4.340 -0.001 0.000 0.298 167 Q C 1.298 177.354 176.000 0.094 0.000 1.083 167 Q CA 1.156 57.003 55.803 0.072 0.000 0.962 167 Q CB -0.627 28.142 28.738 0.053 0.000 1.104 167 Q HN 1.364 nan 8.270 nan 0.000 0.376 168 G N 3.679 112.534 108.800 0.090 0.000 2.199 168 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.254 168 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.254 168 G C -0.276 174.668 174.900 0.073 0.000 0.982 168 G CA 0.017 45.158 45.100 0.069 0.000 0.632 168 G HN 0.647 nan 8.290 nan 0.000 0.529 169 F N 2.751 122.687 119.950 -0.023 0.000 2.420 169 F HA 0.724 5.251 4.527 -0.000 0.000 0.352 169 F C 0.719 176.488 175.800 -0.051 0.000 1.108 169 F CA -0.621 57.368 58.000 -0.018 0.000 1.162 169 F CB 0.588 39.591 39.000 0.005 0.000 1.118 169 F HN 0.086 nan 8.300 nan 0.000 0.510 170 R N 6.984 127.157 120.500 -0.545 0.000 2.628 170 R HA 0.558 4.897 4.340 -0.001 0.000 0.288 170 R C -1.576 174.497 176.300 -0.378 0.000 0.980 170 R CA -0.823 54.941 56.100 -0.561 0.000 0.891 170 R CB 1.999 31.839 30.300 -0.766 0.000 1.188 170 R HN 0.683 nan 8.270 nan 0.000 0.450 171 F N -1.167 118.606 119.950 -0.294 0.000 2.626 171 F HA 0.923 5.450 4.527 0.000 0.000 0.311 171 F C -0.383 175.469 175.800 0.086 0.000 1.088 171 F CA -1.014 56.935 58.000 -0.085 0.000 0.949 171 F CB 2.044 41.046 39.000 0.003 0.000 1.322 171 F HN 0.594 nan 8.300 nan 0.000 0.461 172 G N -0.191 108.751 108.800 0.237 0.000 2.682 172 G HA2 0.562 4.522 3.960 -0.001 0.000 0.290 172 G HA3 0.562 4.522 3.960 -0.001 0.000 0.290 172 G C -1.940 173.166 174.900 0.343 0.000 1.425 172 G CA -0.340 44.885 45.100 0.209 0.000 0.807 172 G HN 0.956 nan 8.290 nan 0.000 0.482 173 T N -1.944 112.777 114.554 0.278 0.000 2.591 173 T HA 0.626 4.975 4.350 -0.001 0.000 0.274 173 T C -0.981 173.881 174.700 0.271 0.000 0.945 173 T CA -0.299 61.938 62.100 0.227 0.000 1.087 173 T CB 1.405 70.379 68.868 0.176 0.000 1.416 173 T HN 0.610 nan 8.240 nan 0.000 0.514 174 V N 2.424 122.460 119.914 0.203 0.000 2.439 174 V HA 0.377 4.496 4.120 -0.001 0.000 0.282 174 V C -0.194 176.025 176.094 0.209 0.000 1.039 174 V CA -0.929 61.461 62.300 0.150 0.000 0.913 174 V CB 1.050 32.996 31.823 0.204 0.000 0.983 174 V HN 0.666 nan 8.190 nan 0.000 0.460 175 W N 3.000 124.384 121.300 0.139 0.000 2.223 175 W HA 0.227 4.886 4.660 -0.001 0.000 0.334 175 W C 1.171 177.768 176.519 0.130 0.000 1.334 175 W CA -0.460 56.950 57.345 0.109 0.000 1.246 175 W CB -0.690 28.802 29.460 0.054 0.000 1.184 175 W HN 0.854 nan 8.180 nan 0.000 0.563 176 E N -0.403 120.012 120.200 0.358 0.000 2.791 176 E HA -0.197 4.152 4.350 -0.001 0.000 0.271 176 E C 0.184 176.968 176.600 0.306 0.000 1.044 176 E CA 0.765 57.328 56.400 0.271 0.000 0.814 176 E CB -1.617 28.218 29.700 0.225 0.000 1.400 176 E HN 0.347 nan 8.360 nan 0.000 0.423 177 S N -1.534 114.338 115.700 0.286 0.000 2.690 177 S HA 0.488 4.958 4.470 -0.001 0.000 0.291 177 S C 0.967 175.669 174.600 0.171 0.000 1.138 177 S CA -0.213 58.128 58.200 0.234 0.000 1.013 177 S CB 2.052 65.355 63.200 0.172 0.000 1.053 177 S HN 0.091 nan 8.310 nan 0.000 0.539 178 S N 0.660 116.411 115.700 0.085 0.000 2.423 178 S HA -0.037 4.433 4.470 -0.001 0.000 0.231 178 S C 1.962 176.622 174.600 0.100 0.000 1.014 178 S CA 1.072 59.324 58.200 0.085 0.000 0.965 178 S CB -1.102 62.099 63.200 0.002 0.000 0.785 178 S HN 0.914 nan 8.310 nan 0.000 0.495 179 A N 1.116 123.976 122.820 0.066 0.000 1.877 179 A HA -0.114 4.205 4.320 -0.001 0.000 0.216 179 A C 2.055 179.770 177.584 0.218 0.000 1.186 179 A CA 1.747 53.848 52.037 0.106 0.000 0.620 179 A CB -0.846 18.171 19.000 0.029 0.000 0.822 179 A HN 0.717 nan 8.150 nan 0.000 0.443 180 E N -0.214 120.110 120.200 0.206 0.000 2.077 180 E HA -0.122 4.228 4.350 -0.001 0.000 0.193 180 E C 2.129 178.838 176.600 0.181 0.000 0.989 180 E CA 0.966 57.517 56.400 0.252 0.000 0.800 180 E CB -0.239 29.628 29.700 0.279 0.000 0.746 180 E HN 0.537 nan 8.360 nan 0.000 0.452 181 A N 0.294 123.206 122.820 0.153 0.000 1.933 181 A HA -0.207 4.113 4.320 -0.001 0.000 0.218 181 A C 2.008 179.637 177.584 0.076 0.000 1.175 181 A CA 1.461 53.549 52.037 0.085 0.000 0.628 181 A CB -0.838 18.238 19.000 0.126 0.000 0.814 181 A HN 0.588 nan 8.150 nan 0.000 0.444 182 Y N 0.711 121.039 120.300 0.045 0.000 2.163 182 Y HA -0.175 4.375 4.550 -0.001 0.000 0.288 182 Y C 2.003 177.937 175.900 0.057 0.000 1.136 182 Y CA 1.592 59.719 58.100 0.045 0.000 1.147 182 Y CB -0.103 38.407 38.460 0.084 0.000 0.987 182 Y HN 0.233 nan 8.280 nan 0.000 0.509 183 I N 0.893 121.536 120.570 0.122 0.000 2.226 183 I HA -0.284 3.885 4.170 -0.001 0.000 0.245 183 I C 2.386 178.479 176.117 -0.040 0.000 1.100 183 I CA 1.696 63.064 61.300 0.114 0.000 1.374 183 I CB -1.241 36.970 38.000 0.352 0.000 1.057 183 I HN 0.287 nan 8.210 nan 0.000 0.413 184 K N 1.233 121.532 120.400 -0.169 0.000 2.057 184 K HA -0.151 4.169 4.320 -0.001 0.000 0.207 184 K C 2.203 178.637 176.600 -0.277 0.000 1.049 184 K CA 1.662 57.686 56.287 -0.439 0.000 0.931 184 K CB 0.005 32.042 32.500 -0.772 0.000 0.714 184 K HN 0.250 nan 8.250 nan 0.000 0.440 185 A N 0.050 122.716 122.820 -0.257 0.000 1.929 185 A HA -0.060 4.260 4.320 -0.001 0.000 0.216 185 A C 2.062 179.441 177.584 -0.343 0.000 1.176 185 A CA 1.781 53.673 52.037 -0.242 0.000 0.628 185 A CB -0.270 18.619 19.000 -0.185 0.000 0.816 185 A HN 0.328 nan 8.150 nan 0.000 0.444 186 S N -1.452 113.905 115.700 -0.573 0.000 2.421 186 S HA 0.227 4.697 4.470 -0.001 0.000 0.224 186 S C -0.187 173.816 174.600 -0.994 0.000 1.035 186 S CA 0.403 58.048 58.200 -0.925 0.000 0.953 186 S CB -0.071 62.218 63.200 -1.519 0.000 0.810 186 S HN 0.428 nan 8.310 nan 0.000 0.497 187 F N 0.908 120.791 119.950 -0.112 0.000 2.622 187 F HA 0.417 4.944 4.527 -0.000 0.000 0.338 187 F C -2.441 173.373 175.800 0.023 0.000 1.334 187 F CA -2.483 55.516 58.000 -0.002 0.000 1.179 187 F CB 0.988 40.008 39.000 0.033 0.000 1.471 187 F HN -0.053 nan 8.300 nan 0.000 0.576 188 P HA -0.168 nan 4.420 nan 0.000 0.216 188 P C 1.336 178.710 177.300 0.123 0.000 1.150 188 P CA 1.563 64.719 63.100 0.094 0.000 0.837 188 P CB 0.393 32.112 31.700 0.031 0.000 0.786 189 E N -0.801 119.467 120.200 0.113 0.000 2.072 189 E HA -0.159 4.190 4.350 -0.001 0.000 0.191 189 E C 2.003 178.589 176.600 -0.022 0.000 0.985 189 E CA 0.977 57.392 56.400 0.025 0.000 0.801 189 E CB -0.552 29.188 29.700 0.067 0.000 0.750 189 E HN 0.262 nan 8.360 nan 0.000 0.452 190 M N 0.548 120.238 119.600 0.150 0.000 2.117 190 M HA -0.221 4.259 4.480 -0.001 0.000 0.262 190 M C 2.311 178.741 176.300 0.217 0.000 1.065 190 M CA 1.797 57.241 55.300 0.240 0.000 1.114 190 M CB -0.223 32.445 32.600 0.113 0.000 1.361 190 M HN 0.100 nan 8.290 nan 0.000 0.408 191 H N 0.379 119.513 119.070 0.106 0.000 2.387 191 H HA -0.069 4.486 4.556 -0.001 0.000 0.299 191 H C 1.820 177.145 175.328 -0.005 0.000 1.099 191 H CA 2.362 58.451 56.048 0.068 0.000 1.315 191 H CB -0.191 29.607 29.762 0.060 0.000 1.380 191 H HN 0.516 nan 8.280 nan 0.000 0.513 192 A N -0.286 122.480 122.820 -0.090 0.000 1.978 192 A HA -0.223 4.097 4.320 -0.001 0.000 0.220 192 A C 2.000 179.449 177.584 -0.224 0.000 1.170 192 A CA 1.896 53.811 52.037 -0.205 0.000 0.636 192 A CB -0.869 18.009 19.000 -0.204 0.000 0.810 192 A HN 0.746 nan 8.150 nan 0.000 0.448 193 H N -0.996 118.024 119.070 -0.084 0.000 2.395 193 H HA 0.049 4.604 4.556 -0.001 0.000 0.299 193 H C 2.034 177.232 175.328 -0.218 0.000 1.070 193 H CA 1.557 57.535 56.048 -0.116 0.000 1.356 193 H CB -0.154 29.554 29.762 -0.090 0.000 1.401 193 H HN 0.437 nan 8.280 nan 0.000 0.524 194 M N 0.005 119.483 119.600 -0.204 0.000 2.476 194 M HA -0.067 4.413 4.480 -0.001 0.000 0.262 194 M C 1.870 178.088 176.300 -0.138 0.000 1.079 194 M CA 0.879 56.046 55.300 -0.222 0.000 1.104 194 M CB 0.007 32.514 32.600 -0.154 0.000 1.409 194 M HN 0.185 nan 8.290 nan 0.000 0.467 195 R N 0.553 120.922 120.500 -0.219 0.000 2.133 195 R HA -0.142 4.198 4.340 -0.001 0.000 0.247 195 R C 1.903 178.107 176.300 -0.161 0.000 1.151 195 R CA 1.411 57.396 56.100 -0.191 0.000 0.971 195 R CB -0.271 29.898 30.300 -0.218 0.000 0.866 195 R HN 0.418 nan 8.270 nan 0.000 0.447 196 R N -0.824 119.473 120.500 -0.339 0.000 2.310 196 R HA 0.029 4.369 4.340 -0.001 0.000 0.202 196 R C 0.588 176.541 176.300 -0.578 0.000 0.933 196 R CA 0.456 56.245 56.100 -0.518 0.000 1.054 196 R CB 0.361 30.193 30.300 -0.779 0.000 0.985 196 R HN 0.397 nan 8.270 nan 0.000 0.489 197 H N -1.925 117.147 119.070 0.003 0.000 3.233 197 H HA 0.287 4.843 4.556 -0.000 0.000 0.263 197 H C 0.192 175.517 175.328 -0.004 0.000 1.168 197 H CA -0.229 55.805 56.048 -0.023 0.000 1.159 197 H CB 0.864 30.564 29.762 -0.103 0.000 1.593 197 H HN -0.078 nan 8.280 nan 0.000 0.580 198 S N 0.691 116.476 115.700 0.141 0.000 2.655 198 S HA 0.674 5.144 4.470 -0.001 0.000 0.265 198 S C 0.457 174.805 174.600 -0.420 0.000 1.240 198 S CA -0.329 57.880 58.200 0.016 0.000 0.986 198 S CB 1.587 64.884 63.200 0.161 0.000 0.985 198 S HN 0.460 nan 8.310 nan 0.000 0.562 199 A N 1.196 123.554 122.820 -0.770 0.000 2.454 199 A HA 0.719 5.039 4.320 -0.001 0.000 0.302 199 A C -2.373 174.476 177.584 -1.225 0.000 1.079 199 A CA -1.565 49.883 52.037 -0.981 0.000 0.731 199 A CB 1.119 19.853 19.000 -0.443 0.000 1.299 199 A HN 0.514 nan 8.150 nan 0.000 0.413 200 P HA 0.038 nan 4.420 nan 0.000 0.231 200 P C 0.522 177.697 177.300 -0.209 0.000 1.168 200 P CA 1.453 64.195 63.100 -0.596 0.000 0.779 200 P CB 0.153 31.584 31.700 -0.450 0.000 0.844 201 T N -6.158 108.309 114.554 -0.145 0.000 2.816 201 T HA 0.345 4.695 4.350 -0.001 0.000 0.299 201 T C 0.938 175.707 174.700 0.115 0.000 1.230 201 T CA -0.358 61.777 62.100 0.059 0.000 1.007 201 T CB 0.973 69.921 68.868 0.133 0.000 1.289 201 T HN -0.319 nan 8.240 nan 0.000 0.508 202 T N 1.879 116.531 114.554 0.163 0.000 2.684 202 T HA 0.020 4.370 4.350 -0.001 0.000 0.267 202 T C -1.052 173.696 174.700 0.080 0.000 1.036 202 T CA 1.948 64.203 62.100 0.258 0.000 1.148 202 T CB -1.460 67.552 68.868 0.239 0.000 0.863 202 T HN 0.532 nan 8.240 nan 0.000 0.436 203 P HA -0.074 nan 4.420 nan 0.000 0.216 203 P C 0.960 178.145 177.300 -0.191 0.000 1.150 203 P CA 1.231 64.271 63.100 -0.099 0.000 0.837 203 P CB -0.101 31.510 31.700 -0.148 0.000 0.786 204 H N -1.160 117.795 119.070 -0.192 0.000 2.352 204 H HA -0.069 4.487 4.556 -0.001 0.000 0.299 204 H C 2.212 177.309 175.328 -0.385 0.000 1.097 204 H CA 2.101 58.002 56.048 -0.245 0.000 1.311 204 H CB -0.930 28.679 29.762 -0.256 0.000 1.377 204 H HN 0.126 nan 8.280 nan 0.000 0.504 205 G N -0.293 108.211 108.800 -0.494 0.000 2.402 205 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.216 205 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.216 205 G C 1.807 176.080 174.900 -1.046 0.000 1.162 205 G CA 0.994 45.393 45.100 -1.169 0.000 0.777 205 G HN 0.277 nan 8.290 nan 0.000 0.539 206 V N 1.768 121.249 119.914 -0.722 0.000 2.332 206 V HA -0.192 3.927 4.120 -0.001 0.000 0.248 206 V C 3.333 179.301 176.094 -0.210 0.000 1.055 206 V CA 2.031 64.156 62.300 -0.293 0.000 1.038 206 V CB -0.946 30.831 31.823 -0.076 0.000 0.651 206 V HN 0.463 nan 8.190 nan 0.000 0.450 207 A N -0.630 122.064 122.820 -0.211 0.000 1.972 207 A HA -0.228 4.091 4.320 -0.001 0.000 0.219 207 A C 2.217 179.720 177.584 -0.136 0.000 1.169 207 A CA 2.127 54.074 52.037 -0.150 0.000 0.635 207 A CB -0.512 18.393 19.000 -0.159 0.000 0.810 207 A HN 0.537 nan 8.150 nan 0.000 0.446 208 M N -0.753 118.738 119.600 -0.182 0.000 2.296 208 M HA -0.040 4.440 4.480 -0.001 0.000 0.265 208 M C 1.838 178.072 176.300 -0.110 0.000 1.064 208 M CA 1.035 56.252 55.300 -0.138 0.000 1.109 208 M CB -0.402 32.101 32.600 -0.162 0.000 1.396 208 M HN 0.358 nan 8.290 nan 0.000 0.430 209 L N -0.327 120.827 121.223 -0.116 0.000 2.201 209 L HA -0.127 4.213 4.340 -0.001 0.000 0.212 209 L C 2.310 179.151 176.870 -0.049 0.000 1.105 209 L CA 1.429 56.230 54.840 -0.066 0.000 0.775 209 L CB -0.649 41.391 42.059 -0.032 0.000 0.913 209 L HN 0.446 nan 8.230 nan 0.000 0.440 210 T N -4.928 109.594 114.554 -0.054 0.000 3.044 210 T HA 0.134 4.483 4.350 -0.001 0.000 0.260 210 T C 0.868 175.546 174.700 -0.037 0.000 1.019 210 T CA 0.048 62.125 62.100 -0.038 0.000 0.921 210 T CB -0.032 68.816 68.868 -0.033 0.000 1.053 210 T HN 0.226 nan 8.240 nan 0.000 0.533 211 S N 1.259 116.932 115.700 -0.045 0.000 2.596 211 S HA 0.346 4.815 4.470 -0.001 0.000 0.260 211 S C -0.426 174.158 174.600 -0.026 0.000 1.336 211 S CA -0.561 57.618 58.200 -0.036 0.000 0.993 211 S CB 0.635 63.811 63.200 -0.039 0.000 0.923 211 S HN 0.293 nan 8.310 nan 0.000 0.567 212 D N 1.276 121.664 120.400 -0.019 0.000 2.462 212 D HA 0.559 5.199 4.640 -0.001 0.000 0.245 212 D C -2.372 173.922 176.300 -0.010 0.000 1.122 212 D CA -1.568 52.424 54.000 -0.013 0.000 0.864 212 D CB 0.699 41.493 40.800 -0.010 0.000 1.098 212 D HN 0.404 nan 8.370 nan 0.000 0.541 213 P HA 0.420 nan 4.420 nan 0.000 0.276 213 P C -2.685 174.603 177.300 -0.021 0.000 1.261 213 P CA -1.333 61.760 63.100 -0.013 0.000 0.800 213 P CB -0.039 31.655 31.700 -0.009 0.000 1.066 214 P HA 0.073 nan 4.420 nan 0.000 0.269 214 P C 0.416 177.686 177.300 -0.050 0.000 1.209 214 P CA 0.174 63.248 63.100 -0.043 0.000 0.776 214 P CB 0.429 32.100 31.700 -0.049 0.000 0.876 215 K N 1.416 121.783 120.400 -0.056 0.000 2.358 215 K HA 0.289 4.609 4.320 -0.001 0.000 0.200 215 K C 0.205 176.751 176.600 -0.090 0.000 1.030 215 K CA 0.268 56.526 56.287 -0.049 0.000 1.097 215 K CB 0.299 32.788 32.500 -0.018 0.000 0.862 215 K HN 0.448 nan 8.250 nan 0.000 0.534 216 L N 0.066 121.221 121.223 -0.114 0.000 2.388 216 L HA 0.308 4.648 4.340 -0.001 0.000 0.264 216 L C 0.349 177.110 176.870 -0.181 0.000 0.998 216 L CA -0.534 54.214 54.840 -0.153 0.000 0.817 216 L CB 2.149 44.160 42.059 -0.080 0.000 1.338 216 L HN -0.115 nan 8.230 nan 0.000 0.414 217 N N 0.430 118.939 118.700 -0.318 0.000 2.415 217 N HA 0.274 5.013 4.740 -0.001 0.000 0.174 217 N C -0.234 175.169 175.510 -0.178 0.000 1.048 217 N CA 0.330 53.166 53.050 -0.358 0.000 0.895 217 N CB 0.680 38.635 38.487 -0.887 0.000 1.036 217 N HN 0.608 nan 8.380 nan 0.000 0.449 218 A N -0.026 122.738 122.820 -0.094 0.000 2.549 218 A HA 0.634 4.953 4.320 -0.001 0.000 0.297 218 A C -2.040 175.698 177.584 0.257 0.000 1.061 218 A CA -0.521 51.577 52.037 0.101 0.000 0.690 218 A CB 1.093 20.160 19.000 0.112 0.000 1.287 218 A HN 0.067 nan 8.150 nan 0.000 0.402 219 F N 1.887 121.889 119.950 0.087 0.000 2.539 219 F HA 0.749 5.275 4.527 -0.001 0.000 0.318 219 F C -1.330 174.550 175.800 0.133 0.000 1.135 219 F CA -1.356 56.705 58.000 0.102 0.000 0.915 219 F CB 1.237 40.270 39.000 0.056 0.000 1.176 219 F HN 0.456 nan 8.300 nan 0.000 0.440 220 I N 7.647 128.045 120.570 -0.288 0.000 2.354 220 I HA 0.586 4.756 4.170 -0.001 0.000 0.292 220 I C -0.557 175.264 176.117 -0.494 0.000 0.989 220 I CA -0.563 60.601 61.300 -0.226 0.000 1.188 220 I CB 1.760 39.828 38.000 0.113 0.000 1.342 220 I HN 0.714 nan 8.210 nan 0.000 0.457 221 M N 4.541 123.905 119.600 -0.394 0.000 2.895 221 M HA 0.336 4.816 4.480 -0.001 0.000 0.271 221 M C -1.942 174.242 176.300 -0.194 0.000 1.174 221 M CA -0.571 54.536 55.300 -0.321 0.000 0.816 221 M CB 1.441 33.772 32.600 -0.449 0.000 1.647 221 M HN 0.314 nan 8.290 nan 0.000 0.506 222 D N 2.211 122.534 120.400 -0.128 0.000 2.583 222 D HA 0.015 4.654 4.640 -0.001 0.000 0.232 222 D C 0.569 176.845 176.300 -0.039 0.000 1.128 222 D CA 0.470 54.415 54.000 -0.091 0.000 0.859 222 D CB 0.608 41.417 40.800 0.014 0.000 1.169 222 D HN 0.561 nan 8.370 nan 0.000 0.481 223 K N 1.425 121.784 120.400 -0.070 0.000 2.147 223 K HA -0.166 4.154 4.320 -0.001 0.000 0.205 223 K C 1.796 178.466 176.600 0.118 0.000 1.049 223 K CA 1.090 57.375 56.287 -0.004 0.000 0.936 223 K CB 0.109 32.578 32.500 -0.052 0.000 0.722 223 K HN 0.461 nan 8.250 nan 0.000 0.446 224 S N 0.941 116.743 115.700 0.171 0.000 2.374 224 S HA -0.186 4.284 4.470 -0.001 0.000 0.227 224 S C 1.934 176.806 174.600 0.453 0.000 1.037 224 S CA 1.246 59.663 58.200 0.362 0.000 1.024 224 S CB -0.571 62.888 63.200 0.430 0.000 0.861 224 S HN 0.291 nan 8.310 nan 0.000 0.456 225 L N 0.524 121.940 121.223 0.322 0.000 2.095 225 L HA 0.120 4.459 4.340 -0.001 0.000 0.204 225 L C 2.630 179.676 176.870 0.294 0.000 1.080 225 L CA 0.773 55.794 54.840 0.302 0.000 0.759 225 L CB -0.619 41.560 42.059 0.201 0.000 0.914 225 L HN 0.271 nan 8.230 nan 0.000 0.439 226 L N -0.286 121.067 121.223 0.216 0.000 2.083 226 L HA -0.200 4.140 4.340 -0.001 0.000 0.209 226 L C 2.143 179.140 176.870 0.213 0.000 1.083 226 L CA 0.960 55.917 54.840 0.195 0.000 0.752 226 L CB -0.591 41.537 42.059 0.115 0.000 0.899 226 L HN 0.270 nan 8.230 nan 0.000 0.433 227 D N -0.840 119.708 120.400 0.247 0.000 2.144 227 D HA -0.215 4.425 4.640 -0.001 0.000 0.200 227 D C 1.892 178.373 176.300 0.302 0.000 0.978 227 D CA 1.097 55.248 54.000 0.252 0.000 0.833 227 D CB -0.119 40.839 40.800 0.264 0.000 0.961 227 D HN 0.293 nan 8.370 nan 0.000 0.470 228 Y N 1.924 122.396 120.300 0.287 0.000 2.145 228 Y HA -0.173 4.377 4.550 -0.001 0.000 0.286 228 Y C 2.092 178.078 175.900 0.142 0.000 1.145 228 Y CA 1.505 59.720 58.100 0.193 0.000 1.148 228 Y CB 0.112 38.606 38.460 0.056 0.000 0.981 228 Y HN -0.143 nan 8.280 nan 0.000 0.507 229 E N -0.401 119.901 120.200 0.171 0.000 2.110 229 E HA -0.163 4.186 4.350 -0.001 0.000 0.193 229 E C 2.410 179.015 176.600 0.007 0.000 0.988 229 E CA 1.356 57.800 56.400 0.073 0.000 0.804 229 E CB -0.432 29.365 29.700 0.162 0.000 0.745 229 E HN 0.417 nan 8.360 nan 0.000 0.458 230 V N 1.922 121.867 119.914 0.052 0.000 2.343 230 V HA -0.272 3.848 4.120 -0.001 0.000 0.247 230 V C 2.685 178.773 176.094 -0.009 0.000 1.051 230 V CA 2.036 64.359 62.300 0.038 0.000 1.036 230 V CB -0.773 31.092 31.823 0.070 0.000 0.654 230 V HN 0.346 nan 8.190 nan 0.000 0.451 231 S N 1.252 116.927 115.700 -0.041 0.000 2.400 231 S HA -0.168 4.302 4.470 -0.001 0.000 0.232 231 S C 1.801 176.327 174.600 -0.123 0.000 1.025 231 S CA 1.859 60.017 58.200 -0.070 0.000 0.993 231 S CB -0.723 62.435 63.200 -0.069 0.000 0.808 231 S HN 0.791 nan 8.310 nan 0.000 0.478 232 I N -0.832 119.619 120.570 -0.199 0.000 3.883 232 I HA 0.370 4.539 4.170 -0.001 0.000 0.326 232 I C 0.109 176.187 176.117 -0.064 0.000 1.283 232 I CA -0.401 60.807 61.300 -0.153 0.000 1.161 232 I CB -0.424 37.443 38.000 -0.222 0.000 1.012 232 I HN -0.019 nan 8.210 nan 0.000 0.421 233 D N 2.283 122.657 120.400 -0.043 0.000 2.363 233 D HA 0.262 4.902 4.640 -0.001 0.000 0.263 233 D C 1.549 177.843 176.300 -0.009 0.000 1.258 233 D CA 0.465 54.456 54.000 -0.014 0.000 0.907 233 D CB 1.546 42.346 40.800 -0.001 0.000 1.107 233 D HN 0.340 nan 8.370 nan 0.000 0.495 234 A N 4.062 126.879 122.820 -0.005 0.000 2.070 234 A HA -0.143 4.177 4.320 -0.001 0.000 0.220 234 A C 1.401 178.985 177.584 -0.000 0.000 1.159 234 A CA 1.126 53.162 52.037 -0.002 0.000 0.656 234 A CB 0.015 19.015 19.000 0.000 0.000 0.800 234 A HN 0.708 nan 8.150 nan 0.000 0.453 235 D N -1.855 118.546 120.400 0.001 0.000 2.398 235 D HA 0.147 4.787 4.640 -0.001 0.000 0.210 235 D C 0.215 176.519 176.300 0.006 0.000 1.094 235 D CA 0.424 54.426 54.000 0.004 0.000 0.839 235 D CB -0.087 40.715 40.800 0.003 0.000 0.963 235 D HN 0.351 nan 8.370 nan 0.000 0.506 236 C N 1.933 121.237 119.300 0.006 0.000 4.165 236 C HA -0.171 4.288 4.460 -0.001 0.000 0.299 236 C C 1.650 176.649 174.990 0.015 0.000 1.445 236 C CA 0.871 59.895 59.018 0.011 0.000 2.029 236 C CB -2.394 25.353 27.740 0.011 0.000 1.288 236 C HN 0.508 nan 8.230 nan 0.000 0.752 237 K N -0.746 119.663 120.400 0.015 0.000 2.397 237 K HA 0.484 4.804 4.320 -0.001 0.000 0.202 237 K C 0.058 176.673 176.600 0.024 0.000 1.022 237 K CA 0.051 56.348 56.287 0.017 0.000 1.141 237 K CB 0.428 32.935 32.500 0.011 0.000 0.857 237 K HN 0.595 nan 8.250 nan 0.000 0.514 238 L N 2.288 123.530 121.223 0.031 0.000 2.342 238 L HA 0.621 4.960 4.340 -0.001 0.000 0.271 238 L C -0.605 176.296 176.870 0.052 0.000 1.008 238 L CA -1.386 53.482 54.840 0.046 0.000 0.818 238 L CB 1.894 43.984 42.059 0.053 0.000 1.296 238 L HN 0.149 nan 8.230 nan 0.000 0.427 239 L N -0.559 120.701 121.223 0.063 0.000 2.469 239 L HA 0.801 5.141 4.340 -0.001 0.000 0.256 239 L C -0.548 176.368 176.870 0.076 0.000 1.006 239 L CA -0.635 54.243 54.840 0.064 0.000 0.832 239 L CB 2.342 44.432 42.059 0.053 0.000 1.421 239 L HN 0.580 nan 8.230 nan 0.000 0.410 240 T N -0.035 114.563 114.554 0.074 0.000 2.902 240 T HA 0.776 5.126 4.350 -0.001 0.000 0.283 240 T C -0.041 174.699 174.700 0.068 0.000 1.009 240 T CA -0.347 61.798 62.100 0.076 0.000 1.051 240 T CB 1.712 70.624 68.868 0.074 0.000 0.999 240 T HN 1.068 nan 8.240 nan 0.000 0.474 241 V N -1.691 118.267 119.914 0.073 0.000 3.160 241 V HA 1.010 5.130 4.120 -0.001 0.000 0.310 241 V C 0.408 176.549 176.094 0.078 0.000 1.181 241 V CA -0.273 62.067 62.300 0.066 0.000 1.047 241 V CB 0.824 32.683 31.823 0.060 0.000 1.068 241 V HN 1.892 nan 8.190 nan 0.000 0.441 242 G N 1.234 110.073 108.800 0.065 0.000 2.814 242 G HA2 -0.108 3.852 3.960 -0.001 0.000 0.677 242 G HA3 -0.108 3.852 3.960 -0.001 0.000 0.677 242 G C -0.634 174.325 174.900 0.098 0.000 1.429 242 G CA -0.139 45.006 45.100 0.074 0.000 0.868 242 G HN 1.146 nan 8.290 nan 0.000 0.553 243 K N 0.996 121.462 120.400 0.110 0.000 2.126 243 K HA 0.488 4.807 4.320 -0.001 0.000 0.257 243 K C -2.141 174.582 176.600 0.204 0.000 1.007 243 K CA -1.183 55.177 56.287 0.122 0.000 0.928 243 K CB 0.589 33.156 32.500 0.111 0.000 1.013 243 K HN 0.347 nan 8.250 nan 0.000 0.473 244 P HA 0.125 nan 4.420 nan 0.000 0.272 244 P C -1.063 176.374 177.300 0.229 0.000 1.223 244 P CA -0.181 62.984 63.100 0.107 0.000 0.784 244 P CB 0.296 31.993 31.700 -0.006 0.000 0.923 245 F N -2.781 117.130 119.950 -0.065 0.000 2.693 245 F HA 0.674 5.201 4.527 -0.001 0.000 0.309 245 F C -0.559 175.103 175.800 -0.230 0.000 1.129 245 F CA -1.377 56.571 58.000 -0.087 0.000 0.948 245 F CB 0.694 39.679 39.000 -0.025 0.000 1.315 245 F HN 0.516 nan 8.300 nan 0.000 0.447 246 A N 1.777 124.436 122.820 -0.269 0.000 2.610 246 A HA -0.204 4.115 4.320 -0.001 0.000 0.299 246 A C -0.330 176.997 177.584 -0.429 0.000 1.487 246 A CA 0.662 52.356 52.037 -0.572 0.000 0.743 246 A CB -2.632 15.629 19.000 -1.232 0.000 1.070 246 A HN 0.801 nan 8.150 nan 0.000 0.439 247 I N 0.312 120.715 120.570 -0.279 0.000 2.618 247 I HA 0.230 4.400 4.170 -0.001 0.000 0.284 247 I C 0.855 176.832 176.117 -0.233 0.000 1.146 247 I CA 0.953 62.104 61.300 -0.249 0.000 1.425 247 I CB 0.435 38.321 38.000 -0.188 0.000 1.383 247 I HN 0.556 nan 8.210 nan 0.000 0.562 248 E N 3.793 123.838 120.200 -0.259 0.000 2.408 248 E HA 0.546 4.895 4.350 -0.001 0.000 0.275 248 E C -0.485 175.940 176.600 -0.293 0.000 0.935 248 E CA -0.934 55.318 56.400 -0.247 0.000 0.775 248 E CB 2.093 31.659 29.700 -0.223 0.000 1.277 248 E HN 0.659 nan 8.360 nan 0.000 0.455 249 G N 0.615 109.247 108.800 -0.280 0.000 2.412 249 G HA2 0.417 4.376 3.960 -0.001 0.000 0.318 249 G HA3 0.417 4.376 3.960 -0.001 0.000 0.318 249 G C -1.203 173.538 174.900 -0.265 0.000 1.146 249 G CA -0.261 44.654 45.100 -0.308 0.000 0.882 249 G HN 0.205 nan 8.290 nan 0.000 0.501 250 Y N 0.044 120.066 120.300 -0.462 0.000 2.313 250 Y HA 0.620 5.170 4.550 -0.001 0.000 0.332 250 Y C 0.873 176.306 175.900 -0.777 0.000 1.071 250 Y CA -1.212 56.495 58.100 -0.656 0.000 1.169 250 Y CB 1.690 39.594 38.460 -0.927 0.000 1.192 250 Y HN 0.663 nan 8.280 nan 0.000 0.487 251 G N 2.471 111.161 108.800 -0.183 0.000 2.605 251 G HA2 0.623 4.582 3.960 -0.001 0.000 0.296 251 G HA3 0.623 4.582 3.960 -0.001 0.000 0.296 251 G C -1.233 173.967 174.900 0.499 0.000 1.304 251 G CA -1.013 44.180 45.100 0.156 0.000 0.941 251 G HN 0.523 nan 8.290 nan 0.000 0.475 252 I N 1.172 122.064 120.570 0.538 0.000 2.471 252 I HA 0.331 4.500 4.170 -0.001 0.000 0.286 252 I C 1.136 177.422 176.117 0.282 0.000 1.079 252 I CA -0.130 61.420 61.300 0.418 0.000 1.398 252 I CB 1.126 39.302 38.000 0.294 0.000 1.403 252 I HN 0.463 nan 8.210 nan 0.000 0.530 253 G N 6.752 115.702 108.800 0.249 0.000 2.367 253 G HA2 0.672 4.632 3.960 -0.001 0.000 0.314 253 G HA3 0.672 4.632 3.960 -0.001 0.000 0.314 253 G C -0.927 173.924 174.900 -0.083 0.000 1.130 253 G CA -0.329 44.685 45.100 -0.144 0.000 0.864 253 G HN 0.370 nan 8.290 nan 0.000 0.486 254 L N 1.824 122.917 121.223 -0.215 0.000 2.359 254 L HA 0.493 4.832 4.340 -0.001 0.000 0.256 254 L C -2.401 174.374 176.870 -0.159 0.000 1.026 254 L CA -1.914 52.852 54.840 -0.122 0.000 0.828 254 L CB 2.637 44.648 42.059 -0.080 0.000 1.406 254 L HN 0.271 nan 8.230 nan 0.000 0.413 255 P HA -0.017 nan 4.420 nan 0.000 0.266 255 P C -1.049 176.185 177.300 -0.111 0.000 1.193 255 P CA -0.225 62.809 63.100 -0.110 0.000 0.770 255 P CB 0.351 32.000 31.700 -0.084 0.000 0.836 256 Q N 2.988 122.720 119.800 -0.113 0.000 2.283 256 Q HA -0.086 4.253 4.340 -0.001 0.000 0.301 256 Q C 0.153 176.115 176.000 -0.062 0.000 1.063 256 Q CA 0.443 56.189 55.803 -0.095 0.000 0.952 256 Q CB -0.277 28.410 28.738 -0.085 0.000 1.166 256 Q HN 0.386 nan 8.270 nan 0.000 0.381 257 N N 0.729 119.399 118.700 -0.051 0.000 2.850 257 N HA -0.188 4.552 4.740 -0.001 0.000 0.249 257 N C -0.689 174.805 175.510 -0.026 0.000 1.060 257 N CA 1.194 54.226 53.050 -0.031 0.000 0.825 257 N CB -1.725 36.748 38.487 -0.024 0.000 1.132 257 N HN 0.536 nan 8.380 nan 0.000 0.564 258 S N 1.540 117.220 115.700 -0.035 0.000 2.552 258 S HA 0.151 4.620 4.470 -0.001 0.000 0.289 258 S C -0.596 173.997 174.600 -0.012 0.000 1.304 258 S CA -0.586 57.599 58.200 -0.024 0.000 1.063 258 S CB 0.909 64.090 63.200 -0.031 0.000 0.848 258 S HN 0.134 nan 8.310 nan 0.000 0.499 259 P HA 0.035 nan 4.420 nan 0.000 0.237 259 P C 0.931 178.230 177.300 -0.001 0.000 1.178 259 P CA 0.608 63.707 63.100 -0.001 0.000 0.766 259 P CB 0.045 31.746 31.700 0.002 0.000 0.876 260 L N -1.216 119.999 121.223 -0.014 0.000 2.354 260 L HA 0.020 4.360 4.340 -0.001 0.000 0.212 260 L C 2.351 179.224 176.870 0.006 0.000 1.091 260 L CA 0.905 55.731 54.840 -0.023 0.000 0.828 260 L CB -1.587 40.424 42.059 -0.081 0.000 0.973 260 L HN -0.089 nan 8.230 nan 0.000 0.461 261 T N -0.437 114.123 114.554 0.009 0.000 2.624 261 T HA -0.282 4.068 4.350 -0.001 0.000 0.268 261 T C 2.153 176.887 174.700 0.056 0.000 1.041 261 T CA 2.079 64.198 62.100 0.031 0.000 1.159 261 T CB -0.316 68.562 68.868 0.016 0.000 0.863 261 T HN 0.298 nan 8.240 nan 0.000 0.434 262 S N 1.281 117.010 115.700 0.048 0.000 2.359 262 S HA -0.207 4.262 4.470 -0.001 0.000 0.223 262 S C 2.092 176.745 174.600 0.088 0.000 1.039 262 S CA 1.474 59.708 58.200 0.057 0.000 1.042 262 S CB -0.559 62.667 63.200 0.043 0.000 0.915 262 S HN 0.405 nan 8.310 nan 0.000 0.439 263 N N 1.166 119.930 118.700 0.107 0.000 2.244 263 N HA 0.045 4.785 4.740 -0.001 0.000 0.183 263 N C 1.744 177.407 175.510 0.255 0.000 1.016 263 N CA 0.895 54.058 53.050 0.189 0.000 0.866 263 N CB -0.560 38.032 38.487 0.175 0.000 0.980 263 N HN 0.420 nan 8.380 nan 0.000 0.430 264 L N 0.301 121.620 121.223 0.160 0.000 2.056 264 L HA -0.096 4.244 4.340 -0.001 0.000 0.207 264 L C 2.182 179.158 176.870 0.178 0.000 1.078 264 L CA 0.818 55.758 54.840 0.167 0.000 0.749 264 L CB -0.354 41.781 42.059 0.126 0.000 0.901 264 L HN 0.066 nan 8.230 nan 0.000 0.433 265 S N 0.027 115.812 115.700 0.140 0.000 2.368 265 S HA -0.205 4.264 4.470 -0.001 0.000 0.225 265 S C 1.763 176.407 174.600 0.075 0.000 1.030 265 S CA 1.697 59.966 58.200 0.115 0.000 0.999 265 S CB -0.306 62.947 63.200 0.089 0.000 0.844 265 S HN 0.605 nan 8.310 nan 0.000 0.459 266 E N 0.341 120.579 120.200 0.063 0.000 2.150 266 E HA -0.113 4.237 4.350 -0.001 0.000 0.193 266 E C 1.455 177.955 176.600 -0.167 0.000 0.985 266 E CA 0.970 57.345 56.400 -0.042 0.000 0.814 266 E CB -0.494 29.165 29.700 -0.069 0.000 0.752 266 E HN 0.484 nan 8.360 nan 0.000 0.466 267 F N 1.309 121.153 119.950 -0.176 0.000 2.163 267 F HA 0.042 4.569 4.527 -0.001 0.000 0.297 267 F C 2.230 177.600 175.800 -0.716 0.000 1.094 267 F CA 0.849 58.578 58.000 -0.452 0.000 1.290 267 F CB -0.111 38.640 39.000 -0.415 0.000 1.017 267 F HN -0.063 nan 8.300 nan 0.000 0.483 268 I N -0.844 119.643 120.570 -0.138 0.000 2.163 268 I HA -0.341 3.829 4.170 -0.001 0.000 0.243 268 I C 2.422 178.584 176.117 0.074 0.000 1.085 268 I CA 1.367 62.692 61.300 0.041 0.000 1.347 268 I CB -0.622 37.522 38.000 0.239 0.000 1.044 268 I HN 0.021 nan 8.210 nan 0.000 0.408 269 S N 0.406 116.124 115.700 0.030 0.000 2.365 269 S HA -0.285 4.185 4.470 -0.001 0.000 0.225 269 S C 2.048 176.662 174.600 0.023 0.000 1.039 269 S CA 1.750 59.970 58.200 0.034 0.000 1.033 269 S CB -0.403 62.798 63.200 0.000 0.000 0.887 269 S HN 0.311 nan 8.310 nan 0.000 0.447 270 R N 0.528 120.984 120.500 -0.074 0.000 2.105 270 R HA -0.086 4.254 4.340 -0.001 0.000 0.239 270 R C 1.799 178.202 176.300 0.171 0.000 1.135 270 R CA 1.513 57.592 56.100 -0.035 0.000 0.967 270 R CB -0.758 29.433 30.300 -0.181 0.000 0.861 270 R HN 0.420 nan 8.270 nan 0.000 0.442 271 Y N 0.408 120.814 120.300 0.177 0.000 2.293 271 Y HA -0.017 4.532 4.550 -0.001 0.000 0.291 271 Y C 1.980 178.035 175.900 0.258 0.000 1.137 271 Y CA 0.749 59.019 58.100 0.282 0.000 1.202 271 Y CB -0.402 38.321 38.460 0.439 0.000 0.990 271 Y HN 0.079 nan 8.280 nan 0.000 0.537 272 K N -0.040 120.574 120.400 0.355 0.000 2.057 272 K HA -0.124 4.196 4.320 -0.001 0.000 0.206 272 K C 2.266 178.970 176.600 0.174 0.000 1.050 272 K CA 1.624 58.058 56.287 0.246 0.000 0.935 272 K CB -0.168 32.446 32.500 0.190 0.000 0.715 272 K HN 0.357 nan 8.250 nan 0.000 0.439 273 S N 0.086 115.874 115.700 0.146 0.000 2.470 273 S HA -0.063 4.407 4.470 -0.001 0.000 0.225 273 S C 1.889 176.557 174.600 0.113 0.000 1.006 273 S CA 1.020 59.281 58.200 0.102 0.000 0.934 273 S CB 0.031 63.269 63.200 0.064 0.000 0.778 273 S HN 0.242 nan 8.310 nan 0.000 0.517 274 S N 0.298 116.094 115.700 0.160 0.000 2.527 274 S HA 0.412 4.881 4.470 -0.001 0.000 0.222 274 S C 1.708 176.407 174.600 0.165 0.000 0.985 274 S CA 0.696 58.989 58.200 0.155 0.000 0.921 274 S CB -0.595 62.717 63.200 0.187 0.000 0.772 274 S HN 1.485 nan 8.310 nan 0.000 0.529 275 G N 0.605 109.515 108.800 0.182 0.000 2.195 275 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.246 275 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.246 275 G C 0.413 175.428 174.900 0.192 0.000 0.984 275 G CA 0.247 45.442 45.100 0.159 0.000 0.633 275 G HN 0.557 nan 8.290 nan 0.000 0.525 276 F N 1.735 121.739 119.950 0.090 0.000 2.126 276 F HA -0.013 4.513 4.527 -0.001 0.000 0.299 276 F C 2.393 178.228 175.800 0.058 0.000 1.096 276 F CA 2.111 60.129 58.000 0.030 0.000 1.255 276 F CB -0.182 38.775 39.000 -0.073 0.000 0.997 276 F HN 0.175 nan 8.300 nan 0.000 0.479 277 I N 0.665 121.278 120.570 0.071 0.000 2.163 277 I HA -0.292 3.877 4.170 -0.001 0.000 0.243 277 I C 2.165 178.340 176.117 0.096 0.000 1.085 277 I CA 1.524 62.861 61.300 0.061 0.000 1.347 277 I CB -1.490 36.690 38.000 0.300 0.000 1.044 277 I HN 0.146 nan 8.210 nan 0.000 0.408 278 D N 0.552 121.025 120.400 0.122 0.000 2.104 278 D HA -0.199 4.441 4.640 -0.001 0.000 0.194 278 D C 2.220 178.598 176.300 0.130 0.000 0.994 278 D CA 0.980 55.063 54.000 0.139 0.000 0.830 278 D CB -0.411 40.449 40.800 0.099 0.000 0.959 278 D HN 0.214 nan 8.370 nan 0.000 0.452 279 L N 0.662 121.903 121.223 0.029 0.000 1.990 279 L HA -0.200 4.140 4.340 -0.001 0.000 0.213 279 L C 2.304 179.130 176.870 -0.072 0.000 1.072 279 L CA 1.501 56.328 54.840 -0.023 0.000 0.755 279 L CB -0.444 41.581 42.059 -0.058 0.000 0.889 279 L HN 0.050 nan 8.230 nan 0.000 0.432 280 L N -1.000 120.080 121.223 -0.239 0.000 2.079 280 L HA -0.288 4.051 4.340 -0.001 0.000 0.210 280 L C 2.724 179.697 176.870 0.171 0.000 1.081 280 L CA 1.639 56.343 54.840 -0.227 0.000 0.752 280 L CB -1.113 40.466 42.059 -0.800 0.000 0.896 280 L HN 0.557 nan 8.230 nan 0.000 0.433 281 H N 0.452 119.686 119.070 0.273 0.000 2.387 281 H HA -0.168 4.387 4.556 -0.001 0.000 0.299 281 H C 1.475 177.021 175.328 0.363 0.000 1.090 281 H CA 1.809 58.169 56.048 0.521 0.000 1.332 281 H CB 0.224 30.275 29.762 0.482 0.000 1.386 281 H HN 0.356 nan 8.280 nan 0.000 0.516 282 D N 0.535 121.038 120.400 0.171 0.000 2.183 282 D HA -0.105 4.534 4.640 -0.001 0.000 0.203 282 D C 2.241 178.511 176.300 -0.050 0.000 0.969 282 D CA 0.726 54.760 54.000 0.057 0.000 0.842 282 D CB -0.084 40.759 40.800 0.072 0.000 0.957 282 D HN 0.403 nan 8.370 nan 0.000 0.484 283 K N -0.680 119.642 120.400 -0.130 0.000 2.116 283 K HA -0.088 4.231 4.320 -0.001 0.000 0.203 283 K C 1.517 177.790 176.600 -0.545 0.000 1.052 283 K CA 0.767 56.805 56.287 -0.414 0.000 0.952 283 K CB 0.017 32.142 32.500 -0.626 0.000 0.729 283 K HN 0.150 nan 8.250 nan 0.000 0.446 284 W N -0.658 120.648 121.300 0.010 0.000 2.872 284 W HA 0.181 4.840 4.660 -0.001 0.000 0.266 284 W C 0.233 176.675 176.519 -0.129 0.000 1.276 284 W CA -0.692 56.632 57.345 -0.034 0.000 1.471 284 W CB 0.252 29.694 29.460 -0.029 0.000 1.071 284 W HN -0.088 nan 8.180 nan 0.000 0.619 285 Y N 0.000 120.332 120.300 0.054 0.000 2.660 285 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 285 Y CA 0.000 58.119 58.100 0.031 0.000 1.940 285 Y CB 0.000 38.347 38.460 -0.187 0.000 1.050 285 Y HN 0.000 nan 8.280 nan 0.000 0.758