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 3h3f_1_H DATA FIRST_RESID 1 DATA SEQUENCE AALKDQLIHN LLKEEHVPQN KITVVGVGAV GMACAISILM KDLADELALV DATA SEQUENCE DVMEDKLKGE MMDLQHGSLF LRTPKIVSGK DYSVTANSKL VIITAGARQQ DATA SEQUENCE EGESRLNLVQ RNVNIFKFII PNVVKYSPHC KLLVVSNPVD ILTYVAWKIS DATA SEQUENCE GFPKNRVIGS GCNLDSARFR YLMGERLGVH ALSCHGWILG EHGDSSVPVW DATA SEQUENCE SGMNVAGVSL KTLHPELGTD ADKEQWKQVH KQVVDSAYEV IKLKGYTTWA DATA SEQUENCE IGLSVADLAE SIMKNLRRVH PISTMLKGLY GIKEDVFLSV PCVLGQNGIS DATA SEQUENCE DVVKVTLTSE EEAHLKKSAD TLWGIQKELQ F 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 2 A N -0.511 122.306 122.820 -0.005 0.000 2.466 2 A HA 0.456 4.776 4.320 0.000 0.000 0.238 2 A C 1.325 178.906 177.584 -0.004 0.000 1.074 2 A CA 0.474 52.508 52.037 -0.005 0.000 0.774 2 A CB -0.258 18.737 19.000 -0.008 0.000 1.015 2 A HN 2.148 nan 8.150 nan 0.000 0.498 3 L N 1.423 122.643 121.223 -0.004 0.000 2.030 3 L HA -0.277 4.063 4.340 0.000 0.000 0.222 3 L C 2.481 179.349 176.870 -0.004 0.000 1.082 3 L CA 2.914 57.752 54.840 -0.003 0.000 0.785 3 L CB -0.450 41.606 42.059 -0.004 0.000 0.895 3 L HN 0.930 nan 8.230 nan 0.000 0.439 4 K N -0.937 119.459 120.400 -0.007 0.000 2.113 4 K HA -0.221 4.100 4.320 0.000 0.000 0.208 4 K C 1.348 177.942 176.600 -0.010 0.000 1.047 4 K CA 2.013 58.294 56.287 -0.010 0.000 0.928 4 K CB -0.305 32.187 32.500 -0.015 0.000 0.716 4 K HN 0.556 nan 8.250 nan 0.000 0.446 5 D N 0.292 120.685 120.400 -0.011 0.000 2.349 5 D HA -0.062 4.578 4.640 0.000 0.000 0.215 5 D C 1.594 177.899 176.300 0.008 0.000 1.016 5 D CA 0.484 54.477 54.000 -0.011 0.000 0.870 5 D CB 0.232 41.019 40.800 -0.021 0.000 0.917 5 D HN 0.468 nan 8.370 nan 0.000 0.524 6 Q N 0.070 119.875 119.800 0.009 0.000 2.187 6 Q HA -0.023 4.318 4.340 0.000 0.000 0.199 6 Q C 1.942 177.954 176.000 0.020 0.000 0.957 6 Q CA 0.550 56.363 55.803 0.016 0.000 0.857 6 Q CB 0.254 28.998 28.738 0.010 0.000 0.929 6 Q HN 0.171 nan 8.270 nan 0.000 0.453 7 L N -0.167 121.064 121.223 0.014 0.000 2.221 7 L HA 0.224 4.564 4.340 0.000 0.000 0.202 7 L C 0.386 177.270 176.870 0.025 0.000 1.074 7 L CA 0.940 55.789 54.840 0.015 0.000 0.795 7 L CB 0.618 42.680 42.059 0.006 0.000 0.960 7 L HN -0.015 nan 8.230 nan 0.000 0.458 8 I N 0.143 120.725 120.570 0.021 0.000 2.378 8 I HA 0.195 4.365 4.170 0.000 0.000 0.291 8 I C -0.679 175.463 176.117 0.042 0.000 0.992 8 I CA -0.618 60.698 61.300 0.027 0.000 1.154 8 I CB 1.207 39.208 38.000 0.002 0.000 1.315 8 I HN 0.048 nan 8.210 nan 0.000 0.448 9 H N 7.864 126.930 119.070 -0.006 0.000 2.604 9 H HA 0.242 4.798 4.556 0.000 0.000 0.306 9 H C -1.038 174.287 175.328 -0.005 0.000 1.075 9 H CA -0.293 55.752 56.048 -0.004 0.000 1.357 9 H CB 1.218 30.978 29.762 -0.003 0.000 1.426 9 H HN 0.643 nan 8.280 nan 0.000 0.470 10 N N 4.602 123.039 118.700 -0.438 0.000 2.498 10 N HA 0.019 4.759 4.740 0.000 0.000 0.287 10 N C -0.367 175.028 175.510 -0.192 0.000 1.097 10 N CA -0.419 52.499 53.050 -0.220 0.000 0.973 10 N CB 1.241 39.620 38.487 -0.179 0.000 1.153 10 N HN 0.461 nan 8.380 nan 0.000 0.472 11 L N 2.123 123.334 121.223 -0.021 0.000 2.854 11 L HA 0.431 4.771 4.340 0.000 0.000 0.249 11 L C -0.389 176.493 176.870 0.020 0.000 1.091 11 L CA 0.269 55.142 54.840 0.055 0.000 0.935 11 L CB -0.236 41.876 42.059 0.089 0.000 1.367 11 L HN 0.567 nan 8.230 nan 0.000 0.524 12 L N 0.982 122.205 121.223 -0.000 0.000 2.491 12 L HA 0.404 4.744 4.340 0.000 0.000 0.267 12 L C -0.653 176.214 176.870 -0.005 0.000 0.971 12 L CA -0.426 54.416 54.840 0.003 0.000 0.857 12 L CB 1.073 43.139 42.059 0.012 0.000 1.226 12 L HN -0.105 nan 8.230 nan 0.000 0.408 13 K N 4.004 124.402 120.400 -0.004 0.000 2.361 13 K HA 0.070 4.390 4.320 0.000 0.000 0.283 13 K C -0.444 176.162 176.600 0.011 0.000 1.078 13 K CA 0.170 56.456 56.287 -0.002 0.000 1.041 13 K CB 0.013 32.513 32.500 -0.000 0.000 0.932 13 K HN 0.539 nan 8.250 nan 0.000 0.462 14 E N 2.412 122.620 120.200 0.012 0.000 1.964 14 E HA -0.012 4.338 4.350 0.000 0.000 0.264 14 E C -0.289 176.349 176.600 0.065 0.000 1.120 14 E CA -0.230 56.188 56.400 0.031 0.000 1.061 14 E CB -0.095 29.612 29.700 0.012 0.000 1.190 14 E HN 0.388 nan 8.360 nan 0.000 0.459 15 E N 1.853 122.087 120.200 0.057 0.000 2.168 15 E HA -0.109 4.242 4.350 0.000 0.000 0.254 15 E C -0.415 176.245 176.600 0.100 0.000 1.228 15 E CA -0.226 56.214 56.400 0.066 0.000 0.956 15 E CB 0.017 29.740 29.700 0.039 0.000 1.031 15 E HN 0.349 nan 8.360 nan 0.000 0.441 16 H N 3.753 122.828 119.070 0.007 0.000 2.800 16 H HA 0.276 4.832 4.556 0.000 0.000 0.291 16 H C -1.120 174.215 175.328 0.012 0.000 1.076 16 H CA -0.600 55.453 56.048 0.008 0.000 1.452 16 H CB 0.488 30.253 29.762 0.004 0.000 1.461 16 H HN 0.309 nan 8.280 nan 0.000 0.488 17 V N 8.155 127.939 119.914 -0.217 0.000 2.628 17 V HA 0.427 4.547 4.120 0.000 0.000 0.306 17 V C -2.124 173.807 176.094 -0.271 0.000 1.045 17 V CA -1.681 60.466 62.300 -0.256 0.000 0.905 17 V CB 1.702 33.477 31.823 -0.080 0.000 0.997 17 V HN 0.819 nan 8.190 nan 0.000 0.436 18 P HA 0.512 nan 4.420 nan 0.000 0.296 18 P C -0.416 176.872 177.300 -0.020 0.000 1.310 18 P CA -0.671 62.376 63.100 -0.088 0.000 0.900 18 P CB 1.581 33.230 31.700 -0.085 0.000 1.111 19 Q N 0.401 120.212 119.800 0.018 0.000 2.378 19 Q HA 0.176 4.516 4.340 0.000 0.000 0.229 19 Q C -0.100 175.916 176.000 0.026 0.000 0.882 19 Q CA 0.768 56.584 55.803 0.022 0.000 0.936 19 Q CB 0.432 29.187 28.738 0.029 0.000 1.092 19 Q HN 0.504 nan 8.270 nan 0.000 0.535 20 N N 1.191 119.910 118.700 0.031 0.000 2.679 20 N HA 0.138 4.878 4.740 0.000 0.000 0.302 20 N C -0.912 174.618 175.510 0.032 0.000 1.941 20 N CA -0.030 53.040 53.050 0.033 0.000 0.875 20 N CB 1.476 39.984 38.487 0.035 0.000 1.278 20 N HN 0.048 nan 8.380 nan 0.000 0.490 21 K N 1.410 121.827 120.400 0.029 0.000 2.130 21 K HA 0.526 4.846 4.320 0.000 0.000 0.268 21 K C -0.723 175.894 176.600 0.028 0.000 0.983 21 K CA -0.249 56.054 56.287 0.025 0.000 0.893 21 K CB 1.231 33.740 32.500 0.016 0.000 1.066 21 K HN 0.130 nan 8.250 nan 0.000 0.450 22 I N 1.876 122.460 120.570 0.023 0.000 2.689 22 I HA 0.252 4.422 4.170 0.000 0.000 0.299 22 I C -0.477 175.646 176.117 0.010 0.000 1.059 22 I CA -0.817 60.496 61.300 0.022 0.000 1.055 22 I CB 2.564 40.577 38.000 0.022 0.000 1.243 22 I HN 0.567 nan 8.210 nan 0.000 0.425 23 T N 4.232 118.790 114.554 0.008 0.000 2.863 23 T HA 0.569 4.919 4.350 0.000 0.000 0.285 23 T C -0.806 173.884 174.700 -0.016 0.000 1.009 23 T CA -0.414 61.679 62.100 -0.012 0.000 0.989 23 T CB 2.121 70.985 68.868 -0.007 0.000 1.004 23 T HN 0.180 nan 8.240 nan 0.000 0.455 24 V N 3.574 123.467 119.914 -0.035 0.000 2.448 24 V HA 0.507 4.627 4.120 0.000 0.000 0.295 24 V C -0.363 175.695 176.094 -0.061 0.000 1.025 24 V CA -0.755 61.523 62.300 -0.037 0.000 0.859 24 V CB 1.883 33.687 31.823 -0.031 0.000 0.988 24 V HN 0.693 nan 8.190 nan 0.000 0.431 25 V N 3.564 123.447 119.914 -0.053 0.000 2.347 25 V HA 0.890 5.010 4.120 0.000 0.000 0.280 25 V C 0.542 176.603 176.094 -0.055 0.000 1.021 25 V CA 0.161 62.425 62.300 -0.061 0.000 0.847 25 V CB 0.825 32.634 31.823 -0.024 0.000 0.990 25 V HN 1.317 nan 8.190 nan 0.000 0.444 26 G N 3.605 112.369 108.800 -0.061 0.000 3.421 26 G HA2 0.046 4.006 3.960 0.000 0.000 0.686 26 G HA3 0.046 4.006 3.960 0.000 0.000 0.686 26 G C -0.512 174.350 174.900 -0.064 0.000 1.056 26 G CA -0.364 44.704 45.100 -0.054 0.000 0.891 26 G HN 1.729 nan 8.290 nan 0.000 0.514 27 V N 1.460 121.331 119.914 -0.072 0.000 2.887 27 V HA 0.755 4.876 4.120 0.000 0.000 0.370 27 V C 1.243 177.281 176.094 -0.093 0.000 1.322 27 V CA 0.673 62.927 62.300 -0.077 0.000 1.267 27 V CB 0.121 31.899 31.823 -0.074 0.000 1.344 27 V HN 1.633 nan 8.190 nan 0.000 0.573 28 G N 0.310 109.047 108.800 -0.104 0.000 2.508 28 G HA2 0.480 4.441 3.960 0.000 0.000 0.278 28 G HA3 0.480 4.441 3.960 0.000 0.000 0.278 28 G C 1.162 175.953 174.900 -0.180 0.000 1.389 28 G CA -0.042 44.971 45.100 -0.146 0.000 1.050 28 G HN 0.673 nan 8.290 nan 0.000 0.522 29 A N -1.534 121.125 122.820 -0.268 0.000 1.940 29 A HA -0.024 4.297 4.320 0.000 0.000 0.219 29 A C 2.468 179.914 177.584 -0.231 0.000 1.176 29 A CA 2.230 54.080 52.037 -0.311 0.000 0.631 29 A CB -0.616 18.077 19.000 -0.511 0.000 0.814 29 A HN 0.440 nan 8.150 nan 0.000 0.446 30 V N -0.653 119.165 119.914 -0.160 0.000 2.331 30 V HA -0.053 4.067 4.120 0.000 0.000 0.242 30 V C 2.814 178.857 176.094 -0.086 0.000 1.034 30 V CA 1.731 63.965 62.300 -0.110 0.000 1.027 30 V CB -1.337 30.446 31.823 -0.067 0.000 0.667 30 V HN 0.579 nan 8.190 nan 0.000 0.457 31 G N -0.554 108.201 108.800 -0.076 0.000 2.448 31 G HA2 -0.210 3.750 3.960 0.000 0.000 0.219 31 G HA3 -0.210 3.750 3.960 0.000 0.000 0.219 31 G C 1.485 176.353 174.900 -0.053 0.000 1.127 31 G CA 0.693 45.759 45.100 -0.056 0.000 0.766 31 G HN 0.306 nan 8.290 nan 0.000 0.552 32 M N 0.817 120.373 119.600 -0.073 0.000 2.349 32 M HA 0.214 4.694 4.480 0.000 0.000 0.266 32 M C 2.890 179.181 176.300 -0.015 0.000 1.076 32 M CA 0.805 56.077 55.300 -0.047 0.000 1.126 32 M CB -0.747 31.820 32.600 -0.056 0.000 1.392 32 M HN 0.306 nan 8.290 nan 0.000 0.440 33 A N -0.273 122.509 122.820 -0.064 0.000 1.898 33 A HA -0.159 4.161 4.320 0.000 0.000 0.216 33 A C 2.480 180.105 177.584 0.069 0.000 1.181 33 A CA 1.630 53.669 52.037 0.004 0.000 0.620 33 A CB -1.181 17.740 19.000 -0.131 0.000 0.819 33 A HN 0.533 nan 8.150 nan 0.000 0.442 34 C N -0.898 118.416 119.300 0.024 0.000 2.413 34 C HA -0.025 4.435 4.460 0.000 0.000 0.276 34 C C 3.315 178.327 174.990 0.037 0.000 1.236 34 C CA 0.930 59.966 59.018 0.029 0.000 1.735 34 C CB -1.424 26.320 27.740 0.006 0.000 2.031 34 C HN 0.702 nan 8.230 nan 0.000 0.474 35 A N -0.006 122.830 122.820 0.027 0.000 1.858 35 A HA -0.168 4.152 4.320 0.000 0.000 0.216 35 A C 2.020 179.636 177.584 0.053 0.000 1.190 35 A CA 1.891 53.945 52.037 0.029 0.000 0.617 35 A CB -0.655 18.353 19.000 0.013 0.000 0.827 35 A HN 0.494 nan 8.150 nan 0.000 0.443 36 I N -0.077 120.541 120.570 0.080 0.000 2.394 36 I HA -0.149 4.021 4.170 0.000 0.000 0.251 36 I C 2.359 178.534 176.117 0.097 0.000 1.136 36 I CA 1.828 63.190 61.300 0.102 0.000 1.425 36 I CB -0.074 38.017 38.000 0.151 0.000 1.079 36 I HN 0.227 nan 8.210 nan 0.000 0.425 37 S N 0.342 116.105 115.700 0.104 0.000 2.371 37 S HA -0.056 4.414 4.470 0.000 0.000 0.224 37 S C 1.998 176.637 174.600 0.065 0.000 1.029 37 S CA 1.482 59.735 58.200 0.089 0.000 0.978 37 S CB -0.413 62.845 63.200 0.097 0.000 0.833 37 S HN 0.424 nan 8.310 nan 0.000 0.466 38 I N 1.556 122.159 120.570 0.056 0.000 2.179 38 I HA -0.188 3.982 4.170 0.000 0.000 0.242 38 I C 2.148 178.293 176.117 0.046 0.000 1.088 38 I CA 1.071 62.398 61.300 0.046 0.000 1.357 38 I CB -0.359 37.662 38.000 0.036 0.000 1.051 38 I HN 0.211 nan 8.210 nan 0.000 0.409 39 L N -0.277 120.976 121.223 0.049 0.000 2.043 39 L HA -0.267 4.073 4.340 0.000 0.000 0.212 39 L C 2.376 179.279 176.870 0.055 0.000 1.075 39 L CA 1.518 56.389 54.840 0.051 0.000 0.752 39 L CB -0.381 41.712 42.059 0.056 0.000 0.891 39 L HN 0.316 nan 8.230 nan 0.000 0.432 40 M N -1.125 118.509 119.600 0.057 0.000 2.618 40 M HA -0.074 4.407 4.480 0.000 0.000 0.240 40 M C 1.062 177.389 176.300 0.046 0.000 1.123 40 M CA 1.079 56.410 55.300 0.052 0.000 1.060 40 M CB -0.099 32.529 32.600 0.048 0.000 1.535 40 M HN 0.132 nan 8.290 nan 0.000 0.507 41 K N -0.145 120.282 120.400 0.046 0.000 2.447 41 K HA 0.088 4.408 4.320 0.000 0.000 0.205 41 K C -0.605 176.020 176.600 0.041 0.000 1.059 41 K CA -0.138 56.174 56.287 0.043 0.000 1.065 41 K CB 0.772 33.298 32.500 0.045 0.000 0.885 41 K HN 0.007 nan 8.250 nan 0.000 0.545 42 D N 0.939 121.364 120.400 0.041 0.000 2.708 42 D HA -0.197 4.443 4.640 0.000 0.000 0.236 42 D C 0.424 176.747 176.300 0.038 0.000 1.146 42 D CA 0.676 54.700 54.000 0.039 0.000 0.662 42 D CB -1.318 39.504 40.800 0.037 0.000 1.059 42 D HN 0.275 nan 8.370 nan 0.000 0.428 43 L N -1.334 119.912 121.223 0.038 0.000 2.202 43 L HA 0.195 4.535 4.340 0.000 0.000 0.205 43 L C 1.522 178.413 176.870 0.036 0.000 1.083 43 L CA 1.010 55.873 54.840 0.037 0.000 0.790 43 L CB -0.070 42.012 42.059 0.038 0.000 0.942 43 L HN 0.213 nan 8.230 nan 0.000 0.452 44 A N 0.592 123.433 122.820 0.035 0.000 2.303 44 A HA 0.265 4.585 4.320 0.000 0.000 0.317 44 A C 0.338 177.943 177.584 0.036 0.000 1.149 44 A CA -0.374 51.684 52.037 0.034 0.000 0.822 44 A CB 0.488 19.506 19.000 0.031 0.000 1.131 44 A HN 0.335 nan 8.150 nan 0.000 0.493 45 D N 0.639 121.063 120.400 0.040 0.000 2.348 45 D HA 0.021 4.662 4.640 0.000 0.000 0.211 45 D C 0.320 176.653 176.300 0.055 0.000 0.998 45 D CA 0.532 54.561 54.000 0.048 0.000 0.873 45 D CB 0.350 41.184 40.800 0.058 0.000 0.925 45 D HN 0.632 nan 8.370 nan 0.000 0.524 46 E N -0.489 119.738 120.200 0.045 0.000 2.308 46 E HA 0.458 4.808 4.350 0.000 0.000 0.275 46 E C -2.020 174.594 176.600 0.024 0.000 0.890 46 E CA -1.006 55.420 56.400 0.042 0.000 0.754 46 E CB 1.888 31.614 29.700 0.044 0.000 1.207 46 E HN 0.022 nan 8.360 nan 0.000 0.426 47 L N 3.348 124.580 121.223 0.015 0.000 2.333 47 L HA 0.824 5.164 4.340 0.000 0.000 0.280 47 L C -1.458 175.404 176.870 -0.013 0.000 1.004 47 L CA -0.305 54.537 54.840 0.003 0.000 0.820 47 L CB 1.524 43.587 42.059 0.006 0.000 1.247 47 L HN 0.594 nan 8.230 nan 0.000 0.416 48 A N 5.924 128.728 122.820 -0.027 0.000 2.350 48 A HA 0.856 5.176 4.320 0.000 0.000 0.324 48 A C -1.367 176.174 177.584 -0.072 0.000 1.118 48 A CA -0.556 51.449 52.037 -0.054 0.000 0.783 48 A CB 0.942 19.904 19.000 -0.064 0.000 1.236 48 A HN 0.713 nan 8.150 nan 0.000 0.457 49 L N 2.207 123.374 121.223 -0.094 0.000 2.365 49 L HA 0.809 5.149 4.340 0.000 0.000 0.273 49 L C -0.414 176.357 176.870 -0.164 0.000 1.000 49 L CA -0.976 53.799 54.840 -0.109 0.000 0.819 49 L CB 1.938 43.946 42.059 -0.085 0.000 1.284 49 L HN 0.639 nan 8.230 nan 0.000 0.418 50 V N 0.460 120.259 119.914 -0.192 0.000 2.971 50 V HA 0.779 4.899 4.120 0.000 0.000 0.309 50 V C -1.908 174.083 176.094 -0.172 0.000 1.130 50 V CA -0.043 62.105 62.300 -0.253 0.000 0.964 50 V CB 2.346 33.861 31.823 -0.513 0.000 1.029 50 V HN 0.909 nan 8.190 nan 0.000 0.427 51 D N 1.581 121.900 120.400 -0.136 0.000 2.694 51 D HA 0.297 4.937 4.640 0.000 0.000 0.260 51 D C 0.370 176.631 176.300 -0.065 0.000 1.250 51 D CA 0.354 54.305 54.000 -0.081 0.000 0.763 51 D CB 2.352 43.105 40.800 -0.078 0.000 1.311 51 D HN 0.838 nan 8.370 nan 0.000 0.420 52 V N -1.014 118.869 119.914 -0.052 0.000 2.878 52 V HA 0.206 4.326 4.120 0.000 0.000 0.250 52 V C 1.478 177.538 176.094 -0.057 0.000 1.075 52 V CA 0.394 62.659 62.300 -0.057 0.000 1.096 52 V CB -0.511 31.266 31.823 -0.077 0.000 0.724 52 V HN 0.457 nan 8.190 nan 0.000 0.467 53 M N 1.482 121.048 119.600 -0.057 0.000 2.429 53 M HA 0.187 4.667 4.480 0.000 0.000 0.334 53 M C 0.957 177.225 176.300 -0.054 0.000 1.560 53 M CA 0.496 55.764 55.300 -0.054 0.000 1.291 53 M CB 0.351 32.919 32.600 -0.055 0.000 1.754 53 M HN 0.394 nan 8.290 nan 0.000 0.456 54 E N 1.612 121.783 120.200 -0.048 0.000 2.107 54 E HA -0.160 4.191 4.350 0.000 0.000 0.191 54 E C 0.835 177.407 176.600 -0.045 0.000 0.982 54 E CA 1.053 57.425 56.400 -0.047 0.000 0.809 54 E CB 0.372 30.049 29.700 -0.039 0.000 0.756 54 E HN 0.684 nan 8.360 nan 0.000 0.459 55 D N 0.444 120.819 120.400 -0.040 0.000 2.123 55 D HA -0.125 4.516 4.640 0.000 0.000 0.200 55 D C 1.765 178.040 176.300 -0.042 0.000 0.976 55 D CA 0.820 54.798 54.000 -0.037 0.000 0.831 55 D CB -0.072 40.709 40.800 -0.031 0.000 0.974 55 D HN 0.008 nan 8.370 nan 0.000 0.469 56 K N 0.431 120.803 120.400 -0.046 0.000 2.009 56 K HA -0.160 4.160 4.320 0.000 0.000 0.210 56 K C 2.139 178.706 176.600 -0.056 0.000 1.049 56 K CA 0.699 56.956 56.287 -0.050 0.000 0.929 56 K CB -0.349 32.118 32.500 -0.056 0.000 0.714 56 K HN 0.017 nan 8.250 nan 0.000 0.440 57 L N 2.253 123.439 121.223 -0.061 0.000 1.997 57 L HA -0.260 4.080 4.340 0.000 0.000 0.216 57 L C 2.378 179.208 176.870 -0.066 0.000 1.074 57 L CA 2.023 56.822 54.840 -0.068 0.000 0.763 57 L CB -0.577 41.438 42.059 -0.074 0.000 0.890 57 L HN 0.178 nan 8.230 nan 0.000 0.434 58 K N -1.201 119.163 120.400 -0.061 0.000 2.057 58 K HA -0.121 4.199 4.320 0.000 0.000 0.206 58 K C 1.948 178.508 176.600 -0.067 0.000 1.050 58 K CA 1.265 57.515 56.287 -0.061 0.000 0.935 58 K CB -0.526 31.944 32.500 -0.050 0.000 0.715 58 K HN 0.551 nan 8.250 nan 0.000 0.439 59 G N 1.202 109.967 108.800 -0.060 0.000 2.402 59 G HA2 -0.219 3.741 3.960 0.000 0.000 0.216 59 G HA3 -0.219 3.741 3.960 0.000 0.000 0.216 59 G C 1.269 176.125 174.900 -0.073 0.000 1.162 59 G CA 0.426 45.488 45.100 -0.062 0.000 0.777 59 G HN 0.284 nan 8.290 nan 0.000 0.539 60 E N 0.117 120.280 120.200 -0.062 0.000 2.051 60 E HA -0.155 4.195 4.350 0.000 0.000 0.192 60 E C 2.365 178.923 176.600 -0.069 0.000 0.991 60 E CA 0.722 57.088 56.400 -0.056 0.000 0.799 60 E CB -0.486 29.182 29.700 -0.052 0.000 0.748 60 E HN 0.442 nan 8.360 nan 0.000 0.449 61 M N 0.187 119.742 119.600 -0.075 0.000 2.088 61 M HA -0.239 4.241 4.480 0.000 0.000 0.256 61 M C 2.331 178.560 176.300 -0.118 0.000 1.071 61 M CA 1.687 56.938 55.300 -0.081 0.000 1.097 61 M CB -0.165 32.389 32.600 -0.076 0.000 1.315 61 M HN 0.086 nan 8.290 nan 0.000 0.406 62 M N -0.599 118.902 119.600 -0.165 0.000 2.267 62 M HA -0.227 4.253 4.480 0.000 0.000 0.263 62 M C 1.575 177.588 176.300 -0.479 0.000 1.063 62 M CA 1.447 56.549 55.300 -0.331 0.000 1.090 62 M CB -0.684 31.722 32.600 -0.323 0.000 1.392 62 M HN 0.302 nan 8.290 nan 0.000 0.422 63 D N 0.643 120.901 120.400 -0.237 0.000 2.103 63 D HA -0.051 4.590 4.640 0.000 0.000 0.199 63 D C 2.005 178.283 176.300 -0.037 0.000 0.978 63 D CA 1.093 55.021 54.000 -0.120 0.000 0.829 63 D CB 0.002 40.783 40.800 -0.032 0.000 0.981 63 D HN 0.279 nan 8.370 nan 0.000 0.464 64 L N 0.360 121.562 121.223 -0.034 0.000 2.012 64 L HA -0.208 4.132 4.340 0.000 0.000 0.210 64 L C 2.719 179.597 176.870 0.014 0.000 1.073 64 L CA 1.191 56.037 54.840 0.009 0.000 0.748 64 L CB -0.644 41.417 42.059 0.003 0.000 0.891 64 L HN 0.059 nan 8.230 nan 0.000 0.431 65 Q N -0.435 119.342 119.800 -0.038 0.000 2.045 65 Q HA -0.269 4.072 4.340 0.000 0.000 0.206 65 Q C 2.116 178.168 176.000 0.086 0.000 0.991 65 Q CA 2.038 57.838 55.803 -0.005 0.000 0.851 65 Q CB -0.430 28.282 28.738 -0.043 0.000 0.911 65 Q HN 0.636 nan 8.270 nan 0.000 0.418 66 H N -1.250 117.822 119.070 0.003 0.000 2.492 66 H HA -0.104 4.452 4.556 0.000 0.000 0.296 66 H C 1.650 176.984 175.328 0.011 0.000 1.095 66 H CA 0.271 56.321 56.048 0.004 0.000 1.281 66 H CB -0.020 29.758 29.762 0.027 0.000 1.374 66 H HN 0.346 nan 8.280 nan 0.000 0.545 67 G N -0.716 108.184 108.800 0.167 0.000 3.233 67 G HA2 -0.047 3.913 3.960 0.000 0.000 0.227 67 G HA3 -0.047 3.913 3.960 0.000 0.000 0.227 67 G C 1.231 176.140 174.900 0.015 0.000 1.175 67 G CA -0.026 45.180 45.100 0.176 0.000 0.781 67 G HN 0.212 nan 8.290 nan 0.000 0.542 68 S N 0.503 116.167 115.700 -0.061 0.000 2.419 68 S HA -0.131 4.339 4.470 0.000 0.000 0.233 68 S C 2.066 176.545 174.600 -0.202 0.000 1.016 68 S CA 0.541 58.686 58.200 -0.091 0.000 0.974 68 S CB -0.113 63.049 63.200 -0.063 0.000 0.786 68 S HN 0.328 nan 8.310 nan 0.000 0.492 69 L N 0.802 121.755 121.223 -0.449 0.000 2.265 69 L HA 0.071 4.411 4.340 0.000 0.000 0.215 69 L C 0.918 177.523 176.870 -0.441 0.000 1.117 69 L CA 1.643 56.142 54.840 -0.569 0.000 0.782 69 L CB -0.579 40.968 42.059 -0.852 0.000 0.914 69 L HN 0.325 nan 8.230 nan 0.000 0.441 70 F N -2.050 117.910 119.950 0.017 0.000 2.661 70 F HA 0.303 4.830 4.527 0.000 0.000 0.306 70 F C 0.467 176.276 175.800 0.016 0.000 1.094 70 F CA -0.680 57.328 58.000 0.015 0.000 1.254 70 F CB 0.163 39.172 39.000 0.015 0.000 1.040 70 F HN -0.147 nan 8.300 nan 0.000 0.562 71 L N -0.237 121.052 121.223 0.110 0.000 2.235 71 L HA 0.640 4.980 4.340 0.000 0.000 0.260 71 L C 0.451 177.346 176.870 0.042 0.000 1.025 71 L CA -1.107 53.780 54.840 0.079 0.000 0.836 71 L CB 1.173 43.275 42.059 0.070 0.000 1.395 71 L HN -0.202 nan 8.230 nan 0.000 0.443 72 R N 0.120 120.644 120.500 0.039 0.000 2.711 72 R HA 0.311 4.651 4.340 0.000 0.000 0.350 72 R C -1.222 175.094 176.300 0.026 0.000 1.146 72 R CA -0.155 55.962 56.100 0.027 0.000 1.190 72 R CB 1.025 31.344 30.300 0.031 0.000 1.312 72 R HN 0.521 nan 8.270 nan 0.000 0.635 73 T N 2.013 116.581 114.554 0.024 0.000 2.930 73 T HA 0.280 4.630 4.350 0.000 0.000 0.313 73 T C -2.072 172.639 174.700 0.018 0.000 1.019 73 T CA -1.043 61.073 62.100 0.026 0.000 1.004 73 T CB 2.339 71.225 68.868 0.030 0.000 0.987 73 T HN -0.013 nan 8.240 nan 0.000 0.456 74 P HA 0.249 nan 4.420 nan 0.000 0.255 74 P C -0.108 177.195 177.300 0.005 0.000 1.248 74 P CA 0.190 63.291 63.100 0.003 0.000 0.807 74 P CB 0.460 32.157 31.700 -0.006 0.000 1.150 75 K N 0.684 121.098 120.400 0.022 0.000 2.571 75 K HA 0.413 4.733 4.320 0.000 0.000 0.252 75 K C -1.607 175.006 176.600 0.023 0.000 0.956 75 K CA -0.506 55.798 56.287 0.028 0.000 0.822 75 K CB 1.627 34.170 32.500 0.071 0.000 1.286 75 K HN -0.124 nan 8.250 nan 0.000 0.439 76 I N 4.538 125.113 120.570 0.008 0.000 2.466 76 I HA 0.418 4.588 4.170 0.000 0.000 0.289 76 I C -0.282 175.825 176.117 -0.017 0.000 1.026 76 I CA -1.217 60.080 61.300 -0.005 0.000 1.078 76 I CB 1.924 39.917 38.000 -0.010 0.000 1.249 76 I HN 0.323 nan 8.210 nan 0.000 0.429 77 V N 2.505 122.403 119.914 -0.028 0.000 2.962 77 V HA 0.960 5.080 4.120 0.000 0.000 0.313 77 V C -0.430 175.624 176.094 -0.065 0.000 1.099 77 V CA -0.467 61.808 62.300 -0.042 0.000 0.971 77 V CB 1.874 33.675 31.823 -0.037 0.000 1.028 77 V HN 0.868 nan 8.190 nan 0.000 0.430 78 S N 0.969 116.623 115.700 -0.077 0.000 2.570 78 S HA 1.028 5.498 4.470 0.000 0.000 0.270 78 S C -0.355 174.179 174.600 -0.110 0.000 1.149 78 S CA -0.059 58.080 58.200 -0.100 0.000 0.837 78 S CB 1.453 64.599 63.200 -0.089 0.000 1.124 78 S HN 2.626 nan 8.310 nan 0.000 0.465 79 G N 0.679 109.393 108.800 -0.142 0.000 2.368 79 G HA2 0.421 4.382 3.960 0.000 0.000 0.293 79 G HA3 0.421 4.382 3.960 0.000 0.000 0.293 79 G C -0.348 174.449 174.900 -0.171 0.000 1.467 79 G CA -0.293 44.726 45.100 -0.134 0.000 0.804 79 G HN 0.919 nan 8.290 nan 0.000 0.535 80 K N -0.888 119.444 120.400 -0.114 0.000 2.361 80 K HA 0.134 4.455 4.320 0.000 0.000 0.196 80 K C 0.015 176.580 176.600 -0.058 0.000 1.039 80 K CA 0.385 56.622 56.287 -0.085 0.000 1.001 80 K CB 0.434 32.923 32.500 -0.019 0.000 0.795 80 K HN 0.248 nan 8.250 nan 0.000 0.495 81 D N 0.576 120.930 120.400 -0.076 0.000 2.280 81 D HA 0.045 4.685 4.640 0.000 0.000 0.243 81 D C -0.243 175.957 176.300 -0.166 0.000 1.129 81 D CA -0.651 53.329 54.000 -0.034 0.000 0.848 81 D CB 0.582 41.362 40.800 -0.034 0.000 1.107 81 D HN 0.085 nan 8.370 nan 0.000 0.471 82 Y N 1.448 121.625 120.300 -0.206 0.000 2.680 82 Y HA -0.105 4.446 4.550 0.000 0.000 0.303 82 Y C 2.315 177.760 175.900 -0.759 0.000 1.166 82 Y CA 0.661 58.566 58.100 -0.324 0.000 1.344 82 Y CB -0.180 38.184 38.460 -0.160 0.000 1.002 82 Y HN 0.382 nan 8.280 nan 0.000 0.537 83 S N -1.776 113.474 115.700 -0.749 0.000 2.522 83 S HA -0.094 4.377 4.470 0.000 0.000 0.227 83 S C 1.879 176.257 174.600 -0.369 0.000 0.986 83 S CA 0.677 58.354 58.200 -0.872 0.000 0.929 83 S CB -1.014 61.878 63.200 -0.512 0.000 0.769 83 S HN 0.331 nan 8.310 nan 0.000 0.529 84 V N -1.047 118.704 119.914 -0.271 0.000 3.141 84 V HA 0.012 4.132 4.120 0.000 0.000 0.265 84 V C 1.958 177.968 176.094 -0.141 0.000 1.126 84 V CA 1.700 63.898 62.300 -0.169 0.000 1.141 84 V CB -1.666 30.063 31.823 -0.157 0.000 0.743 84 V HN 0.435 nan 8.190 nan 0.000 0.492 85 T N 0.831 115.281 114.554 -0.173 0.000 3.088 85 T HA 0.372 4.722 4.350 0.000 0.000 0.259 85 T C 1.082 175.788 174.700 0.009 0.000 1.122 85 T CA 0.680 62.738 62.100 -0.071 0.000 1.095 85 T CB -0.379 68.475 68.868 -0.023 0.000 0.930 85 T HN 0.799 nan 8.240 nan 0.000 0.508 86 A N 2.575 125.392 122.820 -0.006 0.000 2.548 86 A HA 0.252 4.572 4.320 0.000 0.000 0.247 86 A C 0.713 178.336 177.584 0.065 0.000 1.067 86 A CA -0.189 51.909 52.037 0.102 0.000 0.757 86 A CB -0.249 18.822 19.000 0.119 0.000 0.996 86 A HN 0.624 nan 8.150 nan 0.000 0.504 87 N N 0.723 119.476 118.700 0.090 0.000 2.818 87 N HA -0.135 4.605 4.740 0.000 0.000 0.250 87 N C -0.308 175.237 175.510 0.058 0.000 1.108 87 N CA 1.045 54.136 53.050 0.068 0.000 0.745 87 N CB -1.873 36.639 38.487 0.041 0.000 1.104 87 N HN 0.581 nan 8.380 nan 0.000 0.557 88 S N 0.685 116.424 115.700 0.067 0.000 2.533 88 S HA 0.099 4.569 4.470 0.000 0.000 0.282 88 S C 1.627 176.270 174.600 0.071 0.000 1.304 88 S CA -0.405 57.830 58.200 0.059 0.000 1.063 88 S CB 1.448 64.684 63.200 0.061 0.000 0.881 88 S HN 0.156 nan 8.310 nan 0.000 0.493 89 K N 1.102 121.538 120.400 0.060 0.000 2.097 89 K HA -0.009 4.311 4.320 0.000 0.000 0.205 89 K C 0.216 176.859 176.600 0.071 0.000 1.050 89 K CA 0.800 57.125 56.287 0.064 0.000 0.938 89 K CB -0.141 32.389 32.500 0.050 0.000 0.718 89 K HN 0.375 nan 8.250 nan 0.000 0.442 90 L N 0.568 121.829 121.223 0.063 0.000 2.438 90 L HA 0.313 4.653 4.340 0.000 0.000 0.270 90 L C -1.492 175.412 176.870 0.055 0.000 0.972 90 L CA -0.738 54.139 54.840 0.063 0.000 0.831 90 L CB 2.356 44.444 42.059 0.049 0.000 1.273 90 L HN -0.281 nan 8.230 nan 0.000 0.405 91 V N 6.332 126.283 119.914 0.062 0.000 2.444 91 V HA 0.522 4.642 4.120 0.000 0.000 0.294 91 V C -0.106 176.003 176.094 0.025 0.000 1.022 91 V CA -0.445 61.880 62.300 0.043 0.000 0.850 91 V CB 1.653 33.508 31.823 0.052 0.000 0.992 91 V HN 0.597 nan 8.190 nan 0.000 0.426 92 I N 5.677 126.251 120.570 0.007 0.000 2.339 92 I HA 0.433 4.603 4.170 0.000 0.000 0.290 92 I C -0.712 175.392 176.117 -0.023 0.000 0.994 92 I CA -0.540 60.760 61.300 -0.001 0.000 1.191 92 I CB 1.664 39.664 38.000 0.001 0.000 1.343 92 I HN 0.359 nan 8.210 nan 0.000 0.458 93 I N 5.873 126.424 120.570 -0.032 0.000 2.312 93 I HA 0.145 4.315 4.170 0.000 0.000 0.290 93 I C 1.169 177.278 176.117 -0.014 0.000 1.008 93 I CA -0.003 61.253 61.300 -0.072 0.000 1.226 93 I CB 1.033 38.920 38.000 -0.188 0.000 1.371 93 I HN 0.619 nan 8.210 nan 0.000 0.468 94 T N 2.068 116.610 114.554 -0.019 0.000 3.084 94 T HA 0.410 4.760 4.350 0.000 0.000 0.270 94 T C 0.587 175.295 174.700 0.013 0.000 1.008 94 T CA -0.225 61.876 62.100 0.001 0.000 0.900 94 T CB 0.206 69.060 68.868 -0.023 0.000 1.084 94 T HN 0.544 nan 8.240 nan 0.000 0.538 95 A N 0.320 123.152 122.820 0.019 0.000 2.388 95 A HA 0.785 5.105 4.320 0.000 0.000 0.257 95 A C 0.641 178.290 177.584 0.109 0.000 1.095 95 A CA -0.064 51.994 52.037 0.035 0.000 0.791 95 A CB 0.100 19.104 19.000 0.007 0.000 1.029 95 A HN 0.964 nan 8.150 nan 0.000 0.489 96 G N -0.437 108.403 108.800 0.067 0.000 2.733 96 G HA2 0.675 4.635 3.960 0.000 0.000 0.297 96 G HA3 0.675 4.635 3.960 0.000 0.000 0.297 96 G C -0.385 174.534 174.900 0.031 0.000 1.452 96 G CA 0.017 45.161 45.100 0.074 0.000 0.940 96 G HN 1.571 nan 8.290 nan 0.000 0.547 97 A N 1.468 124.305 122.820 0.029 0.000 2.531 97 A HA 0.557 4.877 4.320 0.000 0.000 0.236 97 A C 0.762 178.345 177.584 -0.002 0.000 1.062 97 A CA 0.226 52.267 52.037 0.007 0.000 0.760 97 A CB 0.264 19.267 19.000 0.006 0.000 0.995 97 A HN 0.733 nan 8.150 nan 0.000 0.501 98 R N 1.120 121.614 120.500 -0.011 0.000 2.312 98 R HA 0.226 4.566 4.340 0.000 0.000 0.311 98 R C -0.080 176.216 176.300 -0.007 0.000 1.004 98 R CA -0.603 55.490 56.100 -0.011 0.000 0.902 98 R CB 0.691 30.979 30.300 -0.021 0.000 1.073 98 R HN 0.861 nan 8.270 nan 0.000 0.457 99 Q N 3.454 123.252 119.800 -0.002 0.000 2.308 99 Q HA -0.120 4.220 4.340 0.000 0.000 0.313 99 Q C -0.216 175.783 176.000 -0.002 0.000 1.075 99 Q CA 0.861 56.664 55.803 -0.000 0.000 0.995 99 Q CB 0.698 29.439 28.738 0.005 0.000 1.107 99 Q HN 0.397 nan 8.270 nan 0.000 0.380 100 Q N 2.875 122.673 119.800 -0.003 0.000 2.447 100 Q HA 0.217 4.557 4.340 0.000 0.000 0.180 100 Q C -0.258 175.742 176.000 -0.001 0.000 1.135 100 Q CA 0.053 55.854 55.803 -0.004 0.000 1.206 100 Q CB 0.078 28.813 28.738 -0.005 0.000 1.351 100 Q HN 0.662 nan 8.270 nan 0.000 0.646 101 E N -1.256 118.944 120.200 -0.001 0.000 2.281 101 E HA 0.415 4.765 4.350 0.000 0.000 0.262 101 E C 0.222 176.823 176.600 0.002 0.000 0.933 101 E CA -0.221 56.180 56.400 0.001 0.000 0.809 101 E CB 1.566 31.266 29.700 0.001 0.000 1.242 101 E HN 0.790 nan 8.360 nan 0.000 0.418 102 G N 1.481 110.283 108.800 0.003 0.000 2.189 102 G HA2 -0.307 3.653 3.960 0.000 0.000 0.267 102 G HA3 -0.307 3.653 3.960 0.000 0.000 0.267 102 G C 0.324 175.226 174.900 0.003 0.000 0.975 102 G CA 0.879 45.981 45.100 0.003 0.000 0.644 102 G HN 0.611 nan 8.290 nan 0.000 0.537 103 E N 1.085 121.287 120.200 0.004 0.000 2.608 103 E HA 0.222 4.572 4.350 0.000 0.000 0.259 103 E C 0.325 176.927 176.600 0.004 0.000 0.951 103 E CA 0.724 57.126 56.400 0.004 0.000 0.945 103 E CB 0.673 30.376 29.700 0.005 0.000 0.916 103 E HN 0.737 nan 8.360 nan 0.000 0.477 104 S N 3.526 119.227 115.700 0.002 0.000 2.562 104 S HA 0.179 4.649 4.470 0.000 0.000 0.275 104 S C 0.972 175.573 174.600 0.002 0.000 1.281 104 S CA -0.748 57.453 58.200 0.002 0.000 1.045 104 S CB 1.545 64.745 63.200 0.000 0.000 0.962 104 S HN 0.543 nan 8.310 nan 0.000 0.503 105 R N 2.072 122.574 120.500 0.003 0.000 2.070 105 R HA 0.022 4.362 4.340 0.000 0.000 0.233 105 R C 1.842 178.141 176.300 -0.001 0.000 1.137 105 R CA 1.521 57.623 56.100 0.003 0.000 0.945 105 R CB -1.547 28.756 30.300 0.006 0.000 0.845 105 R HN 0.732 nan 8.270 nan 0.000 0.430 106 L N 1.629 122.851 121.223 -0.003 0.000 2.465 106 L HA -0.039 4.301 4.340 0.000 0.000 0.224 106 L C 1.897 178.765 176.870 -0.004 0.000 1.145 106 L CA 1.120 55.956 54.840 -0.006 0.000 0.834 106 L CB -0.620 41.435 42.059 -0.008 0.000 0.944 106 L HN 0.210 nan 8.230 nan 0.000 0.451 107 N N 0.210 118.909 118.700 -0.003 0.000 2.013 107 N HA -0.183 4.557 4.740 0.000 0.000 0.195 107 N C 1.766 177.274 175.510 -0.004 0.000 1.051 107 N CA 1.955 55.004 53.050 -0.002 0.000 0.851 107 N CB -0.123 38.363 38.487 -0.001 0.000 1.044 107 N HN 0.500 nan 8.380 nan 0.000 0.422 108 L N -0.369 120.851 121.223 -0.005 0.000 2.627 108 L HA 0.149 4.489 4.340 0.000 0.000 0.233 108 L C 1.486 178.344 176.870 -0.020 0.000 1.144 108 L CA 0.160 54.995 54.840 -0.008 0.000 0.892 108 L CB 0.187 42.244 42.059 -0.004 0.000 1.039 108 L HN -0.140 nan 8.230 nan 0.000 0.442 109 V N 0.258 120.158 119.914 -0.024 0.000 2.283 109 V HA -0.170 3.950 4.120 0.000 0.000 0.239 109 V C 2.545 178.609 176.094 -0.050 0.000 1.035 109 V CA 1.702 63.975 62.300 -0.046 0.000 1.018 109 V CB -0.112 31.689 31.823 -0.036 0.000 0.658 109 V HN 0.493 nan 8.190 nan 0.000 0.459 110 Q N 0.447 120.235 119.800 -0.020 0.000 2.096 110 Q HA -0.258 4.082 4.340 0.000 0.000 0.208 110 Q C 2.251 178.248 176.000 -0.005 0.000 0.993 110 Q CA 2.147 57.949 55.803 -0.002 0.000 0.862 110 Q CB -0.369 28.377 28.738 0.013 0.000 0.915 110 Q HN 0.474 nan 8.270 nan 0.000 0.416 111 R N -0.529 119.968 120.500 -0.005 0.000 2.091 111 R HA -0.109 4.231 4.340 0.000 0.000 0.238 111 R C 2.000 178.305 176.300 0.008 0.000 1.136 111 R CA 1.393 57.495 56.100 0.002 0.000 0.959 111 R CB -0.309 29.991 30.300 -0.000 0.000 0.856 111 R HN 0.331 nan 8.270 nan 0.000 0.437 112 N N 0.043 118.735 118.700 -0.015 0.000 2.244 112 N HA -0.104 4.636 4.740 0.000 0.000 0.183 112 N C 1.720 177.210 175.510 -0.034 0.000 1.016 112 N CA 0.893 53.938 53.050 -0.009 0.000 0.866 112 N CB -0.097 38.343 38.487 -0.079 0.000 0.980 112 N HN 0.014 nan 8.380 nan 0.000 0.430 113 V N 1.641 121.489 119.914 -0.109 0.000 2.427 113 V HA -0.157 3.964 4.120 0.000 0.000 0.248 113 V C 1.790 177.894 176.094 0.018 0.000 1.051 113 V CA 1.216 63.431 62.300 -0.141 0.000 1.048 113 V CB -0.418 31.329 31.823 -0.127 0.000 0.666 113 V HN 0.318 nan 8.190 nan 0.000 0.456 114 N N 0.285 119.013 118.700 0.047 0.000 2.244 114 N HA -0.015 4.725 4.740 0.000 0.000 0.183 114 N C 1.761 177.346 175.510 0.124 0.000 1.016 114 N CA 1.300 54.398 53.050 0.080 0.000 0.866 114 N CB -0.217 38.302 38.487 0.054 0.000 0.980 114 N HN 0.443 nan 8.380 nan 0.000 0.430 115 I N -0.146 120.512 120.570 0.147 0.000 2.286 115 I HA -0.224 3.946 4.170 0.000 0.000 0.248 115 I C 1.542 177.815 176.117 0.260 0.000 1.115 115 I CA 0.947 62.359 61.300 0.187 0.000 1.392 115 I CB -0.275 37.834 38.000 0.181 0.000 1.065 115 I HN -0.060 nan 8.210 nan 0.000 0.418 116 F N 1.478 121.425 119.950 -0.004 0.000 2.259 116 F HA -0.080 4.447 4.527 0.000 0.000 0.298 116 F C 2.393 178.169 175.800 -0.040 0.000 1.088 116 F CA 1.073 59.050 58.000 -0.038 0.000 1.358 116 F CB -0.531 38.407 39.000 -0.103 0.000 1.040 116 F HN -0.098 nan 8.300 nan 0.000 0.505 117 K N -0.927 119.574 120.400 0.169 0.000 2.152 117 K HA -0.232 4.088 4.320 0.000 0.000 0.206 117 K C 2.026 178.662 176.600 0.060 0.000 1.048 117 K CA 1.733 58.073 56.287 0.090 0.000 0.933 117 K CB -0.406 32.155 32.500 0.102 0.000 0.721 117 K HN 0.268 nan 8.250 nan 0.000 0.447 118 F N 0.931 120.855 119.950 -0.043 0.000 2.220 118 F HA 0.034 4.561 4.527 0.000 0.000 0.290 118 F C 1.825 177.516 175.800 -0.181 0.000 1.080 118 F CA 0.674 58.621 58.000 -0.088 0.000 1.318 118 F CB 0.085 39.058 39.000 -0.044 0.000 1.063 118 F HN -0.154 nan 8.300 nan 0.000 0.498 119 I N 0.253 120.855 120.570 0.052 0.000 2.113 119 I HA -0.312 3.858 4.170 0.000 0.000 0.238 119 I C 2.236 178.127 176.117 -0.376 0.000 1.070 119 I CA 0.959 62.158 61.300 -0.168 0.000 1.332 119 I CB -0.564 37.336 38.000 -0.167 0.000 1.044 119 I HN 0.130 nan 8.210 nan 0.000 0.402 120 I N 1.034 121.424 120.570 -0.300 0.000 2.163 120 I HA -0.164 4.006 4.170 0.000 0.000 0.243 120 I C -0.206 175.715 176.117 -0.326 0.000 1.085 120 I CA 1.765 62.884 61.300 -0.301 0.000 1.347 120 I CB -2.854 35.011 38.000 -0.224 0.000 1.044 120 I HN 0.128 nan 8.210 nan 0.000 0.408 121 P HA -0.075 nan 4.420 nan 0.000 0.222 121 P C 1.255 178.341 177.300 -0.356 0.000 1.147 121 P CA 1.211 64.128 63.100 -0.305 0.000 0.790 121 P CB -0.091 31.450 31.700 -0.265 0.000 0.780 122 N N -1.178 117.209 118.700 -0.522 0.000 2.416 122 N HA -0.019 4.721 4.740 0.000 0.000 0.177 122 N C 1.584 176.917 175.510 -0.294 0.000 1.036 122 N CA 0.595 53.327 53.050 -0.531 0.000 0.901 122 N CB -0.273 37.532 38.487 -1.137 0.000 0.976 122 N HN 0.054 nan 8.380 nan 0.000 0.444 123 V N 1.130 120.860 119.914 -0.306 0.000 2.283 123 V HA -0.107 4.013 4.120 0.000 0.000 0.243 123 V C 2.364 178.446 176.094 -0.020 0.000 1.039 123 V CA 1.183 63.445 62.300 -0.063 0.000 1.016 123 V CB -0.482 31.296 31.823 -0.076 0.000 0.650 123 V HN 0.163 nan 8.190 nan 0.000 0.449 124 V N 0.132 119.969 119.914 -0.128 0.000 3.241 124 V HA -0.159 3.961 4.120 0.000 0.000 0.269 124 V C 2.092 178.153 176.094 -0.055 0.000 1.151 124 V CA 2.312 64.578 62.300 -0.058 0.000 1.158 124 V CB -0.746 30.936 31.823 -0.236 0.000 0.764 124 V HN 0.627 nan 8.190 nan 0.000 0.508 125 K N -1.128 119.204 120.400 -0.113 0.000 2.166 125 K HA -0.046 4.274 4.320 0.000 0.000 0.201 125 K C 1.755 178.179 176.600 -0.293 0.000 1.052 125 K CA 1.388 57.536 56.287 -0.232 0.000 0.969 125 K CB -0.205 32.095 32.500 -0.333 0.000 0.761 125 K HN 0.578 nan 8.250 nan 0.000 0.459 126 Y N 0.400 120.683 120.300 -0.028 0.000 2.509 126 Y HA 0.159 4.709 4.550 0.000 0.000 0.270 126 Y C 0.423 176.327 175.900 0.007 0.000 1.103 126 Y CA 0.043 58.143 58.100 0.000 0.000 1.278 126 Y CB 1.022 39.502 38.460 0.032 0.000 1.087 126 Y HN -0.071 nan 8.280 nan 0.000 0.542 127 S N 0.869 116.657 115.700 0.147 0.000 2.060 127 S HA 0.225 4.695 4.470 0.000 0.000 0.156 127 S C -2.347 172.297 174.600 0.074 0.000 1.690 127 S CA -1.048 57.217 58.200 0.108 0.000 1.238 127 S CB 0.656 63.936 63.200 0.134 0.000 1.150 127 S HN 0.030 nan 8.310 nan 0.000 0.437 128 P HA -0.071 nan 4.420 nan 0.000 0.225 128 P C 0.212 177.242 177.300 -0.450 0.000 1.148 128 P CA 1.185 64.161 63.100 -0.207 0.000 0.779 128 P CB -0.184 31.258 31.700 -0.431 0.000 0.780 129 H N -1.946 117.115 119.070 -0.015 0.000 2.505 129 H HA 0.178 4.734 4.556 0.000 0.000 0.286 129 H C 0.964 176.254 175.328 -0.065 0.000 1.072 129 H CA -0.687 55.294 56.048 -0.111 0.000 1.141 129 H CB -0.569 29.147 29.762 -0.077 0.000 1.550 129 H HN 0.226 nan 8.280 nan 0.000 0.547 130 C N -0.132 119.230 119.300 0.102 0.000 2.470 130 C HA 0.575 5.035 4.460 0.000 0.000 0.350 130 C C 0.195 175.284 174.990 0.164 0.000 1.341 130 C CA -1.260 57.843 59.018 0.143 0.000 2.440 130 C CB 1.043 28.885 27.740 0.169 0.000 2.295 130 C HN 0.247 nan 8.230 nan 0.000 0.645 131 K N 0.419 120.911 120.400 0.153 0.000 2.118 131 K HA 0.749 5.069 4.320 0.000 0.000 0.254 131 K C -0.887 175.823 176.600 0.184 0.000 0.961 131 K CA -0.150 56.245 56.287 0.181 0.000 0.876 131 K CB 0.954 33.528 32.500 0.122 0.000 1.077 131 K HN 0.639 nan 8.250 nan 0.000 0.440 132 L N 2.315 123.657 121.223 0.198 0.000 2.322 132 L HA 0.455 4.795 4.340 0.000 0.000 0.281 132 L C -1.019 175.906 176.870 0.092 0.000 1.014 132 L CA -0.699 54.215 54.840 0.122 0.000 0.815 132 L CB 1.145 43.261 42.059 0.094 0.000 1.247 132 L HN 0.364 nan 8.230 nan 0.000 0.421 133 L N 4.873 126.130 121.223 0.057 0.000 2.318 133 L HA 0.512 4.852 4.340 0.000 0.000 0.277 133 L C -0.805 176.084 176.870 0.033 0.000 1.008 133 L CA -0.547 54.319 54.840 0.043 0.000 0.846 133 L CB 1.714 43.790 42.059 0.029 0.000 1.220 133 L HN 0.318 nan 8.230 nan 0.000 0.423 134 V N 5.602 125.541 119.914 0.042 0.000 2.644 134 V HA 0.269 4.389 4.120 0.000 0.000 0.295 134 V C 0.728 176.847 176.094 0.043 0.000 1.053 134 V CA -0.239 62.103 62.300 0.070 0.000 0.987 134 V CB 1.891 33.787 31.823 0.122 0.000 1.006 134 V HN 0.667 nan 8.190 nan 0.000 0.472 135 V N 1.238 121.184 119.914 0.052 0.000 3.408 135 V HA 0.093 4.213 4.120 0.000 0.000 0.263 135 V C 0.910 177.005 176.094 0.002 0.000 1.503 135 V CA 0.176 62.476 62.300 0.000 0.000 1.046 135 V CB 0.918 32.735 31.823 -0.009 0.000 0.851 135 V HN 0.787 nan 8.190 nan 0.000 0.435 136 S N 2.461 118.210 115.700 0.082 0.000 2.552 136 S HA 0.129 4.599 4.470 0.000 0.000 0.289 136 S C 0.202 174.800 174.600 -0.003 0.000 1.304 136 S CA 0.206 58.459 58.200 0.088 0.000 1.063 136 S CB 0.051 63.412 63.200 0.268 0.000 0.848 136 S HN 0.432 nan 8.310 nan 0.000 0.499 137 N N 2.955 121.644 118.700 -0.018 0.000 2.524 137 N HA 0.306 5.046 4.740 0.000 0.000 0.283 137 N C -2.726 172.749 175.510 -0.059 0.000 1.142 137 N CA -1.617 51.414 53.050 -0.032 0.000 0.984 137 N CB 0.591 39.083 38.487 0.009 0.000 1.155 137 N HN 0.246 nan 8.380 nan 0.000 0.467 138 P HA 0.035 nan 4.420 nan 0.000 0.273 138 P C 1.130 178.396 177.300 -0.056 0.000 1.319 138 P CA -0.145 62.941 63.100 -0.025 0.000 0.885 138 P CB 0.588 32.276 31.700 -0.019 0.000 1.015 139 V N 3.291 123.176 119.914 -0.050 0.000 2.453 139 V HA -0.269 3.851 4.120 0.000 0.000 0.252 139 V C 1.463 177.532 176.094 -0.041 0.000 1.068 139 V CA 2.170 64.429 62.300 -0.068 0.000 1.070 139 V CB -0.476 31.284 31.823 -0.105 0.000 0.664 139 V HN 0.420 nan 8.190 nan 0.000 0.461 140 D N 0.129 120.539 120.400 0.016 0.000 2.078 140 D HA -0.153 4.487 4.640 0.000 0.000 0.193 140 D C 2.037 178.362 176.300 0.042 0.000 0.990 140 D CA 2.187 56.226 54.000 0.065 0.000 0.827 140 D CB -0.249 40.611 40.800 0.100 0.000 0.975 140 D HN 0.519 nan 8.370 nan 0.000 0.451 141 I N 0.926 121.502 120.570 0.011 0.000 2.208 141 I HA -0.241 3.929 4.170 0.000 0.000 0.245 141 I C 2.431 178.500 176.117 -0.080 0.000 1.097 141 I CA 0.817 62.115 61.300 -0.003 0.000 1.363 141 I CB -0.147 37.836 38.000 -0.029 0.000 1.051 141 I HN -0.034 nan 8.210 nan 0.000 0.413 142 L N -0.266 120.831 121.223 -0.210 0.000 2.478 142 L HA -0.096 4.244 4.340 0.000 0.000 0.223 142 L C 2.279 178.975 176.870 -0.289 0.000 1.140 142 L CA 0.854 55.435 54.840 -0.430 0.000 0.842 142 L CB -0.600 41.060 42.059 -0.665 0.000 0.953 142 L HN 0.283 nan 8.230 nan 0.000 0.452 143 T N -1.669 112.744 114.554 -0.235 0.000 2.894 143 T HA -0.156 4.194 4.350 0.000 0.000 0.258 143 T C 1.623 175.965 174.700 -0.596 0.000 1.043 143 T CA 0.579 62.461 62.100 -0.364 0.000 1.141 143 T CB -0.229 68.345 68.868 -0.491 0.000 0.873 143 T HN 0.222 nan 8.240 nan 0.000 0.449 144 Y N 2.469 122.327 120.300 -0.736 0.000 2.040 144 Y HA -0.253 4.297 4.550 0.000 0.000 0.275 144 Y C 2.317 178.229 175.900 0.019 0.000 1.171 144 Y CA 1.170 59.127 58.100 -0.239 0.000 1.123 144 Y CB -0.923 37.614 38.460 0.128 0.000 0.963 144 Y HN -0.044 nan 8.280 nan 0.000 0.493 145 V N 0.459 120.274 119.914 -0.165 0.000 2.287 145 V HA -0.389 3.731 4.120 0.000 0.000 0.248 145 V C 2.713 178.674 176.094 -0.222 0.000 1.053 145 V CA 2.031 64.051 62.300 -0.466 0.000 1.027 145 V CB -1.729 29.704 31.823 -0.651 0.000 0.646 145 V HN 0.626 nan 8.190 nan 0.000 0.447 146 A N -0.871 121.916 122.820 -0.055 0.000 1.903 146 A HA -0.341 3.979 4.320 0.000 0.000 0.219 146 A C 1.955 179.529 177.584 -0.016 0.000 1.191 146 A CA 2.547 54.612 52.037 0.047 0.000 0.638 146 A CB -1.085 17.980 19.000 0.109 0.000 0.823 146 A HN 0.758 nan 8.150 nan 0.000 0.451 147 W N 0.959 122.139 121.300 -0.199 0.000 2.354 147 W HA -0.167 4.493 4.660 0.000 0.000 0.315 147 W C 2.060 178.514 176.519 -0.108 0.000 1.206 147 W CA 2.113 59.397 57.345 -0.102 0.000 1.290 147 W CB -0.106 29.360 29.460 0.011 0.000 1.152 147 W HN 0.147 nan 8.180 nan 0.000 0.489 148 K N 0.329 120.577 120.400 -0.253 0.000 2.009 148 K HA -0.190 4.131 4.320 0.000 0.000 0.210 148 K C 2.014 178.485 176.600 -0.216 0.000 1.049 148 K CA 2.280 58.367 56.287 -0.334 0.000 0.929 148 K CB -1.349 31.102 32.500 -0.082 0.000 0.714 148 K HN 0.347 nan 8.250 nan 0.000 0.440 149 I N 1.459 121.947 120.570 -0.138 0.000 2.315 149 I HA -0.236 3.934 4.170 0.000 0.000 0.248 149 I C 2.423 178.423 176.117 -0.196 0.000 1.117 149 I CA 1.398 62.627 61.300 -0.118 0.000 1.404 149 I CB -0.283 37.664 38.000 -0.088 0.000 1.071 149 I HN 0.158 nan 8.210 nan 0.000 0.419 150 S N 0.258 115.794 115.700 -0.273 0.000 2.458 150 S HA 0.120 4.590 4.470 0.000 0.000 0.223 150 S C 1.810 176.233 174.600 -0.295 0.000 1.019 150 S CA 0.446 58.387 58.200 -0.432 0.000 0.937 150 S CB 0.017 62.750 63.200 -0.779 0.000 0.788 150 S HN 0.547 nan 8.310 nan 0.000 0.511 151 G N 0.903 109.567 108.800 -0.227 0.000 2.198 151 G HA2 -0.262 3.698 3.960 0.000 0.000 0.260 151 G HA3 -0.262 3.698 3.960 0.000 0.000 0.260 151 G C -0.061 174.929 174.900 0.151 0.000 1.025 151 G CA 0.101 45.123 45.100 -0.130 0.000 0.769 151 G HN 0.569 nan 8.290 nan 0.000 0.507 152 F N 1.035 120.967 119.950 -0.031 0.000 2.370 152 F HA 0.412 4.939 4.527 0.000 0.000 0.324 152 F C -1.010 174.948 175.800 0.264 0.000 1.116 152 F CA -2.404 55.665 58.000 0.115 0.000 1.123 152 F CB 1.320 40.421 39.000 0.168 0.000 1.238 152 F HN -0.047 nan 8.300 nan 0.000 0.536 153 P HA 0.047 nan 4.420 nan 0.000 0.275 153 P C -0.394 177.185 177.300 0.465 0.000 1.228 153 P CA -0.344 63.000 63.100 0.406 0.000 0.786 153 P CB 0.867 32.686 31.700 0.199 0.000 0.927 154 K N 2.781 123.430 120.400 0.414 0.000 2.160 154 K HA -0.230 4.090 4.320 0.000 0.000 0.206 154 K C 1.317 177.975 176.600 0.096 0.000 1.047 154 K CA 1.779 58.119 56.287 0.088 0.000 0.930 154 K CB -0.908 31.475 32.500 -0.196 0.000 0.720 154 K HN 0.419 nan 8.250 nan 0.000 0.450 155 N N 1.419 120.183 118.700 0.106 0.000 2.430 155 N HA -0.207 4.533 4.740 0.000 0.000 0.186 155 N C 1.109 176.694 175.510 0.126 0.000 1.032 155 N CA 1.072 54.176 53.050 0.091 0.000 0.893 155 N CB -0.158 38.370 38.487 0.068 0.000 0.957 155 N HN 0.352 nan 8.380 nan 0.000 0.442 156 R N 0.085 120.698 120.500 0.188 0.000 2.472 156 R HA 0.281 4.621 4.340 0.000 0.000 0.279 156 R C -0.549 175.929 176.300 0.296 0.000 0.953 156 R CA -0.053 56.172 56.100 0.208 0.000 1.088 156 R CB 1.127 31.517 30.300 0.150 0.000 1.197 156 R HN 0.028 nan 8.270 nan 0.000 0.536 157 V N 2.488 122.578 119.914 0.292 0.000 2.357 157 V HA 0.409 4.529 4.120 0.000 0.000 0.281 157 V C -0.353 175.870 176.094 0.214 0.000 1.015 157 V CA -0.588 61.872 62.300 0.266 0.000 0.827 157 V CB 1.595 33.621 31.823 0.339 0.000 1.018 157 V HN 0.073 nan 8.190 nan 0.000 0.432 158 I N 3.357 124.017 120.570 0.151 0.000 2.441 158 I HA 0.755 4.925 4.170 0.000 0.000 0.295 158 I C 0.783 176.953 176.117 0.088 0.000 0.994 158 I CA -0.377 61.005 61.300 0.137 0.000 1.144 158 I CB 2.065 40.125 38.000 0.101 0.000 1.314 158 I HN 0.630 nan 8.210 nan 0.000 0.445 159 G N 2.204 111.067 108.800 0.104 0.000 2.379 159 G HA2 0.316 4.276 3.960 0.000 0.000 0.327 159 G HA3 0.316 4.276 3.960 0.000 0.000 0.327 159 G C 0.474 175.406 174.900 0.053 0.000 1.145 159 G CA -0.292 44.841 45.100 0.056 0.000 0.905 159 G HN 0.608 nan 8.290 nan 0.000 0.466 160 S N 1.635 117.343 115.700 0.014 0.000 2.372 160 S HA -0.072 4.398 4.470 0.000 0.000 0.227 160 S C 2.294 176.906 174.600 0.020 0.000 1.044 160 S CA 2.509 60.708 58.200 -0.003 0.000 1.050 160 S CB -0.927 62.240 63.200 -0.054 0.000 0.901 160 S HN 1.998 nan 8.310 nan 0.000 0.447 161 G N -0.048 108.755 108.800 0.006 0.000 2.672 161 G HA2 -0.361 3.599 3.960 0.000 0.000 0.324 161 G HA3 -0.361 3.599 3.960 0.000 0.000 0.324 161 G C 0.727 175.719 174.900 0.154 0.000 1.286 161 G CA 0.586 45.735 45.100 0.081 0.000 1.004 161 G HN 0.791 nan 8.290 nan 0.000 0.548 162 C N 1.034 120.438 119.300 0.173 0.000 2.435 162 C HA 0.333 4.793 4.460 0.000 0.000 0.326 162 C C 2.158 177.235 174.990 0.145 0.000 1.328 162 C CA 0.205 59.336 59.018 0.188 0.000 1.741 162 C CB -1.591 26.231 27.740 0.137 0.000 1.998 162 C HN 0.691 nan 8.230 nan 0.000 0.585 163 N N 1.858 120.634 118.700 0.127 0.000 2.094 163 N HA -0.142 4.598 4.740 0.000 0.000 0.191 163 N C 1.506 177.073 175.510 0.095 0.000 1.023 163 N CA 1.394 54.510 53.050 0.110 0.000 0.857 163 N CB -0.168 38.370 38.487 0.085 0.000 1.013 163 N HN 0.460 nan 8.380 nan 0.000 0.426 164 L N 0.424 121.714 121.223 0.111 0.000 2.179 164 L HA 0.059 4.399 4.340 0.000 0.000 0.208 164 L C 1.041 177.986 176.870 0.124 0.000 1.096 164 L CA 1.568 56.475 54.840 0.111 0.000 0.779 164 L CB -0.740 41.392 42.059 0.121 0.000 0.922 164 L HN 0.086 nan 8.230 nan 0.000 0.443 165 D N -0.905 119.583 120.400 0.147 0.000 2.104 165 D HA -0.181 4.459 4.640 0.000 0.000 0.194 165 D C 2.201 178.578 176.300 0.127 0.000 0.994 165 D CA 1.659 55.730 54.000 0.118 0.000 0.830 165 D CB -0.262 40.592 40.800 0.090 0.000 0.959 165 D HN 0.249 nan 8.370 nan 0.000 0.452 166 S N 0.055 115.808 115.700 0.089 0.000 2.356 166 S HA -0.155 4.315 4.470 0.000 0.000 0.223 166 S C 2.153 176.803 174.600 0.083 0.000 1.032 166 S CA 1.084 59.320 58.200 0.060 0.000 1.005 166 S CB -0.500 62.655 63.200 -0.074 0.000 0.867 166 S HN 0.381 nan 8.310 nan 0.000 0.449 167 A N 1.667 124.518 122.820 0.052 0.000 1.940 167 A HA -0.161 4.159 4.320 0.000 0.000 0.219 167 A C 2.145 179.789 177.584 0.100 0.000 1.176 167 A CA 1.502 53.571 52.037 0.053 0.000 0.631 167 A CB -0.466 18.562 19.000 0.046 0.000 0.814 167 A HN 0.417 nan 8.150 nan 0.000 0.446 168 R N -2.114 118.467 120.500 0.135 0.000 2.066 168 R HA -0.050 4.290 4.340 0.000 0.000 0.232 168 R C 2.046 178.485 176.300 0.232 0.000 1.131 168 R CA 1.499 57.705 56.100 0.177 0.000 0.955 168 R CB -0.481 29.913 30.300 0.157 0.000 0.851 168 R HN 0.622 nan 8.270 nan 0.000 0.432 169 F N 1.742 121.733 119.950 0.069 0.000 2.069 169 F HA -0.262 4.265 4.527 0.000 0.000 0.298 169 F C 2.474 178.305 175.800 0.052 0.000 1.113 169 F CA 1.503 59.540 58.000 0.062 0.000 1.214 169 F CB 0.036 39.052 39.000 0.027 0.000 0.978 169 F HN -0.124 nan 8.300 nan 0.000 0.474 170 R N -0.792 119.670 120.500 -0.063 0.000 2.103 170 R HA -0.262 4.079 4.340 0.000 0.000 0.242 170 R C 2.163 178.380 176.300 -0.137 0.000 1.142 170 R CA 2.045 58.047 56.100 -0.163 0.000 0.960 170 R CB -1.330 28.919 30.300 -0.086 0.000 0.858 170 R HN 0.492 nan 8.270 nan 0.000 0.439 171 Y N 1.630 121.845 120.300 -0.143 0.000 2.165 171 Y HA -0.204 4.346 4.550 0.000 0.000 0.286 171 Y C 2.031 177.843 175.900 -0.147 0.000 1.155 171 Y CA 1.501 59.517 58.100 -0.140 0.000 1.164 171 Y CB -0.442 37.962 38.460 -0.094 0.000 0.978 171 Y HN -0.052 nan 8.280 nan 0.000 0.513 172 L N -0.316 120.708 121.223 -0.331 0.000 2.072 172 L HA -0.214 4.126 4.340 0.000 0.000 0.205 172 L C 2.780 179.409 176.870 -0.401 0.000 1.079 172 L CA 1.665 56.260 54.840 -0.409 0.000 0.752 172 L CB -0.532 41.440 42.059 -0.146 0.000 0.906 172 L HN 0.380 nan 8.230 nan 0.000 0.436 173 M N -0.110 119.265 119.600 -0.376 0.000 2.080 173 M HA -0.156 4.324 4.480 0.000 0.000 0.260 173 M C 2.028 178.241 176.300 -0.146 0.000 1.068 173 M CA 2.291 57.467 55.300 -0.207 0.000 1.109 173 M CB -0.478 31.939 32.600 -0.305 0.000 1.342 173 M HN 0.230 nan 8.290 nan 0.000 0.405 174 G N -0.404 108.262 108.800 -0.224 0.000 2.471 174 G HA2 -0.216 3.744 3.960 0.000 0.000 0.219 174 G HA3 -0.216 3.744 3.960 0.000 0.000 0.219 174 G C 1.326 176.094 174.900 -0.220 0.000 1.125 174 G CA 0.837 45.829 45.100 -0.180 0.000 0.775 174 G HN 0.708 nan 8.290 nan 0.000 0.548 175 E N 0.226 120.212 120.200 -0.357 0.000 2.158 175 E HA -0.005 4.345 4.350 0.000 0.000 0.191 175 E C 2.465 178.928 176.600 -0.227 0.000 0.982 175 E CA 0.123 56.309 56.400 -0.356 0.000 0.823 175 E CB -0.054 29.319 29.700 -0.545 0.000 0.766 175 E HN 0.347 nan 8.360 nan 0.000 0.468 176 R N -0.397 119.973 120.500 -0.215 0.000 2.153 176 R HA -0.000 4.340 4.340 0.000 0.000 0.218 176 R C 1.593 177.865 176.300 -0.047 0.000 1.072 176 R CA 0.403 56.401 56.100 -0.170 0.000 0.990 176 R CB 0.196 30.333 30.300 -0.273 0.000 0.889 176 R HN 0.165 nan 8.270 nan 0.000 0.452 177 L N -1.095 120.120 121.223 -0.013 0.000 2.590 177 L HA 0.284 4.624 4.340 0.000 0.000 0.227 177 L C 1.027 177.897 176.870 -0.001 0.000 1.099 177 L CA 0.897 55.758 54.840 0.036 0.000 0.872 177 L CB 0.164 42.265 42.059 0.071 0.000 1.088 177 L HN 0.368 nan 8.230 nan 0.000 0.479 178 G N 0.057 108.836 108.800 -0.035 0.000 2.198 178 G HA2 -0.206 3.754 3.960 0.000 0.000 0.260 178 G HA3 -0.206 3.754 3.960 0.000 0.000 0.260 178 G C 0.029 174.924 174.900 -0.008 0.000 1.025 178 G CA 0.441 45.525 45.100 -0.027 0.000 0.769 178 G HN 0.164 nan 8.290 nan 0.000 0.507 179 V N 0.052 119.959 119.914 -0.012 0.000 2.962 179 V HA 0.487 4.607 4.120 0.000 0.000 0.313 179 V C 0.561 176.666 176.094 0.020 0.000 1.099 179 V CA -1.442 60.870 62.300 0.019 0.000 0.971 179 V CB 1.970 33.805 31.823 0.020 0.000 1.028 179 V HN 0.441 nan 8.190 nan 0.000 0.430 180 H N 1.914 120.966 119.070 -0.029 0.000 2.897 180 H HA 0.143 4.699 4.556 0.000 0.000 0.347 180 H C 1.269 176.565 175.328 -0.054 0.000 1.068 180 H CA 0.658 56.691 56.048 -0.025 0.000 1.426 180 H CB 1.847 31.601 29.762 -0.013 0.000 1.410 180 H HN 0.863 nan 8.280 nan 0.000 0.597 181 A N 5.526 128.237 122.820 -0.183 0.000 1.927 181 A HA -0.219 4.101 4.320 0.000 0.000 0.220 181 A C 2.388 179.972 177.584 0.000 0.000 1.185 181 A CA 1.331 53.312 52.037 -0.094 0.000 0.639 181 A CB -0.453 18.483 19.000 -0.105 0.000 0.820 181 A HN 0.636 nan 8.150 nan 0.000 0.451 182 L N -0.161 121.224 121.223 0.269 0.000 2.197 182 L HA -0.146 4.194 4.340 0.000 0.000 0.215 182 L C 2.157 178.989 176.870 -0.063 0.000 1.095 182 L CA 2.204 57.116 54.840 0.120 0.000 0.764 182 L CB -0.942 41.187 42.059 0.115 0.000 0.897 182 L HN 0.382 nan 8.230 nan 0.000 0.436 183 S N -2.784 112.872 115.700 -0.074 0.000 2.539 183 S HA 0.124 4.594 4.470 0.000 0.000 0.221 183 S C 0.578 175.009 174.600 -0.282 0.000 0.987 183 S CA -0.440 57.691 58.200 -0.114 0.000 0.929 183 S CB 0.273 63.484 63.200 0.019 0.000 0.832 183 S HN 0.295 nan 8.310 nan 0.000 0.492 184 C N 3.282 122.363 119.300 -0.365 0.000 2.355 184 C HA 0.582 5.042 4.460 0.000 0.000 0.332 184 C C -0.090 174.619 174.990 -0.469 0.000 1.255 184 C CA -0.913 57.926 59.018 -0.298 0.000 1.792 184 C CB -0.042 27.601 27.740 -0.162 0.000 2.300 184 C HN 0.480 nan 8.230 nan 0.000 0.515 185 H N 1.060 120.147 119.070 0.029 0.000 2.589 185 H HA 0.686 5.242 4.556 0.000 0.000 0.351 185 H C 0.053 175.438 175.328 0.095 0.000 1.074 185 H CA -0.034 56.038 56.048 0.040 0.000 1.203 185 H CB 2.128 31.959 29.762 0.116 0.000 1.558 185 H HN 0.969 nan 8.280 nan 0.000 0.522 186 G N 1.700 110.566 108.800 0.110 0.000 2.702 186 G HA2 0.360 4.321 3.960 0.000 0.000 0.296 186 G HA3 0.360 4.321 3.960 0.000 0.000 0.296 186 G C -2.228 172.595 174.900 -0.130 0.000 1.463 186 G CA -0.820 44.442 45.100 0.269 0.000 0.890 186 G HN 0.372 nan 8.290 nan 0.000 0.534 187 W N 0.688 122.003 121.300 0.025 0.000 2.819 187 W HA 0.723 5.383 4.660 0.000 0.000 0.337 187 W C -0.324 176.048 176.519 -0.244 0.000 1.077 187 W CA -0.875 56.437 57.345 -0.055 0.000 1.226 187 W CB 2.029 31.463 29.460 -0.043 0.000 1.419 187 W HN 0.201 nan 8.180 nan 0.000 0.502 188 I N 4.660 125.224 120.570 -0.010 0.000 2.382 188 I HA 0.305 4.475 4.170 0.000 0.000 0.286 188 I C -0.663 175.446 176.117 -0.014 0.000 1.002 188 I CA -0.843 60.375 61.300 -0.137 0.000 1.135 188 I CB 0.847 38.769 38.000 -0.131 0.000 1.288 188 I HN 0.157 nan 8.210 nan 0.000 0.448 189 L N 4.345 125.525 121.223 -0.072 0.000 2.304 189 L HA 0.941 5.281 4.340 0.000 0.000 0.268 189 L C 0.841 177.677 176.870 -0.057 0.000 1.010 189 L CA 0.175 54.987 54.840 -0.046 0.000 0.813 189 L CB 1.324 43.337 42.059 -0.077 0.000 1.315 189 L HN 0.862 nan 8.230 nan 0.000 0.445 190 G N 0.574 109.343 108.800 -0.052 0.000 2.662 190 G HA2 -0.186 3.774 3.960 0.000 0.000 0.236 190 G HA3 -0.186 3.774 3.960 0.000 0.000 0.236 190 G C -0.257 174.660 174.900 0.028 0.000 1.212 190 G CA -0.135 44.952 45.100 -0.022 0.000 0.968 190 G HN 0.620 nan 8.290 nan 0.000 0.576 191 E N 0.587 120.817 120.200 0.051 0.000 2.175 191 E HA 0.499 4.849 4.350 0.000 0.000 0.278 191 E C -0.144 176.515 176.600 0.098 0.000 0.969 191 E CA -0.612 55.839 56.400 0.085 0.000 0.796 191 E CB 0.715 30.462 29.700 0.079 0.000 1.104 191 E HN 0.645 nan 8.360 nan 0.000 0.395 192 H N 3.387 122.484 119.070 0.046 0.000 2.929 192 H HA 0.326 4.882 4.556 0.000 0.000 0.317 192 H C 0.585 175.939 175.328 0.043 0.000 1.031 192 H CA 1.769 57.844 56.048 0.045 0.000 1.466 192 H CB 0.381 30.169 29.762 0.044 0.000 1.482 192 H HN 0.738 nan 8.280 nan 0.000 0.561 193 G N 4.181 112.644 108.800 -0.562 0.000 2.594 193 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 193 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 193 G C 0.431 175.244 174.900 -0.145 0.000 1.163 193 G CA 0.109 45.002 45.100 -0.345 0.000 1.074 193 G HN 0.608 nan 8.290 nan 0.000 0.589 194 D N 0.769 121.132 120.400 -0.062 0.000 2.347 194 D HA 0.162 4.802 4.640 0.000 0.000 0.213 194 D C 1.744 178.063 176.300 0.032 0.000 0.985 194 D CA 1.334 55.316 54.000 -0.030 0.000 0.879 194 D CB 0.248 41.039 40.800 -0.014 0.000 0.919 194 D HN 0.203 nan 8.370 nan 0.000 0.526 195 S N 0.196 115.928 115.700 0.053 0.000 2.602 195 S HA 0.047 4.518 4.470 0.000 0.000 0.240 195 S C 0.539 175.198 174.600 0.100 0.000 0.992 195 S CA -0.461 57.808 58.200 0.116 0.000 0.971 195 S CB 0.522 63.792 63.200 0.117 0.000 0.855 195 S HN 0.196 nan 8.310 nan 0.000 0.481 196 S N 1.309 117.057 115.700 0.080 0.000 2.568 196 S HA 0.347 4.817 4.470 0.000 0.000 0.282 196 S C 0.040 174.599 174.600 -0.068 0.000 1.338 196 S CA -0.531 57.696 58.200 0.044 0.000 1.045 196 S CB 0.655 63.903 63.200 0.080 0.000 0.873 196 S HN 0.077 nan 8.310 nan 0.000 0.516 197 V N 4.026 123.809 119.914 -0.218 0.000 2.328 197 V HA 0.391 4.511 4.120 0.000 0.000 0.278 197 V C -2.156 173.610 176.094 -0.548 0.000 1.021 197 V CA -1.939 60.105 62.300 -0.426 0.000 0.838 197 V CB 0.954 32.571 31.823 -0.344 0.000 0.999 197 V HN 0.814 nan 8.190 nan 0.000 0.447 198 P HA 0.162 nan 4.420 nan 0.000 0.277 198 P C -0.260 176.330 177.300 -1.182 0.000 1.354 198 P CA -0.079 62.295 63.100 -1.209 0.000 0.891 198 P CB 1.078 31.778 31.700 -1.668 0.000 1.058 199 V N 5.397 124.895 119.914 -0.694 0.000 2.341 199 V HA 0.001 4.121 4.120 0.000 0.000 0.248 199 V C 1.250 177.152 176.094 -0.320 0.000 1.107 199 V CA 0.038 62.102 62.300 -0.394 0.000 1.069 199 V CB -0.984 30.756 31.823 -0.139 0.000 1.177 199 V HN 0.569 nan 8.190 nan 0.000 0.492 200 W N 2.350 123.637 121.300 -0.022 0.000 2.338 200 W HA -0.233 4.427 4.660 0.000 0.000 0.304 200 W C 2.713 179.248 176.519 0.027 0.000 1.212 200 W CA 1.356 58.709 57.345 0.014 0.000 1.264 200 W CB -0.501 28.956 29.460 -0.005 0.000 1.142 200 W HN 0.696 nan 8.180 nan 0.000 0.512 201 S N -0.174 115.659 115.700 0.221 0.000 2.420 201 S HA -0.116 4.355 4.470 0.000 0.000 0.237 201 S C 1.799 176.462 174.600 0.105 0.000 1.023 201 S CA 1.401 59.679 58.200 0.131 0.000 0.991 201 S CB -0.975 62.275 63.200 0.083 0.000 0.792 201 S HN 0.252 nan 8.310 nan 0.000 0.488 202 G N 0.215 109.084 108.800 0.115 0.000 3.233 202 G HA2 0.429 4.390 3.960 0.000 0.000 0.234 202 G HA3 0.429 4.390 3.960 0.000 0.000 0.234 202 G C 0.176 175.202 174.900 0.210 0.000 1.137 202 G CA -0.627 44.557 45.100 0.139 0.000 0.763 202 G HN 0.449 nan 8.290 nan 0.000 0.549 203 M N 2.666 122.391 119.600 0.207 0.000 2.217 203 M HA 0.246 4.726 4.480 0.000 0.000 0.352 203 M C -0.033 176.354 176.300 0.145 0.000 1.376 203 M CA 0.137 55.569 55.300 0.221 0.000 1.107 203 M CB 0.568 33.314 32.600 0.243 0.000 1.723 203 M HN 0.424 nan 8.290 nan 0.000 0.461 204 N N 1.543 120.340 118.700 0.162 0.000 3.265 204 N HA 0.375 5.115 4.740 0.000 0.000 0.235 204 N C -2.182 173.437 175.510 0.182 0.000 1.343 204 N CA -0.772 52.355 53.050 0.129 0.000 0.904 204 N CB 1.400 39.957 38.487 0.117 0.000 1.492 204 N HN 0.387 nan 8.380 nan 0.000 0.504 205 V N 0.698 120.692 119.914 0.134 0.000 2.407 205 V HA 0.682 4.802 4.120 0.000 0.000 0.291 205 V C 0.775 176.947 176.094 0.130 0.000 1.018 205 V CA 0.117 62.513 62.300 0.159 0.000 0.842 205 V CB 0.448 32.322 31.823 0.086 0.000 0.996 205 V HN 1.258 nan 8.190 nan 0.000 0.426 206 A N 4.129 127.048 122.820 0.164 0.000 2.869 206 A HA 0.050 4.370 4.320 0.000 0.000 0.280 206 A C 1.722 179.333 177.584 0.046 0.000 1.458 206 A CA 1.270 53.361 52.037 0.090 0.000 0.776 206 A CB -1.588 17.453 19.000 0.070 0.000 1.028 206 A HN 2.643 nan 8.150 nan 0.000 0.547 207 G N -3.076 105.744 108.800 0.033 0.000 2.184 207 G HA2 0.034 3.994 3.960 0.000 0.000 0.264 207 G HA3 0.034 3.994 3.960 0.000 0.000 0.264 207 G C 1.130 176.045 174.900 0.026 0.000 0.975 207 G CA 1.015 46.123 45.100 0.013 0.000 0.642 207 G HN 2.423 nan 8.290 nan 0.000 0.536 208 V N 1.801 121.738 119.914 0.037 0.000 2.353 208 V HA 0.710 4.831 4.120 0.000 0.000 0.264 208 V C 0.825 176.939 176.094 0.034 0.000 1.049 208 V CA 0.277 62.595 62.300 0.030 0.000 0.896 208 V CB 0.913 32.751 31.823 0.025 0.000 1.025 208 V HN 1.388 nan 8.190 nan 0.000 0.475 209 S N 6.820 122.539 115.700 0.031 0.000 2.537 209 S HA 0.148 4.618 4.470 0.000 0.000 0.286 209 S C 0.876 175.487 174.600 0.019 0.000 1.299 209 S CA -0.442 57.780 58.200 0.036 0.000 1.067 209 S CB 1.084 64.304 63.200 0.034 0.000 0.864 209 S HN 0.747 nan 8.310 nan 0.000 0.494 210 L N 4.449 125.676 121.223 0.006 0.000 2.156 210 L HA 0.150 4.490 4.340 0.000 0.000 0.208 210 L C 2.501 179.358 176.870 -0.022 0.000 1.095 210 L CA 1.648 56.460 54.840 -0.046 0.000 0.770 210 L CB -1.075 40.893 42.059 -0.152 0.000 0.914 210 L HN 0.792 nan 8.230 nan 0.000 0.439 211 K N -1.201 119.202 120.400 0.005 0.000 2.228 211 K HA -0.071 4.249 4.320 0.000 0.000 0.202 211 K C 1.844 178.440 176.600 -0.007 0.000 1.051 211 K CA 1.056 57.340 56.287 -0.004 0.000 0.960 211 K CB 0.234 32.754 32.500 0.034 0.000 0.743 211 K HN 0.281 nan 8.250 nan 0.000 0.458 212 T N 2.076 116.635 114.554 0.008 0.000 2.639 212 T HA -0.147 4.203 4.350 0.000 0.000 0.261 212 T C 1.697 176.407 174.700 0.016 0.000 1.053 212 T CA 0.874 62.979 62.100 0.008 0.000 1.158 212 T CB -0.282 68.592 68.868 0.011 0.000 0.863 212 T HN 0.039 nan 8.240 nan 0.000 0.413 213 L N 0.850 122.086 121.223 0.023 0.000 2.026 213 L HA -0.172 4.168 4.340 0.000 0.000 0.231 213 L C 1.089 178.011 176.870 0.087 0.000 1.095 213 L CA 1.920 56.782 54.840 0.038 0.000 0.810 213 L CB -0.693 41.378 42.059 0.021 0.000 0.909 213 L HN 0.473 nan 8.230 nan 0.000 0.444 214 H N -0.183 118.850 119.070 -0.063 0.000 2.675 214 H HA 0.288 4.844 4.556 0.000 0.000 0.258 214 H C -2.014 173.268 175.328 -0.077 0.000 1.271 214 H CA -2.375 53.630 56.048 -0.071 0.000 1.462 214 H CB 0.908 30.607 29.762 -0.107 0.000 1.467 214 H HN 0.038 nan 8.280 nan 0.000 0.501 215 P HA -0.092 nan 4.420 nan 0.000 0.233 215 P C 0.747 177.883 177.300 -0.272 0.000 1.167 215 P CA 0.558 63.549 63.100 -0.181 0.000 0.770 215 P CB 0.500 32.138 31.700 -0.104 0.000 0.837 216 E N 0.009 119.936 120.200 -0.455 0.000 2.418 216 E HA -0.066 4.284 4.350 0.000 0.000 0.197 216 E C 0.983 177.339 176.600 -0.408 0.000 1.026 216 E CA -0.195 55.959 56.400 -0.410 0.000 0.862 216 E CB -1.004 28.464 29.700 -0.387 0.000 0.799 216 E HN 0.231 nan 8.360 nan 0.000 0.518 217 L N 1.696 122.643 121.223 -0.460 0.000 2.529 217 L HA 0.138 4.478 4.340 0.000 0.000 0.287 217 L C 1.183 177.721 176.870 -0.553 0.000 1.241 217 L CA 1.856 56.499 54.840 -0.328 0.000 0.857 217 L CB 0.204 42.123 42.059 -0.234 0.000 1.113 217 L HN 0.371 nan 8.230 nan 0.000 0.504 218 G N 1.919 110.269 108.800 -0.750 0.000 2.203 218 G HA2 -0.280 3.680 3.960 0.000 0.000 0.263 218 G HA3 -0.280 3.680 3.960 0.000 0.000 0.263 218 G C 0.387 174.876 174.900 -0.685 0.000 1.012 218 G CA 0.599 44.864 45.100 -1.392 0.000 0.749 218 G HN 0.928 nan 8.290 nan 0.000 0.512 219 T N -1.226 113.120 114.554 -0.347 0.000 2.819 219 T HA 0.535 4.886 4.350 0.000 0.000 0.271 219 T C 0.929 175.580 174.700 -0.081 0.000 0.986 219 T CA 0.106 62.097 62.100 -0.180 0.000 0.989 219 T CB 1.062 69.841 68.868 -0.148 0.000 1.396 219 T HN -0.069 nan 8.240 nan 0.000 0.597 220 D N 0.637 121.011 120.400 -0.043 0.000 2.240 220 D HA 0.195 4.835 4.640 0.000 0.000 0.206 220 D C 1.578 177.869 176.300 -0.015 0.000 0.963 220 D CA 0.313 54.305 54.000 -0.013 0.000 0.863 220 D CB -0.143 40.656 40.800 -0.002 0.000 0.973 220 D HN 0.505 nan 8.370 nan 0.000 0.501 221 A N 0.554 123.353 122.820 -0.034 0.000 2.236 221 A HA 0.049 4.369 4.320 0.000 0.000 0.214 221 A C 0.144 177.708 177.584 -0.034 0.000 1.287 221 A CA 0.150 52.168 52.037 -0.032 0.000 0.909 221 A CB -0.420 18.553 19.000 -0.044 0.000 0.839 221 A HN 0.006 nan 8.150 nan 0.000 0.486 222 D N -0.520 119.872 120.400 -0.014 0.000 2.454 222 D HA 0.204 4.844 4.640 0.000 0.000 0.247 222 D C 0.805 177.166 176.300 0.101 0.000 1.129 222 D CA -0.481 53.539 54.000 0.033 0.000 0.877 222 D CB 0.793 41.600 40.800 0.012 0.000 1.082 222 D HN 0.118 nan 8.370 nan 0.000 0.537 223 K N 2.367 122.838 120.400 0.118 0.000 2.152 223 K HA -0.137 4.183 4.320 0.000 0.000 0.206 223 K C 1.076 177.744 176.600 0.113 0.000 1.048 223 K CA 1.092 57.438 56.287 0.098 0.000 0.933 223 K CB 0.314 32.864 32.500 0.083 0.000 0.721 223 K HN 0.443 nan 8.250 nan 0.000 0.447 224 E N 0.567 120.889 120.200 0.204 0.000 2.265 224 E HA -0.194 4.156 4.350 0.000 0.000 0.196 224 E C 0.005 176.667 176.600 0.103 0.000 0.996 224 E CA 0.673 57.190 56.400 0.196 0.000 0.832 224 E CB -0.087 29.900 29.700 0.479 0.000 0.756 224 E HN 0.374 nan 8.360 nan 0.000 0.491 225 Q N -1.354 118.539 119.800 0.154 0.000 2.463 225 Q HA -0.199 4.141 4.340 0.000 0.000 0.299 225 Q C -0.133 175.926 176.000 0.099 0.000 1.353 225 Q CA 0.322 56.179 55.803 0.090 0.000 0.828 225 Q CB -2.118 26.636 28.738 0.026 0.000 1.157 225 Q HN 0.426 nan 8.270 nan 0.000 0.436 226 W N 0.483 121.807 121.300 0.039 0.000 2.632 226 W HA -0.116 4.544 4.660 0.000 0.000 0.248 226 W C 2.141 178.795 176.519 0.225 0.000 1.259 226 W CA 1.321 58.738 57.345 0.120 0.000 1.288 226 W CB 0.040 29.573 29.460 0.122 0.000 1.136 226 W HN 0.310 nan 8.180 nan 0.000 0.640 227 K N 0.086 120.647 120.400 0.269 0.000 2.155 227 K HA -0.189 4.131 4.320 0.000 0.000 0.203 227 K C 1.883 178.683 176.600 0.334 0.000 1.052 227 K CA 1.045 57.522 56.287 0.315 0.000 0.948 227 K CB 0.064 32.650 32.500 0.143 0.000 0.728 227 K HN 0.025 nan 8.250 nan 0.000 0.448 228 Q N 0.482 120.400 119.800 0.197 0.000 2.124 228 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 228 Q C 2.202 178.300 176.000 0.162 0.000 0.977 228 Q CA 1.116 56.996 55.803 0.129 0.000 0.850 228 Q CB -0.606 28.160 28.738 0.046 0.000 0.901 228 Q HN 0.176 nan 8.270 nan 0.000 0.429 229 V N 1.096 121.143 119.914 0.220 0.000 2.380 229 V HA -0.290 3.831 4.120 0.000 0.000 0.251 229 V C 2.408 178.728 176.094 0.377 0.000 1.063 229 V CA 2.165 64.618 62.300 0.254 0.000 1.055 229 V CB -0.860 31.129 31.823 0.277 0.000 0.657 229 V HN 0.517 nan 8.190 nan 0.000 0.455 230 H N 0.634 119.923 119.070 0.366 0.000 2.363 230 H HA -0.142 4.414 4.556 0.000 0.000 0.301 230 H C 2.409 177.819 175.328 0.137 0.000 1.074 230 H CA 1.794 57.971 56.048 0.215 0.000 1.354 230 H CB 0.180 30.046 29.762 0.173 0.000 1.397 230 H HN 0.395 nan 8.280 nan 0.000 0.516 231 K N 0.681 121.080 120.400 -0.002 0.000 2.280 231 K HA -0.166 4.154 4.320 0.000 0.000 0.202 231 K C 2.190 178.753 176.600 -0.061 0.000 1.047 231 K CA 1.266 57.499 56.287 -0.090 0.000 0.942 231 K CB 0.063 32.571 32.500 0.012 0.000 0.739 231 K HN 0.375 nan 8.250 nan 0.000 0.457 232 Q N -0.131 119.678 119.800 0.014 0.000 2.331 232 Q HA -0.023 4.317 4.340 0.000 0.000 0.203 232 Q C 1.551 177.574 176.000 0.039 0.000 0.944 232 Q CA 0.471 56.295 55.803 0.035 0.000 0.892 232 Q CB 0.504 29.278 28.738 0.060 0.000 0.983 232 Q HN 0.146 nan 8.270 nan 0.000 0.482 233 V N -0.469 119.465 119.914 0.034 0.000 2.788 233 V HA -0.123 3.998 4.120 0.000 0.000 0.251 233 V C 1.997 178.054 176.094 -0.062 0.000 1.068 233 V CA 0.830 63.153 62.300 0.039 0.000 1.090 233 V CB 0.192 32.084 31.823 0.116 0.000 0.710 233 V HN 0.186 nan 8.190 nan 0.000 0.467 234 V N 0.224 120.030 119.914 -0.180 0.000 2.323 234 V HA -0.176 3.944 4.120 0.000 0.000 0.244 234 V C 2.242 178.282 176.094 -0.089 0.000 1.041 234 V CA 2.049 64.231 62.300 -0.196 0.000 1.025 234 V CB -0.494 31.155 31.823 -0.290 0.000 0.656 234 V HN 0.520 nan 8.190 nan 0.000 0.451 235 D N -0.127 120.241 120.400 -0.053 0.000 2.183 235 D HA -0.093 4.547 4.640 0.000 0.000 0.203 235 D C 2.370 178.726 176.300 0.095 0.000 0.969 235 D CA 1.213 55.228 54.000 0.025 0.000 0.842 235 D CB -0.257 40.550 40.800 0.011 0.000 0.957 235 D HN 0.310 nan 8.370 nan 0.000 0.484 236 S N 0.906 116.641 115.700 0.059 0.000 2.426 236 S HA -0.343 4.127 4.470 0.000 0.000 0.253 236 S C 2.072 176.713 174.600 0.068 0.000 1.104 236 S CA 1.899 60.137 58.200 0.064 0.000 1.158 236 S CB -0.424 62.810 63.200 0.057 0.000 1.043 236 S HN 0.466 nan 8.310 nan 0.000 0.443 237 A N 0.277 123.141 122.820 0.072 0.000 1.858 237 A HA -0.129 4.191 4.320 0.000 0.000 0.216 237 A C 1.977 179.612 177.584 0.084 0.000 1.190 237 A CA 1.883 53.966 52.037 0.077 0.000 0.617 237 A CB -1.110 17.944 19.000 0.090 0.000 0.827 237 A HN 0.657 nan 8.150 nan 0.000 0.443 238 Y N 0.523 120.822 120.300 -0.001 0.000 2.274 238 Y HA -0.171 4.379 4.550 0.000 0.000 0.290 238 Y C 2.176 178.074 175.900 -0.004 0.000 1.145 238 Y CA 2.179 60.279 58.100 -0.000 0.000 1.203 238 Y CB -0.124 38.333 38.460 -0.005 0.000 0.984 238 Y HN 0.374 nan 8.280 nan 0.000 0.533 239 E N -0.098 120.139 120.200 0.063 0.000 2.051 239 E HA -0.084 4.266 4.350 0.000 0.000 0.189 239 E C 2.154 178.694 176.600 -0.101 0.000 0.979 239 E CA 1.569 57.967 56.400 -0.002 0.000 0.803 239 E CB -0.480 29.282 29.700 0.105 0.000 0.761 239 E HN 0.332 nan 8.360 nan 0.000 0.451 240 V N 0.949 120.819 119.914 -0.073 0.000 2.407 240 V HA -0.160 3.960 4.120 0.000 0.000 0.245 240 V C 2.445 178.451 176.094 -0.146 0.000 1.041 240 V CA 1.298 63.540 62.300 -0.097 0.000 1.040 240 V CB -0.419 31.361 31.823 -0.072 0.000 0.671 240 V HN 0.276 nan 8.190 nan 0.000 0.455 241 I N 0.522 121.010 120.570 -0.137 0.000 2.145 241 I HA -0.349 3.822 4.170 0.000 0.000 0.244 241 I C 2.481 178.490 176.117 -0.179 0.000 1.075 241 I CA 2.235 63.453 61.300 -0.136 0.000 1.332 241 I CB -0.389 37.544 38.000 -0.112 0.000 1.033 241 I HN 0.326 nan 8.210 nan 0.000 0.410 242 K N 0.887 121.121 120.400 -0.276 0.000 2.525 242 K HA -0.042 4.278 4.320 0.000 0.000 0.192 242 K C 1.697 178.201 176.600 -0.160 0.000 1.029 242 K CA 0.583 56.708 56.287 -0.270 0.000 1.029 242 K CB 0.259 32.495 32.500 -0.441 0.000 0.814 242 K HN 0.338 nan 8.250 nan 0.000 0.503 243 L N 0.043 121.184 121.223 -0.137 0.000 2.445 243 L HA 0.081 4.421 4.340 0.000 0.000 0.207 243 L C 1.824 178.634 176.870 -0.100 0.000 1.053 243 L CA 0.521 55.303 54.840 -0.097 0.000 0.841 243 L CB 0.194 42.204 42.059 -0.080 0.000 1.074 243 L HN 0.118 nan 8.230 nan 0.000 0.479 244 K N -1.179 119.131 120.400 -0.150 0.000 2.438 244 K HA 0.385 4.705 4.320 0.000 0.000 0.206 244 K C 1.003 177.468 176.600 -0.226 0.000 1.081 244 K CA 0.584 56.754 56.287 -0.195 0.000 1.053 244 K CB 1.322 33.652 32.500 -0.283 0.000 0.908 244 K HN 0.063 nan 8.250 nan 0.000 0.556 245 G N 0.829 109.544 108.800 -0.141 0.000 2.176 245 G HA2 -0.276 3.684 3.960 0.000 0.000 0.232 245 G HA3 -0.276 3.684 3.960 0.000 0.000 0.232 245 G C -0.209 174.806 174.900 0.191 0.000 0.986 245 G CA 0.491 45.615 45.100 0.041 0.000 0.643 245 G HN 0.607 nan 8.290 nan 0.000 0.522 246 Y N -3.244 117.015 120.300 -0.069 0.000 3.074 246 Y HA 0.566 5.116 4.550 0.000 0.000 0.399 246 Y C -0.449 175.403 175.900 -0.080 0.000 1.285 246 Y CA -0.467 57.589 58.100 -0.074 0.000 1.129 246 Y CB 0.149 38.557 38.460 -0.087 0.000 2.167 246 Y HN 1.013 nan 8.280 nan 0.000 0.412 247 T N -1.800 112.782 114.554 0.046 0.000 2.912 247 T HA 0.677 5.027 4.350 0.000 0.000 0.299 247 T C -0.412 174.280 174.700 -0.015 0.000 1.052 247 T CA 0.093 62.150 62.100 -0.071 0.000 0.996 247 T CB 1.998 70.850 68.868 -0.027 0.000 1.070 247 T HN 1.332 nan 8.240 nan 0.000 0.465 248 T N -1.290 113.160 114.554 -0.173 0.000 3.408 248 T HA 0.172 4.522 4.350 0.000 0.000 0.273 248 T C 1.157 175.708 174.700 -0.249 0.000 0.983 248 T CA -0.384 61.526 62.100 -0.317 0.000 1.087 248 T CB -0.482 67.945 68.868 -0.735 0.000 1.170 248 T HN 0.668 nan 8.240 nan 0.000 0.456 249 W N 2.300 123.611 121.300 0.019 0.000 2.409 249 W HA 0.437 5.097 4.660 0.000 0.000 0.299 249 W C 2.997 179.513 176.519 -0.006 0.000 1.203 249 W CA 0.404 57.750 57.345 0.003 0.000 1.298 249 W CB -0.259 29.190 29.460 -0.018 0.000 1.127 249 W HN 0.393 nan 8.180 nan 0.000 0.528 250 A N 0.469 123.401 122.820 0.185 0.000 1.873 250 A HA -0.189 4.131 4.320 0.000 0.000 0.215 250 A C 1.878 179.506 177.584 0.073 0.000 1.186 250 A CA 1.682 53.778 52.037 0.098 0.000 0.616 250 A CB -0.982 18.049 19.000 0.052 0.000 0.823 250 A HN 0.244 nan 8.150 nan 0.000 0.442 251 I N 0.444 121.045 120.570 0.051 0.000 2.163 251 I HA -0.168 4.002 4.170 0.000 0.000 0.243 251 I C 2.313 178.452 176.117 0.036 0.000 1.085 251 I CA 1.961 63.280 61.300 0.032 0.000 1.347 251 I CB -0.907 37.097 38.000 0.007 0.000 1.044 251 I HN 0.215 nan 8.210 nan 0.000 0.408 252 G N 0.380 109.207 108.800 0.045 0.000 2.442 252 G HA2 -0.247 3.713 3.960 0.000 0.000 0.219 252 G HA3 -0.247 3.713 3.960 0.000 0.000 0.219 252 G C 1.747 176.693 174.900 0.076 0.000 1.141 252 G CA 1.185 46.320 45.100 0.059 0.000 0.763 252 G HN 0.480 nan 8.290 nan 0.000 0.554 253 L N 1.116 122.396 121.223 0.096 0.000 2.156 253 L HA -0.029 4.311 4.340 0.000 0.000 0.208 253 L C 3.181 180.089 176.870 0.064 0.000 1.095 253 L CA 1.398 56.289 54.840 0.085 0.000 0.770 253 L CB -0.108 42.003 42.059 0.087 0.000 0.914 253 L HN 0.447 nan 8.230 nan 0.000 0.439 254 S N -1.810 113.924 115.700 0.057 0.000 2.478 254 S HA -0.036 4.434 4.470 0.000 0.000 0.222 254 S C 1.776 176.393 174.600 0.028 0.000 1.008 254 S CA 0.357 58.587 58.200 0.050 0.000 0.928 254 S CB -0.093 63.138 63.200 0.053 0.000 0.781 254 S HN 0.121 nan 8.310 nan 0.000 0.518 255 V N 2.236 122.165 119.914 0.024 0.000 2.379 255 V HA 0.003 4.124 4.120 0.000 0.000 0.245 255 V C 3.136 179.236 176.094 0.009 0.000 1.044 255 V CA 1.568 63.872 62.300 0.007 0.000 1.036 255 V CB -1.279 30.549 31.823 0.009 0.000 0.664 255 V HN 0.652 nan 8.190 nan 0.000 0.453 256 A N -0.049 122.788 122.820 0.029 0.000 1.972 256 A HA -0.291 4.029 4.320 0.000 0.000 0.219 256 A C 1.993 179.597 177.584 0.033 0.000 1.169 256 A CA 2.112 54.170 52.037 0.035 0.000 0.635 256 A CB -0.651 18.378 19.000 0.050 0.000 0.810 256 A HN 0.591 nan 8.150 nan 0.000 0.446 257 D N -0.065 120.358 120.400 0.038 0.000 2.104 257 D HA -0.152 4.488 4.640 0.000 0.000 0.194 257 D C 1.877 178.172 176.300 -0.009 0.000 0.994 257 D CA 1.419 55.451 54.000 0.054 0.000 0.830 257 D CB -0.185 40.666 40.800 0.084 0.000 0.959 257 D HN 0.420 nan 8.370 nan 0.000 0.452 258 L N 0.130 121.291 121.223 -0.102 0.000 1.989 258 L HA -0.187 4.153 4.340 0.000 0.000 0.211 258 L C 2.675 179.493 176.870 -0.085 0.000 1.071 258 L CA 1.293 56.002 54.840 -0.217 0.000 0.749 258 L CB -0.800 41.161 42.059 -0.164 0.000 0.890 258 L HN 0.085 nan 8.230 nan 0.000 0.431 259 A N -0.128 122.675 122.820 -0.028 0.000 1.927 259 A HA -0.324 3.996 4.320 0.000 0.000 0.220 259 A C 2.258 179.856 177.584 0.024 0.000 1.185 259 A CA 2.325 54.366 52.037 0.007 0.000 0.639 259 A CB -0.687 18.324 19.000 0.017 0.000 0.820 259 A HN 0.565 nan 8.150 nan 0.000 0.451 260 E N -0.546 119.674 120.200 0.033 0.000 2.072 260 E HA -0.141 4.209 4.350 0.000 0.000 0.191 260 E C 2.192 178.833 176.600 0.068 0.000 0.985 260 E CA 1.234 57.666 56.400 0.054 0.000 0.801 260 E CB -0.138 29.601 29.700 0.065 0.000 0.750 260 E HN 0.542 nan 8.360 nan 0.000 0.452 261 S N 0.416 116.168 115.700 0.086 0.000 2.359 261 S HA -0.154 4.316 4.470 0.000 0.000 0.224 261 S C 1.941 176.592 174.600 0.086 0.000 1.035 261 S CA 1.323 59.599 58.200 0.127 0.000 1.018 261 S CB -0.220 63.118 63.200 0.231 0.000 0.876 261 S HN 0.291 nan 8.310 nan 0.000 0.448 262 I N 1.194 121.796 120.570 0.054 0.000 2.133 262 I HA -0.186 3.984 4.170 0.000 0.000 0.238 262 I C 2.381 178.527 176.117 0.048 0.000 1.074 262 I CA 1.013 62.342 61.300 0.049 0.000 1.342 262 I CB -0.367 37.657 38.000 0.039 0.000 1.053 262 I HN 0.282 nan 8.210 nan 0.000 0.404 263 M N 0.478 120.105 119.600 0.044 0.000 2.213 263 M HA -0.165 4.316 4.480 0.000 0.000 0.263 263 M C 1.919 178.245 176.300 0.043 0.000 1.062 263 M CA 1.717 57.042 55.300 0.042 0.000 1.105 263 M CB -0.953 31.671 32.600 0.039 0.000 1.385 263 M HN 0.222 nan 8.290 nan 0.000 0.417 264 K N -0.493 119.936 120.400 0.049 0.000 2.367 264 K HA 0.038 4.358 4.320 0.000 0.000 0.194 264 K C 0.315 176.945 176.600 0.049 0.000 1.027 264 K CA -0.056 56.259 56.287 0.048 0.000 1.075 264 K CB 0.007 32.537 32.500 0.051 0.000 0.845 264 K HN 0.225 nan 8.250 nan 0.000 0.529 265 N N 1.222 119.955 118.700 0.054 0.000 2.754 265 N HA -0.168 4.572 4.740 0.000 0.000 0.248 265 N C 0.333 175.878 175.510 0.059 0.000 1.093 265 N CA 0.221 53.302 53.050 0.053 0.000 0.699 265 N CB -1.534 36.977 38.487 0.041 0.000 1.016 265 N HN 0.189 nan 8.380 nan 0.000 0.552 266 L N -0.242 121.025 121.223 0.074 0.000 2.141 266 L HA 0.014 4.354 4.340 0.000 0.000 0.209 266 L C 1.244 178.160 176.870 0.076 0.000 1.094 266 L CA 1.100 55.986 54.840 0.077 0.000 0.763 266 L CB -0.275 41.842 42.059 0.097 0.000 0.908 266 L HN 0.363 nan 8.230 nan 0.000 0.437 267 R N 0.252 120.806 120.500 0.091 0.000 3.422 267 R HA -0.155 4.185 4.340 0.000 0.000 0.267 267 R C 0.093 176.440 176.300 0.079 0.000 1.074 267 R CA 0.331 56.481 56.100 0.084 0.000 0.718 267 R CB -1.489 28.845 30.300 0.057 0.000 1.157 267 R HN 0.430 nan 8.270 nan 0.000 0.440 268 R N -0.103 120.455 120.500 0.097 0.000 2.637 268 R HA 0.347 4.687 4.340 0.000 0.000 0.269 268 R C 0.273 176.570 176.300 -0.006 0.000 1.089 268 R CA -0.426 55.682 56.100 0.014 0.000 1.177 268 R CB 0.852 31.118 30.300 -0.057 0.000 1.091 268 R HN -0.108 nan 8.270 nan 0.000 0.540 269 V N 3.548 123.429 119.914 -0.055 0.000 2.364 269 V HA 0.193 4.313 4.120 0.000 0.000 0.272 269 V C -0.066 176.048 176.094 0.032 0.000 1.036 269 V CA -0.217 62.113 62.300 0.050 0.000 0.880 269 V CB 0.758 32.633 31.823 0.087 0.000 0.991 269 V HN 0.637 nan 8.190 nan 0.000 0.460 270 H N 5.956 125.186 119.070 0.267 0.000 2.621 270 H HA 0.434 4.991 4.556 0.000 0.000 0.360 270 H C -2.539 173.004 175.328 0.358 0.000 1.163 270 H CA -2.315 53.913 56.048 0.300 0.000 1.194 270 H CB 2.491 32.354 29.762 0.169 0.000 1.649 270 H HN 0.327 nan 8.280 nan 0.000 0.532 271 P HA 0.211 nan 4.420 nan 0.000 0.283 271 P C -0.365 177.075 177.300 0.234 0.000 1.412 271 P CA 0.060 63.394 63.100 0.391 0.000 0.912 271 P CB -0.106 31.857 31.700 0.438 0.000 1.132 272 I N -1.513 119.163 120.570 0.177 0.000 3.074 272 I HA 0.523 4.693 4.170 0.000 0.000 0.310 272 I C -0.431 175.752 176.117 0.109 0.000 1.153 272 I CA -1.352 60.026 61.300 0.130 0.000 0.993 272 I CB 2.193 40.261 38.000 0.114 0.000 1.237 272 I HN -0.069 nan 8.210 nan 0.000 0.443 273 S N 1.437 117.216 115.700 0.133 0.000 2.448 273 S HA 0.445 4.915 4.470 0.000 0.000 0.279 273 S C -0.257 174.498 174.600 0.258 0.000 1.195 273 S CA 0.028 58.339 58.200 0.186 0.000 1.051 273 S CB 0.187 63.521 63.200 0.223 0.000 0.948 273 S HN 0.719 nan 8.310 nan 0.000 0.493 274 T N 4.406 119.009 114.554 0.081 0.000 2.906 274 T HA 0.402 4.752 4.350 0.000 0.000 0.295 274 T C -0.524 173.732 174.700 -0.740 0.000 1.075 274 T CA -0.717 61.303 62.100 -0.133 0.000 1.005 274 T CB 0.961 69.764 68.868 -0.109 0.000 1.136 274 T HN 0.539 nan 8.240 nan 0.000 0.498 275 M N 4.497 123.265 119.600 -1.387 0.000 2.292 275 M HA 0.211 4.691 4.480 0.000 0.000 0.342 275 M C -0.548 175.364 176.300 -0.647 0.000 1.538 275 M CA -0.328 54.085 55.300 -1.477 0.000 1.163 275 M CB -0.230 31.473 32.600 -1.497 0.000 1.823 275 M HN 0.508 nan 8.290 nan 0.000 0.462 276 L N 3.946 124.904 121.223 -0.442 0.000 3.209 276 L HA 0.476 4.816 4.340 0.000 0.000 0.279 276 L C -0.174 176.606 176.870 -0.150 0.000 1.301 276 L CA -1.015 53.684 54.840 -0.234 0.000 1.004 276 L CB -0.936 41.021 42.059 -0.170 0.000 1.402 276 L HN 0.436 nan 8.230 nan 0.000 0.577 277 K N 1.794 122.091 120.400 -0.171 0.000 2.473 277 K HA 0.379 4.699 4.320 0.000 0.000 0.277 277 K C 1.437 177.996 176.600 -0.068 0.000 1.052 277 K CA 1.611 57.835 56.287 -0.105 0.000 1.114 277 K CB -0.302 32.146 32.500 -0.087 0.000 0.869 277 K HN 0.756 nan 8.250 nan 0.000 0.481 278 G N 2.802 111.576 108.800 -0.044 0.000 2.175 278 G HA2 -0.175 3.786 3.960 0.000 0.000 0.244 278 G HA3 -0.175 3.786 3.960 0.000 0.000 0.244 278 G C -0.602 174.291 174.900 -0.011 0.000 0.982 278 G CA 0.027 45.111 45.100 -0.028 0.000 0.641 278 G HN 0.395 nan 8.290 nan 0.000 0.527 279 L N -1.513 119.722 121.223 0.019 0.000 2.333 279 L HA 0.676 5.016 4.340 0.000 0.000 0.263 279 L C 1.213 178.187 176.870 0.174 0.000 1.014 279 L CA -0.719 54.171 54.840 0.083 0.000 0.820 279 L CB 0.799 42.971 42.059 0.189 0.000 1.352 279 L HN 0.356 nan 8.230 nan 0.000 0.421 280 Y N 1.402 121.669 120.300 -0.055 0.000 4.753 280 Y HA -0.203 4.347 4.550 0.000 0.000 0.232 280 Y C 1.403 177.280 175.900 -0.039 0.000 1.029 280 Y CA 1.672 59.743 58.100 -0.048 0.000 1.996 280 Y CB -1.564 36.866 38.460 -0.050 0.000 1.602 280 Y HN 0.909 nan 8.280 nan 0.000 0.621 281 G N -1.343 107.493 108.800 0.060 0.000 2.179 281 G HA2 -0.247 3.713 3.960 0.000 0.000 0.220 281 G HA3 -0.247 3.713 3.960 0.000 0.000 0.220 281 G C -0.129 174.779 174.900 0.013 0.000 0.990 281 G CA -0.174 44.941 45.100 0.026 0.000 0.646 281 G HN 0.271 nan 8.290 nan 0.000 0.517 282 I N 1.025 121.604 120.570 0.015 0.000 2.322 282 I HA 0.378 4.549 4.170 0.000 0.000 0.292 282 I C 1.149 177.236 176.117 -0.050 0.000 1.060 282 I CA -0.299 60.989 61.300 -0.019 0.000 1.309 282 I CB 1.206 39.191 38.000 -0.024 0.000 1.415 282 I HN -0.015 nan 8.210 nan 0.000 0.492 283 K N 3.110 123.469 120.400 -0.069 0.000 2.400 283 K HA 0.086 4.406 4.320 0.000 0.000 0.194 283 K C 0.543 177.046 176.600 -0.163 0.000 1.033 283 K CA 0.421 56.651 56.287 -0.095 0.000 1.021 283 K CB 0.355 32.803 32.500 -0.086 0.000 0.808 283 K HN 0.489 nan 8.250 nan 0.000 0.505 284 E N 0.772 120.855 120.200 -0.196 0.000 2.318 284 E HA 0.038 4.388 4.350 0.000 0.000 0.265 284 E C -0.684 175.757 176.600 -0.265 0.000 1.069 284 E CA -0.166 56.026 56.400 -0.346 0.000 0.893 284 E CB 0.843 30.349 29.700 -0.323 0.000 1.076 284 E HN -0.042 nan 8.360 nan 0.000 0.414 285 D N 1.317 121.502 120.400 -0.358 0.000 2.631 285 D HA 0.233 4.873 4.640 0.000 0.000 0.227 285 D C -1.073 175.234 176.300 0.012 0.000 1.146 285 D CA 0.014 53.974 54.000 -0.066 0.000 1.009 285 D CB 0.054 40.901 40.800 0.078 0.000 1.057 285 D HN -0.045 nan 8.370 nan 0.000 0.509 286 V N 1.780 121.680 119.914 -0.024 0.000 2.925 286 V HA 0.424 4.544 4.120 0.000 0.000 0.311 286 V C -0.692 175.432 176.094 0.050 0.000 1.104 286 V CA -0.856 61.450 62.300 0.009 0.000 0.954 286 V CB 2.395 34.224 31.823 0.010 0.000 1.022 286 V HN 0.111 nan 8.190 nan 0.000 0.427 287 F N 4.741 124.691 119.950 -0.000 0.000 2.410 287 F HA 0.657 5.184 4.527 0.000 0.000 0.349 287 F C 0.092 175.885 175.800 -0.011 0.000 1.117 287 F CA -0.192 57.807 58.000 -0.002 0.000 1.104 287 F CB 1.201 40.228 39.000 0.044 0.000 1.122 287 F HN 0.155 nan 8.300 nan 0.000 0.483 288 L N 1.843 123.096 121.223 0.050 0.000 2.350 288 L HA 0.454 4.794 4.340 0.000 0.000 0.260 288 L C -0.354 176.509 176.870 -0.012 0.000 1.015 288 L CA -0.838 54.011 54.840 0.016 0.000 0.821 288 L CB 2.379 44.403 42.059 -0.057 0.000 1.370 288 L HN 0.400 nan 8.230 nan 0.000 0.416 289 S N 0.541 116.240 115.700 -0.000 0.000 2.545 289 S HA 0.652 5.122 4.470 0.000 0.000 0.275 289 S C -0.585 173.960 174.600 -0.091 0.000 1.299 289 S CA -0.357 57.844 58.200 0.002 0.000 1.048 289 S CB 1.236 64.474 63.200 0.064 0.000 0.938 289 S HN 0.318 nan 8.310 nan 0.000 0.496 290 V N 4.738 124.601 119.914 -0.084 0.000 3.225 290 V HA 0.385 4.506 4.120 0.000 0.000 0.293 290 V C -2.712 173.347 176.094 -0.059 0.000 1.405 290 V CA -2.015 60.168 62.300 -0.195 0.000 1.038 290 V CB 2.753 34.306 31.823 -0.449 0.000 1.123 290 V HN 0.573 nan 8.190 nan 0.000 0.447 291 P HA 0.336 nan 4.420 nan 0.000 0.276 291 P C -1.176 176.118 177.300 -0.010 0.000 1.264 291 P CA -0.090 62.961 63.100 -0.082 0.000 0.769 291 P CB 0.133 31.554 31.700 -0.465 0.000 0.840 292 C N 3.904 123.257 119.300 0.087 0.000 2.382 292 C HA 0.395 4.855 4.460 0.000 0.000 0.327 292 C C 0.476 175.541 174.990 0.125 0.000 1.250 292 C CA -0.712 58.359 59.018 0.088 0.000 1.707 292 C CB 1.419 29.214 27.740 0.091 0.000 2.272 292 C HN 0.314 nan 8.230 nan 0.000 0.506 293 V N 4.119 124.086 119.914 0.088 0.000 2.508 293 V HA 0.303 4.423 4.120 0.000 0.000 0.281 293 V C -0.069 176.099 176.094 0.124 0.000 1.041 293 V CA 0.074 62.432 62.300 0.097 0.000 1.016 293 V CB 1.006 32.864 31.823 0.058 0.000 0.984 293 V HN 0.632 nan 8.190 nan 0.000 0.478 294 L N 5.121 126.447 121.223 0.172 0.000 2.385 294 L HA 0.978 5.318 4.340 0.000 0.000 0.273 294 L C 0.150 177.098 176.870 0.130 0.000 0.990 294 L CA 0.588 55.526 54.840 0.163 0.000 0.821 294 L CB 1.575 43.767 42.059 0.222 0.000 1.279 294 L HN 0.744 nan 8.230 nan 0.000 0.412 295 G N 2.680 111.535 108.800 0.091 0.000 2.753 295 G HA2 0.204 4.164 3.960 0.000 0.000 0.303 295 G HA3 0.204 4.164 3.960 0.000 0.000 0.303 295 G C -0.503 174.432 174.900 0.058 0.000 1.242 295 G CA 0.251 45.395 45.100 0.073 0.000 0.810 295 G HN 0.620 nan 8.290 nan 0.000 0.515 296 Q N -0.963 118.866 119.800 0.047 0.000 2.472 296 Q HA 0.124 4.465 4.340 0.000 0.000 0.208 296 Q C 0.427 176.450 176.000 0.037 0.000 0.958 296 Q CA 1.153 56.980 55.803 0.041 0.000 0.932 296 Q CB -0.160 28.598 28.738 0.032 0.000 1.007 296 Q HN 0.504 nan 8.270 nan 0.000 0.508 297 N N 0.314 119.038 118.700 0.039 0.000 2.328 297 N HA 0.259 4.999 4.740 0.000 0.000 0.247 297 N C 0.065 175.605 175.510 0.050 0.000 1.165 297 N CA 0.010 53.082 53.050 0.036 0.000 0.873 297 N CB 1.238 39.741 38.487 0.026 0.000 1.125 297 N HN 0.433 nan 8.380 nan 0.000 0.513 298 G N 1.632 110.468 108.800 0.061 0.000 2.512 298 G HA2 -0.296 3.664 3.960 0.000 0.000 0.254 298 G HA3 -0.296 3.664 3.960 0.000 0.000 0.254 298 G C -0.267 174.676 174.900 0.072 0.000 1.199 298 G CA -0.643 44.501 45.100 0.074 0.000 0.941 298 G HN 0.173 nan 8.290 nan 0.000 0.569 299 I N 2.586 123.201 120.570 0.074 0.000 2.260 299 I HA 0.260 4.430 4.170 0.000 0.000 0.297 299 I C 1.824 177.970 176.117 0.048 0.000 1.143 299 I CA 0.596 61.935 61.300 0.064 0.000 1.271 299 I CB 1.124 39.159 38.000 0.057 0.000 1.461 299 I HN 0.665 nan 8.210 nan 0.000 0.530 300 S N 3.240 118.968 115.700 0.047 0.000 2.436 300 S HA 0.073 4.544 4.470 0.000 0.000 0.228 300 S C 0.551 175.167 174.600 0.026 0.000 1.014 300 S CA 0.370 58.591 58.200 0.035 0.000 0.950 300 S CB 0.152 63.373 63.200 0.035 0.000 0.784 300 S HN 0.551 nan 8.310 nan 0.000 0.504 301 D N -0.423 119.994 120.400 0.028 0.000 2.602 301 D HA 0.513 5.153 4.640 0.000 0.000 0.236 301 D C -1.701 174.611 176.300 0.020 0.000 1.209 301 D CA -0.448 53.563 54.000 0.019 0.000 0.831 301 D CB 2.685 43.496 40.800 0.017 0.000 1.478 301 D HN 0.015 nan 8.370 nan 0.000 0.438 302 V N 1.415 121.339 119.914 0.017 0.000 2.604 302 V HA 0.280 4.400 4.120 0.000 0.000 0.305 302 V C 0.149 176.258 176.094 0.025 0.000 1.043 302 V CA -0.731 61.587 62.300 0.029 0.000 0.888 302 V CB 2.099 33.955 31.823 0.055 0.000 0.995 302 V HN 0.322 nan 8.190 nan 0.000 0.429 303 V N 4.737 124.655 119.914 0.007 0.000 2.732 303 V HA 0.311 4.431 4.120 0.000 0.000 0.297 303 V C 0.117 176.228 176.094 0.028 0.000 1.060 303 V CA -0.532 61.750 62.300 -0.030 0.000 1.038 303 V CB 1.420 33.171 31.823 -0.119 0.000 1.003 303 V HN 0.808 nan 8.190 nan 0.000 0.481 304 K N 3.272 123.644 120.400 -0.047 0.000 2.389 304 K HA 0.564 4.884 4.320 0.000 0.000 0.261 304 K C -1.034 175.477 176.600 -0.149 0.000 1.014 304 K CA -0.314 55.893 56.287 -0.133 0.000 0.920 304 K CB 1.683 34.047 32.500 -0.227 0.000 1.149 304 K HN 0.458 nan 8.250 nan 0.000 0.444 305 V N 2.268 122.127 119.914 -0.092 0.000 2.539 305 V HA 0.213 4.333 4.120 0.000 0.000 0.292 305 V C 0.220 176.255 176.094 -0.098 0.000 1.045 305 V CA -0.742 61.512 62.300 -0.076 0.000 0.945 305 V CB 1.818 33.629 31.823 -0.020 0.000 0.993 305 V HN 0.697 nan 8.190 nan 0.000 0.464 306 T N 6.473 120.977 114.554 -0.083 0.000 2.738 306 T HA 0.432 4.782 4.350 0.000 0.000 0.294 306 T C -0.094 174.586 174.700 -0.033 0.000 0.914 306 T CA 0.033 62.089 62.100 -0.074 0.000 1.052 306 T CB -0.296 68.537 68.868 -0.058 0.000 0.897 306 T HN 0.310 nan 8.240 nan 0.000 0.522 307 L N 2.790 123.998 121.223 -0.025 0.000 2.357 307 L HA 0.331 4.671 4.340 0.000 0.000 0.273 307 L C 1.204 178.082 176.870 0.012 0.000 1.080 307 L CA -0.810 54.039 54.840 0.015 0.000 0.803 307 L CB 0.793 42.885 42.059 0.054 0.000 1.174 307 L HN 0.477 nan 8.230 nan 0.000 0.443 308 T N 0.786 115.358 114.554 0.031 0.000 2.940 308 T HA -0.080 4.270 4.350 0.000 0.000 0.309 308 T C 1.330 176.055 174.700 0.041 0.000 1.056 308 T CA 0.458 62.581 62.100 0.038 0.000 1.137 308 T CB 1.163 70.067 68.868 0.060 0.000 0.976 308 T HN 0.863 nan 8.240 nan 0.000 0.547 309 S N 2.802 118.521 115.700 0.031 0.000 2.390 309 S HA -0.248 4.222 4.470 0.000 0.000 0.234 309 S C 1.970 176.602 174.600 0.054 0.000 1.063 309 S CA 2.152 60.372 58.200 0.033 0.000 1.108 309 S CB -0.355 62.858 63.200 0.023 0.000 0.975 309 S HN 0.807 nan 8.310 nan 0.000 0.442 310 E N 1.827 122.067 120.200 0.067 0.000 2.049 310 E HA -0.226 4.124 4.350 0.000 0.000 0.198 310 E C 2.049 178.738 176.600 0.149 0.000 1.007 310 E CA 1.719 58.180 56.400 0.102 0.000 0.809 310 E CB -1.035 28.731 29.700 0.110 0.000 0.749 310 E HN 0.852 nan 8.360 nan 0.000 0.450 311 E N 1.184 121.458 120.200 0.123 0.000 2.160 311 E HA -0.194 4.156 4.350 0.000 0.000 0.195 311 E C 2.093 178.764 176.600 0.118 0.000 0.991 311 E CA 1.063 57.525 56.400 0.103 0.000 0.810 311 E CB -0.242 29.484 29.700 0.044 0.000 0.742 311 E HN 0.476 nan 8.360 nan 0.000 0.466 312 E N 0.863 121.121 120.200 0.096 0.000 2.072 312 E HA -0.131 4.219 4.350 0.000 0.000 0.191 312 E C 2.172 178.826 176.600 0.089 0.000 0.985 312 E CA 0.844 57.297 56.400 0.089 0.000 0.801 312 E CB -0.095 29.639 29.700 0.056 0.000 0.750 312 E HN 0.260 nan 8.360 nan 0.000 0.452 313 A N 1.356 124.227 122.820 0.085 0.000 1.898 313 A HA -0.213 4.107 4.320 0.000 0.000 0.216 313 A C 1.935 179.560 177.584 0.068 0.000 1.181 313 A CA 1.267 53.340 52.037 0.059 0.000 0.620 313 A CB -0.738 18.281 19.000 0.033 0.000 0.819 313 A HN 0.281 nan 8.150 nan 0.000 0.442 314 H N -0.994 118.094 119.070 0.030 0.000 2.321 314 H HA -0.177 4.380 4.556 0.000 0.000 0.295 314 H C 2.058 177.401 175.328 0.026 0.000 1.102 314 H CA 2.204 58.269 56.048 0.029 0.000 1.266 314 H CB -0.228 29.550 29.762 0.026 0.000 1.363 314 H HN 0.360 nan 8.280 nan 0.000 0.492 315 L N 1.055 122.384 121.223 0.177 0.000 2.093 315 L HA -0.115 4.225 4.340 0.000 0.000 0.208 315 L C 2.376 179.289 176.870 0.072 0.000 1.085 315 L CA 1.504 56.406 54.840 0.103 0.000 0.755 315 L CB -0.269 41.842 42.059 0.087 0.000 0.904 315 L HN 0.008 nan 8.230 nan 0.000 0.435 316 K N -0.473 119.966 120.400 0.064 0.000 2.361 316 K HA -0.086 4.234 4.320 0.000 0.000 0.196 316 K C 1.966 178.591 176.600 0.042 0.000 1.039 316 K CA 0.517 56.829 56.287 0.042 0.000 1.001 316 K CB 0.202 32.721 32.500 0.031 0.000 0.795 316 K HN 0.264 nan 8.250 nan 0.000 0.495 317 K N 0.044 120.470 120.400 0.043 0.000 2.296 317 K HA 0.023 4.343 4.320 0.000 0.000 0.200 317 K C 1.648 178.278 176.600 0.051 0.000 1.048 317 K CA 0.683 56.988 56.287 0.031 0.000 0.966 317 K CB 0.262 32.755 32.500 -0.012 0.000 0.754 317 K HN -0.084 nan 8.250 nan 0.000 0.466 318 S N 0.467 116.209 115.700 0.070 0.000 2.387 318 S HA -0.059 4.411 4.470 0.000 0.000 0.226 318 S C 1.863 176.505 174.600 0.070 0.000 1.026 318 S CA 1.058 59.302 58.200 0.074 0.000 0.972 318 S CB 0.038 63.285 63.200 0.078 0.000 0.814 318 S HN 0.470 nan 8.310 nan 0.000 0.477 319 A N 0.994 123.850 122.820 0.059 0.000 2.067 319 A HA -0.014 4.306 4.320 0.000 0.000 0.217 319 A C 1.659 179.302 177.584 0.098 0.000 1.156 319 A CA 1.163 53.236 52.037 0.060 0.000 0.683 319 A CB -0.460 18.551 19.000 0.018 0.000 0.808 319 A HN 0.425 nan 8.150 nan 0.000 0.455 320 D N -0.321 120.132 120.400 0.088 0.000 2.081 320 D HA -0.152 4.488 4.640 0.000 0.000 0.194 320 D C 2.459 178.849 176.300 0.150 0.000 0.986 320 D CA 2.752 56.824 54.000 0.119 0.000 0.837 320 D CB -0.036 40.811 40.800 0.078 0.000 0.985 320 D HN 0.484 nan 8.370 nan 0.000 0.448 321 T N -0.878 113.734 114.554 0.097 0.000 2.708 321 T HA -0.163 4.187 4.350 0.000 0.000 0.266 321 T C 2.024 176.770 174.700 0.077 0.000 1.037 321 T CA 0.698 62.843 62.100 0.073 0.000 1.146 321 T CB -0.578 68.320 68.868 0.049 0.000 0.865 321 T HN -0.009 nan 8.240 nan 0.000 0.435 322 L N 0.352 121.629 121.223 0.090 0.000 2.064 322 L HA -0.083 4.257 4.340 0.000 0.000 0.216 322 L C 2.352 179.287 176.870 0.108 0.000 1.077 322 L CA 1.759 56.651 54.840 0.087 0.000 0.766 322 L CB -1.557 40.557 42.059 0.091 0.000 0.890 322 L HN 0.655 nan 8.230 nan 0.000 0.435 323 W N -0.188 121.094 121.300 -0.030 0.000 2.539 323 W HA 0.018 4.678 4.660 0.000 0.000 0.281 323 W C 1.950 178.465 176.519 -0.006 0.000 1.220 323 W CA 0.869 58.192 57.345 -0.035 0.000 1.332 323 W CB -0.314 29.125 29.460 -0.035 0.000 1.095 323 W HN 0.270 nan 8.180 nan 0.000 0.571 324 G N 1.605 110.389 108.800 -0.027 0.000 2.479 324 G HA2 -0.253 3.707 3.960 0.000 0.000 0.220 324 G HA3 -0.253 3.707 3.960 0.000 0.000 0.220 324 G C 1.441 176.240 174.900 -0.169 0.000 1.115 324 G CA 1.111 46.142 45.100 -0.117 0.000 0.757 324 G HN 0.327 nan 8.290 nan 0.000 0.560 325 I N -0.923 119.570 120.570 -0.128 0.000 2.628 325 I HA -0.016 4.154 4.170 0.000 0.000 0.255 325 I C 2.841 178.871 176.117 -0.144 0.000 1.119 325 I CA 0.476 61.716 61.300 -0.100 0.000 1.448 325 I CB -0.080 37.899 38.000 -0.035 0.000 1.133 325 I HN 0.114 nan 8.210 nan 0.000 0.438 326 Q N 1.213 120.896 119.800 -0.195 0.000 2.170 326 Q HA -0.237 4.103 4.340 0.000 0.000 0.203 326 Q C 2.041 177.791 176.000 -0.416 0.000 0.976 326 Q CA 1.626 57.323 55.803 -0.176 0.000 0.858 326 Q CB -0.011 28.655 28.738 -0.120 0.000 0.907 326 Q HN 0.508 nan 8.270 nan 0.000 0.433 327 K N 0.053 119.967 120.400 -0.810 0.000 2.211 327 K HA -0.148 4.173 4.320 0.000 0.000 0.203 327 K C 1.377 177.770 176.600 -0.344 0.000 1.050 327 K CA 1.503 57.349 56.287 -0.735 0.000 0.945 327 K CB 0.011 32.036 32.500 -0.791 0.000 0.732 327 K HN 0.192 nan 8.250 nan 0.000 0.451 328 E N 0.962 121.019 120.200 -0.240 0.000 2.051 328 E HA -0.012 4.338 4.350 0.000 0.000 0.189 328 E C -0.047 176.512 176.600 -0.069 0.000 0.979 328 E CA -0.177 56.146 56.400 -0.128 0.000 0.803 328 E CB 0.008 29.655 29.700 -0.088 0.000 0.761 328 E HN 0.038 nan 8.360 nan 0.000 0.451 329 L N 2.814 124.037 121.223 0.001 0.000 2.795 329 L HA -0.148 4.192 4.340 0.000 0.000 0.290 329 L C 0.443 177.342 176.870 0.049 0.000 1.206 329 L CA 1.118 56.047 54.840 0.149 0.000 0.919 329 L CB -0.618 41.724 42.059 0.472 0.000 1.227 329 L HN 0.213 nan 8.230 nan 0.000 0.483 330 Q N 4.441 124.282 119.800 0.069 0.000 2.288 330 Q HA 0.524 4.865 4.340 0.000 0.000 0.258 330 Q C -0.344 175.746 176.000 0.149 0.000 0.957 330 Q CA 0.010 55.819 55.803 0.010 0.000 0.919 330 Q CB 1.321 30.069 28.738 0.017 0.000 1.185 330 Q HN 0.490 nan 8.270 nan 0.000 0.408 331 F N 0.000 119.951 119.950 0.002 0.000 2.286 331 F HA 0.000 4.527 4.527 0.000 0.000 0.279 331 F CA 0.000 58.002 58.000 0.003 0.000 1.383 331 F CB 0.000 39.006 39.000 0.010 0.000 1.145 331 F HN 0.000 nan 8.300 nan 0.000 0.574