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 1vky_1_A DATA FIRST_RESID 4 DATA SEQUENCE SEFDYELPPE LIAQEPVEPR DASRLMVLHR KTQRIEHRIF REIIEYLEPG DATA SEQUENCE DLLVLNVSKV IPARLYARKX XXASIEILLI ERLEEGIWKC LVRPGQKVKK DATA SEQUENCE GTELVIDEDL SAVCLGRGED GTRILKFQPQ DDRLIFEKGX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX TAGLHFTPEL IEKLKKKGVQ FAEVVLHVXX DATA SEQUENCE XXXXXXXXXX XXXXXXHEEF YQVPKETVRK LRETRERGNR IVAVGTTTVR DATA SEQUENCE TLETIARLPE QEEYVGKTDL FIYPPFEFKL VDALVTNFHL PRSTLLMLVA DATA SEQUENCE AFAGKDFVME AYREAVKRRY RFFSFGDAML IL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.582 174.600 -0.030 0.000 1.055 4 S CA 0.000 58.227 58.200 0.045 0.000 1.107 4 S CB 0.000 63.269 63.200 0.115 0.000 0.593 5 E N 2.487 122.592 120.200 -0.158 0.000 2.409 5 E HA 0.108 4.459 4.350 0.002 0.000 0.198 5 E C 0.107 176.327 176.600 -0.632 0.000 1.024 5 E CA 1.021 57.162 56.400 -0.431 0.000 0.861 5 E CB -0.266 29.057 29.700 -0.627 0.000 0.788 5 E HN 0.597 nan 8.360 nan 0.000 0.521 6 F N -0.094 119.892 119.950 0.061 0.000 2.735 6 F HA 0.374 4.902 4.527 0.002 0.000 0.304 6 F C 0.437 176.301 175.800 0.107 0.000 1.119 6 F CA -0.792 57.250 58.000 0.070 0.000 1.280 6 F CB 0.647 39.683 39.000 0.060 0.000 0.994 6 F HN -0.095 nan 8.300 nan 0.000 0.520 7 D N 0.677 121.184 120.400 0.179 0.000 2.193 7 D HA 0.388 5.028 4.640 0.002 0.000 0.249 7 D C -0.780 175.641 176.300 0.202 0.000 1.034 7 D CA -0.115 53.961 54.000 0.125 0.000 0.902 7 D CB 1.134 41.965 40.800 0.050 0.000 1.182 7 D HN 0.180 nan 8.370 nan 0.000 0.436 8 Y N -1.588 118.740 120.300 0.047 0.000 2.624 8 Y HA 0.455 5.006 4.550 0.002 0.000 0.334 8 Y C -1.017 174.897 175.900 0.024 0.000 1.155 8 Y CA -1.165 56.964 58.100 0.048 0.000 1.046 8 Y CB 0.767 39.284 38.460 0.095 0.000 1.316 8 Y HN 0.115 nan 8.280 nan 0.000 0.457 9 E N 2.215 122.453 120.200 0.063 0.000 2.194 9 E HA 0.469 4.820 4.350 0.002 0.000 0.284 9 E C -1.739 174.825 176.600 -0.060 0.000 1.035 9 E CA -0.578 55.789 56.400 -0.056 0.000 0.836 9 E CB 1.138 30.837 29.700 -0.002 0.000 1.070 9 E HN 0.684 nan 8.360 nan 0.000 0.401 10 L N 7.234 128.316 121.223 -0.234 0.000 2.318 10 L HA 0.550 4.891 4.340 0.002 0.000 0.277 10 L C -2.582 174.169 176.870 -0.199 0.000 1.008 10 L CA -2.346 52.335 54.840 -0.265 0.000 0.846 10 L CB 1.500 43.306 42.059 -0.422 0.000 1.220 10 L HN 0.472 nan 8.230 nan 0.000 0.423 11 P HA 0.205 nan 4.420 nan 0.000 0.264 11 P C -2.105 175.136 177.300 -0.098 0.000 1.193 11 P CA -0.990 62.052 63.100 -0.097 0.000 0.763 11 P CB 0.142 31.806 31.700 -0.060 0.000 0.810 12 P HA -0.196 nan 4.420 nan 0.000 0.219 12 P C 1.077 178.363 177.300 -0.024 0.000 1.146 12 P CA 1.389 64.455 63.100 -0.057 0.000 0.808 12 P CB 0.032 31.704 31.700 -0.047 0.000 0.779 13 E N 0.511 120.702 120.200 -0.014 0.000 2.418 13 E HA -0.094 4.257 4.350 0.002 0.000 0.197 13 E C 1.805 178.426 176.600 0.036 0.000 1.026 13 E CA 0.623 57.029 56.400 0.010 0.000 0.862 13 E CB -0.983 28.721 29.700 0.007 0.000 0.799 13 E HN 0.334 nan 8.360 nan 0.000 0.518 14 L N 0.853 122.092 121.223 0.027 0.000 2.492 14 L HA 0.212 4.553 4.340 0.002 0.000 0.223 14 L C 1.181 178.162 176.870 0.184 0.000 1.132 14 L CA 0.004 54.903 54.840 0.098 0.000 0.850 14 L CB -0.106 41.990 42.059 0.062 0.000 0.966 14 L HN -0.004 nan 8.230 nan 0.000 0.454 15 I N 1.246 121.893 120.570 0.130 0.000 2.421 15 I HA 0.106 4.277 4.170 0.002 0.000 0.291 15 I C 0.803 177.056 176.117 0.226 0.000 1.089 15 I CA -0.270 61.155 61.300 0.208 0.000 1.354 15 I CB 0.712 38.776 38.000 0.107 0.000 1.413 15 I HN -0.004 nan 8.210 nan 0.000 0.513 16 A N 6.223 129.225 122.820 0.303 0.000 2.388 16 A HA 0.236 4.557 4.320 0.002 0.000 0.257 16 A C 0.809 178.563 177.584 0.282 0.000 1.095 16 A CA -0.222 51.970 52.037 0.257 0.000 0.791 16 A CB 0.561 19.719 19.000 0.264 0.000 1.029 16 A HN 0.846 nan 8.150 nan 0.000 0.489 17 Q N -0.045 119.830 119.800 0.124 0.000 2.373 17 Q HA 0.081 4.422 4.340 0.002 0.000 0.210 17 Q C -0.222 175.634 176.000 -0.240 0.000 0.913 17 Q CA 0.925 56.723 55.803 -0.008 0.000 0.911 17 Q CB 0.367 29.091 28.738 -0.024 0.000 1.040 17 Q HN 0.899 nan 8.270 nan 0.000 0.521 18 E N 0.523 120.653 120.200 -0.117 0.000 2.340 18 E HA 0.439 4.789 4.350 0.002 0.000 0.273 18 E C -2.993 173.613 176.600 0.011 0.000 0.891 18 E CA -2.437 53.858 56.400 -0.175 0.000 0.757 18 E CB 1.219 30.843 29.700 -0.128 0.000 1.231 18 E HN -0.021 nan 8.360 nan 0.000 0.439 19 P HA 0.315 nan 4.420 nan 0.000 0.277 19 P C -0.021 177.296 177.300 0.028 0.000 1.240 19 P CA -0.501 62.650 63.100 0.086 0.000 0.798 19 P CB 0.842 32.594 31.700 0.088 0.000 0.979 20 V N 1.906 121.837 119.914 0.029 0.000 2.924 20 V HA 0.084 4.205 4.120 0.002 0.000 0.305 20 V C 0.682 176.777 176.094 0.003 0.000 1.073 20 V CA 0.616 62.926 62.300 0.017 0.000 1.098 20 V CB 0.310 32.149 31.823 0.026 0.000 1.000 20 V HN 0.605 nan 8.190 nan 0.000 0.484 21 E N 4.005 124.206 120.200 0.002 0.000 2.272 21 E HA 0.556 4.907 4.350 0.002 0.000 0.269 21 E C -2.347 174.256 176.600 0.007 0.000 0.877 21 E CA -1.520 54.880 56.400 -0.000 0.000 0.755 21 E CB 1.584 31.282 29.700 -0.004 0.000 1.192 21 E HN 0.560 nan 8.360 nan 0.000 0.422 22 P HA 0.185 nan 4.420 nan 0.000 0.273 22 P C 0.266 177.569 177.300 0.005 0.000 1.250 22 P CA -0.450 62.656 63.100 0.010 0.000 0.793 22 P CB 0.870 32.583 31.700 0.021 0.000 1.011 23 R N 1.081 121.573 120.500 -0.014 0.000 2.096 23 R HA -0.107 4.234 4.340 0.002 0.000 0.235 23 R C 1.237 177.513 176.300 -0.041 0.000 1.127 23 R CA 1.733 57.798 56.100 -0.058 0.000 0.968 23 R CB -1.233 29.001 30.300 -0.110 0.000 0.861 23 R HN 0.670 nan 8.270 nan 0.000 0.440 24 D N -0.355 120.049 120.400 0.008 0.000 2.338 24 D HA 0.021 4.662 4.640 0.002 0.000 0.239 24 D C 0.875 177.258 176.300 0.139 0.000 1.095 24 D CA 0.439 54.502 54.000 0.104 0.000 0.888 24 D CB -0.025 40.885 40.800 0.183 0.000 0.899 24 D HN 0.104 nan 8.370 nan 0.000 0.525 25 A N 0.146 123.016 122.820 0.082 0.000 2.308 25 A HA 0.239 4.560 4.320 0.002 0.000 0.217 25 A C 1.192 178.814 177.584 0.063 0.000 1.216 25 A CA -0.083 51.994 52.037 0.067 0.000 0.864 25 A CB -0.389 18.634 19.000 0.038 0.000 0.902 25 A HN 0.291 nan 8.150 nan 0.000 0.499 26 S N 0.129 115.884 115.700 0.091 0.000 2.580 26 S HA 0.328 4.799 4.470 0.002 0.000 0.266 26 S C 0.243 174.886 174.600 0.072 0.000 1.354 26 S CA -0.448 57.804 58.200 0.087 0.000 1.008 26 S CB 0.410 63.708 63.200 0.163 0.000 0.898 26 S HN 0.496 nan 8.310 nan 0.000 0.555 27 R N -0.076 120.429 120.500 0.008 0.000 2.641 27 R HA 0.510 4.851 4.340 0.002 0.000 0.269 27 R C -0.765 175.607 176.300 0.121 0.000 1.074 27 R CA -0.589 55.497 56.100 -0.023 0.000 1.133 27 R CB 0.145 30.247 30.300 -0.330 0.000 1.029 27 R HN 0.558 nan 8.270 nan 0.000 0.488 28 L N 2.785 124.087 121.223 0.132 0.000 2.446 28 L HA 0.355 4.696 4.340 0.002 0.000 0.268 28 L C -0.900 176.035 176.870 0.109 0.000 0.975 28 L CA -0.219 54.667 54.840 0.078 0.000 0.848 28 L CB 1.712 43.708 42.059 -0.104 0.000 1.225 28 L HN 0.612 nan 8.230 nan 0.000 0.410 29 M N 5.281 124.966 119.600 0.142 0.000 2.180 29 M HA 0.577 5.058 4.480 0.002 0.000 0.358 29 M C -1.378 174.772 176.300 -0.250 0.000 1.233 29 M CA -0.453 54.829 55.300 -0.031 0.000 1.114 29 M CB 1.027 33.568 32.600 -0.099 0.000 1.594 29 M HN 0.447 nan 8.290 nan 0.000 0.467 30 V N 6.225 125.948 119.914 -0.318 0.000 2.448 30 V HA 0.449 4.570 4.120 0.002 0.000 0.295 30 V C -0.762 175.095 176.094 -0.395 0.000 1.025 30 V CA -0.823 61.197 62.300 -0.467 0.000 0.859 30 V CB 1.529 32.941 31.823 -0.685 0.000 0.988 30 V HN 0.688 nan 8.190 nan 0.000 0.431 31 L N 4.939 125.926 121.223 -0.394 0.000 2.313 31 L HA 0.523 4.864 4.340 0.002 0.000 0.283 31 L C -0.058 176.728 176.870 -0.140 0.000 1.013 31 L CA -0.176 54.554 54.840 -0.184 0.000 0.816 31 L CB 1.179 43.068 42.059 -0.284 0.000 1.236 31 L HN 0.570 nan 8.230 nan 0.000 0.419 32 H N 4.389 123.578 119.070 0.199 0.000 2.623 32 H HA 0.331 4.888 4.556 0.001 0.000 0.299 32 H C 0.539 175.922 175.328 0.091 0.000 1.052 32 H CA -0.352 55.759 56.048 0.106 0.000 1.231 32 H CB 1.355 31.151 29.762 0.057 0.000 1.389 32 H HN 0.549 nan 8.280 nan 0.000 0.469 33 R N 1.688 122.265 120.500 0.130 0.000 2.075 33 R HA -0.094 4.247 4.340 0.002 0.000 0.232 33 R C 1.710 177.901 176.300 -0.183 0.000 1.126 33 R CA 1.186 57.262 56.100 -0.040 0.000 0.963 33 R CB 0.234 30.511 30.300 -0.038 0.000 0.858 33 R HN 0.411 nan 8.270 nan 0.000 0.435 34 K N -0.312 120.037 120.400 -0.085 0.000 2.155 34 K HA -0.070 4.251 4.320 0.002 0.000 0.203 34 K C 2.013 178.549 176.600 -0.106 0.000 1.052 34 K CA 1.739 57.971 56.287 -0.091 0.000 0.948 34 K CB 0.078 32.550 32.500 -0.047 0.000 0.728 34 K HN 0.322 nan 8.250 nan 0.000 0.448 35 T N -2.176 112.329 114.554 -0.083 0.000 3.037 35 T HA 0.019 4.370 4.350 0.002 0.000 0.251 35 T C 0.579 175.198 174.700 -0.134 0.000 1.079 35 T CA -0.171 61.877 62.100 -0.087 0.000 1.067 35 T CB 0.288 69.117 68.868 -0.064 0.000 0.948 35 T HN 0.057 nan 8.240 nan 0.000 0.496 36 Q N 0.050 119.701 119.800 -0.249 0.000 2.489 36 Q HA -0.175 4.166 4.340 0.002 0.000 0.259 36 Q C 0.157 176.157 176.000 0.002 0.000 0.934 36 Q CA 0.579 56.099 55.803 -0.473 0.000 1.131 36 Q CB -1.569 26.895 28.738 -0.458 0.000 1.472 36 Q HN 0.730 nan 8.270 nan 0.000 0.560 37 R N 0.755 121.331 120.500 0.126 0.000 2.490 37 R HA 0.528 4.869 4.340 0.002 0.000 0.280 37 R C -0.160 176.358 176.300 0.364 0.000 1.077 37 R CA -0.093 56.117 56.100 0.183 0.000 1.065 37 R CB 0.497 30.801 30.300 0.007 0.000 1.003 37 R HN 0.146 nan 8.270 nan 0.000 0.470 38 I N 3.501 124.206 120.570 0.224 0.000 2.436 38 I HA 0.281 4.452 4.170 0.002 0.000 0.289 38 I C -0.386 175.696 176.117 -0.059 0.000 1.010 38 I CA -0.604 60.737 61.300 0.069 0.000 1.098 38 I CB 2.132 40.130 38.000 -0.004 0.000 1.266 38 I HN 0.606 nan 8.210 nan 0.000 0.434 39 E N 4.578 124.684 120.200 -0.155 0.000 2.263 39 E HA 0.497 4.848 4.350 0.002 0.000 0.264 39 E C -1.199 175.143 176.600 -0.429 0.000 0.923 39 E CA -0.920 55.377 56.400 -0.172 0.000 0.802 39 E CB 2.181 31.927 29.700 0.077 0.000 1.228 39 E HN 0.474 nan 8.360 nan 0.000 0.417 40 H N 1.875 121.020 119.070 0.124 0.000 2.792 40 H HA 0.383 4.939 4.556 0.001 0.000 0.298 40 H C -0.244 175.142 175.328 0.096 0.000 1.042 40 H CA -0.618 55.520 56.048 0.150 0.000 1.300 40 H CB 0.658 30.514 29.762 0.157 0.000 1.431 40 H HN 0.232 nan 8.280 nan 0.000 0.496 41 R N 1.496 122.083 120.500 0.145 0.000 3.084 41 R HA 0.552 4.893 4.340 0.002 0.000 0.234 41 R C 0.042 176.376 176.300 0.056 0.000 1.433 41 R CA -1.042 55.115 56.100 0.095 0.000 1.053 41 R CB 1.359 31.719 30.300 0.099 0.000 1.449 41 R HN 0.337 nan 8.270 nan 0.000 0.505 42 I N 0.663 121.257 120.570 0.040 0.000 2.693 42 I HA 0.209 4.380 4.170 0.002 0.000 0.303 42 I C 1.396 177.531 176.117 0.030 0.000 1.025 42 I CA -0.929 60.395 61.300 0.041 0.000 1.086 42 I CB 1.348 39.370 38.000 0.038 0.000 1.268 42 I HN 0.492 nan 8.210 nan 0.000 0.440 43 F N 4.696 124.609 119.950 -0.062 0.000 2.126 43 F HA -0.243 4.285 4.527 0.001 0.000 0.299 43 F C 2.580 178.327 175.800 -0.088 0.000 1.096 43 F CA 1.907 59.834 58.000 -0.120 0.000 1.255 43 F CB -0.003 38.893 39.000 -0.172 0.000 0.997 43 F HN 0.587 nan 8.300 nan 0.000 0.479 44 R N 0.395 120.958 120.500 0.106 0.000 2.200 44 R HA -0.172 4.168 4.340 0.002 0.000 0.234 44 R C 1.420 177.713 176.300 -0.011 0.000 1.127 44 R CA 1.913 58.053 56.100 0.067 0.000 0.989 44 R CB -1.038 29.314 30.300 0.087 0.000 0.869 44 R HN 0.348 nan 8.270 nan 0.000 0.459 45 E N 0.852 121.033 120.200 -0.033 0.000 2.511 45 E HA -0.023 4.328 4.350 0.002 0.000 0.196 45 E C 1.628 178.230 176.600 0.004 0.000 1.066 45 E CA 0.207 56.600 56.400 -0.011 0.000 0.871 45 E CB -0.056 29.661 29.700 0.028 0.000 0.863 45 E HN 0.411 nan 8.360 nan 0.000 0.520 46 I N 1.036 121.532 120.570 -0.124 0.000 2.423 46 I HA -0.277 3.893 4.170 0.002 0.000 0.254 46 I C 2.126 178.269 176.117 0.043 0.000 1.151 46 I CA 0.899 62.142 61.300 -0.095 0.000 1.421 46 I CB 0.068 37.763 38.000 -0.508 0.000 1.079 46 I HN 0.211 nan 8.210 nan 0.000 0.431 47 I N 0.819 121.395 120.570 0.011 0.000 2.423 47 I HA -0.316 3.855 4.170 0.002 0.000 0.254 47 I C 1.915 178.016 176.117 -0.027 0.000 1.151 47 I CA 1.610 62.925 61.300 0.024 0.000 1.421 47 I CB -0.157 37.866 38.000 0.037 0.000 1.079 47 I HN 0.299 nan 8.210 nan 0.000 0.431 48 E N -0.545 119.591 120.200 -0.108 0.000 2.478 48 E HA -0.171 4.180 4.350 0.002 0.000 0.198 48 E C 0.834 177.163 176.600 -0.451 0.000 1.046 48 E CA 0.751 56.976 56.400 -0.292 0.000 0.870 48 E CB 0.068 29.515 29.700 -0.422 0.000 0.818 48 E HN 0.649 nan 8.360 nan 0.000 0.527 49 Y N -0.314 119.965 120.300 -0.035 0.000 2.467 49 Y HA 0.250 4.801 4.550 0.002 0.000 0.250 49 Y C 0.488 176.371 175.900 -0.027 0.000 1.155 49 Y CA -0.204 57.880 58.100 -0.026 0.000 1.249 49 Y CB 0.714 39.139 38.460 -0.058 0.000 1.146 49 Y HN -0.129 nan 8.280 nan 0.000 0.524 50 L N 1.561 122.826 121.223 0.070 0.000 2.334 50 L HA 0.406 4.747 4.340 0.002 0.000 0.276 50 L C -0.266 176.610 176.870 0.011 0.000 1.014 50 L CA -0.842 54.020 54.840 0.037 0.000 0.815 50 L CB 1.831 43.905 42.059 0.024 0.000 1.268 50 L HN 0.131 nan 8.230 nan 0.000 0.428 51 E N 2.090 122.294 120.200 0.006 0.000 2.249 51 E HA 0.541 4.892 4.350 0.002 0.000 0.263 51 E C -2.717 173.882 176.600 -0.003 0.000 0.950 51 E CA -2.556 53.844 56.400 0.001 0.000 0.827 51 E CB 1.048 30.750 29.700 0.003 0.000 1.220 51 E HN 0.194 nan 8.360 nan 0.000 0.411 52 P HA 0.018 nan 4.420 nan 0.000 0.262 52 P C 0.569 177.868 177.300 -0.002 0.000 1.182 52 P CA 1.506 64.608 63.100 0.003 0.000 0.761 52 P CB 0.429 32.134 31.700 0.007 0.000 0.795 53 G N 1.831 110.628 108.800 -0.006 0.000 2.195 53 G HA2 -0.191 3.770 3.960 0.002 0.000 0.246 53 G HA3 -0.191 3.770 3.960 0.002 0.000 0.246 53 G C 0.092 174.977 174.900 -0.024 0.000 0.984 53 G CA -0.308 44.786 45.100 -0.009 0.000 0.633 53 G HN 0.483 nan 8.290 nan 0.000 0.525 54 D N -0.134 120.244 120.400 -0.037 0.000 2.368 54 D HA 0.491 5.132 4.640 0.002 0.000 0.240 54 D C 0.255 176.493 176.300 -0.102 0.000 1.169 54 D CA 0.115 54.082 54.000 -0.055 0.000 0.906 54 D CB 1.502 42.270 40.800 -0.053 0.000 1.187 54 D HN 0.310 nan 8.370 nan 0.000 0.435 55 L N 2.129 123.286 121.223 -0.110 0.000 2.349 55 L HA 0.367 4.708 4.340 0.002 0.000 0.278 55 L C -1.297 175.448 176.870 -0.208 0.000 0.996 55 L CA -0.457 54.291 54.840 -0.154 0.000 0.825 55 L CB 1.119 43.130 42.059 -0.081 0.000 1.243 55 L HN 0.252 nan 8.230 nan 0.000 0.412 56 L N 5.965 126.959 121.223 -0.381 0.000 2.265 56 L HA 0.513 4.854 4.340 0.002 0.000 0.288 56 L C -0.675 176.058 176.870 -0.230 0.000 1.058 56 L CA -0.651 53.967 54.840 -0.370 0.000 0.809 56 L CB 1.487 43.145 42.059 -0.667 0.000 1.179 56 L HN 0.346 nan 8.230 nan 0.000 0.429 57 V N 5.487 125.326 119.914 -0.126 0.000 2.357 57 V HA 0.400 4.521 4.120 0.002 0.000 0.284 57 V C -0.001 176.064 176.094 -0.048 0.000 1.018 57 V CA -0.480 61.783 62.300 -0.061 0.000 0.841 57 V CB 1.510 33.306 31.823 -0.046 0.000 0.991 57 V HN 0.466 nan 8.190 nan 0.000 0.437 58 L N 3.949 125.159 121.223 -0.021 0.000 2.331 58 L HA 0.538 4.879 4.340 0.002 0.000 0.275 58 L C 0.097 176.961 176.870 -0.010 0.000 1.022 58 L CA -0.242 54.588 54.840 -0.017 0.000 0.812 58 L CB 1.675 43.726 42.059 -0.014 0.000 1.257 58 L HN 0.639 nan 8.230 nan 0.000 0.435 59 N N 0.693 119.385 118.700 -0.013 0.000 2.479 59 N HA 0.521 5.262 4.740 0.002 0.000 0.285 59 N C -1.437 174.061 175.510 -0.020 0.000 1.075 59 N CA -0.318 52.723 53.050 -0.015 0.000 0.967 59 N CB 1.297 39.772 38.487 -0.019 0.000 1.137 59 N HN 0.273 nan 8.380 nan 0.000 0.472 60 V N 2.395 122.291 119.914 -0.029 0.000 2.409 60 V HA 0.384 4.505 4.120 0.002 0.000 0.291 60 V C -0.370 175.685 176.094 -0.064 0.000 1.020 60 V CA -0.797 61.480 62.300 -0.039 0.000 0.848 60 V CB 1.399 33.200 31.823 -0.037 0.000 0.990 60 V HN 0.747 nan 8.190 nan 0.000 0.430 61 S N 5.174 120.844 115.700 -0.051 0.000 2.489 61 S HA 0.553 5.024 4.470 0.002 0.000 0.277 61 S C -0.324 174.246 174.600 -0.050 0.000 1.230 61 S CA -0.658 57.509 58.200 -0.054 0.000 1.053 61 S CB 0.618 63.801 63.200 -0.029 0.000 0.955 61 S HN 0.654 nan 8.310 nan 0.000 0.488 62 K N 1.807 122.169 120.400 -0.063 0.000 2.427 62 K HA 0.483 4.804 4.320 0.002 0.000 0.252 62 K C -1.123 175.501 176.600 0.040 0.000 0.931 62 K CA -0.762 55.517 56.287 -0.014 0.000 0.793 62 K CB 2.011 34.506 32.500 -0.008 0.000 1.211 62 K HN 0.309 nan 8.250 nan 0.000 0.426 63 V N 4.015 123.950 119.914 0.035 0.000 2.614 63 V HA 0.141 4.262 4.120 0.002 0.000 0.291 63 V C 0.568 176.697 176.094 0.057 0.000 1.049 63 V CA -0.504 61.821 62.300 0.040 0.000 1.038 63 V CB 0.628 32.453 31.823 0.004 0.000 0.980 63 V HN 0.643 nan 8.190 nan 0.000 0.481 64 I N 8.389 129.005 120.570 0.078 0.000 2.662 64 I HA 0.056 4.227 4.170 0.002 0.000 0.285 64 I C -0.748 175.347 176.117 -0.036 0.000 1.161 64 I CA -0.719 60.614 61.300 0.056 0.000 1.415 64 I CB 0.871 38.899 38.000 0.047 0.000 1.385 64 I HN 0.597 nan 8.210 nan 0.000 0.552 65 P HA 0.091 nan 4.420 nan 0.000 0.241 65 P C -0.165 176.989 177.300 -0.242 0.000 1.191 65 P CA 0.496 63.437 63.100 -0.266 0.000 0.771 65 P CB 0.481 31.934 31.700 -0.411 0.000 0.929 66 A N -0.370 122.368 122.820 -0.136 0.000 2.577 66 A HA 0.632 4.953 4.320 0.002 0.000 0.297 66 A C -1.149 176.362 177.584 -0.121 0.000 1.060 66 A CA -0.772 51.206 52.037 -0.097 0.000 0.697 66 A CB 1.486 20.446 19.000 -0.066 0.000 1.281 66 A HN 0.012 nan 8.150 nan 0.000 0.402 67 R N 1.877 122.314 120.500 -0.106 0.000 2.439 67 R HA 0.753 5.094 4.340 0.002 0.000 0.310 67 R C -1.964 174.217 176.300 -0.198 0.000 0.955 67 R CA -0.491 55.514 56.100 -0.158 0.000 0.853 67 R CB 0.828 31.059 30.300 -0.115 0.000 1.171 67 R HN 0.631 nan 8.270 nan 0.000 0.449 68 L N 4.082 125.131 121.223 -0.290 0.000 2.370 68 L HA 0.528 4.869 4.340 0.002 0.000 0.266 68 L C -1.292 175.326 176.870 -0.420 0.000 1.002 68 L CA -0.822 53.884 54.840 -0.224 0.000 0.818 68 L CB 1.886 43.903 42.059 -0.070 0.000 1.325 68 L HN 0.518 nan 8.230 nan 0.000 0.418 69 Y N 0.816 121.127 120.300 0.018 0.000 2.377 69 Y HA 0.828 5.379 4.550 0.002 0.000 0.339 69 Y C 0.285 176.197 175.900 0.020 0.000 1.011 69 Y CA -0.621 57.490 58.100 0.017 0.000 1.093 69 Y CB 2.016 40.485 38.460 0.014 0.000 1.201 69 Y HN 0.682 nan 8.280 nan 0.000 0.455 70 A N 3.311 126.217 122.820 0.142 0.000 2.530 70 A HA 0.966 5.287 4.320 0.002 0.000 0.288 70 A C -1.043 176.584 177.584 0.072 0.000 1.172 70 A CA -1.169 50.918 52.037 0.083 0.000 0.733 70 A CB 1.825 20.849 19.000 0.040 0.000 1.320 70 A HN 0.812 nan 8.150 nan 0.000 0.419 71 R N -0.071 120.455 120.500 0.043 0.000 2.744 71 R HA 0.505 4.845 4.340 0.002 0.000 0.279 71 R C -0.864 175.444 176.300 0.013 0.000 0.977 71 R CA -0.846 55.273 56.100 0.030 0.000 0.906 71 R CB 2.445 32.761 30.300 0.027 0.000 1.197 71 R HN 0.836 nan 8.270 nan 0.000 0.463 77 S N -0.794 114.930 115.700 0.040 0.000 3.312 77 S HA -0.057 4.414 4.470 0.002 0.000 0.667 77 S C -0.559 174.084 174.600 0.072 0.000 0.777 77 S CA 0.843 59.082 58.200 0.066 0.000 1.365 77 S CB -1.183 62.052 63.200 0.058 0.000 1.146 77 S HN 1.678 nan 8.310 nan 0.000 0.726 78 I N 4.182 124.805 120.570 0.089 0.000 2.548 78 I HA 0.368 4.539 4.170 0.002 0.000 0.287 78 I C 0.239 176.383 176.117 0.045 0.000 1.103 78 I CA -0.486 60.847 61.300 0.054 0.000 1.049 78 I CB 1.751 39.759 38.000 0.014 0.000 1.232 78 I HN 0.743 nan 8.210 nan 0.000 0.429 79 E N 6.428 126.630 120.200 0.003 0.000 2.283 79 E HA 0.594 4.945 4.350 0.002 0.000 0.278 79 E C -1.244 175.255 176.600 -0.169 0.000 1.027 79 E CA -0.441 55.852 56.400 -0.177 0.000 0.843 79 E CB 1.418 31.039 29.700 -0.132 0.000 1.062 79 E HN 0.476 nan 8.360 nan 0.000 0.401 80 I N 5.556 125.986 120.570 -0.233 0.000 2.466 80 I HA 0.269 4.440 4.170 0.002 0.000 0.289 80 I C -0.873 175.143 176.117 -0.169 0.000 1.026 80 I CA -0.688 60.525 61.300 -0.145 0.000 1.078 80 I CB 1.398 39.363 38.000 -0.058 0.000 1.249 80 I HN 0.376 nan 8.210 nan 0.000 0.429 81 L N 6.580 127.710 121.223 -0.156 0.000 2.325 81 L HA 0.460 4.800 4.340 0.002 0.000 0.281 81 L C -0.675 176.114 176.870 -0.135 0.000 1.004 81 L CA -0.885 53.860 54.840 -0.157 0.000 0.823 81 L CB 1.588 43.536 42.059 -0.186 0.000 1.236 81 L HN 0.352 nan 8.230 nan 0.000 0.415 82 L N 4.213 125.359 121.223 -0.127 0.000 2.455 82 L HA 0.112 4.453 4.340 0.002 0.000 0.272 82 L C 0.836 177.706 176.870 0.000 0.000 1.174 82 L CA 0.759 55.550 54.840 -0.083 0.000 0.869 82 L CB 0.567 42.413 42.059 -0.356 0.000 1.130 82 L HN 0.556 nan 8.230 nan 0.000 0.474 83 I N 0.722 121.350 120.570 0.097 0.000 3.570 83 I HA 0.234 4.405 4.170 0.002 0.000 0.270 83 I C 0.431 176.626 176.117 0.131 0.000 1.162 83 I CA 0.533 61.767 61.300 -0.111 0.000 1.413 83 I CB 0.136 37.947 38.000 -0.315 0.000 1.437 83 I HN 0.641 nan 8.210 nan 0.000 0.457 84 E N 1.516 121.876 120.200 0.266 0.000 2.321 84 E HA 0.250 4.601 4.350 0.002 0.000 0.281 84 E C -0.738 175.760 176.600 -0.172 0.000 0.910 84 E CA -0.615 55.851 56.400 0.109 0.000 0.770 84 E CB 2.446 32.172 29.700 0.043 0.000 1.225 84 E HN 0.024 nan 8.360 nan 0.000 0.417 85 R N 5.257 125.323 120.500 -0.723 0.000 2.267 85 R HA 0.212 4.553 4.340 0.002 0.000 0.319 85 R C 0.632 176.583 176.300 -0.582 0.000 1.067 85 R CA -0.014 55.312 56.100 -1.290 0.000 0.936 85 R CB 0.483 29.946 30.300 -1.395 0.000 1.006 85 R HN 0.650 nan 8.270 nan 0.000 0.452 86 L N 3.165 124.114 121.223 -0.458 0.000 2.102 86 L HA 0.070 4.411 4.340 0.002 0.000 0.202 86 L C 0.639 177.380 176.870 -0.215 0.000 1.076 86 L CA 1.081 55.778 54.840 -0.237 0.000 0.761 86 L CB -0.139 41.836 42.059 -0.140 0.000 0.921 86 L HN 0.746 nan 8.230 nan 0.000 0.444 87 E N -1.052 119.004 120.200 -0.239 0.000 2.425 87 E HA 0.181 4.532 4.350 0.002 0.000 0.272 87 E C -1.109 175.394 176.600 -0.162 0.000 1.061 87 E CA -0.885 55.415 56.400 -0.167 0.000 0.877 87 E CB 0.890 30.538 29.700 -0.087 0.000 1.590 87 E HN -0.148 nan 8.360 nan 0.000 0.462 88 E N 0.074 120.232 120.200 -0.070 0.000 2.585 88 E HA 0.212 4.563 4.350 0.002 0.000 0.252 88 E C 0.851 177.493 176.600 0.070 0.000 0.981 88 E CA 2.000 58.401 56.400 0.001 0.000 0.943 88 E CB -0.198 29.507 29.700 0.009 0.000 0.923 88 E HN 0.862 nan 8.360 nan 0.000 0.486 89 G N 4.200 113.119 108.800 0.197 0.000 2.162 89 G HA2 -0.263 3.698 3.960 0.002 0.000 0.260 89 G HA3 -0.263 3.698 3.960 0.002 0.000 0.260 89 G C 0.225 175.399 174.900 0.457 0.000 0.976 89 G CA 0.340 45.632 45.100 0.321 0.000 0.655 89 G HN 0.518 nan 8.290 nan 0.000 0.533 90 I N -0.745 120.000 120.570 0.291 0.000 2.439 90 I HA 0.536 4.707 4.170 0.002 0.000 0.283 90 I C -0.732 175.426 176.117 0.069 0.000 1.023 90 I CA -0.834 60.589 61.300 0.206 0.000 1.100 90 I CB 1.035 39.063 38.000 0.047 0.000 1.238 90 I HN 0.041 nan 8.210 nan 0.000 0.445 91 W N 4.831 126.208 121.300 0.128 0.000 2.819 91 W HA 0.464 5.125 4.660 0.002 0.000 0.337 91 W C -0.321 176.226 176.519 0.048 0.000 1.077 91 W CA -0.728 56.681 57.345 0.107 0.000 1.226 91 W CB 1.658 31.233 29.460 0.190 0.000 1.419 91 W HN 0.183 nan 8.180 nan 0.000 0.502 92 K N 2.280 122.804 120.400 0.207 0.000 2.379 92 K HA 0.431 4.752 4.320 0.002 0.000 0.284 92 K C -0.642 176.036 176.600 0.130 0.000 1.044 92 K CA -0.006 56.345 56.287 0.107 0.000 0.974 92 K CB 0.379 32.897 32.500 0.031 0.000 0.962 92 K HN 0.349 nan 8.250 nan 0.000 0.474 93 C N 3.215 122.539 119.300 0.041 0.000 2.712 93 C HA 0.449 4.910 4.460 0.002 0.000 0.308 93 C C -0.393 174.529 174.990 -0.113 0.000 1.201 93 C CA -1.059 57.950 59.018 -0.014 0.000 1.554 93 C CB 0.901 28.656 27.740 0.026 0.000 2.117 93 C HN 0.715 nan 8.230 nan 0.000 0.480 94 L N 2.542 123.646 121.223 -0.199 0.000 2.292 94 L HA 0.674 5.015 4.340 0.002 0.000 0.284 94 L C -0.620 176.146 176.870 -0.175 0.000 1.065 94 L CA -0.221 54.466 54.840 -0.255 0.000 0.806 94 L CB 1.074 42.843 42.059 -0.484 0.000 1.175 94 L HN 0.388 nan 8.230 nan 0.000 0.431 95 V N 4.007 123.844 119.914 -0.129 0.000 2.531 95 V HA 0.511 4.632 4.120 0.002 0.000 0.301 95 V C -0.465 175.593 176.094 -0.061 0.000 1.034 95 V CA -0.710 61.537 62.300 -0.088 0.000 0.865 95 V CB 2.089 33.869 31.823 -0.072 0.000 0.995 95 V HN 0.679 nan 8.190 nan 0.000 0.424 96 R N 5.080 125.556 120.500 -0.040 0.000 2.532 96 R HA 0.581 4.922 4.340 0.002 0.000 0.297 96 R C -2.884 173.426 176.300 0.016 0.000 0.984 96 R CA -1.608 54.489 56.100 -0.004 0.000 0.884 96 R CB 2.495 32.805 30.300 0.017 0.000 1.182 96 R HN 0.443 nan 8.270 nan 0.000 0.442 97 P HA 0.110 nan 4.420 nan 0.000 0.279 97 P C 0.012 177.311 177.300 -0.001 0.000 1.239 97 P CA -0.233 62.876 63.100 0.014 0.000 0.789 97 P CB 1.578 33.290 31.700 0.020 0.000 0.933 98 G N 1.756 110.552 108.800 -0.006 0.000 2.453 98 G HA2 -0.160 3.801 3.960 0.002 0.000 0.215 98 G HA3 -0.160 3.801 3.960 0.002 0.000 0.215 98 G C 1.692 176.583 174.900 -0.014 0.000 1.147 98 G CA 0.872 45.961 45.100 -0.018 0.000 0.802 98 G HN 0.582 nan 8.290 nan 0.000 0.535 99 Q N 0.933 120.730 119.800 -0.005 0.000 2.234 99 Q HA -0.041 4.300 4.340 0.002 0.000 0.206 99 Q C 2.226 178.222 176.000 -0.007 0.000 0.980 99 Q CA 1.802 57.602 55.803 -0.004 0.000 0.869 99 Q CB -0.702 nan 28.738 nan 0.000 0.912 99 Q HN 0.602 nan 8.270 nan 0.000 0.436 100 K N -0.530 119.866 120.400 -0.007 0.000 2.459 100 K HA 0.216 4.537 4.320 0.002 0.000 0.193 100 K C -0.236 176.354 176.600 -0.016 0.000 1.030 100 K CA 0.178 56.460 56.287 -0.008 0.000 1.026 100 K CB 0.638 33.136 32.500 -0.003 0.000 0.809 100 K HN 0.320 nan 8.250 nan 0.000 0.504 101 V N 1.988 121.889 119.914 -0.022 0.000 2.350 101 V HA 0.136 4.257 4.120 0.002 0.000 0.285 101 V C -0.299 175.774 176.094 -0.034 0.000 1.014 101 V CA -0.764 61.517 62.300 -0.033 0.000 0.831 101 V CB 1.235 33.032 31.823 -0.043 0.000 1.000 101 V HN -0.073 nan 8.190 nan 0.000 0.433 102 K N 2.532 122.913 120.400 -0.033 0.000 2.346 102 K HA 0.560 4.881 4.320 0.002 0.000 0.238 102 K C -0.260 176.318 176.600 -0.036 0.000 1.039 102 K CA -1.288 54.981 56.287 -0.030 0.000 0.861 102 K CB 2.101 34.587 32.500 -0.023 0.000 1.278 102 K HN 0.753 nan 8.250 nan 0.000 0.460 103 K N 0.223 120.603 120.400 -0.033 0.000 2.491 103 K HA 0.113 4.434 4.320 0.002 0.000 0.279 103 K C 1.079 177.659 176.600 -0.034 0.000 1.026 103 K CA 1.741 58.008 56.287 -0.034 0.000 1.070 103 K CB -0.533 31.950 32.500 -0.028 0.000 0.887 103 K HN 0.879 nan 8.250 nan 0.000 0.481 104 G N 2.534 111.310 108.800 -0.040 0.000 2.217 104 G HA2 -0.263 3.698 3.960 0.002 0.000 0.246 104 G HA3 -0.263 3.698 3.960 0.002 0.000 0.246 104 G C 0.154 175.030 174.900 -0.040 0.000 0.990 104 G CA 0.300 45.377 45.100 -0.037 0.000 0.627 104 G HN 0.681 nan 8.290 nan 0.000 0.522 105 T N 1.934 116.462 114.554 -0.043 0.000 2.831 105 T HA 0.419 4.770 4.350 0.002 0.000 0.291 105 T C 0.131 174.796 174.700 -0.058 0.000 0.981 105 T CA 0.941 63.014 62.100 -0.045 0.000 1.174 105 T CB 1.278 70.119 68.868 -0.044 0.000 0.929 105 T HN 0.568 nan 8.240 nan 0.000 0.532 106 E N 3.487 123.658 120.200 -0.048 0.000 2.242 106 E HA 0.602 4.953 4.350 0.002 0.000 0.275 106 E C -0.745 175.827 176.600 -0.048 0.000 1.002 106 E CA -0.753 55.614 56.400 -0.054 0.000 0.841 106 E CB 0.727 30.403 29.700 -0.039 0.000 1.109 106 E HN 0.571 nan 8.360 nan 0.000 0.394 107 L N 2.582 123.771 121.223 -0.057 0.000 2.470 107 L HA 0.569 4.910 4.340 0.002 0.000 0.268 107 L C -0.821 176.037 176.870 -0.020 0.000 0.964 107 L CA -1.063 53.754 54.840 -0.039 0.000 0.839 107 L CB 2.369 44.394 42.059 -0.058 0.000 1.276 107 L HN 0.380 nan 8.230 nan 0.000 0.403 108 V N 3.568 123.484 119.914 0.003 0.000 2.427 108 V HA 0.324 4.445 4.120 0.002 0.000 0.286 108 V C 0.604 176.721 176.094 0.039 0.000 1.034 108 V CA -0.160 62.152 62.300 0.020 0.000 0.893 108 V CB 1.866 33.699 31.823 0.017 0.000 0.982 108 V HN 0.621 nan 8.190 nan 0.000 0.452 109 I N 1.818 122.421 120.570 0.056 0.000 2.834 109 I HA 0.197 4.368 4.170 0.002 0.000 0.239 109 I C 0.595 176.743 176.117 0.053 0.000 1.073 109 I CA 1.091 62.432 61.300 0.068 0.000 1.459 109 I CB 0.103 38.153 38.000 0.084 0.000 1.288 109 I HN 0.582 nan 8.210 nan 0.000 0.455 110 D N -0.639 119.787 120.400 0.043 0.000 2.553 110 D HA 0.214 4.855 4.640 0.002 0.000 0.249 110 D C 0.847 177.162 176.300 0.026 0.000 1.062 110 D CA -0.475 53.543 54.000 0.030 0.000 1.085 110 D CB 0.773 41.587 40.800 0.024 0.000 1.350 110 D HN 0.026 nan 8.370 nan 0.000 0.575 111 E N -0.126 120.085 120.200 0.019 0.000 2.130 111 E HA -0.179 4.172 4.350 0.002 0.000 0.196 111 E C 0.399 177.009 176.600 0.016 0.000 0.998 111 E CA 1.104 57.513 56.400 0.015 0.000 0.806 111 E CB 0.086 29.793 29.700 0.011 0.000 0.738 111 E HN 0.322 nan 8.360 nan 0.000 0.459 112 D N -0.145 120.264 120.400 0.015 0.000 2.363 112 D HA 0.045 4.686 4.640 0.002 0.000 0.220 112 D C 0.068 176.380 176.300 0.020 0.000 0.994 112 D CA 0.484 54.491 54.000 0.013 0.000 0.890 112 D CB 0.304 41.108 40.800 0.006 0.000 0.906 112 D HN 0.008 nan 8.370 nan 0.000 0.530 113 L N -0.599 120.643 121.223 0.033 0.000 2.588 113 L HA 0.354 4.695 4.340 0.002 0.000 0.263 113 L C -1.266 175.653 176.870 0.081 0.000 0.935 113 L CA -0.335 54.542 54.840 0.061 0.000 0.891 113 L CB 2.121 44.212 42.059 0.053 0.000 1.318 113 L HN -0.252 nan 8.230 nan 0.000 0.409 114 S N 3.245 119.002 115.700 0.094 0.000 2.667 114 S HA 1.033 5.504 4.470 0.002 0.000 0.292 114 S C -1.227 173.386 174.600 0.021 0.000 1.126 114 S CA 0.192 58.421 58.200 0.049 0.000 0.881 114 S CB 1.848 65.059 63.200 0.018 0.000 1.132 114 S HN 1.280 nan 8.310 nan 0.000 0.492 115 A N 1.067 123.822 122.820 -0.109 0.000 2.587 115 A HA 0.822 5.143 4.320 0.002 0.000 0.293 115 A C -1.329 176.123 177.584 -0.220 0.000 1.087 115 A CA -0.606 51.240 52.037 -0.317 0.000 0.692 115 A CB 1.577 20.128 19.000 -0.749 0.000 1.291 115 A HN 1.167 nan 8.150 nan 0.000 0.407 116 V N 0.517 120.298 119.914 -0.221 0.000 2.680 116 V HA 0.556 4.677 4.120 0.002 0.000 0.309 116 V C -0.323 175.674 176.094 -0.162 0.000 1.052 116 V CA -0.635 61.576 62.300 -0.148 0.000 0.908 116 V CB 1.444 33.212 31.823 -0.091 0.000 1.001 116 V HN 1.395 nan 8.190 nan 0.000 0.431 117 C N 6.664 125.891 119.300 -0.122 0.000 2.394 117 C HA 0.411 4.872 4.460 0.002 0.000 0.362 117 C C 1.460 176.406 174.990 -0.074 0.000 1.268 117 C CA -0.416 58.539 59.018 -0.105 0.000 1.828 117 C CB -0.972 26.716 27.740 -0.085 0.000 2.442 117 C HN 0.940 nan 8.230 nan 0.000 0.549 118 L N 5.581 126.764 121.223 -0.066 0.000 2.509 118 L HA 0.333 4.674 4.340 0.002 0.000 0.222 118 L C 1.459 178.306 176.870 -0.038 0.000 1.123 118 L CA 0.882 55.694 54.840 -0.046 0.000 0.856 118 L CB -0.811 41.225 42.059 -0.039 0.000 0.985 118 L HN 1.059 nan 8.230 nan 0.000 0.456 119 G N 0.120 108.895 108.800 -0.041 0.000 2.302 119 G HA2 0.033 3.994 3.960 0.002 0.000 0.276 119 G HA3 0.033 3.994 3.960 0.002 0.000 0.276 119 G C -1.233 173.645 174.900 -0.036 0.000 1.316 119 G CA -0.946 44.133 45.100 -0.035 0.000 0.988 119 G HN -0.001 nan 8.290 nan 0.000 0.479 120 R N -0.496 119.985 120.500 -0.032 0.000 2.670 120 R HA 0.629 4.970 4.340 0.002 0.000 0.289 120 R C 0.628 176.908 176.300 -0.033 0.000 0.965 120 R CA -0.117 55.962 56.100 -0.034 0.000 0.899 120 R CB 1.973 32.254 30.300 -0.033 0.000 1.173 120 R HN 0.922 nan 8.270 nan 0.000 0.456 121 G N 0.250 109.030 108.800 -0.035 0.000 2.557 121 G HA2 0.058 4.019 3.960 0.002 0.000 0.292 121 G HA3 0.058 4.019 3.960 0.002 0.000 0.292 121 G C 0.241 175.115 174.900 -0.043 0.000 1.237 121 G CA -0.429 44.649 45.100 -0.036 0.000 0.978 121 G HN 0.692 nan 8.290 nan 0.000 0.498 122 E N -0.283 119.886 120.200 -0.051 0.000 2.204 122 E HA -0.127 4.224 4.350 0.002 0.000 0.194 122 E C 1.475 178.020 176.600 -0.091 0.000 0.989 122 E CA 1.262 57.620 56.400 -0.071 0.000 0.824 122 E CB 0.109 29.758 29.700 -0.084 0.000 0.756 122 E HN 0.638 nan 8.360 nan 0.000 0.477 123 D N -0.875 119.479 120.400 -0.076 0.000 2.349 123 D HA 0.024 4.665 4.640 0.002 0.000 0.224 123 D C 1.321 177.594 176.300 -0.044 0.000 1.029 123 D CA 0.744 54.704 54.000 -0.066 0.000 0.879 123 D CB 0.252 41.035 40.800 -0.029 0.000 0.906 123 D HN 0.198 nan 8.370 nan 0.000 0.528 124 G N -0.004 108.769 108.800 -0.045 0.000 2.217 124 G HA2 -0.286 3.675 3.960 0.002 0.000 0.246 124 G HA3 -0.286 3.675 3.960 0.002 0.000 0.246 124 G C 0.587 175.456 174.900 -0.050 0.000 0.990 124 G CA 0.394 45.471 45.100 -0.039 0.000 0.627 124 G HN 0.772 nan 8.290 nan 0.000 0.522 125 T N -0.729 113.789 114.554 -0.060 0.000 2.856 125 T HA 0.596 4.947 4.350 0.002 0.000 0.306 125 T C 0.383 175.050 174.700 -0.054 0.000 1.062 125 T CA 0.006 62.063 62.100 -0.072 0.000 1.083 125 T CB 1.582 70.403 68.868 -0.077 0.000 0.984 125 T HN 0.385 nan 8.240 nan 0.000 0.542 126 R N 0.706 121.172 120.500 -0.057 0.000 2.349 126 R HA 0.549 4.890 4.340 0.002 0.000 0.299 126 R C -0.582 175.699 176.300 -0.031 0.000 1.027 126 R CA -0.692 55.379 56.100 -0.048 0.000 0.958 126 R CB 0.367 30.631 30.300 -0.059 0.000 1.047 126 R HN 0.586 nan 8.270 nan 0.000 0.468 127 I N 4.027 124.579 120.570 -0.029 0.000 2.315 127 I HA 0.207 4.378 4.170 0.002 0.000 0.291 127 I C -0.798 175.293 176.117 -0.044 0.000 1.006 127 I CA -0.197 61.097 61.300 -0.011 0.000 1.265 127 I CB 0.881 38.873 38.000 -0.013 0.000 1.387 127 I HN 0.219 nan 8.210 nan 0.000 0.475 128 L N 7.195 128.393 121.223 -0.042 0.000 2.313 128 L HA 0.449 4.790 4.340 0.002 0.000 0.283 128 L C 0.016 176.778 176.870 -0.179 0.000 1.013 128 L CA -0.575 54.134 54.840 -0.217 0.000 0.816 128 L CB 1.324 43.124 42.059 -0.431 0.000 1.236 128 L HN 0.452 nan 8.230 nan 0.000 0.419 129 K N 3.495 123.776 120.400 -0.198 0.000 2.234 129 K HA 0.458 4.779 4.320 0.002 0.000 0.277 129 K C -0.959 175.530 176.600 -0.184 0.000 1.038 129 K CA -0.398 55.843 56.287 -0.076 0.000 0.888 129 K CB 0.533 33.014 32.500 -0.032 0.000 1.091 129 K HN 0.245 nan 8.250 nan 0.000 0.467 130 F N 2.017 121.988 119.950 0.035 0.000 2.370 130 F HA 0.226 4.754 4.527 0.002 0.000 0.324 130 F C 0.504 176.303 175.800 -0.002 0.000 1.116 130 F CA -0.127 57.874 58.000 0.003 0.000 1.123 130 F CB 1.357 40.346 39.000 -0.018 0.000 1.238 130 F HN 0.462 nan 8.300 nan 0.000 0.536 131 Q N 4.299 124.202 119.800 0.173 0.000 2.337 131 Q HA 0.352 4.692 4.340 0.002 0.000 0.260 131 Q C -2.827 173.222 176.000 0.082 0.000 0.982 131 Q CA -2.097 53.759 55.803 0.089 0.000 0.734 131 Q CB 1.855 30.616 28.738 0.040 0.000 1.272 131 Q HN 0.212 nan 8.270 nan 0.000 0.461 132 P HA 0.056 nan 4.420 nan 0.000 0.276 132 P C -0.962 176.384 177.300 0.078 0.000 1.252 132 P CA -0.241 62.891 63.100 0.053 0.000 0.802 132 P CB 0.832 32.546 31.700 0.023 0.000 1.035 133 Q N 1.040 120.881 119.800 0.069 0.000 2.534 133 Q HA 0.243 4.584 4.340 0.002 0.000 0.223 133 Q C -0.509 175.512 176.000 0.034 0.000 1.239 133 Q CA 0.373 56.225 55.803 0.082 0.000 0.936 133 Q CB -0.135 28.648 28.738 0.076 0.000 1.457 133 Q HN 0.317 nan 8.270 nan 0.000 0.547 134 D N 1.750 122.146 120.400 -0.006 0.000 2.318 134 D HA 0.061 4.702 4.640 0.002 0.000 0.233 134 D C -0.425 175.764 176.300 -0.185 0.000 1.348 134 D CA -0.308 53.653 54.000 -0.064 0.000 0.983 134 D CB 1.041 41.808 40.800 -0.055 0.000 1.416 134 D HN 0.152 nan 8.370 nan 0.000 0.558 135 D N 0.910 121.188 120.400 -0.203 0.000 2.144 135 D HA -0.123 4.518 4.640 0.002 0.000 0.199 135 D C 2.043 177.885 176.300 -0.764 0.000 0.984 135 D CA 0.783 54.475 54.000 -0.514 0.000 0.834 135 D CB 0.373 41.008 40.800 -0.275 0.000 0.955 135 D HN 0.158 nan 8.370 nan 0.000 0.465 136 R N 0.017 120.329 120.500 -0.313 0.000 2.083 136 R HA -0.096 4.245 4.340 0.002 0.000 0.237 136 R C 2.306 178.517 176.300 -0.149 0.000 1.137 136 R CA 0.805 56.828 56.100 -0.128 0.000 0.951 136 R CB -1.306 28.982 30.300 -0.020 0.000 0.851 136 R HN 0.278 nan 8.270 nan 0.000 0.434 137 L N 0.781 121.904 121.223 -0.168 0.000 2.012 137 L HA -0.054 4.287 4.340 0.002 0.000 0.210 137 L C 2.176 178.915 176.870 -0.218 0.000 1.073 137 L CA 1.807 56.561 54.840 -0.144 0.000 0.748 137 L CB -0.626 41.364 42.059 -0.115 0.000 0.891 137 L HN 0.267 nan 8.230 nan 0.000 0.431 138 I N -1.244 119.081 120.570 -0.408 0.000 2.163 138 I HA -0.364 3.807 4.170 0.002 0.000 0.243 138 I C 2.312 178.220 176.117 -0.349 0.000 1.085 138 I CA 1.803 62.775 61.300 -0.547 0.000 1.347 138 I CB -0.458 36.939 38.000 -1.006 0.000 1.044 138 I HN 0.204 nan 8.210 nan 0.000 0.408 139 F N 0.766 120.562 119.950 -0.257 0.000 2.186 139 F HA -0.176 4.352 4.527 0.001 0.000 0.299 139 F C 2.566 178.290 175.800 -0.127 0.000 1.090 139 F CA 0.695 58.578 58.000 -0.196 0.000 1.307 139 F CB -0.374 38.544 39.000 -0.138 0.000 1.019 139 F HN 0.067 nan 8.300 nan 0.000 0.489 140 E N 0.458 120.697 120.200 0.066 0.000 2.049 140 E HA -0.208 4.143 4.350 0.002 0.000 0.198 140 E C 2.191 178.795 176.600 0.006 0.000 1.007 140 E CA 1.690 58.106 56.400 0.027 0.000 0.809 140 E CB -0.166 29.534 29.700 0.001 0.000 0.749 140 E HN 0.133 nan 8.360 nan 0.000 0.450 141 K N -0.128 120.256 120.400 -0.027 0.000 2.439 141 K HA 0.056 4.377 4.320 0.002 0.000 0.197 141 K C 0.670 177.266 176.600 -0.006 0.000 1.041 141 K CA 0.652 56.928 56.287 -0.019 0.000 0.970 141 K CB 0.288 32.764 32.500 -0.038 0.000 0.773 141 K HN 0.336 nan 8.250 nan 0.000 0.479 175 A N 1.818 124.620 122.820 -0.030 0.000 1.917 175 A HA 0.272 4.593 4.320 0.002 0.000 0.219 175 A C 2.459 180.147 177.584 0.174 0.000 1.182 175 A CA 2.220 54.310 52.037 0.088 0.000 0.633 175 A CB -1.560 17.492 19.000 0.087 0.000 0.819 175 A HN 0.950 nan 8.150 nan 0.000 0.448 176 G N -0.569 108.325 108.800 0.156 0.000 2.498 176 G HA2 -0.059 3.902 3.960 0.002 0.000 0.219 176 G HA3 -0.059 3.902 3.960 0.002 0.000 0.219 176 G C 1.313 176.355 174.900 0.237 0.000 1.119 176 G CA 0.785 46.059 45.100 0.290 0.000 0.766 176 G HN 0.479 nan 8.290 nan 0.000 0.552 177 L N -0.026 121.193 121.223 -0.006 0.000 2.465 177 L HA 0.019 4.360 4.340 0.002 0.000 0.224 177 L C 2.283 179.004 176.870 -0.249 0.000 1.145 177 L CA 0.312 55.085 54.840 -0.112 0.000 0.834 177 L CB -0.482 41.468 42.059 -0.183 0.000 0.944 177 L HN 0.280 nan 8.230 nan 0.000 0.451 178 H N -0.297 118.557 119.070 -0.360 0.000 2.491 178 H HA -0.011 4.545 4.556 0.001 0.000 0.290 178 H C 0.414 175.323 175.328 -0.699 0.000 1.050 178 H CA 0.478 56.026 56.048 -0.834 0.000 1.309 178 H CB -0.110 28.506 29.762 -1.911 0.000 1.392 178 H HN 0.168 nan 8.280 nan 0.000 0.554 179 F N 1.908 121.793 119.950 -0.108 0.000 2.495 179 F HA 0.072 4.600 4.527 0.001 0.000 0.365 179 F C 1.259 177.083 175.800 0.040 0.000 1.090 179 F CA -0.252 57.806 58.000 0.098 0.000 1.235 179 F CB 0.767 39.870 39.000 0.172 0.000 1.119 179 F HN -0.113 nan 8.300 nan 0.000 0.562 180 T N 0.632 115.324 114.554 0.230 0.000 2.944 180 T HA 0.351 4.702 4.350 0.002 0.000 0.284 180 T C -2.069 172.710 174.700 0.132 0.000 1.010 180 T CA -2.193 59.987 62.100 0.132 0.000 1.025 180 T CB 1.822 70.746 68.868 0.093 0.000 1.079 180 T HN 0.198 nan 8.240 nan 0.000 0.516 181 P HA -0.134 nan 4.420 nan 0.000 0.216 181 P C 1.404 178.732 177.300 0.047 0.000 1.150 181 P CA 1.141 64.262 63.100 0.034 0.000 0.843 181 P CB 0.142 31.850 31.700 0.013 0.000 0.787 182 E N -0.713 119.525 120.200 0.063 0.000 2.051 182 E HA -0.195 4.156 4.350 0.002 0.000 0.192 182 E C 1.870 178.529 176.600 0.099 0.000 0.991 182 E CA 0.830 57.270 56.400 0.066 0.000 0.799 182 E CB -0.598 29.139 29.700 0.060 0.000 0.748 182 E HN 0.007 nan 8.360 nan 0.000 0.449 183 L N 0.941 122.253 121.223 0.148 0.000 2.056 183 L HA -0.087 4.254 4.340 0.002 0.000 0.207 183 L C 2.122 179.143 176.870 0.251 0.000 1.078 183 L CA 1.486 56.452 54.840 0.210 0.000 0.749 183 L CB -0.361 41.868 42.059 0.283 0.000 0.901 183 L HN 0.263 nan 8.230 nan 0.000 0.433 184 I N -0.599 120.109 120.570 0.230 0.000 2.208 184 I HA -0.247 3.924 4.170 0.002 0.000 0.245 184 I C 2.497 178.661 176.117 0.078 0.000 1.097 184 I CA 1.046 62.435 61.300 0.149 0.000 1.363 184 I CB -0.360 37.591 38.000 -0.081 0.000 1.051 184 I HN 0.305 nan 8.210 nan 0.000 0.413 185 E N 1.165 121.394 120.200 0.047 0.000 2.077 185 E HA -0.217 4.134 4.350 0.002 0.000 0.193 185 E C 2.148 178.794 176.600 0.076 0.000 0.989 185 E CA 1.343 57.764 56.400 0.036 0.000 0.800 185 E CB -0.083 29.631 29.700 0.023 0.000 0.746 185 E HN 0.448 nan 8.360 nan 0.000 0.452 186 K N 0.159 120.617 120.400 0.097 0.000 2.057 186 K HA -0.083 4.238 4.320 0.002 0.000 0.207 186 K C 2.413 179.086 176.600 0.121 0.000 1.049 186 K CA 0.854 57.198 56.287 0.095 0.000 0.931 186 K CB -0.193 32.362 32.500 0.093 0.000 0.714 186 K HN 0.102 nan 8.250 nan 0.000 0.440 187 L N 1.144 122.477 121.223 0.184 0.000 2.046 187 L HA -0.208 4.133 4.340 0.002 0.000 0.208 187 L C 2.324 179.324 176.870 0.216 0.000 1.077 187 L CA 1.441 56.410 54.840 0.215 0.000 0.747 187 L CB -0.320 41.940 42.059 0.336 0.000 0.896 187 L HN 0.116 nan 8.230 nan 0.000 0.432 188 K N 0.100 120.649 120.400 0.248 0.000 2.097 188 K HA -0.164 4.157 4.320 0.002 0.000 0.205 188 K C 2.127 178.792 176.600 0.109 0.000 1.050 188 K CA 1.204 57.610 56.287 0.197 0.000 0.938 188 K CB -0.031 32.542 32.500 0.123 0.000 0.718 188 K HN 0.245 nan 8.250 nan 0.000 0.442 189 K N 0.890 121.342 120.400 0.085 0.000 2.148 189 K HA -0.141 4.180 4.320 0.002 0.000 0.204 189 K C 1.968 178.599 176.600 0.052 0.000 1.050 189 K CA 0.995 57.317 56.287 0.057 0.000 0.942 189 K CB 0.038 32.566 32.500 0.047 0.000 0.724 189 K HN 0.023 nan 8.250 nan 0.000 0.446 190 K N -0.224 120.212 120.400 0.061 0.000 2.365 190 K HA -0.095 4.226 4.320 0.002 0.000 0.199 190 K C 0.741 177.365 176.600 0.040 0.000 1.045 190 K CA 1.022 57.336 56.287 0.045 0.000 0.962 190 K CB 0.250 32.776 32.500 0.044 0.000 0.759 190 K HN 0.311 nan 8.250 nan 0.000 0.469 191 G N 0.124 108.956 108.800 0.053 0.000 2.163 191 G HA2 -0.186 3.775 3.960 0.002 0.000 0.213 191 G HA3 -0.186 3.775 3.960 0.002 0.000 0.213 191 G C -0.153 174.767 174.900 0.034 0.000 0.991 191 G CA 0.012 45.137 45.100 0.042 0.000 0.653 191 G HN 0.123 nan 8.290 nan 0.000 0.518 192 V N 1.656 121.593 119.914 0.038 0.000 2.572 192 V HA 0.380 4.501 4.120 0.002 0.000 0.291 192 V C 0.795 176.884 176.094 -0.008 0.000 1.039 192 V CA 0.286 62.569 62.300 -0.028 0.000 1.055 192 V CB 1.363 33.142 31.823 -0.073 0.000 0.969 192 V HN 0.482 nan 8.190 nan 0.000 0.482 193 Q N 2.801 122.551 119.800 -0.084 0.000 2.204 193 Q HA 0.657 4.998 4.340 0.002 0.000 0.254 193 Q C -1.446 174.429 176.000 -0.209 0.000 0.981 193 Q CA -0.442 55.361 55.803 0.001 0.000 0.897 193 Q CB 2.085 30.832 28.738 0.015 0.000 1.273 193 Q HN 0.622 nan 8.270 nan 0.000 0.464 194 F N -0.100 119.830 119.950 -0.034 0.000 2.576 194 F HA 0.766 5.295 4.527 0.002 0.000 0.313 194 F C -0.221 175.555 175.800 -0.040 0.000 1.078 194 F CA -0.622 57.344 58.000 -0.056 0.000 0.921 194 F CB 2.133 41.088 39.000 -0.074 0.000 1.232 194 F HN 0.590 nan 8.300 nan 0.000 0.459 195 A N 1.576 124.468 122.820 0.120 0.000 2.593 195 A HA 0.765 5.086 4.320 0.002 0.000 0.290 195 A C -1.692 175.927 177.584 0.058 0.000 1.126 195 A CA -0.686 51.396 52.037 0.075 0.000 0.695 195 A CB 2.020 21.044 19.000 0.040 0.000 1.290 195 A HN 0.722 nan 8.150 nan 0.000 0.414 196 E N -0.185 120.042 120.200 0.046 0.000 2.248 196 E HA 0.595 4.945 4.350 0.002 0.000 0.267 196 E C -1.055 175.567 176.600 0.036 0.000 0.877 196 E CA -0.730 55.690 56.400 0.033 0.000 0.759 196 E CB 2.080 31.797 29.700 0.028 0.000 1.182 196 E HN 0.867 nan 8.360 nan 0.000 0.418 197 V N 0.524 120.453 119.914 0.026 0.000 2.881 197 V HA 0.757 4.878 4.120 0.002 0.000 0.316 197 V C -0.534 175.573 176.094 0.023 0.000 1.070 197 V CA -0.694 61.632 62.300 0.043 0.000 0.976 197 V CB 1.662 33.505 31.823 0.034 0.000 1.038 197 V HN 0.399 nan 8.190 nan 0.000 0.446 198 V N 3.315 123.249 119.914 0.034 0.000 2.769 198 V HA 0.586 4.707 4.120 0.002 0.000 0.312 198 V C -0.661 175.396 176.094 -0.062 0.000 1.061 198 V CA -0.554 61.697 62.300 -0.081 0.000 0.931 198 V CB 1.658 33.356 31.823 -0.207 0.000 1.010 198 V HN 0.847 nan 8.190 nan 0.000 0.433 199 L N 4.141 125.289 121.223 -0.125 0.000 2.316 199 L HA 0.539 4.879 4.340 0.002 0.000 0.280 199 L C -0.400 176.405 176.870 -0.109 0.000 1.006 199 L CA -0.024 54.796 54.840 -0.033 0.000 0.836 199 L CB 0.880 42.946 42.059 0.010 0.000 1.221 199 L HN 0.621 nan 8.230 nan 0.000 0.418 200 H N 4.971 124.123 119.070 0.137 0.000 2.552 200 H HA 0.521 5.078 4.556 0.002 0.000 0.311 200 H C -0.080 175.336 175.328 0.147 0.000 1.071 200 H CA -0.325 55.808 56.048 0.142 0.000 1.307 200 H CB 1.445 31.309 29.762 0.170 0.000 1.416 200 H HN 0.527 nan 8.280 nan 0.000 0.464 221 E N 3.333 123.247 120.200 -0.476 0.000 7.334 221 E HA -0.114 4.237 4.350 0.002 0.000 0.208 221 E C -1.360 174.999 176.600 -0.401 0.000 0.948 221 E CA 0.559 56.634 56.400 -0.541 0.000 1.626 221 E CB -0.257 29.091 29.700 -0.586 0.000 0.908 221 E HN 0.730 nan 8.360 nan 0.000 0.271 222 E N 2.338 122.227 120.200 -0.519 0.000 2.263 222 E HA 0.492 4.843 4.350 0.002 0.000 0.268 222 E C -1.000 175.315 176.600 -0.475 0.000 0.884 222 E CA -0.530 55.686 56.400 -0.307 0.000 0.766 222 E CB 1.284 30.910 29.700 -0.123 0.000 1.196 222 E HN 0.121 nan 8.360 nan 0.000 0.416 223 F N 2.210 122.197 119.950 0.061 0.000 2.482 223 F HA 0.330 4.857 4.527 0.001 0.000 0.331 223 F C -0.092 175.771 175.800 0.105 0.000 1.115 223 F CA -1.196 56.816 58.000 0.020 0.000 0.955 223 F CB 0.786 39.765 39.000 -0.034 0.000 1.136 223 F HN 0.395 nan 8.300 nan 0.000 0.452 224 Y N 0.328 120.788 120.300 0.266 0.000 2.316 224 Y HA 0.621 5.172 4.550 0.001 0.000 0.324 224 Y C -0.539 175.522 175.900 0.269 0.000 1.267 224 Y CA -1.259 56.961 58.100 0.199 0.000 1.311 224 Y CB 0.649 39.172 38.460 0.106 0.000 1.267 224 Y HN 0.665 nan 8.280 nan 0.000 0.516 225 Q N 1.636 121.687 119.800 0.418 0.000 2.285 225 Q HA 0.606 4.946 4.340 0.002 0.000 0.269 225 Q C -2.298 173.904 176.000 0.335 0.000 1.030 225 Q CA -0.859 55.161 55.803 0.361 0.000 0.788 225 Q CB 2.244 31.207 28.738 0.375 0.000 1.266 225 Q HN 0.802 nan 8.270 nan 0.000 0.438 226 V N 6.515 126.646 119.914 0.362 0.000 2.293 226 V HA 0.418 4.539 4.120 0.002 0.000 0.275 226 V C -2.131 174.112 176.094 0.247 0.000 1.021 226 V CA -1.480 60.981 62.300 0.267 0.000 0.815 226 V CB 0.842 32.814 31.823 0.248 0.000 1.025 226 V HN 0.712 nan 8.190 nan 0.000 0.448 227 P HA 0.234 nan 4.420 nan 0.000 0.274 227 P C 0.674 178.040 177.300 0.110 0.000 1.246 227 P CA -0.392 62.783 63.100 0.126 0.000 0.795 227 P CB 1.453 33.211 31.700 0.096 0.000 1.006 228 K N 0.388 120.833 120.400 0.074 0.000 2.089 228 K HA -0.234 4.087 4.320 0.002 0.000 0.210 228 K C 1.999 178.633 176.600 0.057 0.000 1.048 228 K CA 1.921 58.241 56.287 0.056 0.000 0.926 228 K CB -0.154 32.363 32.500 0.027 0.000 0.714 228 K HN 0.569 nan 8.250 nan 0.000 0.448 229 E N -0.120 120.111 120.200 0.051 0.000 2.106 229 E HA -0.142 4.209 4.350 0.002 0.000 0.192 229 E C 1.516 178.148 176.600 0.054 0.000 0.984 229 E CA 1.316 57.743 56.400 0.045 0.000 0.806 229 E CB 0.198 29.921 29.700 0.038 0.000 0.750 229 E HN 0.229 nan 8.360 nan 0.000 0.458 230 T N 0.301 114.895 114.554 0.066 0.000 2.812 230 T HA -0.094 4.257 4.350 0.002 0.000 0.264 230 T C 1.928 176.674 174.700 0.076 0.000 1.042 230 T CA 1.108 63.249 62.100 0.067 0.000 1.140 230 T CB -0.114 68.798 68.868 0.074 0.000 0.870 230 T HN 0.021 nan 8.240 nan 0.000 0.445 231 V N 1.671 121.648 119.914 0.106 0.000 2.332 231 V HA -0.211 3.910 4.120 0.002 0.000 0.248 231 V C 2.607 178.751 176.094 0.083 0.000 1.055 231 V CA 1.822 64.197 62.300 0.125 0.000 1.038 231 V CB -0.636 31.293 31.823 0.177 0.000 0.651 231 V HN 0.372 nan 8.190 nan 0.000 0.450 232 R N 0.235 120.774 120.500 0.065 0.000 2.073 232 R HA -0.177 4.164 4.340 0.002 0.000 0.234 232 R C 2.433 178.756 176.300 0.040 0.000 1.134 232 R CA 1.765 57.893 56.100 0.047 0.000 0.952 232 R CB -0.186 30.136 30.300 0.038 0.000 0.850 232 R HN 0.455 nan 8.270 nan 0.000 0.433 233 K N 0.348 120.771 120.400 0.038 0.000 2.097 233 K HA -0.114 4.207 4.320 0.002 0.000 0.206 233 K C 2.172 178.787 176.600 0.024 0.000 1.049 233 K CA 1.304 57.608 56.287 0.029 0.000 0.933 233 K CB -0.137 32.380 32.500 0.028 0.000 0.717 233 K HN 0.207 nan 8.250 nan 0.000 0.442 234 L N 0.577 121.818 121.223 0.031 0.000 1.989 234 L HA -0.249 4.092 4.340 0.002 0.000 0.211 234 L C 2.568 179.455 176.870 0.028 0.000 1.071 234 L CA 1.540 56.396 54.840 0.026 0.000 0.749 234 L CB -0.409 41.670 42.059 0.033 0.000 0.890 234 L HN 0.166 nan 8.230 nan 0.000 0.431 235 R N -0.177 120.345 120.500 0.036 0.000 2.073 235 R HA -0.164 4.177 4.340 0.002 0.000 0.234 235 R C 2.244 178.559 176.300 0.025 0.000 1.134 235 R CA 1.510 57.631 56.100 0.034 0.000 0.952 235 R CB -0.297 30.027 30.300 0.040 0.000 0.850 235 R HN 0.417 nan 8.270 nan 0.000 0.433 236 E N -0.355 119.859 120.200 0.023 0.000 2.058 236 E HA -0.181 4.169 4.350 0.002 0.000 0.194 236 E C 1.967 178.575 176.600 0.014 0.000 0.997 236 E CA 1.857 58.268 56.400 0.018 0.000 0.801 236 E CB -0.077 29.634 29.700 0.018 0.000 0.746 236 E HN 0.309 nan 8.360 nan 0.000 0.450 237 T N 0.755 115.316 114.554 0.012 0.000 2.684 237 T HA -0.148 4.203 4.350 0.002 0.000 0.267 237 T C 1.808 176.513 174.700 0.009 0.000 1.036 237 T CA 0.889 62.993 62.100 0.006 0.000 1.148 237 T CB -0.092 68.775 68.868 -0.001 0.000 0.863 237 T HN 0.065 nan 8.240 nan 0.000 0.436 238 R N 0.947 121.455 120.500 0.014 0.000 2.081 238 R HA -0.053 4.288 4.340 0.002 0.000 0.235 238 R C 2.446 178.754 176.300 0.014 0.000 1.131 238 R CA 1.322 57.432 56.100 0.016 0.000 0.960 238 R CB -0.399 29.913 30.300 0.020 0.000 0.856 238 R HN 0.596 nan 8.270 nan 0.000 0.436 239 E N 0.132 120.340 120.200 0.014 0.000 2.058 239 E HA -0.185 4.166 4.350 0.002 0.000 0.194 239 E C 1.998 178.604 176.600 0.010 0.000 0.997 239 E CA 1.148 57.556 56.400 0.013 0.000 0.801 239 E CB -0.098 29.610 29.700 0.014 0.000 0.746 239 E HN 0.270 nan 8.360 nan 0.000 0.450 240 R N -0.511 119.995 120.500 0.009 0.000 2.285 240 R HA -0.024 4.317 4.340 0.002 0.000 0.213 240 R C 1.233 177.537 176.300 0.007 0.000 1.068 240 R CA 0.572 56.676 56.100 0.008 0.000 1.004 240 R CB 0.012 30.316 30.300 0.006 0.000 0.873 240 R HN 0.296 nan 8.270 nan 0.000 0.467 241 G N 1.192 109.997 108.800 0.008 0.000 2.160 241 G HA2 -0.313 3.648 3.960 0.002 0.000 0.251 241 G HA3 -0.313 3.648 3.960 0.002 0.000 0.251 241 G C -0.291 174.614 174.900 0.008 0.000 1.008 241 G CA 0.390 45.495 45.100 0.008 0.000 0.724 241 G HN 0.412 nan 8.290 nan 0.000 0.514 242 N N -0.925 117.779 118.700 0.006 0.000 2.448 242 N HA 0.673 5.414 4.740 0.002 0.000 0.274 242 N C 0.502 176.015 175.510 0.004 0.000 1.239 242 N CA -0.728 52.324 53.050 0.003 0.000 0.982 242 N CB 0.578 39.063 38.487 -0.003 0.000 1.199 242 N HN 0.248 nan 8.380 nan 0.000 0.576 243 R N 0.565 121.065 120.500 0.000 0.000 2.407 243 R HA 0.423 4.764 4.340 0.002 0.000 0.303 243 R C -0.649 175.645 176.300 -0.010 0.000 0.981 243 R CA -0.553 55.549 56.100 0.004 0.000 0.905 243 R CB 0.965 31.270 30.300 0.010 0.000 1.099 243 R HN 0.429 nan 8.270 nan 0.000 0.459 244 I N 3.318 123.888 120.570 0.001 0.000 2.322 244 I HA 0.101 4.272 4.170 0.002 0.000 0.292 244 I C -0.331 175.772 176.117 -0.022 0.000 1.060 244 I CA -0.396 60.896 61.300 -0.014 0.000 1.309 244 I CB 1.191 39.194 38.000 0.004 0.000 1.415 244 I HN 0.217 nan 8.210 nan 0.000 0.492 245 V N 7.145 127.025 119.914 -0.056 0.000 2.304 245 V HA 0.402 4.523 4.120 0.002 0.000 0.269 245 V C 0.688 176.727 176.094 -0.091 0.000 1.036 245 V CA -0.678 61.579 62.300 -0.072 0.000 0.840 245 V CB 1.019 32.798 31.823 -0.074 0.000 1.036 245 V HN 0.812 nan 8.190 nan 0.000 0.466 246 A N 5.212 127.961 122.820 -0.119 0.000 2.454 246 A HA 0.553 4.874 4.320 0.002 0.000 0.260 246 A C -0.099 177.424 177.584 -0.101 0.000 1.106 246 A CA -0.159 51.804 52.037 -0.124 0.000 0.780 246 A CB 0.401 19.299 19.000 -0.170 0.000 1.044 246 A HN 0.664 nan 8.150 nan 0.000 0.498 247 V N 3.123 123.009 119.914 -0.047 0.000 2.318 247 V HA 0.638 4.759 4.120 0.002 0.000 0.271 247 V C 0.771 176.867 176.094 0.002 0.000 1.030 247 V CA 0.799 63.116 62.300 0.028 0.000 0.844 247 V CB -0.221 31.659 31.823 0.094 0.000 1.015 247 V HN 1.902 nan 8.190 nan 0.000 0.460 248 G N 4.005 112.793 108.800 -0.020 0.000 2.675 248 G HA2 -0.132 3.829 3.960 0.002 0.000 0.686 248 G HA3 -0.132 3.829 3.960 0.002 0.000 0.686 248 G C 0.479 175.332 174.900 -0.080 0.000 1.215 248 G CA -0.127 44.955 45.100 -0.030 0.000 0.777 248 G HN 1.029 nan 8.290 nan 0.000 0.638 249 T N -1.918 112.587 114.554 -0.082 0.000 2.995 249 T HA -0.017 4.334 4.350 0.002 0.000 0.269 249 T C 2.316 176.950 174.700 -0.110 0.000 1.091 249 T CA 2.442 64.467 62.100 -0.125 0.000 1.128 249 T CB -0.264 68.505 68.868 -0.165 0.000 0.891 249 T HN 0.796 nan 8.240 nan 0.000 0.492 250 T N 2.405 116.910 114.554 -0.081 0.000 2.708 250 T HA -0.115 4.236 4.350 0.002 0.000 0.266 250 T C 2.218 176.877 174.700 -0.070 0.000 1.037 250 T CA 1.947 64.007 62.100 -0.066 0.000 1.146 250 T CB -0.984 67.858 68.868 -0.043 0.000 0.865 250 T HN 0.511 nan 8.240 nan 0.000 0.435 251 T N 2.104 116.618 114.554 -0.066 0.000 2.665 251 T HA -0.131 4.220 4.350 0.002 0.000 0.268 251 T C 2.163 176.811 174.700 -0.086 0.000 1.035 251 T CA 1.276 63.335 62.100 -0.069 0.000 1.151 251 T CB -0.735 68.096 68.868 -0.063 0.000 0.862 251 T HN 0.156 nan 8.240 nan 0.000 0.438 252 V N 1.525 121.380 119.914 -0.098 0.000 2.282 252 V HA -0.250 3.870 4.120 0.002 0.000 0.249 252 V C 2.647 178.698 176.094 -0.072 0.000 1.057 252 V CA 1.815 64.070 62.300 -0.075 0.000 1.032 252 V CB -0.608 31.155 31.823 -0.099 0.000 0.645 252 V HN 0.418 nan 8.190 nan 0.000 0.447 253 R N -0.535 119.898 120.500 -0.112 0.000 2.096 253 R HA -0.139 4.202 4.340 0.002 0.000 0.235 253 R C 2.422 178.614 176.300 -0.179 0.000 1.127 253 R CA 1.905 57.922 56.100 -0.138 0.000 0.968 253 R CB -0.696 29.529 30.300 -0.125 0.000 0.861 253 R HN 0.511 nan 8.270 nan 0.000 0.440 254 T N 1.568 116.002 114.554 -0.201 0.000 2.737 254 T HA -0.053 4.298 4.350 0.002 0.000 0.265 254 T C 1.901 176.396 174.700 -0.343 0.000 1.038 254 T CA 0.983 62.871 62.100 -0.354 0.000 1.144 254 T CB -0.102 68.632 68.868 -0.225 0.000 0.866 254 T HN 0.114 nan 8.240 nan 0.000 0.434 255 L N 0.782 121.891 121.223 -0.190 0.000 2.056 255 L HA -0.053 4.288 4.340 0.002 0.000 0.207 255 L C 2.784 179.583 176.870 -0.117 0.000 1.078 255 L CA 1.107 55.861 54.840 -0.143 0.000 0.749 255 L CB -0.477 41.545 42.059 -0.061 0.000 0.901 255 L HN 0.170 nan 8.230 nan 0.000 0.433 256 E N -0.427 119.737 120.200 -0.059 0.000 2.274 256 E HA -0.103 4.248 4.350 0.002 0.000 0.194 256 E C 2.116 178.689 176.600 -0.046 0.000 0.996 256 E CA 1.011 57.413 56.400 0.005 0.000 0.840 256 E CB -0.214 29.544 29.700 0.097 0.000 0.772 256 E HN 0.450 nan 8.360 nan 0.000 0.491 257 T N 2.001 116.468 114.554 -0.145 0.000 2.701 257 T HA -0.121 4.230 4.350 0.002 0.000 0.263 257 T C 2.172 176.758 174.700 -0.191 0.000 1.040 257 T CA 1.483 63.482 62.100 -0.169 0.000 1.147 257 T CB -0.301 68.381 68.868 -0.310 0.000 0.865 257 T HN 0.390 nan 8.240 nan 0.000 0.426 258 I N 0.443 120.809 120.570 -0.342 0.000 2.493 258 I HA 0.102 4.273 4.170 0.002 0.000 0.254 258 I C 2.572 178.521 176.117 -0.279 0.000 1.160 258 I CA 1.119 62.143 61.300 -0.460 0.000 1.445 258 I CB -0.556 36.884 38.000 -0.933 0.000 1.086 258 I HN 0.104 nan 8.210 nan 0.000 0.433 259 A N 1.575 124.293 122.820 -0.170 0.000 2.070 259 A HA -0.073 4.248 4.320 0.002 0.000 0.220 259 A C 2.251 179.810 177.584 -0.041 0.000 1.159 259 A CA 1.244 53.234 52.037 -0.078 0.000 0.656 259 A CB -0.622 18.352 19.000 -0.042 0.000 0.800 259 A HN 0.573 nan 8.150 nan 0.000 0.453 260 R N -1.238 119.239 120.500 -0.039 0.000 2.427 260 R HA 0.428 4.768 4.340 0.002 0.000 0.262 260 R C -0.500 175.815 176.300 0.025 0.000 0.943 260 R CA -0.188 55.905 56.100 -0.011 0.000 1.081 260 R CB 0.140 30.434 30.300 -0.010 0.000 1.166 260 R HN 0.368 nan 8.270 nan 0.000 0.534 261 L N 0.975 122.226 121.223 0.048 0.000 2.332 261 L HA 0.501 4.841 4.340 0.002 0.000 0.269 261 L C -2.035 174.921 176.870 0.143 0.000 1.016 261 L CA -2.512 52.399 54.840 0.119 0.000 0.809 261 L CB 1.135 43.318 42.059 0.206 0.000 1.280 261 L HN -0.148 nan 8.230 nan 0.000 0.447 262 P HA -0.012 nan 4.420 nan 0.000 0.267 262 P C -0.699 176.707 177.300 0.176 0.000 1.200 262 P CA -0.171 63.000 63.100 0.118 0.000 0.772 262 P CB 0.388 32.138 31.700 0.084 0.000 0.855 263 E N 2.229 122.509 120.200 0.134 0.000 2.376 263 E HA -0.002 4.349 4.350 0.002 0.000 0.266 263 E C -0.508 176.124 176.600 0.054 0.000 1.009 263 E CA 0.189 56.682 56.400 0.155 0.000 0.902 263 E CB 0.353 30.112 29.700 0.098 0.000 0.972 263 E HN 0.353 nan 8.360 nan 0.000 0.439 264 Q N 2.564 122.334 119.800 -0.050 0.000 2.544 264 Q HA 0.199 4.540 4.340 0.002 0.000 0.291 264 Q C -0.034 175.805 176.000 -0.267 0.000 1.068 264 Q CA -0.951 54.664 55.803 -0.313 0.000 0.785 264 Q CB 1.353 29.659 28.738 -0.720 0.000 1.481 264 Q HN 0.464 nan 8.270 nan 0.000 0.430 265 E N 0.704 120.775 120.200 -0.215 0.000 2.385 265 E HA -0.008 4.343 4.350 0.002 0.000 0.194 265 E C -0.479 176.070 176.600 -0.086 0.000 1.013 265 E CA 0.762 57.105 56.400 -0.095 0.000 0.866 265 E CB 0.497 30.162 29.700 -0.059 0.000 0.832 265 E HN 0.604 nan 8.360 nan 0.000 0.500 266 E N -1.001 119.056 120.200 -0.238 0.000 2.388 266 E HA 0.469 4.820 4.350 0.002 0.000 0.280 266 E C -1.342 175.102 176.600 -0.259 0.000 1.019 266 E CA -0.831 55.519 56.400 -0.084 0.000 0.806 266 E CB 0.956 30.648 29.700 -0.012 0.000 1.246 266 E HN -0.195 nan 8.360 nan 0.000 0.443 267 Y N 0.004 120.376 120.300 0.120 0.000 2.492 267 Y HA 0.620 5.171 4.550 0.001 0.000 0.346 267 Y C -0.792 175.182 175.900 0.124 0.000 0.997 267 Y CA -0.990 57.208 58.100 0.162 0.000 1.025 267 Y CB 2.525 41.166 38.460 0.301 0.000 1.263 267 Y HN 0.414 nan 8.280 nan 0.000 0.454 268 V N 1.905 121.900 119.914 0.135 0.000 2.686 268 V HA 0.977 5.098 4.120 0.002 0.000 0.306 268 V C -0.111 175.799 176.094 -0.307 0.000 1.065 268 V CA -0.327 61.909 62.300 -0.106 0.000 0.894 268 V CB 1.666 33.442 31.823 -0.078 0.000 1.004 268 V HN 1.024 nan 8.190 nan 0.000 0.424 269 G N 3.712 112.028 108.800 -0.805 0.000 2.427 269 G HA2 0.478 4.439 3.960 0.002 0.000 0.306 269 G HA3 0.478 4.439 3.960 0.002 0.000 0.306 269 G C -1.891 172.771 174.900 -0.397 0.000 1.280 269 G CA -0.795 44.025 45.100 -0.466 0.000 0.837 269 G HN 0.496 nan 8.290 nan 0.000 0.482 270 K N -0.005 120.405 120.400 0.017 0.000 2.221 270 K HA 0.627 4.948 4.320 0.002 0.000 0.258 270 K C -0.907 175.869 176.600 0.294 0.000 0.944 270 K CA -0.515 55.831 56.287 0.099 0.000 0.823 270 K CB 2.081 34.582 32.500 0.000 0.000 1.113 270 K HN 0.448 nan 8.250 nan 0.000 0.431 271 T N 0.738 115.477 114.554 0.308 0.000 2.794 271 T HA 0.182 4.533 4.350 0.002 0.000 0.280 271 T C -0.177 174.594 174.700 0.118 0.000 0.987 271 T CA -0.577 61.655 62.100 0.221 0.000 0.993 271 T CB 0.594 69.534 68.868 0.120 0.000 0.939 271 T HN 0.415 nan 8.240 nan 0.000 0.449 272 D N 3.507 123.971 120.400 0.107 0.000 2.395 272 D HA 0.125 4.766 4.640 0.002 0.000 0.213 272 D C 0.349 176.718 176.300 0.115 0.000 1.110 272 D CA -0.210 53.847 54.000 0.095 0.000 0.835 272 D CB 0.385 41.237 40.800 0.087 0.000 0.965 272 D HN 0.353 nan 8.370 nan 0.000 0.505 273 L N 1.121 122.401 121.223 0.095 0.000 2.455 273 L HA 0.192 4.533 4.340 0.002 0.000 0.272 273 L C -0.848 176.096 176.870 0.124 0.000 1.174 273 L CA 0.108 55.008 54.840 0.099 0.000 0.869 273 L CB 0.218 42.295 42.059 0.031 0.000 1.130 273 L HN -0.190 nan 8.230 nan 0.000 0.474 274 F N 6.443 126.407 119.950 0.024 0.000 2.434 274 F HA 0.542 5.070 4.527 0.002 0.000 0.355 274 F C -0.523 175.297 175.800 0.034 0.000 1.115 274 F CA -0.751 57.260 58.000 0.017 0.000 1.010 274 F CB 0.716 39.745 39.000 0.048 0.000 1.234 274 F HN 0.319 nan 8.300 nan 0.000 0.439 275 I N 7.835 128.024 120.570 -0.634 0.000 2.342 275 I HA 0.282 4.453 4.170 0.002 0.000 0.291 275 I C -0.916 174.923 176.117 -0.463 0.000 1.010 275 I CA -0.593 60.277 61.300 -0.716 0.000 1.308 275 I CB 0.658 38.090 38.000 -0.947 0.000 1.400 275 I HN 0.637 nan 8.210 nan 0.000 0.488 276 Y N 5.207 125.340 120.300 -0.279 0.000 2.638 276 Y HA 0.651 5.202 4.550 0.001 0.000 0.335 276 Y C -3.185 172.784 175.900 0.115 0.000 1.155 276 Y CA -3.076 54.961 58.100 -0.105 0.000 1.046 276 Y CB 0.687 39.144 38.460 -0.006 0.000 1.303 276 Y HN 0.244 nan 8.280 nan 0.000 0.460 277 P HA 0.227 nan 4.420 nan 0.000 0.271 277 P C -2.532 174.762 177.300 -0.010 0.000 1.216 277 P CA -0.752 62.420 63.100 0.120 0.000 0.776 277 P CB 0.383 32.244 31.700 0.268 0.000 0.881 278 P HA 0.411 nan 4.420 nan 0.000 0.284 278 P C -1.437 175.854 177.300 -0.016 0.000 1.258 278 P CA -0.221 62.884 63.100 0.008 0.000 0.824 278 P CB 0.822 32.518 31.700 -0.005 0.000 1.038 279 F N 0.017 119.888 119.950 -0.132 0.000 2.581 279 F HA 0.281 4.809 4.527 0.001 0.000 0.311 279 F C -0.302 175.362 175.800 -0.227 0.000 1.113 279 F CA -0.797 57.043 58.000 -0.268 0.000 0.935 279 F CB 2.321 41.072 39.000 -0.414 0.000 1.232 279 F HN 0.278 nan 8.300 nan 0.000 0.445 280 E N 5.319 125.120 120.200 -0.664 0.000 2.130 280 E HA 0.232 4.583 4.350 0.002 0.000 0.284 280 E C -1.432 174.934 176.600 -0.391 0.000 1.018 280 E CA -0.550 55.634 56.400 -0.360 0.000 0.817 280 E CB 0.596 30.103 29.700 -0.321 0.000 1.078 280 E HN 0.441 nan 8.360 nan 0.000 0.396 281 F N 4.239 124.238 119.950 0.081 0.000 2.413 281 F HA 0.205 4.733 4.527 0.002 0.000 0.359 281 F C 1.343 177.188 175.800 0.075 0.000 1.122 281 F CA -0.189 57.927 58.000 0.194 0.000 1.160 281 F CB 0.993 40.174 39.000 0.301 0.000 1.146 281 F HN 0.426 nan 8.300 nan 0.000 0.514 282 K N 2.481 122.964 120.400 0.139 0.000 2.323 282 K HA 0.175 4.496 4.320 0.002 0.000 0.197 282 K C 1.300 177.955 176.600 0.091 0.000 1.043 282 K CA 0.660 56.985 56.287 0.064 0.000 0.997 282 K CB 0.411 32.907 32.500 -0.006 0.000 0.807 282 K HN 0.628 nan 8.250 nan 0.000 0.497 283 L N 0.068 121.373 121.223 0.136 0.000 2.624 283 L HA 0.148 4.489 4.340 0.002 0.000 0.222 283 L C 0.044 176.989 176.870 0.126 0.000 1.046 283 L CA -0.012 54.887 54.840 0.098 0.000 0.872 283 L CB 1.104 43.192 42.059 0.048 0.000 1.190 283 L HN -0.184 nan 8.230 nan 0.000 0.487 284 V N 1.477 121.518 119.914 0.213 0.000 2.427 284 V HA 0.033 4.154 4.120 0.002 0.000 0.268 284 V C 0.364 176.617 176.094 0.265 0.000 1.046 284 V CA 0.008 62.421 62.300 0.189 0.000 0.970 284 V CB 1.049 32.967 31.823 0.158 0.000 1.001 284 V HN 0.220 nan 8.190 nan 0.000 0.476 285 D N 3.291 123.792 120.400 0.168 0.000 2.327 285 D HA 0.323 4.964 4.640 0.002 0.000 0.205 285 D C 0.637 177.077 176.300 0.233 0.000 0.989 285 D CA 0.925 55.021 54.000 0.160 0.000 0.873 285 D CB 1.072 41.918 40.800 0.077 0.000 0.955 285 D HN 0.661 nan 8.370 nan 0.000 0.515 286 A N 0.242 123.175 122.820 0.188 0.000 2.612 286 A HA 0.584 4.905 4.320 0.002 0.000 0.293 286 A C -2.135 175.338 177.584 -0.184 0.000 1.075 286 A CA -0.606 51.504 52.037 0.122 0.000 0.680 286 A CB 1.642 20.660 19.000 0.031 0.000 1.279 286 A HN 0.034 nan 8.150 nan 0.000 0.411 287 L N 1.175 122.213 121.223 -0.308 0.000 2.436 287 L HA 0.758 5.099 4.340 0.002 0.000 0.268 287 L C -1.462 175.249 176.870 -0.266 0.000 0.974 287 L CA -0.431 54.132 54.840 -0.462 0.000 0.826 287 L CB 2.097 43.590 42.059 -0.944 0.000 1.291 287 L HN 0.536 nan 8.230 nan 0.000 0.406 288 V N 4.080 123.894 119.914 -0.166 0.000 2.370 288 V HA 0.804 4.925 4.120 0.002 0.000 0.283 288 V C 0.040 176.087 176.094 -0.079 0.000 1.023 288 V CA -0.186 62.062 62.300 -0.087 0.000 0.857 288 V CB 1.377 33.254 31.823 0.091 0.000 0.985 288 V HN 0.910 nan 8.190 nan 0.000 0.443 289 T N 3.680 118.150 114.554 -0.140 0.000 2.853 289 T HA 0.399 4.750 4.350 0.002 0.000 0.311 289 T C -0.585 173.959 174.700 -0.259 0.000 1.307 289 T CA -0.655 61.371 62.100 -0.124 0.000 1.019 289 T CB 1.638 70.463 68.868 -0.072 0.000 1.264 289 T HN 0.592 nan 8.240 nan 0.000 0.497 290 N N 0.740 119.292 118.700 -0.248 0.000 2.294 290 N HA 0.363 5.104 4.740 0.002 0.000 0.248 290 N C -0.655 174.392 175.510 -0.771 0.000 1.300 290 N CA -0.107 52.728 53.050 -0.360 0.000 0.925 290 N CB 0.034 38.414 38.487 -0.180 0.000 1.188 290 N HN 0.462 nan 8.380 nan 0.000 0.512 291 F N 0.869 120.519 119.950 -0.500 0.000 2.424 291 F HA 0.180 4.708 4.527 0.001 0.000 0.356 291 F C 1.088 176.825 175.800 -0.106 0.000 1.110 291 F CA -0.289 57.409 58.000 -0.502 0.000 1.161 291 F CB 0.442 38.889 39.000 -0.921 0.000 1.115 291 F HN 0.157 nan 8.300 nan 0.000 0.507 292 H N 3.631 123.068 119.070 0.612 0.000 2.496 292 H HA 0.422 4.979 4.556 0.001 0.000 0.342 292 H C 0.070 175.816 175.328 0.697 0.000 1.170 292 H CA -0.789 55.586 56.048 0.546 0.000 1.274 292 H CB 1.221 31.178 29.762 0.325 0.000 1.538 292 H HN 0.441 nan 8.280 nan 0.000 0.542 293 L N 2.299 123.885 121.223 0.606 0.000 2.436 293 L HA 0.191 4.531 4.340 0.002 0.000 0.265 293 L C -1.931 175.112 176.870 0.288 0.000 1.168 293 L CA -1.842 53.223 54.840 0.375 0.000 0.815 293 L CB 0.050 42.199 42.059 0.150 0.000 1.109 293 L HN 0.303 nan 8.230 nan 0.000 0.462 294 P HA 0.010 nan 4.420 nan 0.000 0.264 294 P C -0.264 177.065 177.300 0.048 0.000 1.183 294 P CA 0.285 63.322 63.100 -0.106 0.000 0.763 294 P CB 0.374 31.811 31.700 -0.440 0.000 0.807 295 R N -0.941 119.642 120.500 0.138 0.000 3.994 295 R HA -0.149 4.192 4.340 0.002 0.000 0.403 295 R C 0.210 176.555 176.300 0.074 0.000 1.126 295 R CA 1.024 57.201 56.100 0.129 0.000 1.143 295 R CB -2.544 27.801 30.300 0.075 0.000 1.695 295 R HN 0.710 nan 8.270 nan 0.000 0.555 296 S N -0.542 115.207 115.700 0.080 0.000 2.592 296 S HA 0.205 4.676 4.470 0.002 0.000 0.271 296 S C 1.637 176.205 174.600 -0.055 0.000 1.326 296 S CA -0.113 58.113 58.200 0.044 0.000 1.024 296 S CB 1.671 64.937 63.200 0.109 0.000 0.921 296 S HN 0.271 nan 8.310 nan 0.000 0.527 297 T N 0.374 114.897 114.554 -0.052 0.000 2.915 297 T HA -0.040 4.311 4.350 0.002 0.000 0.269 297 T C 1.655 176.211 174.700 -0.239 0.000 1.071 297 T CA 0.784 62.815 62.100 -0.115 0.000 1.132 297 T CB -0.733 68.167 68.868 0.054 0.000 0.878 297 T HN 0.550 nan 8.240 nan 0.000 0.479 298 L N -0.163 120.926 121.223 -0.224 0.000 2.093 298 L HA 0.050 4.391 4.340 0.002 0.000 0.208 298 L C 2.592 179.248 176.870 -0.356 0.000 1.085 298 L CA 0.770 55.368 54.840 -0.403 0.000 0.755 298 L CB -0.652 41.010 42.059 -0.660 0.000 0.904 298 L HN 0.257 nan 8.230 nan 0.000 0.435 299 L N -0.223 120.908 121.223 -0.154 0.000 2.083 299 L HA -0.193 4.148 4.340 0.002 0.000 0.209 299 L C 2.450 179.233 176.870 -0.146 0.000 1.083 299 L CA 1.698 56.518 54.840 -0.033 0.000 0.752 299 L CB -0.357 41.742 42.059 0.068 0.000 0.899 299 L HN 0.163 nan 8.230 nan 0.000 0.433 300 M N -1.321 118.050 119.600 -0.382 0.000 2.117 300 M HA -0.240 4.241 4.480 0.002 0.000 0.262 300 M C 2.258 178.425 176.300 -0.222 0.000 1.065 300 M CA 1.952 56.923 55.300 -0.548 0.000 1.114 300 M CB -0.508 31.667 32.600 -0.707 0.000 1.361 300 M HN 0.401 nan 8.290 nan 0.000 0.408 301 L N -0.063 121.010 121.223 -0.249 0.000 2.017 301 L HA -0.176 4.165 4.340 0.002 0.000 0.208 301 L C 2.207 179.070 176.870 -0.011 0.000 1.073 301 L CA 1.125 55.858 54.840 -0.179 0.000 0.745 301 L CB -0.092 41.810 42.059 -0.260 0.000 0.894 301 L HN 0.037 nan 8.230 nan 0.000 0.432 302 V N 0.074 119.977 119.914 -0.019 0.000 2.548 302 V HA -0.193 3.928 4.120 0.002 0.000 0.249 302 V C 2.776 178.941 176.094 0.118 0.000 1.055 302 V CA 1.385 63.720 62.300 0.059 0.000 1.065 302 V CB -0.787 31.096 31.823 0.100 0.000 0.681 302 V HN 0.584 nan 8.190 nan 0.000 0.462 303 A N 0.247 123.137 122.820 0.117 0.000 1.933 303 A HA -0.138 4.183 4.320 0.002 0.000 0.218 303 A C 2.432 180.142 177.584 0.211 0.000 1.175 303 A CA 2.047 54.197 52.037 0.187 0.000 0.628 303 A CB -0.694 18.512 19.000 0.343 0.000 0.814 303 A HN 0.557 nan 8.150 nan 0.000 0.444 304 A N -1.387 121.566 122.820 0.222 0.000 1.902 304 A HA -0.034 4.287 4.320 0.002 0.000 0.217 304 A C 2.042 179.848 177.584 0.371 0.000 1.181 304 A CA 1.609 53.827 52.037 0.303 0.000 0.623 304 A CB -0.650 18.529 19.000 0.300 0.000 0.818 304 A HN 0.607 nan 8.150 nan 0.000 0.443 305 F N 0.540 120.534 119.950 0.073 0.000 2.128 305 F HA 0.050 4.578 4.527 0.002 0.000 0.295 305 F C 2.462 178.189 175.800 -0.122 0.000 1.100 305 F CA 1.360 59.163 58.000 -0.329 0.000 1.260 305 F CB -0.252 38.404 39.000 -0.572 0.000 1.009 305 F HN 0.218 nan 8.300 nan 0.000 0.476 306 A N -0.256 122.610 122.820 0.075 0.000 2.081 306 A HA 0.443 4.764 4.320 0.002 0.000 0.214 306 A C 1.126 178.808 177.584 0.162 0.000 1.158 306 A CA 0.784 52.880 52.037 0.097 0.000 0.724 306 A CB -1.171 17.898 19.000 0.116 0.000 0.826 306 A HN 0.906 nan 8.150 nan 0.000 0.463 307 G N -0.626 108.254 108.800 0.133 0.000 3.039 307 G HA2 -0.125 3.836 3.960 0.002 0.000 0.686 307 G HA3 -0.125 3.836 3.960 0.002 0.000 0.686 307 G C 0.351 175.355 174.900 0.173 0.000 1.066 307 G CA 0.085 45.275 45.100 0.149 0.000 0.774 307 G HN 0.196 nan 8.290 nan 0.000 0.591 308 K N 0.559 121.046 120.400 0.145 0.000 2.001 308 K HA -0.088 4.232 4.320 0.002 0.000 0.208 308 K C 1.961 178.616 176.600 0.092 0.000 1.048 308 K CA 2.007 58.368 56.287 0.125 0.000 0.932 308 K CB -0.195 32.361 32.500 0.092 0.000 0.715 308 K HN 0.580 nan 8.250 nan 0.000 0.437 309 D N 0.226 120.682 120.400 0.094 0.000 2.123 309 D HA -0.168 4.473 4.640 0.002 0.000 0.196 309 D C 1.724 178.130 176.300 0.176 0.000 0.992 309 D CA 0.791 54.850 54.000 0.098 0.000 0.833 309 D CB -0.354 40.495 40.800 0.083 0.000 0.954 309 D HN 0.146 nan 8.370 nan 0.000 0.455 310 F N 1.333 121.297 119.950 0.023 0.000 2.113 310 F HA -0.131 4.396 4.527 0.001 0.000 0.297 310 F C 2.272 178.100 175.800 0.047 0.000 1.103 310 F CA 0.633 58.648 58.000 0.026 0.000 1.248 310 F CB -0.706 38.302 39.000 0.013 0.000 0.999 310 F HN -0.198 nan 8.300 nan 0.000 0.475 311 V N 0.448 120.377 119.914 0.026 0.000 2.407 311 V HA -0.282 3.839 4.120 0.002 0.000 0.248 311 V C 2.308 178.411 176.094 0.015 0.000 1.055 311 V CA 1.750 64.021 62.300 -0.048 0.000 1.049 311 V CB -0.310 31.521 31.823 0.013 0.000 0.662 311 V HN 0.272 nan 8.190 nan 0.000 0.455 312 M N -0.667 118.941 119.600 0.012 0.000 2.200 312 M HA -0.058 4.423 4.480 0.002 0.000 0.265 312 M C 2.085 178.416 176.300 0.052 0.000 1.066 312 M CA 1.609 56.912 55.300 0.005 0.000 1.127 312 M CB -1.284 31.318 32.600 0.002 0.000 1.379 312 M HN 0.453 nan 8.290 nan 0.000 0.420 313 E N 1.068 121.304 120.200 0.061 0.000 2.051 313 E HA -0.113 4.238 4.350 0.002 0.000 0.192 313 E C 1.950 178.571 176.600 0.035 0.000 0.991 313 E CA 2.060 58.502 56.400 0.069 0.000 0.799 313 E CB -0.272 29.500 29.700 0.121 0.000 0.748 313 E HN 0.351 nan 8.360 nan 0.000 0.449 314 A N -0.479 122.316 122.820 -0.042 0.000 1.908 314 A HA -0.186 4.135 4.320 0.002 0.000 0.218 314 A C 2.163 179.742 177.584 -0.009 0.000 1.181 314 A CA 1.692 53.674 52.037 -0.091 0.000 0.627 314 A CB -1.087 17.764 19.000 -0.249 0.000 0.818 314 A HN 0.455 nan 8.150 nan 0.000 0.445 315 Y N -0.249 119.977 120.300 -0.123 0.000 2.242 315 Y HA -0.111 4.441 4.550 0.002 0.000 0.291 315 Y C 2.650 178.498 175.900 -0.086 0.000 1.137 315 Y CA 1.532 59.551 58.100 -0.135 0.000 1.181 315 Y CB -0.252 37.973 38.460 -0.392 0.000 0.989 315 Y HN 0.237 nan 8.280 nan 0.000 0.527 316 R N -0.419 120.137 120.500 0.093 0.000 2.092 316 R HA -0.183 4.157 4.340 0.002 0.000 0.231 316 R C 2.049 178.392 176.300 0.073 0.000 1.119 316 R CA 1.511 57.668 56.100 0.094 0.000 0.970 316 R CB -0.194 30.159 30.300 0.089 0.000 0.864 316 R HN 0.205 nan 8.270 nan 0.000 0.440 317 E N 0.828 121.058 120.200 0.050 0.000 2.106 317 E HA -0.103 4.248 4.350 0.002 0.000 0.192 317 E C 1.754 178.360 176.600 0.011 0.000 0.984 317 E CA 1.406 57.836 56.400 0.050 0.000 0.806 317 E CB -0.107 29.648 29.700 0.092 0.000 0.750 317 E HN 0.308 nan 8.360 nan 0.000 0.458 318 A N 0.010 122.754 122.820 -0.126 0.000 1.883 318 A HA -0.174 4.147 4.320 0.002 0.000 0.217 318 A C 2.488 180.131 177.584 0.098 0.000 1.186 318 A CA 1.776 53.609 52.037 -0.341 0.000 0.624 318 A CB -0.884 17.593 19.000 -0.871 0.000 0.822 318 A HN 0.194 nan 8.150 nan 0.000 0.444 319 V N 0.194 120.220 119.914 0.186 0.000 2.261 319 V HA -0.300 3.820 4.120 0.002 0.000 0.246 319 V C 2.535 178.697 176.094 0.112 0.000 1.047 319 V CA 2.453 64.853 62.300 0.166 0.000 1.015 319 V CB -0.715 31.176 31.823 0.112 0.000 0.642 319 V HN 0.691 nan 8.190 nan 0.000 0.446 320 K N 0.038 120.489 120.400 0.086 0.000 2.089 320 K HA -0.217 4.104 4.320 0.002 0.000 0.210 320 K C 2.120 178.753 176.600 0.055 0.000 1.048 320 K CA 1.798 58.120 56.287 0.059 0.000 0.926 320 K CB -0.120 32.408 32.500 0.047 0.000 0.714 320 K HN 0.353 nan 8.250 nan 0.000 0.448 321 R N 0.018 120.571 120.500 0.088 0.000 2.320 321 R HA 0.168 4.509 4.340 0.002 0.000 0.211 321 R C -0.274 176.074 176.300 0.081 0.000 0.931 321 R CA 0.001 56.143 56.100 0.069 0.000 1.071 321 R CB 0.249 30.598 30.300 0.081 0.000 1.025 321 R HN 0.182 nan 8.270 nan 0.000 0.495 322 R N -0.206 120.370 120.500 0.127 0.000 3.422 322 R HA -0.203 4.138 4.340 0.002 0.000 0.267 322 R C -0.969 175.392 176.300 0.101 0.000 1.074 322 R CA 0.552 56.717 56.100 0.108 0.000 0.718 322 R CB -2.571 27.751 30.300 0.036 0.000 1.157 322 R HN 0.208 nan 8.270 nan 0.000 0.440 323 Y N 1.009 121.275 120.300 -0.057 0.000 2.511 323 Y HA 0.035 4.586 4.550 0.002 0.000 0.347 323 Y C 1.690 177.568 175.900 -0.037 0.000 1.257 323 Y CA 0.399 58.379 58.100 -0.200 0.000 1.469 323 Y CB 0.453 38.503 38.460 -0.684 0.000 1.353 323 Y HN -0.005 nan 8.280 nan 0.000 0.617 324 R N 1.627 122.167 120.500 0.066 0.000 2.368 324 R HA 0.423 4.764 4.340 0.002 0.000 0.302 324 R C -1.377 174.992 176.300 0.115 0.000 1.002 324 R CA -0.548 55.663 56.100 0.184 0.000 0.929 324 R CB 0.689 31.072 30.300 0.139 0.000 1.073 324 R HN 0.368 nan 8.270 nan 0.000 0.464 325 F N 1.753 121.776 119.950 0.120 0.000 2.557 325 F HA 0.475 5.003 4.527 0.002 0.000 0.336 325 F C 0.490 176.497 175.800 0.344 0.000 1.058 325 F CA -0.678 57.450 58.000 0.212 0.000 0.988 325 F CB 0.528 39.657 39.000 0.214 0.000 1.275 325 F HN 0.448 nan 8.300 nan 0.000 0.488 326 F N 0.064 120.201 119.950 0.312 0.000 2.183 326 F HA -0.358 4.170 4.527 0.002 0.000 0.318 326 F C 1.433 177.264 175.800 0.051 0.000 0.286 326 F CA 0.717 58.835 58.000 0.196 0.000 0.912 326 F CB -1.105 38.027 39.000 0.220 0.000 4.135 326 F HN 0.384 nan 8.300 nan 0.000 0.137 327 S N -0.017 115.236 115.700 -0.745 0.000 2.423 327 S HA -0.052 4.419 4.470 0.002 0.000 0.231 327 S C 1.078 175.142 174.600 -0.894 0.000 1.014 327 S CA 1.698 59.325 58.200 -0.955 0.000 0.965 327 S CB -0.388 61.942 63.200 -1.451 0.000 0.785 327 S HN 0.382 nan 8.310 nan 0.000 0.495 328 F N 0.855 120.773 119.950 -0.053 0.000 2.639 328 F HA 0.401 4.929 4.527 0.001 0.000 0.302 328 F C 1.490 177.306 175.800 0.027 0.000 1.097 328 F CA -0.625 57.355 58.000 -0.034 0.000 1.294 328 F CB -0.090 38.910 39.000 -0.001 0.000 1.027 328 F HN 0.112 nan 8.300 nan 0.000 0.550 329 G N -0.551 108.348 108.800 0.166 0.000 2.630 329 G HA2 0.194 4.155 3.960 0.002 0.000 0.223 329 G HA3 0.194 4.155 3.960 0.002 0.000 0.223 329 G C -0.367 174.670 174.900 0.229 0.000 1.434 329 G CA -0.413 44.807 45.100 0.200 0.000 1.057 329 G HN -0.083 nan 8.290 nan 0.000 0.570 330 D N -0.450 120.068 120.400 0.197 0.000 2.447 330 D HA 0.577 5.218 4.640 0.002 0.000 0.265 330 D C 0.380 176.792 176.300 0.187 0.000 1.250 330 D CA 0.286 54.414 54.000 0.213 0.000 1.046 330 D CB 1.458 42.386 40.800 0.214 0.000 1.095 330 D HN 0.493 nan 8.370 nan 0.000 0.555 331 A N -0.203 122.644 122.820 0.046 0.000 2.479 331 A HA 0.706 5.027 4.320 0.002 0.000 0.296 331 A C -1.070 176.392 177.584 -0.202 0.000 1.121 331 A CA -0.630 51.289 52.037 -0.196 0.000 0.743 331 A CB 1.881 20.601 19.000 -0.466 0.000 1.323 331 A HN 0.509 nan 8.150 nan 0.000 0.415 332 M N 1.299 120.629 119.600 -0.451 0.000 2.395 332 M HA 0.661 5.142 4.480 0.002 0.000 0.307 332 M C -2.222 173.862 176.300 -0.360 0.000 1.091 332 M CA -0.933 54.066 55.300 -0.502 0.000 0.919 332 M CB 1.704 33.797 32.600 -0.844 0.000 1.662 332 M HN 0.713 nan 8.290 nan 0.000 0.440 333 L N 6.491 127.503 121.223 -0.352 0.000 2.325 333 L HA 0.654 4.995 4.340 0.002 0.000 0.281 333 L C -1.804 174.875 176.870 -0.318 0.000 1.004 333 L CA -0.141 54.500 54.840 -0.331 0.000 0.823 333 L CB 1.415 43.228 42.059 -0.410 0.000 1.236 333 L HN 0.724 nan 8.230 nan 0.000 0.415 334 I N 6.317 126.764 120.570 -0.205 0.000 2.355 334 I HA 0.397 4.568 4.170 0.002 0.000 0.288 334 I C -0.341 175.784 176.117 0.012 0.000 0.999 334 I CA -0.254 60.999 61.300 -0.079 0.000 1.163 334 I CB 1.288 39.341 38.000 0.090 0.000 1.316 334 I HN 0.557 nan 8.210 nan 0.000 0.454 335 L N 0.000 121.177 121.223 -0.077 0.000 2.949 335 L HA 0.000 4.341 4.340 0.002 0.000 0.249 335 L CA 0.000 54.819 54.840 -0.035 0.000 0.813 335 L CB 0.000 41.995 42.059 -0.107 0.000 0.961 335 L HN 0.000 nan 8.230 nan 0.000 0.502