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 3nk7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEPAIITNA SDPAVQRIID VTKHSXXXIK TTLIEDTEPL MECIRAGVQF DATA SEQUENCE IEVYGSSGTP LDPALLDLCR QREIPVRLID VSIVNQLXXX XXXAKVFGIA DATA SEQUENCE RVPRPARLAD IAERGGDVVV LDGVKIVGNI GAIVRTSLAL GAAGIVLVDS DATA SEQUENCE DLATIADRRL LRASRGYVFS LPVVLADREE AVSFLRDNDI ALMVLDTDGD DATA SEQUENCE LGVKDLGDRA DRMALVFGSE KGGPSGLFQE ASAGTVSIPM LSSTESLNVS DATA SEQUENCE VSVGIALHER SARNFAVRRA AAQA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.603 32.600 0.004 0.000 1.302 2 T N 3.123 117.679 114.554 0.003 0.000 3.996 2 T HA -0.161 4.189 4.350 0.000 0.000 0.348 2 T C 0.082 174.784 174.700 0.003 0.000 0.757 2 T CA 1.501 63.602 62.100 0.003 0.000 1.898 2 T CB -1.623 67.246 68.868 0.002 0.000 1.861 2 T HN 0.643 nan 8.240 nan 0.000 0.821 3 E N 0.955 121.158 120.200 0.004 0.000 2.465 3 E HA 0.341 4.691 4.350 0.000 0.000 0.260 3 E C -2.243 174.360 176.600 0.005 0.000 0.980 3 E CA -1.387 55.016 56.400 0.005 0.000 0.927 3 E CB 0.069 29.773 29.700 0.007 0.000 0.934 3 E HN 0.137 nan 8.360 nan 0.000 0.459 4 P HA -0.120 nan 4.420 nan 0.000 0.257 4 P C 0.299 177.602 177.300 0.005 0.000 1.162 4 P CA 0.731 63.833 63.100 0.004 0.000 0.762 4 P CB 0.703 32.405 31.700 0.003 0.000 0.753 5 A N 4.747 127.570 122.820 0.004 0.000 1.997 5 A HA -0.233 4.087 4.320 0.000 0.000 0.221 5 A C 1.754 179.342 177.584 0.007 0.000 1.172 5 A CA 1.761 53.801 52.037 0.005 0.000 0.645 5 A CB -1.212 17.790 19.000 0.003 0.000 0.813 5 A HN 0.676 nan 8.150 nan 0.000 0.454 6 I N -0.807 119.766 120.570 0.005 0.000 2.830 6 I HA -0.016 4.154 4.170 0.000 0.000 0.263 6 I C 0.311 176.436 176.117 0.013 0.000 1.230 6 I CA 0.234 61.537 61.300 0.006 0.000 1.480 6 I CB -0.509 37.490 38.000 -0.001 0.000 1.095 6 I HN 0.141 nan 8.210 nan 0.000 0.455 7 I N 1.913 122.492 120.570 0.015 0.000 2.452 7 I HA 0.012 4.182 4.170 0.000 0.000 0.287 7 I C 0.471 176.605 176.117 0.028 0.000 1.079 7 I CA 0.171 61.485 61.300 0.023 0.000 1.387 7 I CB 0.502 38.514 38.000 0.020 0.000 1.404 7 I HN -0.024 nan 8.210 nan 0.000 0.522 8 T N 6.201 120.779 114.554 0.041 0.000 2.765 8 T HA 0.030 4.380 4.350 0.000 0.000 0.284 8 T C 1.022 175.740 174.700 0.030 0.000 0.946 8 T CA 0.354 62.479 62.100 0.041 0.000 1.185 8 T CB -0.114 68.789 68.868 0.059 0.000 0.887 8 T HN 0.625 nan 8.240 nan 0.000 0.532 9 N N 1.493 120.206 118.700 0.021 0.000 2.545 9 N HA 0.183 4.923 4.740 0.000 0.000 0.190 9 N C 0.843 176.360 175.510 0.011 0.000 1.043 9 N CA -0.290 52.770 53.050 0.016 0.000 0.879 9 N CB 0.323 38.818 38.487 0.013 0.000 1.210 9 N HN 0.592 nan 8.380 nan 0.000 0.437 10 A N 0.840 123.666 122.820 0.009 0.000 2.407 10 A HA 0.205 4.525 4.320 0.000 0.000 0.248 10 A C 1.086 178.671 177.584 0.001 0.000 1.082 10 A CA -0.238 51.802 52.037 0.005 0.000 0.785 10 A CB 0.361 19.363 19.000 0.004 0.000 1.020 10 A HN 0.337 nan 8.150 nan 0.000 0.489 11 S N 0.438 116.136 115.700 -0.003 0.000 2.489 11 S HA -0.037 4.433 4.470 0.000 0.000 0.228 11 S C 0.114 174.703 174.600 -0.018 0.000 0.995 11 S CA 1.218 59.412 58.200 -0.010 0.000 0.934 11 S CB -0.197 62.998 63.200 -0.009 0.000 0.771 11 S HN 0.709 nan 8.310 nan 0.000 0.522 12 D N 1.557 121.949 120.400 -0.013 0.000 2.424 12 D HA 0.277 4.917 4.640 0.000 0.000 0.220 12 D C -2.485 173.808 176.300 -0.011 0.000 1.150 12 D CA -1.036 52.954 54.000 -0.017 0.000 0.831 12 D CB -0.326 40.466 40.800 -0.013 0.000 0.981 12 D HN 0.325 nan 8.370 nan 0.000 0.500 13 P HA 0.049 nan 4.420 nan 0.000 0.267 13 P C 0.982 178.281 177.300 -0.001 0.000 1.200 13 P CA -0.031 63.070 63.100 0.002 0.000 0.772 13 P CB 1.021 32.728 31.700 0.012 0.000 0.855 14 A N 2.879 125.703 122.820 0.006 0.000 1.909 14 A HA -0.265 4.056 4.320 0.000 0.000 0.221 14 A C 1.985 179.574 177.584 0.009 0.000 1.223 14 A CA 3.058 55.099 52.037 0.008 0.000 0.658 14 A CB -2.019 16.992 19.000 0.018 0.000 0.831 14 A HN 0.506 nan 8.150 nan 0.000 0.462 15 V N -2.431 117.500 119.914 0.027 0.000 2.295 15 V HA -0.288 3.832 4.120 0.000 0.000 0.246 15 V C 2.476 178.538 176.094 -0.052 0.000 1.049 15 V CA 2.465 64.785 62.300 0.033 0.000 1.024 15 V CB -1.363 30.532 31.823 0.121 0.000 0.648 15 V HN 0.518 nan 8.190 nan 0.000 0.447 16 Q N 0.898 120.665 119.800 -0.056 0.000 2.014 16 Q HA -0.226 4.114 4.340 0.000 0.000 0.207 16 Q C 2.553 178.505 176.000 -0.080 0.000 0.993 16 Q CA 2.529 58.285 55.803 -0.078 0.000 0.850 16 Q CB -0.593 28.116 28.738 -0.047 0.000 0.916 16 Q HN 0.624 nan 8.270 nan 0.000 0.417 17 R N -0.135 120.327 120.500 -0.064 0.000 2.120 17 R HA -0.097 4.243 4.340 0.000 0.000 0.234 17 R C 2.327 178.581 176.300 -0.078 0.000 1.123 17 R CA 1.298 57.349 56.100 -0.081 0.000 0.975 17 R CB -0.468 29.795 30.300 -0.061 0.000 0.866 17 R HN 0.498 nan 8.270 nan 0.000 0.446 18 I N 0.721 121.265 120.570 -0.043 0.000 2.361 18 I HA -0.275 3.895 4.170 0.000 0.000 0.251 18 I C 1.795 177.895 176.117 -0.028 0.000 1.133 18 I CA 1.301 62.589 61.300 -0.020 0.000 1.413 18 I CB 0.057 38.070 38.000 0.022 0.000 1.073 18 I HN 0.218 nan 8.210 nan 0.000 0.424 19 I N 0.441 120.979 120.570 -0.054 0.000 2.406 19 I HA -0.251 3.919 4.170 0.000 0.000 0.249 19 I C 1.958 178.024 176.117 -0.086 0.000 1.122 19 I CA 0.886 62.152 61.300 -0.057 0.000 1.431 19 I CB -0.463 37.480 38.000 -0.096 0.000 1.087 19 I HN 0.163 nan 8.210 nan 0.000 0.424 20 D N 0.714 121.035 120.400 -0.132 0.000 2.123 20 D HA -0.165 4.476 4.640 0.000 0.000 0.196 20 D C 2.404 178.575 176.300 -0.216 0.000 0.992 20 D CA 1.173 55.035 54.000 -0.230 0.000 0.833 20 D CB -0.472 40.108 40.800 -0.367 0.000 0.954 20 D HN 0.103 nan 8.370 nan 0.000 0.455 21 V N 1.353 121.179 119.914 -0.147 0.000 2.250 21 V HA -0.323 3.797 4.120 0.000 0.000 0.250 21 V C 2.836 178.928 176.094 -0.003 0.000 1.060 21 V CA 2.603 64.860 62.300 -0.071 0.000 1.030 21 V CB -1.098 30.700 31.823 -0.042 0.000 0.643 21 V HN 0.444 nan 8.190 nan 0.000 0.445 22 T N -1.721 112.836 114.554 0.005 0.000 2.708 22 T HA -0.278 4.073 4.350 0.000 0.000 0.266 22 T C 1.841 176.568 174.700 0.045 0.000 1.037 22 T CA 1.717 63.833 62.100 0.027 0.000 1.146 22 T CB -0.459 68.428 68.868 0.032 0.000 0.865 22 T HN 0.461 nan 8.240 nan 0.000 0.435 23 K N 0.578 121.006 120.400 0.047 0.000 2.044 23 K HA -0.167 4.153 4.320 0.000 0.000 0.210 23 K C 2.293 178.994 176.600 0.167 0.000 1.049 23 K CA 1.950 58.292 56.287 0.091 0.000 0.927 23 K CB -0.414 32.148 32.500 0.105 0.000 0.713 23 K HN 0.669 nan 8.250 nan 0.000 0.443 24 H N 0.478 119.534 119.070 -0.023 0.000 2.547 24 H HA 0.109 4.665 4.556 0.000 0.000 0.266 24 H C 0.192 175.514 175.328 -0.011 0.000 0.988 24 H CA -0.509 55.529 56.048 -0.017 0.000 1.147 24 H CB 0.255 30.007 29.762 -0.016 0.000 1.365 24 H HN 0.108 nan 8.280 nan 0.000 0.589 30 K N 2.200 122.590 120.400 -0.017 0.000 2.307 30 K HA 0.328 4.648 4.320 0.000 0.000 0.240 30 K C -0.525 176.050 176.600 -0.040 0.000 1.214 30 K CA -0.081 56.191 56.287 -0.024 0.000 1.149 30 K CB -0.291 32.190 32.500 -0.032 0.000 1.668 30 K HN 0.645 nan 8.250 nan 0.000 0.314 31 T N -1.936 112.603 114.554 -0.025 0.000 2.900 31 T HA 0.455 4.806 4.350 0.000 0.000 0.295 31 T C -0.066 174.630 174.700 -0.006 0.000 1.044 31 T CA -0.793 61.286 62.100 -0.035 0.000 0.995 31 T CB 1.920 70.776 68.868 -0.020 0.000 1.072 31 T HN 0.152 nan 8.240 nan 0.000 0.473 32 T N 1.895 116.442 114.554 -0.011 0.000 2.942 32 T HA 0.676 5.026 4.350 0.000 0.000 0.289 32 T C -0.772 173.972 174.700 0.073 0.000 1.044 32 T CA -0.885 61.239 62.100 0.040 0.000 1.023 32 T CB 1.430 70.345 68.868 0.078 0.000 1.123 32 T HN 0.543 nan 8.240 nan 0.000 0.512 33 L N 1.518 122.801 121.223 0.100 0.000 2.289 33 L HA 0.580 4.920 4.340 0.000 0.000 0.285 33 L C -0.820 176.158 176.870 0.181 0.000 1.049 33 L CA -0.505 54.427 54.840 0.154 0.000 0.804 33 L CB 0.476 42.579 42.059 0.074 0.000 1.195 33 L HN 0.578 nan 8.230 nan 0.000 0.428 34 I N 3.714 124.453 120.570 0.281 0.000 2.465 34 I HA 0.366 4.537 4.170 0.000 0.000 0.291 34 I C -0.502 175.785 176.117 0.285 0.000 1.014 34 I CA -0.647 60.820 61.300 0.278 0.000 1.093 34 I CB 1.917 40.143 38.000 0.376 0.000 1.267 34 I HN 0.577 nan 8.210 nan 0.000 0.431 35 E N 4.983 125.301 120.200 0.197 0.000 2.207 35 E HA 0.537 4.887 4.350 0.000 0.000 0.270 35 E C -1.548 175.132 176.600 0.134 0.000 0.927 35 E CA -0.771 55.741 56.400 0.188 0.000 0.799 35 E CB 1.426 31.200 29.700 0.125 0.000 1.172 35 E HN 0.412 nan 8.360 nan 0.000 0.404 36 D N 0.306 120.783 120.400 0.128 0.000 10.696 36 D HA -0.125 4.515 4.640 0.000 0.000 0.338 36 D C 0.321 176.647 176.300 0.045 0.000 3.143 36 D CA 0.587 54.634 54.000 0.078 0.000 2.699 36 D CB -0.542 40.295 40.800 0.063 0.000 1.231 36 D HN 0.501 nan 8.370 nan 0.000 0.946 37 T N 0.690 115.258 114.554 0.023 0.000 2.708 37 T HA -0.162 4.188 4.350 0.000 0.000 0.266 37 T C 1.636 176.326 174.700 -0.016 0.000 1.037 37 T CA 1.489 63.585 62.100 -0.007 0.000 1.146 37 T CB 0.036 68.899 68.868 -0.009 0.000 0.865 37 T HN 0.356 nan 8.240 nan 0.000 0.435 38 E N 0.581 120.781 120.200 -0.001 0.000 2.047 38 E HA -0.064 4.286 4.350 0.000 0.000 0.191 38 E C -0.363 176.212 176.600 -0.041 0.000 0.987 38 E CA 1.284 57.678 56.400 -0.009 0.000 0.799 38 E CB -1.500 28.213 29.700 0.022 0.000 0.752 38 E HN 0.402 nan 8.360 nan 0.000 0.449 39 P HA -0.108 nan 4.420 nan 0.000 0.216 39 P C 1.733 179.036 177.300 0.004 0.000 1.153 39 P CA 0.955 64.034 63.100 -0.035 0.000 0.848 39 P CB -0.096 31.620 31.700 0.026 0.000 0.787 40 L N -1.844 119.389 121.223 0.017 0.000 2.079 40 L HA -0.181 4.159 4.340 0.000 0.000 0.210 40 L C 2.516 179.338 176.870 -0.080 0.000 1.081 40 L CA 1.537 56.363 54.840 -0.023 0.000 0.752 40 L CB -0.692 41.299 42.059 -0.115 0.000 0.896 40 L HN 0.008 nan 8.230 nan 0.000 0.433 41 M N -1.189 118.365 119.600 -0.077 0.000 2.200 41 M HA -0.168 4.312 4.480 0.000 0.000 0.265 41 M C 2.176 178.442 176.300 -0.057 0.000 1.066 41 M CA 1.263 56.519 55.300 -0.074 0.000 1.127 41 M CB -0.445 32.119 32.600 -0.060 0.000 1.379 41 M HN 0.132 nan 8.290 nan 0.000 0.420 42 E N 0.570 120.711 120.200 -0.099 0.000 2.072 42 E HA -0.130 4.221 4.350 0.000 0.000 0.191 42 E C 1.946 178.520 176.600 -0.044 0.000 0.985 42 E CA 1.573 57.877 56.400 -0.160 0.000 0.801 42 E CB -0.337 29.064 29.700 -0.498 0.000 0.750 42 E HN 0.452 nan 8.360 nan 0.000 0.452 43 C N -0.050 119.280 119.300 0.049 0.000 2.432 43 C HA -0.060 4.400 4.460 0.000 0.000 0.277 43 C C 2.652 177.791 174.990 0.248 0.000 1.249 43 C CA 0.761 59.910 59.018 0.218 0.000 1.725 43 C CB -1.029 26.954 27.740 0.406 0.000 2.028 43 C HN 0.468 nan 8.230 nan 0.000 0.477 44 I N 0.292 120.988 120.570 0.209 0.000 2.226 44 I HA -0.208 3.962 4.170 0.000 0.000 0.245 44 I C 2.811 178.976 176.117 0.081 0.000 1.100 44 I CA 1.491 62.882 61.300 0.151 0.000 1.374 44 I CB -0.536 37.451 38.000 -0.021 0.000 1.057 44 I HN 0.292 nan 8.210 nan 0.000 0.413 45 R N 1.103 121.629 120.500 0.043 0.000 2.083 45 R HA -0.192 4.148 4.340 0.000 0.000 0.237 45 R C 2.215 178.544 176.300 0.049 0.000 1.137 45 R CA 1.722 57.841 56.100 0.032 0.000 0.951 45 R CB -0.285 30.025 30.300 0.016 0.000 0.851 45 R HN 0.380 nan 8.270 nan 0.000 0.434 46 A N -0.658 122.201 122.820 0.065 0.000 2.209 46 A HA 0.113 4.433 4.320 0.000 0.000 0.212 46 A C 1.367 178.989 177.584 0.064 0.000 1.158 46 A CA 1.107 53.191 52.037 0.078 0.000 0.742 46 A CB -0.244 18.824 19.000 0.114 0.000 0.790 46 A HN 0.646 nan 8.150 nan 0.000 0.472 47 G N -1.956 106.880 108.800 0.060 0.000 2.144 47 G HA2 -0.157 3.803 3.960 0.000 0.000 0.218 47 G HA3 -0.157 3.803 3.960 0.000 0.000 0.218 47 G C 0.115 175.016 174.900 0.002 0.000 0.988 47 G CA -0.054 45.067 45.100 0.035 0.000 0.659 47 G HN 0.720 nan 8.290 nan 0.000 0.522 48 V N 2.641 122.556 119.914 0.002 0.000 2.655 48 V HA 0.305 4.425 4.120 0.000 0.000 0.300 48 V C 0.791 176.829 176.094 -0.095 0.000 1.044 48 V CA 0.084 62.296 62.300 -0.147 0.000 1.095 48 V CB 1.378 33.063 31.823 -0.230 0.000 0.952 48 V HN 0.506 nan 8.190 nan 0.000 0.485 49 Q N 4.257 123.942 119.800 -0.191 0.000 2.296 49 Q HA 0.476 4.816 4.340 0.000 0.000 0.257 49 Q C -1.154 174.725 176.000 -0.202 0.000 0.942 49 Q CA -0.257 55.489 55.803 -0.097 0.000 0.939 49 Q CB 1.098 29.790 28.738 -0.077 0.000 1.198 49 Q HN 0.520 nan 8.270 nan 0.000 0.429 50 F N 1.391 121.315 119.950 -0.043 0.000 2.425 50 F HA 0.332 4.859 4.527 -0.000 0.000 0.331 50 F C 1.415 177.196 175.800 -0.030 0.000 1.085 50 F CA -0.636 57.346 58.000 -0.031 0.000 1.028 50 F CB 1.185 40.164 39.000 -0.035 0.000 1.177 50 F HN 0.472 nan 8.300 nan 0.000 0.487 51 I N 0.230 120.895 120.570 0.158 0.000 2.867 51 I HA 0.104 4.274 4.170 0.000 0.000 0.265 51 I C -0.016 176.141 176.117 0.068 0.000 1.162 51 I CA 0.713 62.068 61.300 0.092 0.000 1.471 51 I CB 0.360 38.409 38.000 0.082 0.000 1.123 51 I HN 0.582 nan 8.210 nan 0.000 0.440 52 E N -0.575 119.674 120.200 0.082 0.000 2.419 52 E HA 0.328 4.678 4.350 0.000 0.000 0.285 52 E C -1.730 174.709 176.600 -0.268 0.000 1.079 52 E CA -0.343 55.959 56.400 -0.163 0.000 0.864 52 E CB 2.084 31.632 29.700 -0.253 0.000 1.216 52 E HN -0.250 nan 8.360 nan 0.000 0.428 53 V N 3.471 123.070 119.914 -0.525 0.000 2.555 53 V HA 0.574 4.694 4.120 0.000 0.000 0.302 53 V C -1.208 174.401 176.094 -0.810 0.000 1.038 53 V CA -0.461 61.532 62.300 -0.511 0.000 0.887 53 V CB 1.208 32.804 31.823 -0.379 0.000 0.991 53 V HN 0.559 nan 8.190 nan 0.000 0.434 54 Y N 1.574 121.567 120.300 -0.512 0.000 2.499 54 Y HA 0.810 5.360 4.550 -0.000 0.000 0.347 54 Y C 0.564 176.121 175.900 -0.572 0.000 0.987 54 Y CA -0.723 57.015 58.100 -0.602 0.000 1.044 54 Y CB 2.460 40.372 38.460 -0.914 0.000 1.245 54 Y HN 0.729 nan 8.280 nan 0.000 0.461 55 G N 0.254 108.962 108.800 -0.154 0.000 2.519 55 G HA2 0.514 4.475 3.960 0.000 0.000 0.307 55 G HA3 0.514 4.475 3.960 0.000 0.000 0.307 55 G C -1.287 173.621 174.900 0.012 0.000 1.266 55 G CA -1.062 43.996 45.100 -0.071 0.000 0.970 55 G HN 0.516 nan 8.290 nan 0.000 0.481 56 S N 0.527 116.265 115.700 0.062 0.000 2.549 56 S HA 0.347 4.817 4.470 0.000 0.000 0.283 56 S C 1.047 175.671 174.600 0.040 0.000 1.320 56 S CA -0.392 57.852 58.200 0.072 0.000 1.058 56 S CB 0.943 64.194 63.200 0.085 0.000 0.882 56 S HN 1.084 nan 8.310 nan 0.000 0.498 57 S N 2.095 117.817 115.700 0.037 0.000 2.558 57 S HA 0.471 4.941 4.470 0.000 0.000 0.288 57 S C 1.365 175.979 174.600 0.022 0.000 1.318 57 S CA -0.094 58.120 58.200 0.024 0.000 1.056 57 S CB 0.381 63.595 63.200 0.023 0.000 0.853 57 S HN 1.578 nan 8.310 nan 0.000 0.505 58 G N 0.544 109.353 108.800 0.015 0.000 2.259 58 G HA2 -0.167 3.793 3.960 0.000 0.000 0.217 58 G HA3 -0.167 3.793 3.960 0.000 0.000 0.217 58 G C 0.220 175.127 174.900 0.011 0.000 1.001 58 G CA 0.165 45.273 45.100 0.013 0.000 0.627 58 G HN 1.480 nan 8.290 nan 0.000 0.501 59 T N 1.652 116.213 114.554 0.012 0.000 2.876 59 T HA 0.663 5.014 4.350 0.000 0.000 0.289 59 T C -2.790 171.911 174.700 0.001 0.000 1.014 59 T CA -1.061 61.044 62.100 0.009 0.000 0.986 59 T CB 1.974 70.851 68.868 0.016 0.000 1.021 59 T HN 0.083 nan 8.240 nan 0.000 0.458 60 P HA 0.282 nan 4.420 nan 0.000 0.268 60 P C -0.647 176.644 177.300 -0.015 0.000 1.204 60 P CA -0.287 62.807 63.100 -0.010 0.000 0.768 60 P CB 0.295 31.990 31.700 -0.009 0.000 0.842 61 L N 2.474 123.680 121.223 -0.027 0.000 2.371 61 L HA 0.160 4.500 4.340 0.000 0.000 0.272 61 L C 1.082 177.930 176.870 -0.037 0.000 1.124 61 L CA -0.417 54.400 54.840 -0.039 0.000 0.816 61 L CB 0.315 42.338 42.059 -0.059 0.000 1.129 61 L HN 0.428 nan 8.230 nan 0.000 0.448 62 D N 4.303 124.681 120.400 -0.037 0.000 2.531 62 D HA -0.032 4.608 4.640 0.000 0.000 0.239 62 D C -1.685 174.591 176.300 -0.040 0.000 1.144 62 D CA -0.971 53.009 54.000 -0.034 0.000 0.869 62 D CB 1.622 42.402 40.800 -0.033 0.000 1.160 62 D HN 0.264 nan 8.370 nan 0.000 0.484 63 P HA -0.166 nan 4.420 nan 0.000 0.216 63 P C 0.990 178.267 177.300 -0.038 0.000 1.153 63 P CA 1.743 64.823 63.100 -0.034 0.000 0.858 63 P CB 0.123 31.808 31.700 -0.025 0.000 0.789 64 A N -0.696 122.103 122.820 -0.035 0.000 1.883 64 A HA -0.209 4.111 4.320 0.000 0.000 0.217 64 A C 2.156 179.709 177.584 -0.053 0.000 1.186 64 A CA 1.673 53.687 52.037 -0.038 0.000 0.624 64 A CB -1.696 17.286 19.000 -0.030 0.000 0.822 64 A HN 0.152 nan 8.150 nan 0.000 0.444 65 L N -0.074 121.111 121.223 -0.063 0.000 2.017 65 L HA -0.132 4.208 4.340 0.000 0.000 0.208 65 L C 2.368 179.177 176.870 -0.101 0.000 1.073 65 L CA 1.722 56.507 54.840 -0.092 0.000 0.745 65 L CB -0.695 41.305 42.059 -0.099 0.000 0.894 65 L HN 0.437 nan 8.230 nan 0.000 0.432 66 L N -0.626 120.545 121.223 -0.086 0.000 1.971 66 L HA -0.290 4.050 4.340 0.000 0.000 0.215 66 L C 2.378 179.204 176.870 -0.073 0.000 1.072 66 L CA 1.903 56.693 54.840 -0.084 0.000 0.758 66 L CB -0.940 41.078 42.059 -0.067 0.000 0.889 66 L HN 0.350 nan 8.230 nan 0.000 0.433 67 D N 0.213 120.578 120.400 -0.058 0.000 2.127 67 D HA -0.262 4.378 4.640 0.000 0.000 0.190 67 D C 2.315 178.582 176.300 -0.055 0.000 1.000 67 D CA 1.467 55.437 54.000 -0.049 0.000 0.839 67 D CB -0.128 40.648 40.800 -0.039 0.000 0.955 67 D HN 0.165 nan 8.370 nan 0.000 0.446 68 L N -0.172 121.013 121.223 -0.063 0.000 2.042 68 L HA -0.223 4.118 4.340 0.000 0.000 0.210 68 L C 2.300 179.121 176.870 -0.081 0.000 1.076 68 L CA 1.254 56.053 54.840 -0.067 0.000 0.749 68 L CB -0.279 41.734 42.059 -0.078 0.000 0.893 68 L HN 0.376 nan 8.230 nan 0.000 0.432 69 C N -0.614 118.624 119.300 -0.104 0.000 2.435 69 C HA -0.110 4.350 4.460 0.000 0.000 0.279 69 C C 2.891 177.830 174.990 -0.085 0.000 1.321 69 C CA 0.866 59.813 59.018 -0.117 0.000 1.752 69 C CB -1.000 26.648 27.740 -0.154 0.000 1.959 69 C HN 0.555 nan 8.230 nan 0.000 0.500 70 R N 1.020 121.478 120.500 -0.070 0.000 2.093 70 R HA -0.074 4.267 4.340 0.000 0.000 0.224 70 R C 1.885 178.159 176.300 -0.042 0.000 1.101 70 R CA 1.299 57.367 56.100 -0.054 0.000 0.979 70 R CB -0.600 29.672 30.300 -0.047 0.000 0.877 70 R HN 0.563 nan 8.270 nan 0.000 0.441 71 Q N 0.601 120.376 119.800 -0.042 0.000 1.985 71 Q HA -0.107 4.233 4.340 0.000 0.000 0.207 71 Q C 0.408 176.392 176.000 -0.027 0.000 0.996 71 Q CA 1.371 57.156 55.803 -0.032 0.000 0.851 71 Q CB -0.106 28.614 28.738 -0.031 0.000 0.921 71 Q HN 0.230 nan 8.270 nan 0.000 0.418 72 R N 1.397 121.879 120.500 -0.031 0.000 2.637 72 R HA 0.093 4.433 4.340 0.000 0.000 0.269 72 R C 0.304 176.587 176.300 -0.028 0.000 1.089 72 R CA 0.051 56.138 56.100 -0.021 0.000 1.177 72 R CB 0.079 30.371 30.300 -0.013 0.000 1.091 72 R HN 0.190 nan 8.270 nan 0.000 0.540 73 E N 1.792 121.980 120.200 -0.019 0.000 2.325 73 E HA 0.166 4.516 4.350 0.000 0.000 0.295 73 E C -0.136 176.446 176.600 -0.031 0.000 1.461 73 E CA -0.046 56.339 56.400 -0.025 0.000 1.698 73 E CB -0.436 29.253 29.700 -0.018 0.000 1.496 73 E HN 0.350 nan 8.360 nan 0.000 0.474 74 I N 2.745 123.285 120.570 -0.049 0.000 2.291 74 I HA 0.156 4.326 4.170 0.000 0.000 0.290 74 I C -2.104 173.948 176.117 -0.107 0.000 1.050 74 I CA -2.166 59.094 61.300 -0.067 0.000 1.245 74 I CB 0.641 38.585 38.000 -0.094 0.000 1.405 74 I HN -0.181 nan 8.210 nan 0.000 0.478 75 P HA 0.065 nan 4.420 nan 0.000 0.265 75 P C -0.621 176.547 177.300 -0.219 0.000 1.193 75 P CA 0.038 63.058 63.100 -0.134 0.000 0.765 75 P CB 0.672 32.304 31.700 -0.114 0.000 0.823 76 V N 4.920 124.708 119.914 -0.210 0.000 2.769 76 V HA 0.604 4.724 4.120 0.000 0.000 0.312 76 V C 0.359 176.317 176.094 -0.227 0.000 1.061 76 V CA -0.568 61.572 62.300 -0.266 0.000 0.931 76 V CB 2.054 33.760 31.823 -0.196 0.000 1.010 76 V HN 0.520 nan 8.190 nan 0.000 0.433 77 R N 2.199 122.541 120.500 -0.263 0.000 2.764 77 R HA 0.734 5.074 4.340 0.000 0.000 0.270 77 R C -1.987 174.296 176.300 -0.028 0.000 1.014 77 R CA -0.896 55.141 56.100 -0.106 0.000 0.904 77 R CB 2.270 32.547 30.300 -0.038 0.000 1.236 77 R HN 0.496 nan 8.270 nan 0.000 0.466 78 L N 1.865 123.099 121.223 0.019 0.000 2.334 78 L HA 0.611 4.951 4.340 0.000 0.000 0.273 78 L C -0.535 176.379 176.870 0.074 0.000 1.013 78 L CA -0.374 54.488 54.840 0.036 0.000 0.816 78 L CB 1.694 43.759 42.059 0.009 0.000 1.278 78 L HN 0.397 nan 8.230 nan 0.000 0.431 79 I N 1.224 121.841 120.570 0.078 0.000 2.436 79 I HA 0.205 4.375 4.170 0.000 0.000 0.289 79 I C -0.280 175.874 176.117 0.062 0.000 1.010 79 I CA -0.739 60.607 61.300 0.076 0.000 1.098 79 I CB 1.819 39.873 38.000 0.091 0.000 1.266 79 I HN 0.636 nan 8.210 nan 0.000 0.434 80 D N 5.103 125.530 120.400 0.045 0.000 2.571 80 D HA -0.048 4.592 4.640 0.000 0.000 0.231 80 D C 1.307 177.634 176.300 0.045 0.000 1.133 80 D CA 0.060 54.083 54.000 0.037 0.000 0.862 80 D CB 1.610 42.426 40.800 0.027 0.000 1.179 80 D HN 0.406 nan 8.370 nan 0.000 0.474 81 V N 2.703 122.643 119.914 0.042 0.000 2.317 81 V HA -0.285 3.835 4.120 0.000 0.000 0.251 81 V C 2.500 178.617 176.094 0.038 0.000 1.065 81 V CA 1.859 64.187 62.300 0.046 0.000 1.049 81 V CB -1.141 30.703 31.823 0.036 0.000 0.651 81 V HN 0.511 nan 8.190 nan 0.000 0.450 82 S N 0.851 116.567 115.700 0.028 0.000 2.365 82 S HA -0.165 4.305 4.470 0.000 0.000 0.225 82 S C 1.874 176.486 174.600 0.020 0.000 1.039 82 S CA 2.308 60.521 58.200 0.020 0.000 1.033 82 S CB -0.530 62.680 63.200 0.016 0.000 0.887 82 S HN 0.634 nan 8.310 nan 0.000 0.447 83 I N 1.138 121.722 120.570 0.023 0.000 2.179 83 I HA -0.131 4.040 4.170 0.000 0.000 0.242 83 I C 2.111 178.240 176.117 0.020 0.000 1.088 83 I CA 0.900 62.211 61.300 0.017 0.000 1.357 83 I CB -0.725 37.285 38.000 0.018 0.000 1.051 83 I HN 0.122 nan 8.210 nan 0.000 0.409 84 V N 1.016 120.961 119.914 0.051 0.000 2.636 84 V HA -0.293 3.828 4.120 0.000 0.000 0.258 84 V C 1.207 177.308 176.094 0.010 0.000 1.092 84 V CA 1.427 63.769 62.300 0.070 0.000 1.110 84 V CB -1.174 30.745 31.823 0.160 0.000 0.685 84 V HN 0.465 nan 8.190 nan 0.000 0.481 85 N N 1.777 120.483 118.700 0.010 0.000 3.059 85 N HA -0.022 4.719 4.740 0.000 0.000 0.321 85 N C 0.829 176.327 175.510 -0.020 0.000 1.224 85 N CA 0.058 53.104 53.050 -0.007 0.000 1.197 85 N CB -0.050 38.438 38.487 0.002 0.000 1.453 85 N HN 0.768 nan 8.380 nan 0.000 0.544 86 Q N -0.286 119.486 119.800 -0.046 0.000 2.110 86 Q HA 0.311 4.652 4.340 0.000 0.000 0.232 86 Q C -0.352 175.592 176.000 -0.093 0.000 0.810 86 Q CA -0.139 55.630 55.803 -0.056 0.000 1.083 86 Q CB 0.587 29.283 28.738 -0.070 0.000 1.193 86 Q HN 0.206 nan 8.270 nan 0.000 0.471 95 K N 0.273 120.767 120.400 0.158 0.000 2.334 95 K HA 0.384 4.704 4.320 0.000 0.000 0.195 95 K C 0.234 176.924 176.600 0.150 0.000 1.045 95 K CA 1.099 57.469 56.287 0.139 0.000 1.004 95 K CB 0.963 33.510 32.500 0.078 0.000 0.837 95 K HN 0.909 nan 8.250 nan 0.000 0.510 96 V N 1.024 121.042 119.914 0.173 0.000 2.841 96 V HA 0.699 4.819 4.120 0.000 0.000 0.310 96 V C -1.919 174.317 176.094 0.236 0.000 1.090 96 V CA -0.973 61.385 62.300 0.097 0.000 0.930 96 V CB 1.456 33.287 31.823 0.013 0.000 1.014 96 V HN 0.181 nan 8.190 nan 0.000 0.425 97 F N 3.188 123.196 119.950 0.097 0.000 2.741 97 F HA 0.973 5.500 4.527 -0.001 0.000 0.311 97 F C -0.373 175.548 175.800 0.201 0.000 1.149 97 F CA -0.337 57.742 58.000 0.132 0.000 0.930 97 F CB 1.402 40.479 39.000 0.128 0.000 1.312 97 F HN 0.796 nan 8.300 nan 0.000 0.450 98 G N 1.028 110.110 108.800 0.470 0.000 2.638 98 G HA2 0.598 4.559 3.960 0.000 0.000 0.302 98 G HA3 0.598 4.559 3.960 0.000 0.000 0.302 98 G C -2.255 172.999 174.900 0.590 0.000 1.365 98 G CA -1.030 44.346 45.100 0.460 0.000 0.987 98 G HN 1.093 nan 8.290 nan 0.000 0.495 99 I N 1.677 122.559 120.570 0.520 0.000 2.315 99 I HA 0.718 4.888 4.170 0.000 0.000 0.291 99 I C 0.233 176.442 176.117 0.152 0.000 1.006 99 I CA -0.505 60.991 61.300 0.326 0.000 1.265 99 I CB 1.027 39.210 38.000 0.304 0.000 1.387 99 I HN 0.618 nan 8.210 nan 0.000 0.475 100 A N 7.752 130.499 122.820 -0.122 0.000 2.423 100 A HA 0.689 5.010 4.320 0.000 0.000 0.304 100 A C -0.678 176.727 177.584 -0.298 0.000 1.104 100 A CA -0.890 50.835 52.037 -0.519 0.000 0.757 100 A CB 1.321 19.669 19.000 -1.086 0.000 1.313 100 A HN 0.718 nan 8.150 nan 0.000 0.423 101 R N 0.778 121.086 120.500 -0.320 0.000 2.265 101 R HA 0.366 4.706 4.340 0.000 0.000 0.314 101 R C -0.840 175.281 176.300 -0.300 0.000 1.053 101 R CA -0.415 55.550 56.100 -0.225 0.000 0.931 101 R CB 1.264 31.460 30.300 -0.174 0.000 1.024 101 R HN 0.500 nan 8.270 nan 0.000 0.457 102 V N 6.955 126.733 119.914 -0.226 0.000 2.450 102 V HA 0.035 4.155 4.120 0.000 0.000 0.281 102 V C -1.660 174.263 176.094 -0.285 0.000 1.019 102 V CA -1.032 61.105 62.300 -0.271 0.000 1.062 102 V CB 0.294 32.059 31.823 -0.096 0.000 0.979 102 V HN 0.631 nan 8.190 nan 0.000 0.477 103 P HA 0.119 nan 4.420 nan 0.000 0.271 103 P C -0.139 177.081 177.300 -0.135 0.000 1.233 103 P CA -0.570 62.362 63.100 -0.280 0.000 0.789 103 P CB 0.443 31.940 31.700 -0.338 0.000 0.951 104 R N 1.915 122.369 120.500 -0.077 0.000 2.442 104 R HA 0.204 4.544 4.340 0.000 0.000 0.291 104 R C -2.005 174.295 176.300 0.001 0.000 1.069 104 R CA -1.280 54.801 56.100 -0.031 0.000 1.022 104 R CB -0.781 29.504 30.300 -0.026 0.000 0.976 104 R HN 0.332 nan 8.270 nan 0.000 0.443 105 P HA -0.073 nan 4.420 nan 0.000 0.261 105 P C -0.802 176.515 177.300 0.030 0.000 1.173 105 P CA 0.309 63.433 63.100 0.041 0.000 0.760 105 P CB 0.591 32.309 31.700 0.029 0.000 0.783 106 A N 4.244 127.089 122.820 0.042 0.000 2.386 106 A HA 0.457 4.778 4.320 0.000 0.000 0.246 106 A C 0.665 178.247 177.584 -0.003 0.000 1.089 106 A CA -0.051 52.001 52.037 0.024 0.000 0.790 106 A CB 0.246 19.267 19.000 0.035 0.000 1.042 106 A HN 0.662 nan 8.150 nan 0.000 0.497 107 R N 0.637 121.126 120.500 -0.019 0.000 2.855 107 R HA 0.474 4.814 4.340 0.000 0.000 0.266 107 R C -0.400 175.838 176.300 -0.103 0.000 1.034 107 R CA -0.841 55.229 56.100 -0.050 0.000 0.944 107 R CB 0.140 30.423 30.300 -0.028 0.000 1.219 107 R HN 0.400 nan 8.270 nan 0.000 0.474 108 L N 1.590 122.695 121.223 -0.198 0.000 2.051 108 L HA -0.216 4.125 4.340 0.000 0.000 0.214 108 L C 2.658 179.363 176.870 -0.274 0.000 1.076 108 L CA 2.831 57.388 54.840 -0.471 0.000 0.758 108 L CB -1.395 40.230 42.059 -0.722 0.000 0.890 108 L HN 0.967 nan 8.230 nan 0.000 0.433 109 A N -0.742 122.061 122.820 -0.028 0.000 1.892 109 A HA -0.281 4.039 4.320 0.000 0.000 0.218 109 A C 2.043 179.688 177.584 0.102 0.000 1.188 109 A CA 2.075 54.185 52.037 0.122 0.000 0.631 109 A CB -0.791 18.262 19.000 0.089 0.000 0.822 109 A HN 0.475 nan 8.150 nan 0.000 0.447 110 D N 0.039 120.464 120.400 0.042 0.000 2.149 110 D HA -0.187 4.453 4.640 0.000 0.000 0.194 110 D C 1.861 178.199 176.300 0.064 0.000 1.001 110 D CA 1.560 55.587 54.000 0.045 0.000 0.849 110 D CB -0.412 40.403 40.800 0.024 0.000 0.939 110 D HN 0.585 nan 8.370 nan 0.000 0.449 111 I N 1.033 121.634 120.570 0.052 0.000 2.226 111 I HA -0.261 3.909 4.170 0.000 0.000 0.245 111 I C 2.530 178.759 176.117 0.186 0.000 1.100 111 I CA 1.112 62.469 61.300 0.094 0.000 1.374 111 I CB -0.271 37.754 38.000 0.043 0.000 1.057 111 I HN -0.064 nan 8.210 nan 0.000 0.413 112 A N 0.512 123.505 122.820 0.288 0.000 1.930 112 A HA -0.174 4.146 4.320 0.000 0.000 0.217 112 A C 2.190 179.856 177.584 0.136 0.000 1.175 112 A CA 1.358 53.549 52.037 0.257 0.000 0.627 112 A CB -0.483 18.690 19.000 0.288 0.000 0.815 112 A HN 0.450 nan 8.150 nan 0.000 0.443 113 E N -0.653 119.619 120.200 0.120 0.000 2.106 113 E HA -0.182 4.168 4.350 0.000 0.000 0.192 113 E C 2.194 178.835 176.600 0.069 0.000 0.984 113 E CA 0.989 57.437 56.400 0.080 0.000 0.806 113 E CB -0.180 29.563 29.700 0.071 0.000 0.750 113 E HN 0.578 nan 8.360 nan 0.000 0.458 114 R N 0.724 121.269 120.500 0.076 0.000 2.193 114 R HA -0.059 4.281 4.340 0.000 0.000 0.229 114 R C 0.407 176.746 176.300 0.065 0.000 1.110 114 R CA 0.851 56.991 56.100 0.067 0.000 0.988 114 R CB -0.130 30.212 30.300 0.070 0.000 0.871 114 R HN 0.193 nan 8.270 nan 0.000 0.458 115 G N -1.149 107.693 108.800 0.069 0.000 2.722 115 G HA2 0.206 4.166 3.960 0.000 0.000 0.686 115 G HA3 0.206 4.166 3.960 0.000 0.000 0.686 115 G C 0.043 174.980 174.900 0.061 0.000 1.282 115 G CA -0.444 44.692 45.100 0.059 0.000 0.817 115 G HN 0.795 nan 8.290 nan 0.000 0.605 116 G N 1.019 109.850 108.800 0.052 0.000 2.655 116 G HA2 0.354 4.315 3.960 0.000 0.000 0.680 116 G HA3 0.354 4.315 3.960 0.000 0.000 0.680 116 G C -0.430 174.501 174.900 0.052 0.000 1.302 116 G CA 0.354 45.482 45.100 0.047 0.000 0.872 116 G HN 1.426 nan 8.290 nan 0.000 0.540 117 D N -0.493 119.931 120.400 0.040 0.000 2.414 117 D HA 0.418 5.059 4.640 0.000 0.000 0.242 117 D C 0.722 177.064 176.300 0.071 0.000 1.129 117 D CA 0.168 54.195 54.000 0.044 0.000 0.885 117 D CB 1.486 42.303 40.800 0.027 0.000 1.198 117 D HN 0.520 nan 8.370 nan 0.000 0.437 118 V N 2.354 122.320 119.914 0.088 0.000 2.394 118 V HA 0.214 4.334 4.120 0.000 0.000 0.282 118 V C 0.332 176.491 176.094 0.107 0.000 1.031 118 V CA -0.863 61.504 62.300 0.111 0.000 0.881 118 V CB 1.697 33.623 31.823 0.170 0.000 0.982 118 V HN 0.210 nan 8.190 nan 0.000 0.451 119 V N 5.969 125.948 119.914 0.109 0.000 2.385 119 V HA 0.314 4.435 4.120 0.000 0.000 0.269 119 V C 0.029 176.194 176.094 0.119 0.000 1.043 119 V CA -0.301 62.095 62.300 0.159 0.000 0.906 119 V CB 1.509 33.388 31.823 0.094 0.000 0.995 119 V HN 0.640 nan 8.190 nan 0.000 0.467 120 V N 7.113 127.102 119.914 0.125 0.000 2.384 120 V HA 0.456 4.576 4.120 0.000 0.000 0.287 120 V C -0.076 176.043 176.094 0.042 0.000 1.020 120 V CA -0.504 61.807 62.300 0.017 0.000 0.850 120 V CB 1.557 33.298 31.823 -0.137 0.000 0.987 120 V HN 0.623 nan 8.190 nan 0.000 0.436 121 L N 3.831 125.072 121.223 0.031 0.000 2.307 121 L HA 0.597 4.937 4.340 0.000 0.000 0.282 121 L C -0.494 176.382 176.870 0.010 0.000 1.051 121 L CA -0.368 54.495 54.840 0.038 0.000 0.804 121 L CB 1.535 43.606 42.059 0.020 0.000 1.197 121 L HN 0.590 nan 8.230 nan 0.000 0.431 122 D N 1.894 122.303 120.400 0.014 0.000 2.438 122 D HA 0.452 5.092 4.640 0.000 0.000 0.257 122 D C 0.674 177.027 176.300 0.089 0.000 1.148 122 D CA 0.352 54.398 54.000 0.077 0.000 0.902 122 D CB 0.903 41.738 40.800 0.059 0.000 1.062 122 D HN 0.732 nan 8.370 nan 0.000 0.518 123 G N 2.146 110.995 108.800 0.081 0.000 2.136 123 G HA2 -0.232 3.728 3.960 0.000 0.000 0.242 123 G HA3 -0.232 3.728 3.960 0.000 0.000 0.242 123 G C 0.250 175.175 174.900 0.041 0.000 0.989 123 G CA 0.119 45.255 45.100 0.061 0.000 0.682 123 G HN 0.539 nan 8.290 nan 0.000 0.522 124 V N 0.194 120.128 119.914 0.034 0.000 2.470 124 V HA 0.388 4.508 4.120 0.000 0.000 0.276 124 V C 1.210 177.310 176.094 0.010 0.000 1.040 124 V CA 1.085 63.395 62.300 0.017 0.000 1.008 124 V CB 1.379 33.205 31.823 0.004 0.000 0.990 124 V HN 0.430 nan 8.190 nan 0.000 0.477 125 K N 3.592 123.996 120.400 0.006 0.000 2.474 125 K HA 0.405 4.725 4.320 0.000 0.000 0.204 125 K C 0.284 176.882 176.600 -0.003 0.000 1.220 125 K CA -0.134 56.156 56.287 0.004 0.000 0.966 125 K CB 0.717 33.222 32.500 0.008 0.000 1.049 125 K HN 0.508 nan 8.250 nan 0.000 0.554 126 I N 2.700 123.267 120.570 -0.006 0.000 2.494 126 I HA -0.076 4.094 4.170 0.000 0.000 0.289 126 I C 1.478 177.585 176.117 -0.016 0.000 1.106 126 I CA -0.042 61.251 61.300 -0.010 0.000 1.369 126 I CB 1.054 39.047 38.000 -0.011 0.000 1.410 126 I HN -0.097 nan 8.210 nan 0.000 0.523 127 V N 6.687 126.592 119.914 -0.015 0.000 2.490 127 V HA -0.193 3.927 4.120 0.000 0.000 0.250 127 V C 2.409 178.490 176.094 -0.023 0.000 1.061 127 V CA 2.171 64.460 62.300 -0.019 0.000 1.064 127 V CB -0.829 30.984 31.823 -0.016 0.000 0.670 127 V HN 1.044 nan 8.190 nan 0.000 0.461 128 G N 0.347 109.135 108.800 -0.020 0.000 2.442 128 G HA2 -0.293 3.668 3.960 0.000 0.000 0.219 128 G HA3 -0.293 3.668 3.960 0.000 0.000 0.219 128 G C 1.451 176.333 174.900 -0.031 0.000 1.141 128 G CA 1.063 46.150 45.100 -0.021 0.000 0.763 128 G HN 0.525 nan 8.290 nan 0.000 0.554 129 N N 0.651 119.331 118.700 -0.034 0.000 2.106 129 N HA -0.018 4.722 4.740 0.000 0.000 0.188 129 N C 2.284 177.759 175.510 -0.059 0.000 1.029 129 N CA 0.771 53.792 53.050 -0.048 0.000 0.848 129 N CB -0.313 38.148 38.487 -0.044 0.000 1.007 129 N HN 0.351 nan 8.380 nan 0.000 0.423 130 I N 0.497 121.038 120.570 -0.048 0.000 2.208 130 I HA -0.188 3.983 4.170 0.000 0.000 0.245 130 I C 2.382 178.466 176.117 -0.055 0.000 1.097 130 I CA 1.381 62.650 61.300 -0.052 0.000 1.363 130 I CB -0.747 37.230 38.000 -0.039 0.000 1.051 130 I HN 0.154 nan 8.210 nan 0.000 0.413 131 G N 0.552 109.326 108.800 -0.044 0.000 2.421 131 G HA2 -0.220 3.740 3.960 0.000 0.000 0.216 131 G HA3 -0.220 3.740 3.960 0.000 0.000 0.216 131 G C 1.894 176.768 174.900 -0.042 0.000 1.171 131 G CA 0.828 45.907 45.100 -0.036 0.000 0.775 131 G HN 0.489 nan 8.290 nan 0.000 0.543 132 A N 0.754 123.543 122.820 -0.050 0.000 1.908 132 A HA -0.004 4.316 4.320 0.000 0.000 0.218 132 A C 2.403 179.930 177.584 -0.095 0.000 1.181 132 A CA 1.395 53.393 52.037 -0.066 0.000 0.627 132 A CB -0.386 18.576 19.000 -0.064 0.000 0.818 132 A HN 0.391 nan 8.150 nan 0.000 0.445 133 I N -0.606 119.901 120.570 -0.105 0.000 2.315 133 I HA -0.197 3.973 4.170 0.000 0.000 0.248 133 I C 2.304 178.354 176.117 -0.112 0.000 1.117 133 I CA 0.862 62.080 61.300 -0.137 0.000 1.404 133 I CB -0.226 37.674 38.000 -0.166 0.000 1.071 133 I HN 0.155 nan 8.210 nan 0.000 0.419 134 V N 0.913 120.778 119.914 -0.082 0.000 2.343 134 V HA -0.312 3.808 4.120 0.000 0.000 0.247 134 V C 2.639 178.687 176.094 -0.076 0.000 1.051 134 V CA 2.160 64.427 62.300 -0.055 0.000 1.036 134 V CB -0.730 31.075 31.823 -0.030 0.000 0.654 134 V HN 0.436 nan 8.190 nan 0.000 0.451 135 R N -0.331 120.096 120.500 -0.122 0.000 2.066 135 R HA -0.147 4.194 4.340 0.000 0.000 0.232 135 R C 2.377 178.510 176.300 -0.278 0.000 1.131 135 R CA 2.068 57.990 56.100 -0.296 0.000 0.955 135 R CB -0.543 29.607 30.300 -0.249 0.000 0.851 135 R HN 0.508 nan 8.270 nan 0.000 0.432 136 T N 0.268 114.718 114.554 -0.173 0.000 2.684 136 T HA -0.118 4.232 4.350 0.000 0.000 0.267 136 T C 1.925 176.570 174.700 -0.090 0.000 1.036 136 T CA 1.811 63.835 62.100 -0.126 0.000 1.148 136 T CB -0.256 68.543 68.868 -0.115 0.000 0.863 136 T HN 0.286 nan 8.240 nan 0.000 0.436 137 S N 1.276 116.925 115.700 -0.085 0.000 2.370 137 S HA -0.073 4.397 4.470 0.000 0.000 0.226 137 S C 1.931 176.524 174.600 -0.011 0.000 1.033 137 S CA 0.864 59.038 58.200 -0.042 0.000 1.011 137 S CB -0.499 62.679 63.200 -0.035 0.000 0.852 137 S HN 0.278 nan 8.310 nan 0.000 0.457 138 L N 1.862 123.064 121.223 -0.034 0.000 2.005 138 L HA 0.047 4.387 4.340 0.000 0.000 0.207 138 L C 2.401 179.280 176.870 0.015 0.000 1.072 138 L CA 1.968 56.812 54.840 0.007 0.000 0.744 138 L CB -1.048 41.022 42.059 0.019 0.000 0.895 138 L HN 0.236 nan 8.230 nan 0.000 0.433 139 A N -0.746 122.038 122.820 -0.060 0.000 1.972 139 A HA -0.118 4.202 4.320 0.000 0.000 0.219 139 A C 2.058 179.730 177.584 0.147 0.000 1.169 139 A CA 1.843 53.876 52.037 -0.006 0.000 0.635 139 A CB -0.814 18.133 19.000 -0.088 0.000 0.810 139 A HN 0.502 nan 8.150 nan 0.000 0.446 140 L N -1.404 119.896 121.223 0.128 0.000 2.628 140 L HA 0.274 4.614 4.340 0.000 0.000 0.229 140 L C 1.381 178.332 176.870 0.136 0.000 1.137 140 L CA 0.413 55.352 54.840 0.164 0.000 0.909 140 L CB -0.118 41.954 42.059 0.022 0.000 1.137 140 L HN 0.561 nan 8.230 nan 0.000 0.470 141 G N 0.595 109.516 108.800 0.202 0.000 2.132 141 G HA2 -0.239 3.721 3.960 0.000 0.000 0.228 141 G HA3 -0.239 3.721 3.960 0.000 0.000 0.228 141 G C 0.392 175.348 174.900 0.093 0.000 1.000 141 G CA 0.038 45.259 45.100 0.202 0.000 0.693 141 G HN 0.481 nan 8.290 nan 0.000 0.515 142 A N -0.268 122.587 122.820 0.059 0.000 2.425 142 A HA 0.812 5.132 4.320 0.000 0.000 0.242 142 A C 1.735 179.356 177.584 0.062 0.000 1.077 142 A CA 0.903 52.969 52.037 0.048 0.000 0.781 142 A CB 0.465 19.487 19.000 0.037 0.000 1.020 142 A HN 1.752 nan 8.150 nan 0.000 0.494 143 A N 1.174 124.033 122.820 0.065 0.000 1.968 143 A HA 0.462 4.782 4.320 0.000 0.000 0.217 143 A C 1.255 178.879 177.584 0.067 0.000 1.169 143 A CA 1.789 53.870 52.037 0.073 0.000 0.638 143 A CB -0.520 18.531 19.000 0.085 0.000 0.812 143 A HN 2.396 nan 8.150 nan 0.000 0.446 144 G N -2.244 106.592 108.800 0.060 0.000 2.322 144 G HA2 0.452 4.412 3.960 0.000 0.000 0.295 144 G HA3 0.452 4.412 3.960 0.000 0.000 0.295 144 G C -1.582 173.339 174.900 0.035 0.000 1.369 144 G CA -0.607 44.520 45.100 0.044 0.000 0.821 144 G HN 0.272 nan 8.290 nan 0.000 0.536 145 I N 0.295 120.874 120.570 0.015 0.000 2.499 145 I HA 0.454 4.624 4.170 0.000 0.000 0.288 145 I C -0.438 175.675 176.117 -0.006 0.000 1.048 145 I CA -1.120 60.185 61.300 0.009 0.000 1.062 145 I CB 2.295 40.291 38.000 -0.006 0.000 1.238 145 I HN 0.245 nan 8.210 nan 0.000 0.426 146 V N 7.102 127.017 119.914 0.002 0.000 2.370 146 V HA 0.385 4.505 4.120 0.000 0.000 0.279 146 V C 0.008 176.110 176.094 0.014 0.000 1.029 146 V CA -0.472 61.823 62.300 -0.007 0.000 0.870 146 V CB 1.555 33.379 31.823 0.002 0.000 0.984 146 V HN 0.460 nan 8.190 nan 0.000 0.451 147 L N 5.997 127.227 121.223 0.012 0.000 2.276 147 L HA 0.552 4.892 4.340 0.000 0.000 0.286 147 L C -0.633 176.264 176.870 0.045 0.000 1.024 147 L CA -0.517 54.336 54.840 0.022 0.000 0.826 147 L CB 1.626 43.689 42.059 0.007 0.000 1.211 147 L HN 0.365 nan 8.230 nan 0.000 0.422 148 V N 2.372 122.332 119.914 0.076 0.000 2.384 148 V HA 0.250 4.370 4.120 0.000 0.000 0.287 148 V C -0.156 175.995 176.094 0.094 0.000 1.020 148 V CA -0.274 62.093 62.300 0.112 0.000 0.850 148 V CB 1.382 33.340 31.823 0.226 0.000 0.987 148 V HN 0.844 nan 8.190 nan 0.000 0.436 149 D N 2.672 123.114 120.400 0.069 0.000 2.873 149 D HA -0.169 4.472 4.640 0.000 0.000 0.228 149 D C 1.380 177.704 176.300 0.040 0.000 1.122 149 D CA 1.181 55.214 54.000 0.055 0.000 0.758 149 D CB -0.648 40.194 40.800 0.070 0.000 1.094 149 D HN 0.835 nan 8.370 nan 0.000 0.434 150 S N -1.009 114.709 115.700 0.031 0.000 2.524 150 S HA 0.045 4.515 4.470 0.000 0.000 0.216 150 S C 0.852 175.460 174.600 0.013 0.000 0.987 150 S CA 0.540 58.751 58.200 0.019 0.000 0.909 150 S CB 0.475 63.682 63.200 0.012 0.000 0.781 150 S HN 0.168 nan 8.310 nan 0.000 0.521 151 D N 0.411 120.820 120.400 0.015 0.000 3.012 151 D HA -0.117 4.524 4.640 0.000 0.000 0.222 151 D C -0.573 175.731 176.300 0.007 0.000 1.167 151 D CA 0.724 54.730 54.000 0.011 0.000 0.854 151 D CB -1.822 38.983 40.800 0.009 0.000 1.107 151 D HN 0.484 nan 8.370 nan 0.000 0.421 152 L N -0.386 120.841 121.223 0.007 0.000 2.334 152 L HA 0.539 4.879 4.340 0.000 0.000 0.277 152 L C 1.625 178.499 176.870 0.008 0.000 1.075 152 L CA -0.023 54.820 54.840 0.004 0.000 0.804 152 L CB 1.408 43.468 42.059 0.000 0.000 1.174 152 L HN 0.003 nan 8.230 nan 0.000 0.438 153 A N 1.511 124.336 122.820 0.008 0.000 1.997 153 A HA 0.134 4.455 4.320 0.000 0.000 0.212 153 A C 0.833 178.425 177.584 0.015 0.000 1.178 153 A CA 0.935 52.978 52.037 0.011 0.000 0.698 153 A CB 0.293 19.299 19.000 0.010 0.000 0.842 153 A HN 0.665 nan 8.150 nan 0.000 0.458 154 T N -2.055 112.510 114.554 0.017 0.000 2.868 154 T HA 0.437 4.787 4.350 0.000 0.000 0.306 154 T C 0.651 175.365 174.700 0.023 0.000 1.224 154 T CA -0.000 62.117 62.100 0.028 0.000 1.012 154 T CB 0.942 69.833 68.868 0.038 0.000 1.221 154 T HN 0.566 nan 8.240 nan 0.000 0.499 155 I N 1.162 121.752 120.570 0.033 0.000 3.251 155 I HA 0.386 4.556 4.170 0.000 0.000 0.277 155 I C 1.896 177.999 176.117 -0.023 0.000 1.268 155 I CA 0.793 62.089 61.300 -0.006 0.000 1.449 155 I CB -0.305 37.684 38.000 -0.018 0.000 1.083 155 I HN 0.541 nan 8.210 nan 0.000 0.464 156 A N 1.017 123.881 122.820 0.073 0.000 2.235 156 A HA -0.085 4.235 4.320 0.000 0.000 0.208 156 A C 0.962 178.584 177.584 0.063 0.000 1.172 156 A CA 0.137 52.255 52.037 0.134 0.000 0.786 156 A CB -0.707 18.431 19.000 0.230 0.000 0.804 156 A HN 0.589 nan 8.150 nan 0.000 0.479 157 D N 0.394 120.809 120.400 0.025 0.000 2.658 157 D HA -0.074 4.567 4.640 0.000 0.000 0.230 157 D C 1.007 177.311 176.300 0.006 0.000 1.118 157 D CA 0.350 54.358 54.000 0.013 0.000 0.848 157 D CB 0.351 41.151 40.800 -0.000 0.000 1.160 157 D HN 0.346 nan 8.370 nan 0.000 0.497 158 R N 3.069 123.578 120.500 0.015 0.000 2.193 158 R HA -0.108 4.232 4.340 0.000 0.000 0.229 158 R C 2.184 178.485 176.300 0.001 0.000 1.110 158 R CA 0.900 57.008 56.100 0.014 0.000 0.988 158 R CB 0.167 30.477 30.300 0.018 0.000 0.871 158 R HN 0.476 nan 8.270 nan 0.000 0.458 159 R N 0.023 120.520 120.500 -0.004 0.000 2.092 159 R HA -0.120 4.220 4.340 0.000 0.000 0.231 159 R C 2.092 178.382 176.300 -0.016 0.000 1.119 159 R CA 1.003 57.098 56.100 -0.009 0.000 0.970 159 R CB -0.303 29.991 30.300 -0.009 0.000 0.864 159 R HN 0.097 nan 8.270 nan 0.000 0.440 160 L N 0.817 122.024 121.223 -0.027 0.000 2.072 160 L HA -0.043 4.298 4.340 0.000 0.000 0.205 160 L C 1.873 178.704 176.870 -0.065 0.000 1.079 160 L CA 1.438 56.250 54.840 -0.046 0.000 0.752 160 L CB -0.387 41.637 42.059 -0.059 0.000 0.906 160 L HN 0.130 nan 8.230 nan 0.000 0.436 161 L N -0.725 120.457 121.223 -0.069 0.000 2.012 161 L HA -0.272 4.069 4.340 0.000 0.000 0.210 161 L C 2.807 179.666 176.870 -0.018 0.000 1.073 161 L CA 1.653 56.451 54.840 -0.071 0.000 0.748 161 L CB -0.332 41.715 42.059 -0.020 0.000 0.891 161 L HN 0.251 nan 8.230 nan 0.000 0.431 162 R N -0.601 119.899 120.500 -0.000 0.000 2.066 162 R HA -0.140 4.200 4.340 0.000 0.000 0.232 162 R C 2.300 178.609 176.300 0.014 0.000 1.131 162 R CA 1.475 57.584 56.100 0.014 0.000 0.955 162 R CB -0.354 29.953 30.300 0.011 0.000 0.851 162 R HN 0.382 nan 8.270 nan 0.000 0.432 163 A N -0.160 122.661 122.820 0.001 0.000 1.930 163 A HA -0.144 4.176 4.320 0.000 0.000 0.217 163 A C 1.984 179.575 177.584 0.013 0.000 1.175 163 A CA 1.818 53.856 52.037 0.001 0.000 0.627 163 A CB -0.557 18.436 19.000 -0.013 0.000 0.815 163 A HN 0.508 nan 8.150 nan 0.000 0.443 164 S N -1.672 114.036 115.700 0.014 0.000 2.603 164 S HA 0.103 4.573 4.470 0.000 0.000 0.220 164 S C 0.840 175.540 174.600 0.166 0.000 0.967 164 S CA 0.510 58.744 58.200 0.057 0.000 0.920 164 S CB -0.364 62.843 63.200 0.013 0.000 0.773 164 S HN 0.475 nan 8.310 nan 0.000 0.529 165 R N 0.493 121.058 120.500 0.109 0.000 3.502 165 R HA -0.171 4.169 4.340 0.000 0.000 0.266 165 R C 1.029 177.356 176.300 0.044 0.000 1.077 165 R CA 0.551 56.723 56.100 0.120 0.000 0.718 165 R CB -2.125 28.291 30.300 0.195 0.000 1.120 165 R HN 1.053 nan 8.270 nan 0.000 0.457 166 G N -2.119 106.674 108.800 -0.011 0.000 2.143 166 G HA2 -0.373 3.588 3.960 0.000 0.000 0.249 166 G HA3 -0.373 3.588 3.960 0.000 0.000 0.249 166 G C 0.226 174.999 174.900 -0.213 0.000 0.981 166 G CA 0.345 45.384 45.100 -0.102 0.000 0.665 166 G HN 0.472 nan 8.290 nan 0.000 0.528 167 Y N -0.798 119.472 120.300 -0.050 0.000 2.482 167 Y HA 0.336 4.886 4.550 -0.001 0.000 0.270 167 Y C 2.491 178.331 175.900 -0.100 0.000 1.152 167 Y CA 0.820 58.897 58.100 -0.038 0.000 1.292 167 Y CB 0.390 38.836 38.460 -0.023 0.000 1.070 167 Y HN 0.239 nan 8.280 nan 0.000 0.528 168 V N -0.403 119.421 119.914 -0.149 0.000 2.720 168 V HA -0.255 3.865 4.120 0.000 0.000 0.256 168 V C 1.066 176.961 176.094 -0.333 0.000 1.082 168 V CA 1.856 63.971 62.300 -0.308 0.000 1.101 168 V CB -0.432 31.105 31.823 -0.476 0.000 0.693 168 V HN 0.321 nan 8.190 nan 0.000 0.479 169 F N -0.695 119.279 119.950 0.040 0.000 2.695 169 F HA 0.282 4.810 4.527 0.001 0.000 0.303 169 F C 2.182 178.005 175.800 0.038 0.000 1.091 169 F CA 0.344 58.358 58.000 0.024 0.000 1.300 169 F CB -0.328 38.673 39.000 0.001 0.000 1.071 169 F HN 0.036 nan 8.300 nan 0.000 0.578 170 S N 0.598 116.408 115.700 0.182 0.000 2.470 170 S HA 0.205 4.675 4.470 0.000 0.000 0.225 170 S C 0.561 175.244 174.600 0.140 0.000 1.006 170 S CA 0.226 58.526 58.200 0.166 0.000 0.934 170 S CB -0.154 63.171 63.200 0.207 0.000 0.778 170 S HN 0.353 nan 8.310 nan 0.000 0.517 171 L N -1.897 119.398 121.223 0.121 0.000 2.409 171 L HA 0.707 5.048 4.340 0.000 0.000 0.255 171 L C -3.389 173.528 176.870 0.080 0.000 1.027 171 L CA -2.847 52.049 54.840 0.093 0.000 0.834 171 L CB 1.122 43.229 42.059 0.080 0.000 1.426 171 L HN -0.344 nan 8.230 nan 0.000 0.411 172 P HA 0.136 nan 4.420 nan 0.000 0.261 172 P C -0.875 176.441 177.300 0.026 0.000 1.203 172 P CA 0.153 63.280 63.100 0.045 0.000 0.767 172 P CB 0.764 32.482 31.700 0.030 0.000 0.785 173 V N 5.688 125.616 119.914 0.024 0.000 2.407 173 V HA 0.303 4.423 4.120 0.000 0.000 0.291 173 V C 0.060 176.152 176.094 -0.004 0.000 1.018 173 V CA -0.582 61.719 62.300 0.002 0.000 0.842 173 V CB 2.159 33.976 31.823 -0.010 0.000 0.996 173 V HN 0.173 nan 8.190 nan 0.000 0.426 174 V N 6.156 126.056 119.914 -0.023 0.000 2.487 174 V HA 0.473 4.593 4.120 0.000 0.000 0.298 174 V C -0.140 175.939 176.094 -0.025 0.000 1.028 174 V CA -0.675 61.605 62.300 -0.035 0.000 0.860 174 V CB 1.937 33.709 31.823 -0.085 0.000 0.991 174 V HN 0.662 nan 8.190 nan 0.000 0.427 175 L N 4.635 125.851 121.223 -0.012 0.000 2.313 175 L HA 0.743 5.083 4.340 0.000 0.000 0.282 175 L C 0.453 177.319 176.870 -0.006 0.000 1.092 175 L CA 0.297 55.136 54.840 -0.002 0.000 0.831 175 L CB 0.774 42.836 42.059 0.005 0.000 1.159 175 L HN 0.828 nan 8.230 nan 0.000 0.442 176 A N 3.100 125.924 122.820 0.007 0.000 2.569 176 A HA 0.671 4.991 4.320 0.000 0.000 0.290 176 A C -1.361 176.245 177.584 0.037 0.000 1.136 176 A CA -0.810 51.234 52.037 0.011 0.000 0.710 176 A CB 1.439 20.437 19.000 -0.003 0.000 1.303 176 A HN 0.576 nan 8.150 nan 0.000 0.413 177 D N -0.237 120.183 120.400 0.033 0.000 2.253 177 D HA 0.338 4.978 4.640 0.000 0.000 0.249 177 D C 1.071 177.395 176.300 0.040 0.000 1.049 177 D CA -0.401 53.618 54.000 0.033 0.000 0.929 177 D CB 1.675 42.484 40.800 0.014 0.000 1.176 177 D HN 0.622 nan 8.370 nan 0.000 0.437 178 R N 0.920 121.432 120.500 0.019 0.000 2.103 178 R HA -0.188 4.152 4.340 0.000 0.000 0.242 178 R C 1.602 177.817 176.300 -0.141 0.000 1.142 178 R CA 1.512 57.575 56.100 -0.060 0.000 0.960 178 R CB 0.147 30.369 30.300 -0.131 0.000 0.858 178 R HN 0.414 nan 8.270 nan 0.000 0.439 179 E N 0.513 120.663 120.200 -0.084 0.000 2.028 179 E HA -0.203 4.147 4.350 0.000 0.000 0.191 179 E C 1.831 178.425 176.600 -0.009 0.000 0.988 179 E CA 1.841 58.201 56.400 -0.067 0.000 0.799 179 E CB -0.089 29.585 29.700 -0.043 0.000 0.755 179 E HN 0.658 nan 8.360 nan 0.000 0.447 180 E N 0.641 120.854 120.200 0.021 0.000 2.153 180 E HA -0.138 4.212 4.350 0.000 0.000 0.194 180 E C 2.029 178.700 176.600 0.119 0.000 0.988 180 E CA 1.169 57.605 56.400 0.059 0.000 0.811 180 E CB -0.260 29.467 29.700 0.044 0.000 0.746 180 E HN 0.154 nan 8.360 nan 0.000 0.466 181 A N 1.655 124.548 122.820 0.123 0.000 1.858 181 A HA -0.122 4.198 4.320 0.000 0.000 0.216 181 A C 2.577 180.336 177.584 0.293 0.000 1.190 181 A CA 1.541 53.715 52.037 0.229 0.000 0.617 181 A CB -0.928 18.251 19.000 0.299 0.000 0.827 181 A HN 0.186 nan 8.150 nan 0.000 0.443 182 V N -0.077 119.934 119.914 0.162 0.000 2.343 182 V HA -0.226 3.894 4.120 0.000 0.000 0.247 182 V C 2.825 178.982 176.094 0.104 0.000 1.051 182 V CA 2.337 64.707 62.300 0.116 0.000 1.036 182 V CB -0.708 31.078 31.823 -0.062 0.000 0.654 182 V HN 0.570 nan 8.190 nan 0.000 0.451 183 S N -0.293 115.462 115.700 0.093 0.000 2.368 183 S HA -0.202 4.268 4.470 0.000 0.000 0.225 183 S C 1.771 176.438 174.600 0.112 0.000 1.030 183 S CA 1.982 60.229 58.200 0.078 0.000 0.999 183 S CB -0.451 62.790 63.200 0.069 0.000 0.844 183 S HN 0.687 nan 8.310 nan 0.000 0.459 184 F N 2.472 122.441 119.950 0.033 0.000 2.102 184 F HA -0.079 4.448 4.527 0.000 0.000 0.298 184 F C 1.738 177.561 175.800 0.039 0.000 1.105 184 F CA 1.277 59.299 58.000 0.036 0.000 1.239 184 F CB -0.482 38.544 39.000 0.045 0.000 0.991 184 F HN 0.083 nan 8.300 nan 0.000 0.474 185 L N 0.175 121.318 121.223 -0.133 0.000 2.017 185 L HA -0.210 4.131 4.340 0.000 0.000 0.208 185 L C 2.818 179.558 176.870 -0.217 0.000 1.073 185 L CA 1.620 56.297 54.840 -0.271 0.000 0.745 185 L CB -0.887 41.194 42.059 0.037 0.000 0.894 185 L HN 0.149 nan 8.230 nan 0.000 0.432 186 R N 0.951 121.395 120.500 -0.094 0.000 2.113 186 R HA -0.220 4.121 4.340 0.000 0.000 0.231 186 R C 1.560 177.797 176.300 -0.105 0.000 1.129 186 R CA 2.439 58.496 56.100 -0.071 0.000 0.915 186 R CB -0.472 29.811 30.300 -0.028 0.000 0.837 186 R HN 0.509 nan 8.270 nan 0.000 0.430 187 D N -0.636 119.703 120.400 -0.102 0.000 2.358 187 D HA -0.067 4.574 4.640 0.000 0.000 0.241 187 D C 0.529 176.747 176.300 -0.137 0.000 1.094 187 D CA 0.424 54.371 54.000 -0.088 0.000 0.907 187 D CB -0.287 40.489 40.800 -0.040 0.000 0.893 187 D HN 0.219 nan 8.370 nan 0.000 0.528 188 N N 0.296 118.853 118.700 -0.238 0.000 2.197 188 N HA -0.027 4.713 4.740 0.000 0.000 0.201 188 N C -0.585 174.821 175.510 -0.175 0.000 1.148 188 N CA 0.112 53.013 53.050 -0.249 0.000 0.883 188 N CB 0.671 38.874 38.487 -0.474 0.000 1.012 188 N HN -0.066 nan 8.380 nan 0.000 0.507 189 D N 0.745 121.055 120.400 -0.149 0.000 2.835 189 D HA -0.142 4.498 4.640 0.000 0.000 0.230 189 D C -0.428 175.817 176.300 -0.092 0.000 1.130 189 D CA 0.541 54.484 54.000 -0.095 0.000 0.738 189 D CB -1.778 38.982 40.800 -0.066 0.000 1.090 189 D HN 0.402 nan 8.370 nan 0.000 0.433 190 I N 0.251 120.747 120.570 -0.124 0.000 2.287 190 I HA 0.400 4.571 4.170 0.000 0.000 0.290 190 I C 1.102 177.188 176.117 -0.051 0.000 1.069 190 I CA -0.768 60.478 61.300 -0.089 0.000 1.237 190 I CB 0.986 38.916 38.000 -0.116 0.000 1.418 190 I HN 0.110 nan 8.210 nan 0.000 0.481 191 A N 7.499 130.299 122.820 -0.034 0.000 2.520 191 A HA 0.382 4.702 4.320 0.000 0.000 0.245 191 A C -0.221 177.354 177.584 -0.015 0.000 1.072 191 A CA -0.135 51.889 52.037 -0.022 0.000 0.761 191 A CB 0.073 19.059 19.000 -0.022 0.000 1.004 191 A HN 0.689 nan 8.150 nan 0.000 0.499 192 L N 1.347 122.568 121.223 -0.004 0.000 2.334 192 L HA 0.909 5.249 4.340 0.000 0.000 0.272 192 L C -0.284 176.566 176.870 -0.033 0.000 1.020 192 L CA -0.521 54.312 54.840 -0.011 0.000 0.812 192 L CB 1.279 43.354 42.059 0.026 0.000 1.264 192 L HN 0.660 nan 8.230 nan 0.000 0.439 193 M N 2.388 121.943 119.600 -0.074 0.000 2.530 193 M HA 0.599 5.080 4.480 0.000 0.000 0.307 193 M C -1.310 174.893 176.300 -0.163 0.000 1.161 193 M CA -0.853 54.391 55.300 -0.094 0.000 0.903 193 M CB 2.633 35.180 32.600 -0.088 0.000 1.711 193 M HN 0.450 nan 8.290 nan 0.000 0.451 194 V N 3.915 123.743 119.914 -0.144 0.000 2.398 194 V HA 0.352 4.473 4.120 0.000 0.000 0.286 194 V C -0.142 175.825 176.094 -0.210 0.000 1.026 194 V CA -0.866 61.318 62.300 -0.193 0.000 0.868 194 V CB 1.691 33.455 31.823 -0.099 0.000 0.982 194 V HN 0.603 nan 8.190 nan 0.000 0.443 195 L N 4.488 125.512 121.223 -0.331 0.000 2.360 195 L HA 0.490 4.830 4.340 0.000 0.000 0.276 195 L C -0.216 176.584 176.870 -0.116 0.000 1.121 195 L CA 0.832 55.526 54.840 -0.244 0.000 0.845 195 L CB 0.721 42.572 42.059 -0.347 0.000 1.143 195 L HN 0.779 nan 8.230 nan 0.000 0.452 196 D N 0.434 120.797 120.400 -0.061 0.000 2.663 196 D HA 0.166 4.806 4.640 0.000 0.000 0.233 196 D C -0.527 175.767 176.300 -0.011 0.000 1.240 196 D CA -0.303 53.682 54.000 -0.026 0.000 0.774 196 D CB 1.631 42.415 40.800 -0.026 0.000 1.443 196 D HN 0.530 nan 8.370 nan 0.000 0.441 197 T N 0.435 114.989 114.554 0.000 0.000 2.928 197 T HA 0.323 4.673 4.350 0.000 0.000 0.305 197 T C 0.133 174.832 174.700 -0.002 0.000 1.035 197 T CA 0.171 62.272 62.100 0.002 0.000 1.145 197 T CB 0.601 69.472 68.868 0.006 0.000 0.963 197 T HN 0.433 nan 8.240 nan 0.000 0.545 198 D N 0.148 120.547 120.400 -0.003 0.000 2.876 198 D HA -0.108 4.532 4.640 0.000 0.000 0.196 198 D C 0.766 177.062 176.300 -0.008 0.000 1.014 198 D CA 1.527 55.525 54.000 -0.004 0.000 1.012 198 D CB -1.555 39.244 40.800 -0.002 0.000 1.080 198 D HN 1.088 nan 8.370 nan 0.000 0.438 199 G N 0.681 109.474 108.800 -0.012 0.000 2.559 199 G HA2 0.237 4.198 3.960 0.000 0.000 0.235 199 G HA3 0.237 4.198 3.960 0.000 0.000 0.235 199 G C 0.972 175.863 174.900 -0.015 0.000 1.266 199 G CA 0.452 45.541 45.100 -0.018 0.000 0.847 199 G HN 0.188 nan 8.290 nan 0.000 0.583 200 D N -0.092 120.298 120.400 -0.016 0.000 2.183 200 D HA -0.046 4.595 4.640 0.000 0.000 0.203 200 D C 0.975 177.266 176.300 -0.014 0.000 0.969 200 D CA 0.042 54.034 54.000 -0.013 0.000 0.842 200 D CB 0.104 40.897 40.800 -0.012 0.000 0.957 200 D HN 0.236 nan 8.370 nan 0.000 0.484 201 L N 1.272 122.485 121.223 -0.018 0.000 2.276 201 L HA 0.506 4.846 4.340 0.000 0.000 0.286 201 L C 0.563 177.424 176.870 -0.015 0.000 1.061 201 L CA -0.507 54.323 54.840 -0.018 0.000 0.807 201 L CB 1.144 43.189 42.059 -0.023 0.000 1.177 201 L HN 0.067 nan 8.230 nan 0.000 0.429 202 G N 3.245 112.039 108.800 -0.010 0.000 2.491 202 G HA2 0.231 4.191 3.960 0.000 0.000 0.242 202 G HA3 0.231 4.191 3.960 0.000 0.000 0.242 202 G C 0.785 175.681 174.900 -0.005 0.000 1.266 202 G CA -0.064 45.033 45.100 -0.005 0.000 0.844 202 G HN 0.649 nan 8.290 nan 0.000 0.571 203 V N 1.919 121.834 119.914 0.002 0.000 2.720 203 V HA -0.070 4.050 4.120 0.000 0.000 0.256 203 V C 2.519 178.615 176.094 0.005 0.000 1.082 203 V CA 1.757 64.061 62.300 0.005 0.000 1.101 203 V CB -0.359 31.478 31.823 0.024 0.000 0.693 203 V HN 0.768 nan 8.190 nan 0.000 0.479 204 K N -0.433 119.971 120.400 0.007 0.000 2.439 204 K HA -0.088 4.232 4.320 0.000 0.000 0.197 204 K C 1.001 177.596 176.600 -0.009 0.000 1.041 204 K CA 1.089 57.379 56.287 0.004 0.000 0.970 204 K CB -0.044 32.462 32.500 0.011 0.000 0.773 204 K HN 0.522 nan 8.250 nan 0.000 0.479 205 D N 0.271 120.664 120.400 -0.012 0.000 2.349 205 D HA -0.039 4.601 4.640 0.000 0.000 0.214 205 D C 1.402 177.687 176.300 -0.024 0.000 1.063 205 D CA 0.048 54.038 54.000 -0.017 0.000 0.847 205 D CB 0.355 41.147 40.800 -0.014 0.000 0.933 205 D HN 0.011 nan 8.370 nan 0.000 0.513 206 L N 0.993 122.200 121.223 -0.027 0.000 2.083 206 L HA 0.026 4.366 4.340 0.000 0.000 0.209 206 L C 2.281 179.126 176.870 -0.042 0.000 1.083 206 L CA 1.418 56.237 54.840 -0.033 0.000 0.752 206 L CB -1.063 40.978 42.059 -0.031 0.000 0.899 206 L HN 0.069 nan 8.230 nan 0.000 0.433 207 G N -1.554 107.215 108.800 -0.052 0.000 2.509 207 G HA2 -0.221 3.739 3.960 0.000 0.000 0.218 207 G HA3 -0.221 3.739 3.960 0.000 0.000 0.218 207 G C 1.263 176.137 174.900 -0.044 0.000 1.124 207 G CA 0.562 45.626 45.100 -0.061 0.000 0.776 207 G HN 0.345 nan 8.290 nan 0.000 0.547 208 D N 0.001 120.381 120.400 -0.034 0.000 2.144 208 D HA -0.068 4.572 4.640 0.000 0.000 0.199 208 D C 1.574 177.860 176.300 -0.023 0.000 0.984 208 D CA 0.384 54.369 54.000 -0.025 0.000 0.834 208 D CB -0.051 40.736 40.800 -0.020 0.000 0.955 208 D HN 0.258 nan 8.370 nan 0.000 0.465 209 R N 1.079 121.564 120.500 -0.025 0.000 2.399 209 R HA 0.186 4.526 4.340 0.000 0.000 0.324 209 R C 0.943 177.229 176.300 -0.022 0.000 1.030 209 R CA -0.076 56.011 56.100 -0.023 0.000 0.984 209 R CB 0.675 30.961 30.300 -0.024 0.000 0.961 209 R HN -0.086 nan 8.270 nan 0.000 0.433 210 A N 4.577 127.386 122.820 -0.018 0.000 1.933 210 A HA -0.096 4.224 4.320 0.000 0.000 0.218 210 A C 0.539 178.115 177.584 -0.013 0.000 1.175 210 A CA 1.133 53.161 52.037 -0.015 0.000 0.628 210 A CB -0.099 18.894 19.000 -0.011 0.000 0.814 210 A HN 0.771 nan 8.150 nan 0.000 0.444 211 D N -0.437 119.955 120.400 -0.013 0.000 2.383 211 D HA 0.287 4.927 4.640 0.000 0.000 0.248 211 D C 0.625 176.918 176.300 -0.011 0.000 1.170 211 D CA -0.335 53.658 54.000 -0.011 0.000 0.977 211 D CB 0.510 41.302 40.800 -0.013 0.000 1.120 211 D HN 0.509 nan 8.370 nan 0.000 0.481 212 R N -0.059 120.438 120.500 -0.006 0.000 2.774 212 R HA 0.412 4.753 4.340 0.000 0.000 0.269 212 R C 0.110 176.407 176.300 -0.005 0.000 1.068 212 R CA -0.154 55.945 56.100 -0.000 0.000 1.180 212 R CB 0.608 30.915 30.300 0.011 0.000 1.077 212 R HN 0.524 nan 8.270 nan 0.000 0.513 213 M N -0.577 119.024 119.600 0.002 0.000 2.721 213 M HA 0.658 5.138 4.480 0.000 0.000 0.271 213 M C -1.798 174.510 176.300 0.014 0.000 1.259 213 M CA -1.086 54.212 55.300 -0.003 0.000 0.835 213 M CB 2.407 34.997 32.600 -0.017 0.000 1.689 213 M HN 0.671 nan 8.290 nan 0.000 0.470 214 A N 2.273 125.098 122.820 0.008 0.000 2.305 214 A HA 0.770 5.091 4.320 0.000 0.000 0.322 214 A C -1.072 176.486 177.584 -0.045 0.000 1.187 214 A CA -0.702 51.345 52.037 0.017 0.000 0.825 214 A CB 0.915 19.942 19.000 0.045 0.000 1.164 214 A HN 0.688 nan 8.150 nan 0.000 0.498 215 L N 3.157 124.346 121.223 -0.057 0.000 2.313 215 L HA 0.502 4.842 4.340 0.000 0.000 0.283 215 L C -0.359 176.287 176.870 -0.374 0.000 1.013 215 L CA -0.400 54.299 54.840 -0.235 0.000 0.816 215 L CB 1.137 43.084 42.059 -0.186 0.000 1.236 215 L HN 0.440 nan 8.230 nan 0.000 0.419 216 V N 4.040 123.616 119.914 -0.564 0.000 2.459 216 V HA 0.524 4.644 4.120 0.000 0.000 0.295 216 V C -0.485 175.205 176.094 -0.672 0.000 1.029 216 V CA -0.525 61.456 62.300 -0.532 0.000 0.874 216 V CB 1.697 33.190 31.823 -0.550 0.000 0.985 216 V HN 0.420 nan 8.190 nan 0.000 0.438 217 F N 1.898 121.740 119.950 -0.181 0.000 2.520 217 F HA 0.786 5.314 4.527 0.002 0.000 0.322 217 F C 0.780 176.520 175.800 -0.100 0.000 1.103 217 F CA -0.469 57.465 58.000 -0.110 0.000 0.926 217 F CB 2.118 41.070 39.000 -0.080 0.000 1.154 217 F HN 0.621 nan 8.300 nan 0.000 0.453 218 G N 0.393 109.251 108.800 0.097 0.000 2.521 218 G HA2 0.511 4.471 3.960 0.000 0.000 0.323 218 G HA3 0.511 4.471 3.960 0.000 0.000 0.323 218 G C -0.407 174.538 174.900 0.074 0.000 1.211 218 G CA -0.653 44.487 45.100 0.066 0.000 0.979 218 G HN 0.742 nan 8.290 nan 0.000 0.490 219 S N -1.057 114.675 115.700 0.054 0.000 2.626 219 S HA 0.131 4.601 4.470 0.000 0.000 0.257 219 S C 1.448 176.069 174.600 0.035 0.000 1.288 219 S CA 0.642 58.866 58.200 0.040 0.000 0.980 219 S CB 0.780 64.000 63.200 0.034 0.000 0.975 219 S HN 0.809 nan 8.310 nan 0.000 0.577 220 E N 2.014 122.229 120.200 0.024 0.000 2.002 220 E HA -0.331 4.019 4.350 0.000 0.000 0.213 220 E C 1.735 178.347 176.600 0.021 0.000 1.024 220 E CA 1.773 58.184 56.400 0.019 0.000 0.876 220 E CB -0.990 28.717 29.700 0.012 0.000 0.799 220 E HN 0.839 nan 8.360 nan 0.000 0.497 221 K N 1.192 121.602 120.400 0.018 0.000 1.974 221 K HA -0.181 4.140 4.320 0.000 0.000 0.231 221 K C 2.501 179.114 176.600 0.023 0.000 1.035 221 K CA 1.855 58.153 56.287 0.018 0.000 1.044 221 K CB -1.375 31.135 32.500 0.017 0.000 0.738 221 K HN 0.322 nan 8.250 nan 0.000 0.447 222 G N 0.640 109.456 108.800 0.027 0.000 2.440 222 G HA2 0.128 4.088 3.960 0.000 0.000 0.218 222 G HA3 0.128 4.088 3.960 0.000 0.000 0.218 222 G C 0.878 175.799 174.900 0.035 0.000 1.154 222 G CA 0.956 46.075 45.100 0.031 0.000 0.767 222 G HN 0.880 nan 8.290 nan 0.000 0.552 223 G N -0.603 108.220 108.800 0.039 0.000 2.615 223 G HA2 0.010 3.970 3.960 0.000 0.000 0.218 223 G HA3 0.010 3.970 3.960 0.000 0.000 0.218 223 G C -2.972 171.960 174.900 0.054 0.000 1.339 223 G CA -0.241 44.883 45.100 0.040 0.000 0.884 223 G HN 0.526 nan 8.290 nan 0.000 0.559 224 P HA 0.492 nan 4.420 nan 0.000 0.286 224 P C 0.458 177.842 177.300 0.141 0.000 1.261 224 P CA 0.174 63.334 63.100 0.100 0.000 0.821 224 P CB 1.558 33.288 31.700 0.050 0.000 1.013 225 S N 0.984 116.806 115.700 0.204 0.000 2.632 225 S HA 0.219 4.689 4.470 0.000 0.000 0.254 225 S C 1.636 176.304 174.600 0.113 0.000 1.291 225 S CA 0.369 58.647 58.200 0.130 0.000 0.974 225 S CB -0.701 62.558 63.200 0.099 0.000 1.016 225 S HN 0.520 nan 8.310 nan 0.000 0.579 226 G N -0.638 108.186 108.800 0.040 0.000 2.453 226 G HA2 0.071 4.031 3.960 0.000 0.000 0.215 226 G HA3 0.071 4.031 3.960 0.000 0.000 0.215 226 G C 1.350 176.239 174.900 -0.018 0.000 1.147 226 G CA 0.207 45.318 45.100 0.019 0.000 0.802 226 G HN 0.562 nan 8.290 nan 0.000 0.535 227 L N -0.323 120.838 121.223 -0.104 0.000 1.997 227 L HA -0.169 4.171 4.340 0.000 0.000 0.216 227 L C 2.721 179.480 176.870 -0.186 0.000 1.074 227 L CA 1.468 56.181 54.840 -0.212 0.000 0.763 227 L CB -0.516 41.312 42.059 -0.385 0.000 0.890 227 L HN 0.181 nan 8.230 nan 0.000 0.434 228 F N -0.386 119.565 119.950 0.003 0.000 2.146 228 F HA -0.221 4.306 4.527 0.001 0.000 0.298 228 F C 2.711 178.504 175.800 -0.013 0.000 1.096 228 F CA 1.166 59.164 58.000 -0.003 0.000 1.275 228 F CB -0.765 38.232 39.000 -0.005 0.000 1.008 228 F HN 0.036 nan 8.300 nan 0.000 0.480 229 Q N 0.337 120.243 119.800 0.177 0.000 2.368 229 Q HA -0.193 4.147 4.340 0.000 0.000 0.210 229 Q C 1.584 177.613 176.000 0.048 0.000 0.982 229 Q CA 1.541 57.396 55.803 0.087 0.000 0.884 229 Q CB -0.227 28.549 28.738 0.064 0.000 0.933 229 Q HN 0.505 nan 8.270 nan 0.000 0.460 230 E N -1.765 118.457 120.200 0.037 0.000 2.216 230 E HA 0.084 4.435 4.350 0.000 0.000 0.192 230 E C 1.437 178.047 176.600 0.016 0.000 0.973 230 E CA 0.612 57.020 56.400 0.013 0.000 0.851 230 E CB 0.140 29.835 29.700 -0.007 0.000 0.804 230 E HN 0.334 nan 8.360 nan 0.000 0.477 231 A N 1.131 123.969 122.820 0.031 0.000 2.178 231 A HA 0.070 4.390 4.320 0.000 0.000 0.211 231 A C 1.292 178.899 177.584 0.038 0.000 1.157 231 A CA -0.106 51.950 52.037 0.032 0.000 0.780 231 A CB 0.085 19.111 19.000 0.043 0.000 0.828 231 A HN 0.124 nan 8.150 nan 0.000 0.476 232 S N -0.008 115.719 115.700 0.045 0.000 2.558 232 S HA 0.298 4.768 4.470 0.000 0.000 0.288 232 S C 0.988 175.592 174.600 0.007 0.000 1.318 232 S CA 0.175 58.392 58.200 0.027 0.000 1.056 232 S CB 0.700 63.913 63.200 0.021 0.000 0.853 232 S HN 0.804 nan 8.310 nan 0.000 0.505 233 A N 3.731 126.549 122.820 -0.004 0.000 2.370 233 A HA 0.609 4.929 4.320 0.000 0.000 0.238 233 A C 0.937 178.512 177.584 -0.016 0.000 1.289 233 A CA 0.320 52.351 52.037 -0.011 0.000 0.885 233 A CB -1.058 17.933 19.000 -0.014 0.000 0.961 233 A HN 1.641 nan 8.150 nan 0.000 0.499 234 G N -1.465 107.324 108.800 -0.018 0.000 2.333 234 G HA2 0.425 4.385 3.960 0.000 0.000 0.330 234 G HA3 0.425 4.385 3.960 0.000 0.000 0.330 234 G C -0.574 174.304 174.900 -0.036 0.000 1.465 234 G CA -0.235 44.850 45.100 -0.024 0.000 0.996 234 G HN 0.974 nan 8.290 nan 0.000 0.655 235 T N -2.110 112.423 114.554 -0.035 0.000 2.855 235 T HA 0.781 5.132 4.350 0.000 0.000 0.281 235 T C -0.407 174.264 174.700 -0.049 0.000 1.007 235 T CA -0.823 61.249 62.100 -0.046 0.000 1.009 235 T CB 2.119 70.967 68.868 -0.033 0.000 0.983 235 T HN 1.251 nan 8.240 nan 0.000 0.455 236 V N 2.294 122.168 119.914 -0.067 0.000 2.604 236 V HA 0.770 4.890 4.120 0.000 0.000 0.305 236 V C 0.100 176.167 176.094 -0.044 0.000 1.043 236 V CA -0.833 61.433 62.300 -0.057 0.000 0.888 236 V CB 1.714 33.493 31.823 -0.074 0.000 0.995 236 V HN 1.175 nan 8.190 nan 0.000 0.429 237 S N 5.162 120.848 115.700 -0.023 0.000 2.513 237 S HA 0.754 5.225 4.470 0.000 0.000 0.299 237 S C -0.897 173.705 174.600 0.003 0.000 1.087 237 S CA -0.632 57.563 58.200 -0.009 0.000 1.012 237 S CB 1.333 64.529 63.200 -0.007 0.000 1.044 237 S HN 0.529 nan 8.310 nan 0.000 0.485 238 I N 4.138 124.717 120.570 0.014 0.000 2.312 238 I HA 0.353 4.524 4.170 0.000 0.000 0.290 238 I C -2.192 173.934 176.117 0.015 0.000 1.008 238 I CA -2.366 58.946 61.300 0.021 0.000 1.226 238 I CB 1.453 39.474 38.000 0.035 0.000 1.371 238 I HN 0.506 nan 8.210 nan 0.000 0.468 239 P HA 0.191 nan 4.420 nan 0.000 0.265 239 P C -0.641 176.664 177.300 0.008 0.000 1.193 239 P CA 0.245 63.350 63.100 0.009 0.000 0.765 239 P CB 0.562 32.267 31.700 0.008 0.000 0.823 240 M N 1.531 121.136 119.600 0.007 0.000 2.775 240 M HA 0.279 4.760 4.480 0.000 0.000 0.296 240 M C 1.267 177.569 176.300 0.004 0.000 1.248 240 M CA -0.999 54.304 55.300 0.006 0.000 0.800 240 M CB 1.611 34.215 32.600 0.007 0.000 1.765 240 M HN 0.190 nan 8.290 nan 0.000 0.472 241 L N 0.190 121.415 121.223 0.003 0.000 2.046 241 L HA -0.034 4.307 4.340 0.000 0.000 0.208 241 L C 0.730 177.602 176.870 0.002 0.000 1.077 241 L CA 1.392 56.233 54.840 0.002 0.000 0.747 241 L CB 0.082 42.142 42.059 0.001 0.000 0.896 241 L HN 0.803 nan 8.230 nan 0.000 0.432 242 S N -2.479 113.223 115.700 0.003 0.000 2.564 242 S HA 0.194 4.664 4.470 0.000 0.000 0.274 242 S C 0.604 175.206 174.600 0.003 0.000 1.124 242 S CA -0.054 58.148 58.200 0.003 0.000 0.869 242 S CB 1.818 65.019 63.200 0.002 0.000 1.105 242 S HN 0.228 nan 8.310 nan 0.000 0.472 243 S N 1.067 116.769 115.700 0.003 0.000 2.603 243 S HA 0.029 4.499 4.470 0.000 0.000 0.220 243 S C 1.232 175.835 174.600 0.004 0.000 0.967 243 S CA 0.745 58.948 58.200 0.004 0.000 0.920 243 S CB -0.928 62.273 63.200 0.003 0.000 0.773 243 S HN 0.966 nan 8.310 nan 0.000 0.529 244 T N -1.916 112.641 114.554 0.004 0.000 3.060 244 T HA 0.290 4.641 4.350 0.000 0.000 0.249 244 T C 0.391 175.094 174.700 0.006 0.000 1.079 244 T CA -0.312 61.790 62.100 0.005 0.000 1.013 244 T CB -0.028 68.843 68.868 0.004 0.000 0.975 244 T HN 0.393 nan 8.240 nan 0.000 0.518 245 E N 1.879 122.083 120.200 0.005 0.000 2.376 245 E HA 0.528 4.878 4.350 0.000 0.000 0.254 245 E C -0.240 176.366 176.600 0.008 0.000 1.213 245 E CA -0.349 56.054 56.400 0.006 0.000 0.945 245 E CB 0.801 30.504 29.700 0.005 0.000 1.057 245 E HN 0.505 nan 8.360 nan 0.000 0.479 246 S N -0.073 115.633 115.700 0.009 0.000 2.550 246 S HA 0.518 4.988 4.470 0.000 0.000 0.270 246 S C -1.088 173.519 174.600 0.012 0.000 1.145 246 S CA -0.989 57.218 58.200 0.013 0.000 0.852 246 S CB 0.601 63.810 63.200 0.015 0.000 1.119 246 S HN 0.307 nan 8.310 nan 0.000 0.465 247 L N 2.309 123.541 121.223 0.016 0.000 2.344 247 L HA 0.513 4.853 4.340 0.000 0.000 0.272 247 L C 0.901 177.776 176.870 0.009 0.000 1.035 247 L CA -1.019 53.827 54.840 0.010 0.000 0.807 247 L CB 0.832 42.898 42.059 0.012 0.000 1.237 247 L HN 0.834 nan 8.230 nan 0.000 0.442 248 N N 0.983 119.681 118.700 -0.003 0.000 2.232 248 N HA -0.121 4.619 4.740 0.000 0.000 0.251 248 N C 0.842 176.341 175.510 -0.018 0.000 1.242 248 N CA 0.355 53.397 53.050 -0.012 0.000 0.837 248 N CB 1.197 39.671 38.487 -0.022 0.000 1.079 248 N HN 0.554 nan 8.380 nan 0.000 0.461 249 V N 3.309 123.209 119.914 -0.023 0.000 2.407 249 V HA -0.195 3.925 4.120 0.000 0.000 0.248 249 V C 2.467 178.477 176.094 -0.139 0.000 1.055 249 V CA 2.580 64.854 62.300 -0.042 0.000 1.049 249 V CB -0.653 31.154 31.823 -0.027 0.000 0.662 249 V HN 0.860 nan 8.190 nan 0.000 0.455 250 S N -0.888 114.737 115.700 -0.124 0.000 2.368 250 S HA -0.160 4.310 4.470 0.000 0.000 0.225 250 S C 1.918 176.435 174.600 -0.139 0.000 1.030 250 S CA 2.013 60.121 58.200 -0.154 0.000 0.999 250 S CB -0.283 62.854 63.200 -0.105 0.000 0.844 250 S HN 0.487 nan 8.310 nan 0.000 0.459 251 V N 1.382 121.244 119.914 -0.087 0.000 2.343 251 V HA -0.117 4.004 4.120 0.000 0.000 0.247 251 V C 2.705 178.768 176.094 -0.052 0.000 1.051 251 V CA 2.116 64.379 62.300 -0.062 0.000 1.036 251 V CB -1.098 30.703 31.823 -0.036 0.000 0.654 251 V HN 0.481 nan 8.190 nan 0.000 0.451 252 S N -0.106 115.571 115.700 -0.038 0.000 2.370 252 S HA -0.175 4.295 4.470 0.000 0.000 0.226 252 S C 2.031 176.632 174.600 0.001 0.000 1.033 252 S CA 1.570 59.793 58.200 0.039 0.000 1.011 252 S CB -0.251 63.028 63.200 0.132 0.000 0.852 252 S HN 0.392 nan 8.310 nan 0.000 0.457 253 V N 1.572 121.309 119.914 -0.295 0.000 2.343 253 V HA -0.158 3.962 4.120 0.000 0.000 0.247 253 V C 2.608 178.607 176.094 -0.158 0.000 1.051 253 V CA 1.926 63.927 62.300 -0.498 0.000 1.036 253 V CB -1.521 29.861 31.823 -0.734 0.000 0.654 253 V HN 0.585 nan 8.190 nan 0.000 0.451 254 G N -0.024 108.709 108.800 -0.112 0.000 2.446 254 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 254 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 254 G C 1.576 176.487 174.900 0.019 0.000 1.168 254 G CA 1.170 46.240 45.100 -0.049 0.000 0.771 254 G HN 0.489 nan 8.290 nan 0.000 0.551 255 I N 1.347 121.932 120.570 0.025 0.000 2.179 255 I HA -0.170 4.001 4.170 0.000 0.000 0.242 255 I C 3.294 179.480 176.117 0.114 0.000 1.088 255 I CA 1.085 62.427 61.300 0.070 0.000 1.357 255 I CB -0.236 37.794 38.000 0.050 0.000 1.051 255 I HN 0.249 nan 8.210 nan 0.000 0.409 256 A N 0.730 123.625 122.820 0.125 0.000 1.898 256 A HA -0.106 4.214 4.320 0.000 0.000 0.216 256 A C 2.291 179.927 177.584 0.087 0.000 1.181 256 A CA 1.266 53.385 52.037 0.137 0.000 0.620 256 A CB -0.762 18.400 19.000 0.271 0.000 0.819 256 A HN 0.379 nan 8.150 nan 0.000 0.442 257 L N -1.441 119.828 121.223 0.076 0.000 2.217 257 L HA -0.143 4.197 4.340 0.000 0.000 0.211 257 L C 2.560 179.408 176.870 -0.036 0.000 1.107 257 L CA 1.485 56.330 54.840 0.009 0.000 0.783 257 L CB -0.597 41.458 42.059 -0.007 0.000 0.919 257 L HN 0.673 nan 8.230 nan 0.000 0.442 258 H N 0.481 119.511 119.070 -0.067 0.000 2.353 258 H HA -0.158 4.399 4.556 0.002 0.000 0.300 258 H C 2.081 177.353 175.328 -0.093 0.000 1.090 258 H CA 1.563 57.562 56.048 -0.083 0.000 1.327 258 H CB 0.236 29.972 29.762 -0.042 0.000 1.383 258 H HN 0.146 nan 8.280 nan 0.000 0.508 259 E N 0.221 120.335 120.200 -0.144 0.000 2.268 259 E HA -0.082 4.269 4.350 0.000 0.000 0.195 259 E C 1.638 178.126 176.600 -0.186 0.000 0.995 259 E CA 0.501 56.797 56.400 -0.173 0.000 0.836 259 E CB 0.109 29.786 29.700 -0.039 0.000 0.763 259 E HN 0.445 nan 8.360 nan 0.000 0.491 260 R N 0.487 120.885 120.500 -0.170 0.000 2.317 260 R HA 0.098 4.438 4.340 0.000 0.000 0.208 260 R C 2.071 178.209 176.300 -0.271 0.000 0.914 260 R CA 0.386 56.387 56.100 -0.165 0.000 1.060 260 R CB -0.182 30.059 30.300 -0.098 0.000 1.015 260 R HN 0.148 nan 8.270 nan 0.000 0.498 261 S N 0.227 115.676 115.700 -0.419 0.000 2.383 261 S HA -0.070 4.400 4.470 0.000 0.000 0.227 261 S C 2.157 176.325 174.600 -0.720 0.000 1.026 261 S CA 0.877 58.612 58.200 -0.774 0.000 0.981 261 S CB -0.080 62.531 63.200 -0.982 0.000 0.818 261 S HN 0.253 nan 8.310 nan 0.000 0.472 262 A N 2.384 124.999 122.820 -0.342 0.000 1.883 262 A HA -0.050 4.270 4.320 0.000 0.000 0.217 262 A C 2.344 179.885 177.584 -0.071 0.000 1.186 262 A CA 1.725 53.694 52.037 -0.114 0.000 0.624 262 A CB -0.738 18.223 19.000 -0.065 0.000 0.822 262 A HN 0.444 nan 8.150 nan 0.000 0.444 263 R N 0.358 120.795 120.500 -0.106 0.000 2.097 263 R HA -0.108 4.232 4.340 0.000 0.000 0.236 263 R C 2.026 178.303 176.300 -0.038 0.000 1.135 263 R CA 2.062 58.126 56.100 -0.060 0.000 0.934 263 R CB -0.497 29.763 30.300 -0.067 0.000 0.846 263 R HN 0.620 nan 8.270 nan 0.000 0.431 264 N N -0.656 117.986 118.700 -0.096 0.000 2.188 264 N HA -0.112 4.628 4.740 0.000 0.000 0.184 264 N C 1.585 177.167 175.510 0.120 0.000 1.018 264 N CA 1.007 54.040 53.050 -0.029 0.000 0.858 264 N CB -0.248 38.188 38.487 -0.085 0.000 0.989 264 N HN 0.094 nan 8.380 nan 0.000 0.426 265 F N 1.834 121.784 119.950 -0.000 0.000 2.126 265 F HA -0.059 4.468 4.527 -0.001 0.000 0.299 265 F C 2.507 178.310 175.800 0.005 0.000 1.096 265 F CA 0.315 58.317 58.000 0.003 0.000 1.255 265 F CB -1.331 37.668 39.000 -0.002 0.000 0.997 265 F HN -0.007 nan 8.300 nan 0.000 0.479 266 A N 0.184 123.116 122.820 0.188 0.000 1.892 266 A HA -0.183 4.137 4.320 0.000 0.000 0.218 266 A C 2.505 180.138 177.584 0.083 0.000 1.188 266 A CA 2.356 54.455 52.037 0.103 0.000 0.631 266 A CB -1.296 17.742 19.000 0.063 0.000 0.822 266 A HN 0.182 nan 8.150 nan 0.000 0.447 267 V N 0.237 120.198 119.914 0.079 0.000 2.343 267 V HA -0.256 3.865 4.120 0.000 0.000 0.247 267 V C 2.731 178.870 176.094 0.075 0.000 1.051 267 V CA 2.115 64.454 62.300 0.066 0.000 1.036 267 V CB -0.828 31.029 31.823 0.058 0.000 0.654 267 V HN 0.480 nan 8.190 nan 0.000 0.451 268 R N 0.066 120.629 120.500 0.105 0.000 2.081 268 R HA -0.092 4.248 4.340 0.000 0.000 0.235 268 R C 2.412 178.749 176.300 0.062 0.000 1.131 268 R CA 1.310 57.466 56.100 0.094 0.000 0.960 268 R CB -0.539 29.840 30.300 0.132 0.000 0.856 268 R HN 0.516 nan 8.270 nan 0.000 0.436 269 R N 0.187 120.723 120.500 0.060 0.000 2.092 269 R HA -0.005 4.336 4.340 0.000 0.000 0.231 269 R C 2.287 178.606 176.300 0.031 0.000 1.119 269 R CA 1.262 57.382 56.100 0.033 0.000 0.970 269 R CB -0.297 30.021 30.300 0.031 0.000 0.864 269 R HN 0.176 nan 8.270 nan 0.000 0.440 270 A N 1.216 124.059 122.820 0.038 0.000 1.930 270 A HA -0.051 4.270 4.320 0.000 0.000 0.217 270 A C 2.344 179.946 177.584 0.029 0.000 1.175 270 A CA 1.503 53.558 52.037 0.030 0.000 0.627 270 A CB -0.484 18.534 19.000 0.031 0.000 0.815 270 A HN 0.373 nan 8.150 nan 0.000 0.443 271 A N -0.070 122.771 122.820 0.035 0.000 1.933 271 A HA 0.179 4.500 4.320 0.000 0.000 0.218 271 A C 2.432 180.033 177.584 0.029 0.000 1.175 271 A CA 1.875 53.932 52.037 0.034 0.000 0.628 271 A CB -0.891 18.135 19.000 0.042 0.000 0.814 271 A HN 1.048 nan 8.150 nan 0.000 0.444 272 A N -0.486 122.351 122.820 0.027 0.000 2.019 272 A HA -0.148 4.172 4.320 0.000 0.000 0.219 272 A C 1.810 179.404 177.584 0.016 0.000 1.164 272 A CA 1.383 53.432 52.037 0.021 0.000 0.644 272 A CB -0.402 18.607 19.000 0.015 0.000 0.805 272 A HN 0.687 nan 8.150 nan 0.000 0.449 273 Q N -0.710 119.100 119.800 0.017 0.000 2.212 273 Q HA 0.538 4.879 4.340 0.000 0.000 0.213 273 Q C 0.199 176.208 176.000 0.015 0.000 0.874 273 Q CA 0.161 55.972 55.803 0.014 0.000 0.965 273 Q CB 0.124 28.869 28.738 0.013 0.000 1.074 273 Q HN 0.590 nan 8.270 nan 0.000 0.473 274 A N 0.000 122.830 122.820 0.017 0.000 2.254 274 A HA 0.000 4.320 4.320 0.000 0.000 0.244 274 A CA 0.000 52.047 52.037 0.017 0.000 0.836 274 A CB 0.000 19.012 19.000 0.020 0.000 0.831 274 A HN 0.000 nan 8.150 nan 0.000 0.486