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 2pe5_1_C DATA FIRST_RESID 2 DATA SEQUENCE KPVTLYDVAE YAGVSYQTVS RVVNQASHVS AKTREKVEAA MAELNYIPNR DATA SEQUENCE VAQQLAGKQL LLIGVATSSL ALHAPSQIVA AIKSRADQLG ASVVVSMVER DATA SEQUENCE SGVEACKAAV HNLLAQRVSG LIINYPLDDQ DAIAVEAACT NVPALFLDVS DATA SEQUENCE DQTPINSIIF SHEDGTRLGV EHLVALGHQQ IALLAGPLSS VSARLRLAGW DATA SEQUENCE HKYLTRNQIQ PIAEREGDWS AMSGFQQTMQ MLNEGIVPTA MLVANDQMAL DATA SEQUENCE GAMRAITESG LRVGADISVV GYDDTEDSSC YIPPLTTIKQ DFRLLGQTSV DATA SEQUENCE DRLLQLSQGQ AVKGNQLLPV SLVKRKTT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.607 176.600 0.012 0.000 0.988 2 K CA 0.000 56.294 56.287 0.012 0.000 0.838 2 K CB 0.000 32.504 32.500 0.006 0.000 1.064 3 P HA 0.252 nan 4.420 nan 0.000 0.274 3 P C -0.549 176.768 177.300 0.029 0.000 1.231 3 P CA -0.398 62.708 63.100 0.010 0.000 0.790 3 P CB 1.075 32.774 31.700 -0.001 0.000 0.951 4 V N 1.774 121.710 119.914 0.037 0.000 2.425 4 V HA 0.040 4.160 4.120 0.000 0.000 0.276 4 V C 1.446 177.629 176.094 0.148 0.000 1.017 4 V CA 0.279 62.625 62.300 0.076 0.000 1.062 4 V CB -0.139 31.739 31.823 0.092 0.000 0.997 4 V HN 0.866 nan 8.190 nan 0.000 0.476 5 T N 3.865 118.489 114.554 0.117 0.000 2.914 5 T HA 0.273 4.623 4.350 0.000 0.000 0.313 5 T C 0.853 175.598 174.700 0.076 0.000 1.137 5 T CA -0.285 61.882 62.100 0.111 0.000 0.946 5 T CB 0.750 69.663 68.868 0.075 0.000 1.558 5 T HN 0.445 nan 8.240 nan 0.000 0.565 6 L N -0.331 120.839 121.223 -0.088 0.000 2.477 6 L HA 0.372 4.712 4.340 0.000 0.000 0.220 6 L C 1.783 178.566 176.870 -0.145 0.000 1.106 6 L CA 1.051 55.767 54.840 -0.207 0.000 0.851 6 L CB -0.673 41.261 42.059 -0.209 0.000 0.994 6 L HN 0.769 nan 8.230 nan 0.000 0.462 7 Y N -0.716 119.592 120.300 0.013 0.000 2.497 7 Y HA -0.147 4.403 4.550 0.000 0.000 0.292 7 Y C 1.251 177.170 175.900 0.032 0.000 1.137 7 Y CA 0.469 58.602 58.100 0.055 0.000 1.285 7 Y CB -0.134 38.350 38.460 0.041 0.000 0.991 7 Y HN 0.219 nan 8.280 nan 0.000 0.556 8 D N -0.890 119.571 120.400 0.101 0.000 2.336 8 D HA 0.031 4.671 4.640 0.000 0.000 0.228 8 D C 1.177 177.444 176.300 -0.055 0.000 1.120 8 D CA 0.419 54.426 54.000 0.011 0.000 0.839 8 D CB 0.414 41.180 40.800 -0.057 0.000 0.932 8 D HN 0.209 nan 8.370 nan 0.000 0.509 9 V N -0.540 119.355 119.914 -0.032 0.000 3.612 9 V HA 0.238 4.358 4.120 0.000 0.000 0.268 9 V C 2.020 178.140 176.094 0.043 0.000 1.365 9 V CA 0.498 62.774 62.300 -0.040 0.000 1.044 9 V CB 0.520 32.241 31.823 -0.171 0.000 0.820 9 V HN 0.129 nan 8.190 nan 0.000 0.444 10 A N 2.246 125.119 122.820 0.087 0.000 1.823 10 A HA -0.125 4.195 4.320 0.000 0.000 0.214 10 A C 1.809 179.450 177.584 0.096 0.000 1.225 10 A CA 1.733 53.827 52.037 0.095 0.000 0.604 10 A CB -0.392 18.701 19.000 0.155 0.000 0.878 10 A HN 0.639 nan 8.150 nan 0.000 0.450 11 E N -2.041 118.235 120.200 0.127 0.000 2.368 11 E HA 0.159 4.509 4.350 0.000 0.000 0.188 11 E C 0.522 177.186 176.600 0.107 0.000 1.061 11 E CA 0.238 56.694 56.400 0.094 0.000 0.933 11 E CB -0.289 29.457 29.700 0.077 0.000 1.091 11 E HN 0.682 nan 8.360 nan 0.000 0.458 12 Y N -0.702 119.605 120.300 0.012 0.000 2.430 12 Y HA 0.521 5.071 4.550 0.000 0.000 0.254 12 Y C 1.839 177.738 175.900 -0.001 0.000 1.088 12 Y CA 0.335 58.439 58.100 0.007 0.000 1.267 12 Y CB 0.848 39.313 38.460 0.009 0.000 1.204 12 Y HN 0.262 nan 8.280 nan 0.000 0.515 13 A N -1.562 121.335 122.820 0.129 0.000 1.995 13 A HA 0.573 4.893 4.320 0.000 0.000 0.200 13 A C 1.493 179.093 177.584 0.027 0.000 1.566 13 A CA 0.840 52.918 52.037 0.068 0.000 0.895 13 A CB -0.159 18.875 19.000 0.056 0.000 1.046 13 A HN 0.427 nan 8.150 nan 0.000 0.523 14 G N -1.140 107.674 108.800 0.024 0.000 2.456 14 G HA2 0.257 4.217 3.960 0.000 0.000 0.208 14 G HA3 0.257 4.217 3.960 0.000 0.000 0.208 14 G C 0.178 175.077 174.900 -0.001 0.000 1.004 14 G CA 0.519 45.622 45.100 0.006 0.000 0.791 14 G HN 1.471 nan 8.290 nan 0.000 0.537 15 V N -2.892 117.023 119.914 0.001 0.000 4.665 15 V HA 1.004 5.124 4.120 0.000 0.000 0.293 15 V C 0.332 176.412 176.094 -0.023 0.000 1.444 15 V CA -0.005 62.284 62.300 -0.017 0.000 0.868 15 V CB 1.028 32.837 31.823 -0.023 0.000 1.311 15 V HN 0.786 nan 8.190 nan 0.000 0.455 16 S N -2.400 113.265 115.700 -0.058 0.000 2.720 16 S HA 0.547 5.017 4.470 0.000 0.000 0.287 16 S C 0.192 174.730 174.600 -0.104 0.000 1.168 16 S CA 0.107 58.250 58.200 -0.096 0.000 0.832 16 S CB 1.438 64.503 63.200 -0.224 0.000 1.166 16 S HN 0.984 nan 8.310 nan 0.000 0.493 17 Y N 0.747 121.045 120.300 -0.004 0.000 2.181 17 Y HA 0.010 4.560 4.550 0.000 0.000 0.288 17 Y C 2.237 178.103 175.900 -0.057 0.000 1.146 17 Y CA 2.033 60.093 58.100 -0.066 0.000 1.164 17 Y CB -0.952 37.428 38.460 -0.133 0.000 0.982 17 Y HN 0.608 nan 8.280 nan 0.000 0.515 18 Q N 1.256 120.988 119.800 -0.113 0.000 2.224 18 Q HA -0.078 4.262 4.340 0.000 0.000 0.203 18 Q C 1.778 177.765 176.000 -0.022 0.000 0.970 18 Q CA 2.368 58.169 55.803 -0.003 0.000 0.865 18 Q CB -0.609 28.075 28.738 -0.090 0.000 0.922 18 Q HN 0.600 nan 8.270 nan 0.000 0.445 19 T N -0.700 113.817 114.554 -0.063 0.000 2.770 19 T HA -0.062 4.288 4.350 0.000 0.000 0.263 19 T C 1.753 176.444 174.700 -0.014 0.000 1.039 19 T CA 1.355 63.434 62.100 -0.036 0.000 1.142 19 T CB -0.413 68.426 68.868 -0.048 0.000 0.868 19 T HN 0.110 nan 8.240 nan 0.000 0.435 20 V N 1.831 121.733 119.914 -0.020 0.000 2.759 20 V HA -0.133 3.987 4.120 0.000 0.000 0.256 20 V C 2.739 178.834 176.094 0.001 0.000 1.080 20 V CA 1.614 63.899 62.300 -0.025 0.000 1.101 20 V CB -0.886 30.894 31.823 -0.072 0.000 0.698 20 V HN 0.531 nan 8.190 nan 0.000 0.477 21 S N 0.006 115.721 115.700 0.024 0.000 2.399 21 S HA -0.197 4.273 4.470 0.000 0.000 0.231 21 S C 2.090 176.714 174.600 0.040 0.000 1.022 21 S CA 1.469 59.697 58.200 0.046 0.000 0.983 21 S CB -0.223 63.017 63.200 0.066 0.000 0.803 21 S HN 0.596 nan 8.310 nan 0.000 0.480 22 R N -0.251 120.268 120.500 0.031 0.000 2.300 22 R HA 0.199 4.539 4.340 0.000 0.000 0.199 22 R C 1.829 178.145 176.300 0.028 0.000 0.920 22 R CA 0.413 56.532 56.100 0.031 0.000 1.046 22 R CB 0.118 30.437 30.300 0.032 0.000 0.984 22 R HN 0.324 nan 8.270 nan 0.000 0.493 23 V N 0.443 120.371 119.914 0.024 0.000 2.346 23 V HA -0.181 3.939 4.120 0.000 0.000 0.244 23 V C 2.330 178.444 176.094 0.033 0.000 1.037 23 V CA 1.625 63.939 62.300 0.022 0.000 1.029 23 V CB -0.109 31.721 31.823 0.011 0.000 0.663 23 V HN 0.203 nan 8.190 nan 0.000 0.454 24 V N 1.071 121.014 119.914 0.049 0.000 2.469 24 V HA -0.111 4.009 4.120 0.000 0.000 0.251 24 V C 0.611 176.735 176.094 0.050 0.000 1.064 24 V CA 1.718 64.061 62.300 0.073 0.000 1.066 24 V CB -1.289 30.611 31.823 0.129 0.000 0.667 24 V HN 0.839 nan 8.190 nan 0.000 0.461 25 N N -0.210 118.513 118.700 0.039 0.000 2.549 25 N HA 0.272 5.013 4.740 0.000 0.000 0.281 25 N C -0.743 174.781 175.510 0.022 0.000 1.084 25 N CA -0.523 52.543 53.050 0.027 0.000 0.862 25 N CB 1.181 39.682 38.487 0.024 0.000 1.333 25 N HN 0.537 nan 8.380 nan 0.000 0.523 26 Q N 1.226 121.036 119.800 0.017 0.000 2.269 26 Q HA 0.304 4.644 4.340 0.000 0.000 0.300 26 Q C -0.537 175.469 176.000 0.011 0.000 1.070 26 Q CA 0.313 56.123 55.803 0.012 0.000 0.957 26 Q CB 0.369 29.110 28.738 0.005 0.000 1.131 26 Q HN 0.812 nan 8.270 nan 0.000 0.377 27 A N 2.758 125.586 122.820 0.014 0.000 3.822 27 A HA 0.398 4.718 4.320 0.000 0.000 0.181 27 A C 0.778 178.367 177.584 0.009 0.000 0.902 27 A CA 0.016 52.063 52.037 0.017 0.000 0.825 27 A CB 0.463 19.481 19.000 0.030 0.000 1.447 27 A HN 0.735 nan 8.150 nan 0.000 0.732 28 S N -0.171 115.546 115.700 0.027 0.000 2.383 28 S HA 0.006 4.476 4.470 0.000 0.000 0.227 28 S C 0.339 174.915 174.600 -0.039 0.000 1.026 28 S CA 0.887 59.096 58.200 0.016 0.000 0.981 28 S CB -0.262 62.981 63.200 0.072 0.000 0.818 28 S HN 0.553 nan 8.310 nan 0.000 0.472 29 H N 0.570 119.640 119.070 0.001 0.000 2.866 29 H HA 0.379 4.935 4.556 0.000 0.000 0.287 29 H C -0.944 174.383 175.328 -0.001 0.000 1.106 29 H CA -0.212 55.836 56.048 -0.001 0.000 1.396 29 H CB 1.078 30.839 29.762 -0.002 0.000 1.469 29 H HN 0.099 nan 8.280 nan 0.000 0.500 30 V N 1.513 121.450 119.914 0.038 0.000 2.435 30 V HA 0.265 4.385 4.120 0.000 0.000 0.263 30 V C 0.669 176.779 176.094 0.027 0.000 1.087 30 V CA -0.463 61.857 62.300 0.033 0.000 1.253 30 V CB 0.877 32.707 31.823 0.011 0.000 1.462 30 V HN 0.471 nan 8.190 nan 0.000 0.547 31 S N 1.858 117.593 115.700 0.059 0.000 2.484 31 S HA 0.719 5.189 4.470 0.000 0.000 0.242 31 S C 0.547 175.170 174.600 0.038 0.000 1.158 31 S CA 0.338 58.568 58.200 0.049 0.000 1.162 31 S CB -0.254 62.996 63.200 0.085 0.000 0.850 31 S HN 1.145 nan 8.310 nan 0.000 0.477 32 A N 1.464 124.300 122.820 0.027 0.000 2.292 32 A HA 0.669 4.989 4.320 0.000 0.000 0.319 32 A C 0.827 178.418 177.584 0.011 0.000 1.206 32 A CA -0.575 51.472 52.037 0.017 0.000 0.835 32 A CB 0.711 19.718 19.000 0.012 0.000 1.164 32 A HN 0.304 nan 8.150 nan 0.000 0.505 33 K N 0.998 121.403 120.400 0.008 0.000 2.379 33 K HA -0.005 4.315 4.320 0.000 0.000 0.194 33 K C 1.761 178.363 176.600 0.004 0.000 1.031 33 K CA 1.522 57.813 56.287 0.006 0.000 1.037 33 K CB -0.231 32.272 32.500 0.005 0.000 0.824 33 K HN 0.882 nan 8.250 nan 0.000 0.516 34 T N -1.419 113.137 114.554 0.003 0.000 3.035 34 T HA -0.054 4.296 4.350 0.000 0.000 0.268 34 T C 1.879 176.581 174.700 0.002 0.000 1.109 34 T CA 0.484 62.585 62.100 0.001 0.000 1.119 34 T CB 0.047 68.914 68.868 -0.002 0.000 0.900 34 T HN 0.130 nan 8.240 nan 0.000 0.503 35 R N 1.268 121.771 120.500 0.004 0.000 2.096 35 R HA -0.088 4.252 4.340 0.000 0.000 0.235 35 R C 2.397 178.701 176.300 0.007 0.000 1.127 35 R CA 1.574 57.678 56.100 0.005 0.000 0.968 35 R CB -0.217 30.088 30.300 0.008 0.000 0.861 35 R HN 0.564 nan 8.270 nan 0.000 0.440 36 E N 0.088 120.293 120.200 0.007 0.000 2.274 36 E HA -0.137 4.213 4.350 0.000 0.000 0.194 36 E C 1.092 177.698 176.600 0.010 0.000 0.996 36 E CA 0.764 57.169 56.400 0.008 0.000 0.840 36 E CB 0.253 29.957 29.700 0.007 0.000 0.772 36 E HN 0.114 nan 8.360 nan 0.000 0.491 37 K N -0.146 120.259 120.400 0.009 0.000 2.446 37 K HA 0.093 4.413 4.320 0.000 0.000 0.203 37 K C 0.548 177.155 176.600 0.013 0.000 1.027 37 K CA -0.086 56.208 56.287 0.011 0.000 1.166 37 K CB 0.728 33.233 32.500 0.009 0.000 0.869 37 K HN -0.015 nan 8.250 nan 0.000 0.504 38 V N -0.178 119.741 119.914 0.009 0.000 3.484 38 V HA -0.003 4.117 4.120 0.000 0.000 0.252 38 V C 1.647 177.745 176.094 0.007 0.000 1.282 38 V CA 0.215 62.518 62.300 0.004 0.000 1.104 38 V CB 0.649 32.469 31.823 -0.005 0.000 0.868 38 V HN 0.219 nan 8.190 nan 0.000 0.457 39 E N 1.452 121.660 120.200 0.012 0.000 2.085 39 E HA -0.205 4.145 4.350 0.000 0.000 0.194 39 E C 2.210 178.823 176.600 0.023 0.000 0.994 39 E CA 1.750 58.161 56.400 0.019 0.000 0.801 39 E CB -0.120 29.590 29.700 0.017 0.000 0.743 39 E HN 0.560 nan 8.360 nan 0.000 0.453 40 A N 0.711 123.544 122.820 0.021 0.000 2.081 40 A HA 0.220 4.540 4.320 0.000 0.000 0.214 40 A C 2.249 179.852 177.584 0.031 0.000 1.158 40 A CA 1.057 53.109 52.037 0.025 0.000 0.724 40 A CB -0.047 18.967 19.000 0.023 0.000 0.826 40 A HN 0.225 nan 8.150 nan 0.000 0.463 41 A N -0.435 122.403 122.820 0.029 0.000 1.970 41 A HA 0.011 4.331 4.320 0.000 0.000 0.216 41 A C 2.165 179.759 177.584 0.017 0.000 1.170 41 A CA 1.528 53.587 52.037 0.036 0.000 0.645 41 A CB -0.446 18.577 19.000 0.038 0.000 0.816 41 A HN 0.579 nan 8.150 nan 0.000 0.447 42 M N -0.463 119.142 119.600 0.009 0.000 2.193 42 M HA 0.001 4.481 4.480 0.000 0.000 0.265 42 M C 2.158 178.496 176.300 0.063 0.000 1.071 42 M CA 1.544 56.856 55.300 0.021 0.000 1.140 42 M CB -0.167 32.452 32.600 0.031 0.000 1.369 42 M HN 0.357 nan 8.290 nan 0.000 0.423 43 A N 0.431 123.281 122.820 0.049 0.000 2.066 43 A HA -0.172 4.148 4.320 0.000 0.000 0.218 43 A C 1.743 179.349 177.584 0.038 0.000 1.157 43 A CA 1.824 53.888 52.037 0.046 0.000 0.670 43 A CB -0.629 18.392 19.000 0.035 0.000 0.804 43 A HN 0.780 nan 8.150 nan 0.000 0.453 44 E N -0.871 119.350 120.200 0.036 0.000 2.452 44 E HA 0.173 4.523 4.350 0.000 0.000 0.197 44 E C 1.266 177.880 176.600 0.025 0.000 1.022 44 E CA 0.210 56.630 56.400 0.033 0.000 0.890 44 E CB -0.258 29.465 29.700 0.039 0.000 0.918 44 E HN 0.434 nan 8.360 nan 0.000 0.496 45 L N 0.682 121.915 121.223 0.017 0.000 2.592 45 L HA 0.226 4.566 4.340 0.000 0.000 0.227 45 L C -0.050 176.835 176.870 0.025 0.000 1.127 45 L CA -0.126 54.706 54.840 -0.013 0.000 0.884 45 L CB -0.367 41.649 42.059 -0.071 0.000 1.065 45 L HN 0.193 nan 8.230 nan 0.000 0.457 46 N N 0.234 118.962 118.700 0.047 0.000 2.641 46 N HA -0.318 4.422 4.740 0.000 0.000 0.267 46 N C -0.736 174.823 175.510 0.082 0.000 1.087 46 N CA 0.379 53.458 53.050 0.048 0.000 0.731 46 N CB -0.976 37.522 38.487 0.018 0.000 0.886 46 N HN 0.284 nan 8.380 nan 0.000 0.547 47 Y N 1.987 122.270 120.300 -0.028 0.000 2.320 47 Y HA 0.560 5.110 4.550 0.000 0.000 0.334 47 Y C -0.202 175.684 175.900 -0.025 0.000 1.055 47 Y CA -1.144 56.938 58.100 -0.030 0.000 1.143 47 Y CB 0.641 39.084 38.460 -0.029 0.000 1.193 47 Y HN 0.245 nan 8.280 nan 0.000 0.477 48 I N 7.031 127.193 120.570 -0.681 0.000 2.466 48 I HA 0.411 4.581 4.170 0.000 0.000 0.279 48 I C -2.704 172.945 176.117 -0.781 0.000 1.033 48 I CA -2.640 58.318 61.300 -0.570 0.000 1.123 48 I CB 0.964 38.806 38.000 -0.262 0.000 1.237 48 I HN 0.420 nan 8.210 nan 0.000 0.460 49 P HA -0.010 nan 4.420 nan 0.000 0.260 49 P C -0.171 176.989 177.300 -0.234 0.000 1.207 49 P CA -0.014 62.804 63.100 -0.470 0.000 0.780 49 P CB 0.464 32.052 31.700 -0.187 0.000 0.789 50 N N 4.193 122.788 118.700 -0.175 0.000 2.381 50 N HA -0.092 4.648 4.740 0.000 0.000 0.288 50 N C 1.045 176.512 175.510 -0.072 0.000 1.346 50 N CA 0.321 53.309 53.050 -0.103 0.000 0.970 50 N CB 0.111 38.558 38.487 -0.067 0.000 1.351 50 N HN 0.267 nan 8.380 nan 0.000 0.488 51 R N 2.303 122.760 120.500 -0.071 0.000 2.285 51 R HA -0.027 4.313 4.340 0.000 0.000 0.213 51 R C 1.282 177.557 176.300 -0.041 0.000 1.068 51 R CA 0.575 56.644 56.100 -0.052 0.000 1.004 51 R CB 0.256 30.526 30.300 -0.051 0.000 0.873 51 R HN 0.395 nan 8.270 nan 0.000 0.467 52 V N 0.010 119.900 119.914 -0.041 0.000 2.649 52 V HA -0.080 4.040 4.120 0.000 0.000 0.248 52 V C 2.269 178.345 176.094 -0.031 0.000 1.054 52 V CA 1.637 63.917 62.300 -0.034 0.000 1.073 52 V CB -0.115 31.689 31.823 -0.033 0.000 0.699 52 V HN 0.298 nan 8.190 nan 0.000 0.463 53 A N 0.786 123.585 122.820 -0.034 0.000 1.970 53 A HA -0.174 4.146 4.320 0.000 0.000 0.216 53 A C 2.211 179.777 177.584 -0.030 0.000 1.170 53 A CA 1.384 53.400 52.037 -0.034 0.000 0.645 53 A CB -0.272 18.704 19.000 -0.039 0.000 0.816 53 A HN 0.702 nan 8.150 nan 0.000 0.447 54 Q N -1.047 118.736 119.800 -0.027 0.000 2.398 54 Q HA 0.022 4.362 4.340 0.000 0.000 0.204 54 Q C 1.862 177.852 176.000 -0.018 0.000 0.932 54 Q CA 0.888 56.679 55.803 -0.019 0.000 0.916 54 Q CB -0.224 28.506 28.738 -0.013 0.000 1.024 54 Q HN 0.744 nan 8.270 nan 0.000 0.504 55 Q N 0.554 120.341 119.800 -0.021 0.000 2.096 55 Q HA -0.088 4.252 4.340 0.000 0.000 0.197 55 Q C 1.936 177.926 176.000 -0.018 0.000 0.964 55 Q CA 0.736 56.528 55.803 -0.020 0.000 0.838 55 Q CB 0.152 28.877 28.738 -0.023 0.000 0.906 55 Q HN 0.418 nan 8.270 nan 0.000 0.444 56 L N 0.464 121.675 121.223 -0.019 0.000 2.141 56 L HA 0.025 4.365 4.340 0.000 0.000 0.209 56 L C 1.971 178.832 176.870 -0.015 0.000 1.094 56 L CA 1.726 56.555 54.840 -0.018 0.000 0.763 56 L CB -0.520 41.528 42.059 -0.019 0.000 0.908 56 L HN 0.197 nan 8.230 nan 0.000 0.437 57 A N -0.534 122.277 122.820 -0.015 0.000 2.248 57 A HA 0.295 4.615 4.320 0.000 0.000 0.210 57 A C 1.492 179.072 177.584 -0.006 0.000 1.174 57 A CA 0.638 52.668 52.037 -0.011 0.000 0.750 57 A CB -1.345 17.648 19.000 -0.013 0.000 0.780 57 A HN 0.789 nan 8.150 nan 0.000 0.478 58 G N -0.212 108.583 108.800 -0.008 0.000 2.326 58 G HA2 -0.256 3.704 3.960 0.000 0.000 0.286 58 G HA3 -0.256 3.704 3.960 0.000 0.000 0.286 58 G C 0.015 174.913 174.900 -0.004 0.000 1.096 58 G CA 0.467 45.564 45.100 -0.006 0.000 1.003 58 G HN 0.723 nan 8.290 nan 0.000 0.503 59 K N -0.536 119.860 120.400 -0.006 0.000 2.168 59 K HA 0.324 4.644 4.320 0.000 0.000 0.258 59 K C 0.862 177.459 176.600 -0.004 0.000 1.010 59 K CA -0.584 55.701 56.287 -0.003 0.000 0.929 59 K CB 0.412 32.910 32.500 -0.005 0.000 0.998 59 K HN 0.215 nan 8.250 nan 0.000 0.479 60 Q N 2.995 122.794 119.800 -0.002 0.000 2.371 60 Q HA 0.097 4.437 4.340 0.000 0.000 0.254 60 Q C -1.293 174.703 176.000 -0.006 0.000 1.264 60 Q CA 0.569 56.370 55.803 -0.003 0.000 0.904 60 Q CB -0.224 28.514 28.738 -0.001 0.000 1.507 60 Q HN 0.350 nan 8.270 nan 0.000 0.495 61 L N 5.285 126.502 121.223 -0.009 0.000 2.491 61 L HA 0.354 4.694 4.340 0.000 0.000 0.267 61 L C -1.094 175.768 176.870 -0.014 0.000 0.971 61 L CA -0.879 53.954 54.840 -0.013 0.000 0.857 61 L CB 1.376 43.425 42.059 -0.015 0.000 1.226 61 L HN 0.544 nan 8.230 nan 0.000 0.408 62 L N 2.955 124.170 121.223 -0.014 0.000 2.261 62 L HA 0.523 4.863 4.340 0.000 0.000 0.289 62 L C -0.520 176.339 176.870 -0.018 0.000 1.059 62 L CA -0.235 54.596 54.840 -0.015 0.000 0.816 62 L CB 1.036 43.087 42.059 -0.013 0.000 1.191 62 L HN 0.475 nan 8.230 nan 0.000 0.431 63 L N 6.140 127.351 121.223 -0.020 0.000 2.417 63 L HA 0.504 4.844 4.340 0.000 0.000 0.259 63 L C -0.312 176.542 176.870 -0.026 0.000 1.023 63 L CA -0.416 54.409 54.840 -0.024 0.000 0.901 63 L CB 1.303 43.347 42.059 -0.025 0.000 1.227 63 L HN 0.715 nan 8.230 nan 0.000 0.454 64 I N 3.535 124.089 120.570 -0.027 0.000 2.618 64 I HA 0.128 4.298 4.170 0.000 0.000 0.284 64 I C 1.143 177.238 176.117 -0.036 0.000 1.146 64 I CA 0.194 61.476 61.300 -0.031 0.000 1.425 64 I CB 1.095 39.078 38.000 -0.029 0.000 1.383 64 I HN 0.582 nan 8.210 nan 0.000 0.562 65 G N 5.368 114.143 108.800 -0.042 0.000 2.412 65 G HA2 0.609 4.569 3.960 0.000 0.000 0.318 65 G HA3 0.609 4.569 3.960 0.000 0.000 0.318 65 G C -0.997 173.869 174.900 -0.057 0.000 1.146 65 G CA -0.320 44.751 45.100 -0.048 0.000 0.882 65 G HN 0.392 nan 8.290 nan 0.000 0.501 66 V N 0.378 120.257 119.914 -0.057 0.000 2.668 66 V HA 0.674 4.794 4.120 0.000 0.000 0.304 66 V C -0.046 176.009 176.094 -0.066 0.000 1.071 66 V CA -0.849 61.413 62.300 -0.064 0.000 0.894 66 V CB 1.617 33.410 31.823 -0.050 0.000 1.008 66 V HN 1.164 nan 8.190 nan 0.000 0.425 67 A N 2.891 125.664 122.820 -0.079 0.000 2.271 67 A HA 0.848 5.168 4.320 0.000 0.000 0.317 67 A C -0.176 177.382 177.584 -0.043 0.000 1.245 67 A CA -0.412 51.579 52.037 -0.076 0.000 0.857 67 A CB 1.405 20.347 19.000 -0.097 0.000 1.175 67 A HN 0.783 nan 8.150 nan 0.000 0.512 68 T N 1.133 115.670 114.554 -0.029 0.000 2.906 68 T HA 0.603 4.953 4.350 0.000 0.000 0.295 68 T C 0.296 175.030 174.700 0.057 0.000 1.061 68 T CA -0.081 62.035 62.100 0.025 0.000 1.000 68 T CB 0.959 69.829 68.868 0.002 0.000 1.103 68 T HN 0.937 nan 8.240 nan 0.000 0.486 69 S N 2.329 118.123 115.700 0.157 0.000 2.584 69 S HA 0.309 4.779 4.470 0.000 0.000 0.270 69 S C 0.564 175.208 174.600 0.073 0.000 1.346 69 S CA -0.657 57.652 58.200 0.182 0.000 1.018 69 S CB 0.701 64.049 63.200 0.247 0.000 0.899 69 S HN 0.923 nan 8.310 nan 0.000 0.542 70 S N 0.686 116.427 115.700 0.069 0.000 2.931 70 S HA -0.063 4.407 4.470 0.000 0.000 0.342 70 S C 0.989 175.595 174.600 0.010 0.000 1.220 70 S CA -0.453 57.767 58.200 0.033 0.000 1.045 70 S CB -0.799 62.429 63.200 0.046 0.000 0.758 70 S HN 0.602 nan 8.310 nan 0.000 0.508 71 L N 4.747 125.964 121.223 -0.010 0.000 2.450 71 L HA -0.078 4.262 4.340 0.000 0.000 0.224 71 L C 2.621 179.473 176.870 -0.030 0.000 1.149 71 L CA 0.984 55.804 54.840 -0.034 0.000 0.816 71 L CB -0.766 41.270 42.059 -0.037 0.000 0.932 71 L HN 0.863 nan 8.230 nan 0.000 0.449 72 A N -0.055 122.761 122.820 -0.006 0.000 2.067 72 A HA -0.007 4.313 4.320 0.000 0.000 0.219 72 A C 1.274 178.866 177.584 0.014 0.000 1.158 72 A CA 0.632 52.672 52.037 0.007 0.000 0.661 72 A CB -0.327 18.685 19.000 0.020 0.000 0.801 72 A HN 0.280 nan 8.150 nan 0.000 0.452 73 L N -1.859 119.367 121.223 0.006 0.000 2.466 73 L HA 0.187 4.527 4.340 0.000 0.000 0.257 73 L C 1.725 178.575 176.870 -0.034 0.000 1.189 73 L CA -0.336 54.506 54.840 0.004 0.000 0.813 73 L CB 0.447 42.496 42.059 -0.017 0.000 1.118 73 L HN 0.530 nan 8.230 nan 0.000 0.471 74 H N 1.494 120.486 119.070 -0.130 0.000 2.312 74 H HA -0.141 4.415 4.556 0.000 0.000 0.299 74 H C 1.767 176.904 175.328 -0.318 0.000 1.051 74 H CA 2.141 58.073 56.048 -0.193 0.000 1.227 74 H CB -0.042 29.614 29.762 -0.178 0.000 1.389 74 H HN 0.720 nan 8.280 nan 0.000 0.524 75 A N 0.961 123.488 122.820 -0.487 0.000 1.917 75 A HA -0.121 4.199 4.320 0.000 0.000 0.219 75 A C -0.175 177.134 177.584 -0.457 0.000 1.182 75 A CA 1.898 53.496 52.037 -0.732 0.000 0.633 75 A CB -1.655 17.187 19.000 -0.263 0.000 0.819 75 A HN 0.621 nan 8.150 nan 0.000 0.448 76 P HA -0.104 nan 4.420 nan 0.000 0.226 76 P C 1.579 178.788 177.300 -0.152 0.000 1.153 76 P CA 1.763 64.784 63.100 -0.133 0.000 0.777 76 P CB -0.104 31.555 31.700 -0.067 0.000 0.794 77 S N -0.061 115.503 115.700 -0.227 0.000 2.362 77 S HA -0.136 4.334 4.470 0.000 0.000 0.221 77 S C 2.119 176.587 174.600 -0.220 0.000 1.032 77 S CA 0.549 58.633 58.200 -0.194 0.000 0.973 77 S CB -1.083 62.006 63.200 -0.186 0.000 0.849 77 S HN 0.022 nan 8.310 nan 0.000 0.465 78 Q N 0.999 120.573 119.800 -0.375 0.000 2.135 78 Q HA -0.051 4.289 4.340 0.000 0.000 0.204 78 Q C 2.341 178.263 176.000 -0.130 0.000 0.981 78 Q CA 1.091 56.702 55.803 -0.320 0.000 0.856 78 Q CB -0.607 27.766 28.738 -0.608 0.000 0.902 78 Q HN 0.516 nan 8.270 nan 0.000 0.425 79 I N 0.531 121.041 120.570 -0.100 0.000 2.076 79 I HA -0.231 3.939 4.170 0.000 0.000 0.237 79 I C 2.576 178.687 176.117 -0.010 0.000 1.059 79 I CA 0.928 62.241 61.300 0.022 0.000 1.317 79 I CB -1.602 36.426 38.000 0.047 0.000 1.037 79 I HN -0.021 nan 8.210 nan 0.000 0.398 80 V N 1.568 121.458 119.914 -0.040 0.000 2.250 80 V HA -0.363 3.757 4.120 0.000 0.000 0.250 80 V C 2.889 178.962 176.094 -0.035 0.000 1.060 80 V CA 2.297 64.574 62.300 -0.038 0.000 1.030 80 V CB -1.349 30.445 31.823 -0.048 0.000 0.643 80 V HN 0.538 nan 8.190 nan 0.000 0.445 81 A N 0.002 122.793 122.820 -0.048 0.000 1.896 81 A HA -0.313 4.007 4.320 0.000 0.000 0.220 81 A C 2.416 179.989 177.584 -0.018 0.000 1.206 81 A CA 3.079 55.093 52.037 -0.038 0.000 0.647 81 A CB -1.104 17.865 19.000 -0.052 0.000 0.828 81 A HN 0.714 nan 8.150 nan 0.000 0.455 82 A N -0.785 122.032 122.820 -0.004 0.000 1.969 82 A HA -0.009 4.311 4.320 0.000 0.000 0.218 82 A C 2.141 179.727 177.584 0.005 0.000 1.169 82 A CA 1.460 53.505 52.037 0.013 0.000 0.635 82 A CB -0.558 18.468 19.000 0.044 0.000 0.810 82 A HN 0.538 nan 8.150 nan 0.000 0.445 83 I N -0.692 119.877 120.570 -0.002 0.000 2.133 83 I HA -0.231 3.939 4.170 0.000 0.000 0.238 83 I C 2.464 178.573 176.117 -0.014 0.000 1.074 83 I CA 1.197 62.491 61.300 -0.009 0.000 1.342 83 I CB -0.253 37.737 38.000 -0.016 0.000 1.053 83 I HN 0.137 nan 8.210 nan 0.000 0.404 84 K N 0.539 120.929 120.400 -0.017 0.000 2.059 84 K HA -0.235 4.085 4.320 0.000 0.000 0.212 84 K C 2.335 178.926 176.600 -0.015 0.000 1.050 84 K CA 2.025 58.301 56.287 -0.018 0.000 0.927 84 K CB -0.747 31.740 32.500 -0.022 0.000 0.714 84 K HN 0.312 nan 8.250 nan 0.000 0.447 85 S N 0.749 116.443 115.700 -0.011 0.000 2.353 85 S HA -0.205 4.265 4.470 0.000 0.000 0.222 85 S C 2.140 176.736 174.600 -0.007 0.000 1.035 85 S CA 1.655 59.850 58.200 -0.008 0.000 1.025 85 S CB -0.102 63.096 63.200 -0.003 0.000 0.902 85 S HN 0.189 nan 8.310 nan 0.000 0.440 86 R N 1.481 121.978 120.500 -0.006 0.000 2.092 86 R HA 0.203 4.544 4.340 0.000 0.000 0.231 86 R C 2.359 178.654 176.300 -0.009 0.000 1.119 86 R CA 1.689 57.785 56.100 -0.006 0.000 0.970 86 R CB -1.404 28.893 30.300 -0.005 0.000 0.864 86 R HN 0.486 nan 8.270 nan 0.000 0.440 87 A N 0.679 123.492 122.820 -0.012 0.000 1.883 87 A HA -0.188 4.132 4.320 0.000 0.000 0.217 87 A C 1.760 179.336 177.584 -0.013 0.000 1.186 87 A CA 1.997 54.026 52.037 -0.014 0.000 0.624 87 A CB -0.695 18.295 19.000 -0.017 0.000 0.822 87 A HN 0.372 nan 8.150 nan 0.000 0.444 88 D N -0.949 119.444 120.400 -0.013 0.000 2.097 88 D HA -0.186 4.454 4.640 0.000 0.000 0.195 88 D C 2.047 178.342 176.300 -0.010 0.000 0.989 88 D CA 1.608 55.601 54.000 -0.012 0.000 0.827 88 D CB -0.500 40.292 40.800 -0.012 0.000 0.966 88 D HN 0.688 nan 8.370 nan 0.000 0.456 89 Q N -0.137 119.658 119.800 -0.008 0.000 2.152 89 Q HA -0.131 4.209 4.340 0.000 0.000 0.206 89 Q C 1.805 177.801 176.000 -0.007 0.000 0.985 89 Q CA 1.086 56.885 55.803 -0.007 0.000 0.863 89 Q CB -0.014 28.721 28.738 -0.005 0.000 0.904 89 Q HN 0.283 nan 8.270 nan 0.000 0.422 90 L N -1.273 119.945 121.223 -0.008 0.000 2.607 90 L HA 0.284 4.624 4.340 0.000 0.000 0.228 90 L C 0.823 177.688 176.870 -0.009 0.000 1.123 90 L CA 0.212 55.047 54.840 -0.008 0.000 0.890 90 L CB 0.587 42.640 42.059 -0.009 0.000 1.103 90 L HN 0.377 nan 8.230 nan 0.000 0.468 91 G N 1.066 109.860 108.800 -0.010 0.000 2.326 91 G HA2 -0.101 3.859 3.960 0.000 0.000 0.286 91 G HA3 -0.101 3.859 3.960 0.000 0.000 0.286 91 G C -0.033 174.859 174.900 -0.013 0.000 1.096 91 G CA 0.152 45.246 45.100 -0.011 0.000 1.003 91 G HN 0.481 nan 8.290 nan 0.000 0.503 92 A N -0.194 122.617 122.820 -0.014 0.000 2.386 92 A HA 0.947 5.267 4.320 0.000 0.000 0.311 92 A C 0.315 177.887 177.584 -0.019 0.000 1.068 92 A CA 0.342 52.369 52.037 -0.016 0.000 0.743 92 A CB 1.472 20.463 19.000 -0.016 0.000 1.258 92 A HN 1.878 nan 8.150 nan 0.000 0.429 93 S N 0.781 116.468 115.700 -0.021 0.000 2.508 93 S HA 0.642 5.112 4.470 0.000 0.000 0.284 93 S C -0.365 174.220 174.600 -0.025 0.000 1.192 93 S CA -0.612 57.574 58.200 -0.023 0.000 1.070 93 S CB 1.317 64.502 63.200 -0.025 0.000 1.004 93 S HN 0.719 nan 8.310 nan 0.000 0.493 94 V N 3.075 122.973 119.914 -0.026 0.000 2.435 94 V HA 0.526 4.646 4.120 0.000 0.000 0.290 94 V C -0.400 175.676 176.094 -0.030 0.000 1.030 94 V CA -0.716 61.568 62.300 -0.028 0.000 0.881 94 V CB 1.662 33.469 31.823 -0.027 0.000 0.983 94 V HN 0.815 nan 8.190 nan 0.000 0.445 95 V N 7.150 127.045 119.914 -0.033 0.000 2.325 95 V HA 0.516 4.636 4.120 0.000 0.000 0.280 95 V C -0.307 175.765 176.094 -0.037 0.000 1.016 95 V CA -0.356 61.923 62.300 -0.034 0.000 0.818 95 V CB 1.755 33.557 31.823 -0.034 0.000 1.019 95 V HN 0.700 nan 8.190 nan 0.000 0.434 96 V N 6.287 126.179 119.914 -0.036 0.000 2.607 96 V HA 0.730 4.850 4.120 0.000 0.000 0.289 96 V C 0.132 176.202 176.094 -0.040 0.000 1.053 96 V CA 0.499 62.775 62.300 -0.039 0.000 0.996 96 V CB 2.016 33.818 31.823 -0.037 0.000 0.995 96 V HN 0.938 nan 8.190 nan 0.000 0.476 97 S N 6.477 122.149 115.700 -0.046 0.000 2.532 97 S HA 0.583 5.053 4.470 0.000 0.000 0.299 97 S C -0.666 173.899 174.600 -0.059 0.000 1.105 97 S CA -0.699 57.472 58.200 -0.049 0.000 1.018 97 S CB 1.241 64.412 63.200 -0.049 0.000 1.021 97 S HN 0.876 nan 8.310 nan 0.000 0.483 98 M N 5.230 124.797 119.600 -0.056 0.000 2.061 98 M HA 0.405 4.885 4.480 0.000 0.000 0.346 98 M C -1.120 175.129 176.300 -0.085 0.000 1.112 98 M CA -0.665 54.601 55.300 -0.057 0.000 1.021 98 M CB 0.768 33.346 32.600 -0.035 0.000 1.530 98 M HN 0.378 nan 8.290 nan 0.000 0.437 99 V N 5.371 125.200 119.914 -0.142 0.000 2.397 99 V HA 0.024 4.144 4.120 0.000 0.000 0.262 99 V C 0.899 176.922 176.094 -0.118 0.000 1.047 99 V CA 0.373 62.528 62.300 -0.243 0.000 1.003 99 V CB 0.334 31.763 31.823 -0.657 0.000 1.037 99 V HN 0.933 nan 8.190 nan 0.000 0.480 100 E N 3.249 123.409 120.200 -0.067 0.000 2.201 100 E HA 0.080 4.430 4.350 0.000 0.000 0.193 100 E C 1.065 177.680 176.600 0.025 0.000 0.957 100 E CA -0.174 56.223 56.400 -0.004 0.000 0.858 100 E CB 0.471 30.169 29.700 -0.004 0.000 0.816 100 E HN 0.571 nan 8.360 nan 0.000 0.475 101 R N 0.441 120.943 120.500 0.003 0.000 2.801 101 R HA 0.116 4.456 4.340 0.000 0.000 0.273 101 R C -0.342 176.020 176.300 0.102 0.000 1.080 101 R CA 0.190 56.311 56.100 0.035 0.000 1.197 101 R CB 0.852 31.160 30.300 0.013 0.000 1.109 101 R HN -0.105 nan 8.270 nan 0.000 0.535 102 S N 0.179 115.953 115.700 0.123 0.000 2.438 102 S HA 0.744 5.214 4.470 0.000 0.000 0.316 102 S C -0.479 174.218 174.600 0.162 0.000 1.084 102 S CA 0.304 58.615 58.200 0.186 0.000 1.107 102 S CB 0.363 63.638 63.200 0.125 0.000 0.981 102 S HN 0.782 nan 8.310 nan 0.000 0.466 103 G N 2.420 111.365 108.800 0.242 0.000 2.321 103 G HA2 0.257 4.217 3.960 0.000 0.000 0.298 103 G HA3 0.257 4.217 3.960 0.000 0.000 0.298 103 G C -0.044 174.991 174.900 0.225 0.000 1.385 103 G CA -0.136 45.067 45.100 0.172 0.000 0.856 103 G HN 0.674 nan 8.290 nan 0.000 0.584 104 V N 0.287 120.290 119.914 0.148 0.000 2.446 104 V HA 0.030 4.150 4.120 0.000 0.000 0.244 104 V C 2.395 178.550 176.094 0.101 0.000 1.039 104 V CA 2.053 64.441 62.300 0.145 0.000 1.045 104 V CB -0.274 31.607 31.823 0.097 0.000 0.681 104 V HN 0.672 nan 8.190 nan 0.000 0.459 105 E N 0.663 120.901 120.200 0.063 0.000 2.347 105 E HA -0.042 4.308 4.350 0.000 0.000 0.196 105 E C 2.225 178.830 176.600 0.009 0.000 1.008 105 E CA 1.164 57.582 56.400 0.030 0.000 0.852 105 E CB -0.226 29.483 29.700 0.016 0.000 0.783 105 E HN 0.577 nan 8.360 nan 0.000 0.505 106 A N 0.642 123.468 122.820 0.010 0.000 1.897 106 A HA -0.145 4.175 4.320 0.000 0.000 0.215 106 A C 2.467 179.989 177.584 -0.104 0.000 1.181 106 A CA 1.233 53.245 52.037 -0.041 0.000 0.620 106 A CB -0.870 18.107 19.000 -0.038 0.000 0.821 106 A HN 0.415 nan 8.150 nan 0.000 0.443 107 C N -0.611 118.622 119.300 -0.111 0.000 2.464 107 C HA 0.108 4.568 4.460 0.000 0.000 0.278 107 C C 2.532 177.504 174.990 -0.031 0.000 1.375 107 C CA 1.249 60.169 59.018 -0.163 0.000 1.761 107 C CB -1.110 26.590 27.740 -0.066 0.000 1.944 107 C HN 0.612 nan 8.230 nan 0.000 0.509 108 K N 0.502 120.915 120.400 0.021 0.000 2.057 108 K HA -0.047 4.273 4.320 0.000 0.000 0.206 108 K C 2.211 178.835 176.600 0.040 0.000 1.050 108 K CA 1.432 57.746 56.287 0.045 0.000 0.935 108 K CB -0.250 32.280 32.500 0.050 0.000 0.715 108 K HN 0.538 nan 8.250 nan 0.000 0.439 109 A N 0.933 123.755 122.820 0.004 0.000 1.933 109 A HA -0.098 4.222 4.320 0.000 0.000 0.218 109 A C 2.237 179.844 177.584 0.038 0.000 1.175 109 A CA 1.767 53.808 52.037 0.006 0.000 0.628 109 A CB -0.585 18.391 19.000 -0.041 0.000 0.814 109 A HN 0.409 nan 8.150 nan 0.000 0.444 110 A N -0.684 122.124 122.820 -0.020 0.000 1.969 110 A HA 0.050 4.370 4.320 0.000 0.000 0.218 110 A C 2.150 179.724 177.584 -0.016 0.000 1.169 110 A CA 1.614 53.627 52.037 -0.040 0.000 0.635 110 A CB -0.682 18.250 19.000 -0.114 0.000 0.810 110 A HN 0.354 nan 8.150 nan 0.000 0.445 111 V N -0.465 119.452 119.914 0.004 0.000 2.548 111 V HA -0.217 3.903 4.120 0.000 0.000 0.249 111 V C 2.452 178.568 176.094 0.036 0.000 1.055 111 V CA 1.908 64.215 62.300 0.011 0.000 1.065 111 V CB -0.896 30.944 31.823 0.029 0.000 0.681 111 V HN 0.801 nan 8.190 nan 0.000 0.462 112 H N 0.297 119.354 119.070 -0.022 0.000 2.457 112 H HA -0.097 4.459 4.556 0.000 0.000 0.294 112 H C 2.000 177.316 175.328 -0.020 0.000 1.064 112 H CA 1.472 57.511 56.048 -0.016 0.000 1.330 112 H CB 0.244 29.999 29.762 -0.012 0.000 1.395 112 H HN 0.386 nan 8.280 nan 0.000 0.541 113 N N 0.210 118.926 118.700 0.027 0.000 2.368 113 N HA -0.073 4.667 4.740 0.000 0.000 0.176 113 N C 1.921 177.397 175.510 -0.058 0.000 1.021 113 N CA 0.119 53.157 53.050 -0.019 0.000 0.888 113 N CB 0.075 38.575 38.487 0.022 0.000 0.995 113 N HN 0.226 nan 8.380 nan 0.000 0.437 114 L N 0.977 122.170 121.223 -0.051 0.000 2.156 114 L HA 0.022 4.362 4.340 0.000 0.000 0.208 114 L C 2.016 178.844 176.870 -0.069 0.000 1.095 114 L CA 0.810 55.617 54.840 -0.056 0.000 0.770 114 L CB -0.845 41.184 42.059 -0.051 0.000 0.914 114 L HN 0.145 nan 8.230 nan 0.000 0.439 115 L N -0.789 120.379 121.223 -0.092 0.000 2.044 115 L HA -0.069 4.271 4.340 0.000 0.000 0.205 115 L C 2.654 179.450 176.870 -0.123 0.000 1.075 115 L CA 1.786 56.564 54.840 -0.104 0.000 0.747 115 L CB -1.557 40.431 42.059 -0.119 0.000 0.903 115 L HN 0.249 nan 8.230 nan 0.000 0.435 116 A N -0.312 122.403 122.820 -0.174 0.000 1.869 116 A HA -0.301 4.019 4.320 0.000 0.000 0.218 116 A C 1.990 179.523 177.584 -0.085 0.000 1.203 116 A CA 1.994 53.945 52.037 -0.143 0.000 0.638 116 A CB -0.766 18.146 19.000 -0.146 0.000 0.831 116 A HN 0.601 nan 8.150 nan 0.000 0.450 117 Q N -1.764 117.993 119.800 -0.071 0.000 2.449 117 Q HA -0.148 4.192 4.340 0.000 0.000 0.214 117 Q C -0.197 175.775 176.000 -0.046 0.000 0.986 117 Q CA 0.738 56.510 55.803 -0.052 0.000 0.893 117 Q CB -0.106 28.604 28.738 -0.046 0.000 0.940 117 Q HN 0.464 nan 8.270 nan 0.000 0.477 118 R N -0.421 120.048 120.500 -0.051 0.000 3.418 118 R HA -0.124 4.216 4.340 0.000 0.000 0.274 118 R C -0.254 176.025 176.300 -0.035 0.000 1.108 118 R CA 0.763 56.838 56.100 -0.042 0.000 0.741 118 R CB -2.858 27.421 30.300 -0.035 0.000 1.223 118 R HN 0.331 nan 8.270 nan 0.000 0.434 119 V N -1.036 118.855 119.914 -0.038 0.000 2.999 119 V HA 0.163 4.283 4.120 0.000 0.000 0.307 119 V C 1.623 177.700 176.094 -0.028 0.000 1.084 119 V CA 0.622 62.902 62.300 -0.034 0.000 1.155 119 V CB 1.623 33.424 31.823 -0.038 0.000 0.975 119 V HN 0.392 nan 8.190 nan 0.000 0.490 120 S N 1.365 117.051 115.700 -0.024 0.000 2.593 120 S HA 0.542 5.012 4.470 0.000 0.000 0.217 120 S C 0.739 175.329 174.600 -0.016 0.000 0.966 120 S CA 0.169 58.359 58.200 -0.018 0.000 0.914 120 S CB -0.518 62.673 63.200 -0.015 0.000 0.776 120 S HN 2.023 nan 8.310 nan 0.000 0.523 121 G N 0.200 108.987 108.800 -0.022 0.000 2.338 121 G HA2 0.465 4.425 3.960 0.000 0.000 0.295 121 G HA3 0.465 4.425 3.960 0.000 0.000 0.295 121 G C -2.120 172.757 174.900 -0.038 0.000 1.461 121 G CA -1.058 44.029 45.100 -0.023 0.000 0.817 121 G HN 0.225 nan 8.290 nan 0.000 0.556 122 L N 0.627 121.820 121.223 -0.050 0.000 2.381 122 L HA 0.566 4.906 4.340 0.000 0.000 0.274 122 L C -0.472 176.327 176.870 -0.119 0.000 0.988 122 L CA -0.809 53.980 54.840 -0.085 0.000 0.824 122 L CB 2.175 44.174 42.059 -0.101 0.000 1.263 122 L HN 0.396 nan 8.230 nan 0.000 0.410 123 I N 4.631 125.132 120.570 -0.115 0.000 2.304 123 I HA 0.305 4.475 4.170 0.000 0.000 0.291 123 I C -0.106 175.904 176.117 -0.179 0.000 1.018 123 I CA -0.171 61.049 61.300 -0.132 0.000 1.260 123 I CB 1.233 39.188 38.000 -0.077 0.000 1.390 123 I HN 0.434 nan 8.210 nan 0.000 0.475 124 I N 6.034 126.420 120.570 -0.306 0.000 2.442 124 I HA 0.178 4.348 4.170 0.000 0.000 0.279 124 I C 0.486 176.507 176.117 -0.159 0.000 1.081 124 I CA -0.106 60.996 61.300 -0.330 0.000 1.197 124 I CB 0.118 37.700 38.000 -0.696 0.000 1.394 124 I HN 0.606 nan 8.210 nan 0.000 0.488 125 N N 5.548 124.225 118.700 -0.037 0.000 3.259 125 N HA 0.099 4.839 4.740 0.000 0.000 0.308 125 N C -0.936 174.662 175.510 0.147 0.000 1.334 125 N CA -0.231 52.846 53.050 0.045 0.000 1.202 125 N CB 0.337 38.843 38.487 0.032 0.000 1.485 125 N HN 0.519 nan 8.380 nan 0.000 0.549 126 Y N 1.186 121.490 120.300 0.006 0.000 2.446 126 Y HA 0.449 4.999 4.550 0.000 0.000 0.345 126 Y C -2.296 173.658 175.900 0.090 0.000 0.984 126 Y CA -2.492 55.634 58.100 0.043 0.000 1.058 126 Y CB 1.802 40.282 38.460 0.034 0.000 1.220 126 Y HN 0.251 nan 8.280 nan 0.000 0.455 127 P HA 0.063 nan 4.420 nan 0.000 0.271 127 P C -1.384 175.742 177.300 -0.290 0.000 1.233 127 P CA 0.197 63.121 63.100 -0.292 0.000 0.764 127 P CB 1.015 32.539 31.700 -0.294 0.000 0.825 128 L N 4.050 125.243 121.223 -0.050 0.000 2.438 128 L HA 0.381 4.721 4.340 0.000 0.000 0.270 128 L C 0.105 176.981 176.870 0.011 0.000 0.972 128 L CA -0.557 54.302 54.840 0.032 0.000 0.831 128 L CB 1.510 43.681 42.059 0.187 0.000 1.273 128 L HN 0.209 nan 8.230 nan 0.000 0.405 129 D N 1.293 121.694 120.400 0.001 0.000 2.361 129 D HA 0.071 4.711 4.640 0.000 0.000 0.239 129 D C 0.737 177.025 176.300 -0.021 0.000 1.200 129 D CA -0.050 53.943 54.000 -0.011 0.000 0.915 129 D CB 0.894 41.689 40.800 -0.008 0.000 1.170 129 D HN 0.478 nan 8.370 nan 0.000 0.444 130 D N 0.335 120.714 120.400 -0.035 0.000 2.127 130 D HA -0.207 4.433 4.640 0.000 0.000 0.190 130 D C 1.702 177.965 176.300 -0.062 0.000 1.000 130 D CA 1.480 55.445 54.000 -0.058 0.000 0.839 130 D CB 0.003 40.775 40.800 -0.046 0.000 0.955 130 D HN 0.413 nan 8.370 nan 0.000 0.446 131 Q N -0.316 119.464 119.800 -0.034 0.000 2.230 131 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 131 Q C 1.361 177.353 176.000 -0.013 0.000 0.963 131 Q CA 0.978 56.765 55.803 -0.026 0.000 0.866 131 Q CB 0.282 29.013 28.738 -0.012 0.000 0.931 131 Q HN 0.260 nan 8.270 nan 0.000 0.452 132 D N -0.268 120.135 120.400 0.004 0.000 2.123 132 D HA -0.086 4.554 4.640 0.000 0.000 0.200 132 D C 1.700 178.029 176.300 0.048 0.000 0.976 132 D CA 1.123 55.147 54.000 0.041 0.000 0.831 132 D CB -0.163 40.677 40.800 0.066 0.000 0.974 132 D HN 0.279 nan 8.370 nan 0.000 0.469 133 A N 1.637 124.453 122.820 -0.008 0.000 1.948 133 A HA -0.188 4.132 4.320 0.000 0.000 0.220 133 A C 2.233 179.665 177.584 -0.254 0.000 1.177 133 A CA 1.076 53.015 52.037 -0.163 0.000 0.636 133 A CB -0.599 18.195 19.000 -0.344 0.000 0.815 133 A HN 0.161 nan 8.150 nan 0.000 0.449 134 I N -0.373 120.106 120.570 -0.153 0.000 2.252 134 I HA -0.222 3.948 4.170 0.000 0.000 0.245 134 I C 2.960 179.063 176.117 -0.022 0.000 1.102 134 I CA 1.413 62.651 61.300 -0.104 0.000 1.385 134 I CB -1.639 36.321 38.000 -0.067 0.000 1.064 134 I HN 0.374 nan 8.210 nan 0.000 0.414 135 A N 1.002 123.828 122.820 0.010 0.000 1.858 135 A HA -0.147 4.173 4.320 0.000 0.000 0.216 135 A C 2.533 180.167 177.584 0.084 0.000 1.190 135 A CA 1.917 53.980 52.037 0.043 0.000 0.617 135 A CB -1.033 17.995 19.000 0.046 0.000 0.827 135 A HN 0.239 nan 8.150 nan 0.000 0.443 136 V N 0.436 120.432 119.914 0.137 0.000 2.515 136 V HA -0.225 3.895 4.120 0.000 0.000 0.250 136 V C 2.596 178.847 176.094 0.263 0.000 1.058 136 V CA 2.384 64.812 62.300 0.214 0.000 1.064 136 V CB -0.680 31.327 31.823 0.306 0.000 0.675 136 V HN 0.852 nan 8.190 nan 0.000 0.461 137 E N 1.568 121.941 120.200 0.288 0.000 2.110 137 E HA -0.175 4.175 4.350 0.000 0.000 0.193 137 E C 1.984 178.664 176.600 0.133 0.000 0.988 137 E CA 1.834 58.388 56.400 0.257 0.000 0.804 137 E CB -0.455 29.320 29.700 0.126 0.000 0.745 137 E HN 0.484 nan 8.360 nan 0.000 0.458 138 A N 0.603 123.475 122.820 0.088 0.000 2.015 138 A HA 0.155 4.475 4.320 0.000 0.000 0.219 138 A C 2.374 179.995 177.584 0.061 0.000 1.163 138 A CA 1.442 53.514 52.037 0.059 0.000 0.646 138 A CB -0.722 18.302 19.000 0.040 0.000 0.806 138 A HN 0.426 nan 8.150 nan 0.000 0.448 139 A N -1.159 121.707 122.820 0.076 0.000 2.014 139 A HA -0.015 4.305 4.320 0.000 0.000 0.218 139 A C 1.280 178.899 177.584 0.058 0.000 1.163 139 A CA 0.914 52.992 52.037 0.069 0.000 0.652 139 A CB -0.943 18.106 19.000 0.081 0.000 0.808 139 A HN 0.508 nan 8.150 nan 0.000 0.449 140 C N 3.019 122.357 119.300 0.064 0.000 3.031 140 C HA 0.295 4.755 4.460 0.000 0.000 0.489 140 C C 1.069 176.079 174.990 0.033 0.000 1.020 140 C CA -0.180 58.865 59.018 0.045 0.000 1.104 140 C CB -2.545 25.229 27.740 0.057 0.000 1.470 140 C HN 0.580 nan 8.230 nan 0.000 0.583 141 T N 1.180 115.748 114.554 0.023 0.000 2.829 141 T HA 0.128 4.478 4.350 0.000 0.000 0.293 141 T C 0.957 175.664 174.700 0.011 0.000 0.970 141 T CA -0.003 62.108 62.100 0.017 0.000 1.168 141 T CB 0.301 69.177 68.868 0.013 0.000 0.911 141 T HN 0.732 nan 8.240 nan 0.000 0.535 142 N N -0.722 117.986 118.700 0.013 0.000 2.282 142 N HA -0.225 4.515 4.740 0.000 0.000 0.222 142 N C 0.447 175.962 175.510 0.010 0.000 0.937 142 N CA 1.811 54.867 53.050 0.009 0.000 2.775 142 N CB -2.148 36.342 38.487 0.004 0.000 0.817 142 N HN 0.946 nan 8.380 nan 0.000 0.463 143 V N 0.567 120.486 119.914 0.008 0.000 2.614 143 V HA 0.531 4.651 4.120 0.000 0.000 0.291 143 V C -1.839 174.266 176.094 0.018 0.000 1.049 143 V CA -1.480 60.824 62.300 0.007 0.000 1.038 143 V CB 0.778 32.599 31.823 -0.004 0.000 0.980 143 V HN 0.103 nan 8.190 nan 0.000 0.481 144 P HA 0.516 nan 4.420 nan 0.000 0.278 144 P C -0.655 176.667 177.300 0.037 0.000 1.238 144 P CA -0.156 62.965 63.100 0.034 0.000 0.794 144 P CB 1.499 33.215 31.700 0.026 0.000 0.955 145 A N 2.857 125.726 122.820 0.081 0.000 2.355 145 A HA 0.634 4.954 4.320 0.000 0.000 0.317 145 A C -1.300 176.356 177.584 0.119 0.000 1.094 145 A CA -0.689 51.387 52.037 0.064 0.000 0.764 145 A CB 0.823 19.900 19.000 0.129 0.000 1.230 145 A HN 0.513 nan 8.150 nan 0.000 0.448 146 L N 2.344 123.554 121.223 -0.021 0.000 2.325 146 L HA 0.750 5.090 4.340 0.000 0.000 0.281 146 L C -1.588 175.245 176.870 -0.062 0.000 1.004 146 L CA -0.267 54.603 54.840 0.050 0.000 0.823 146 L CB 0.793 42.859 42.059 0.012 0.000 1.236 146 L HN 0.575 nan 8.230 nan 0.000 0.415 147 F N 5.213 125.170 119.950 0.012 0.000 2.422 147 F HA 0.464 4.991 4.527 0.000 0.000 0.333 147 F C 0.790 176.598 175.800 0.014 0.000 1.095 147 F CA -0.405 57.607 58.000 0.021 0.000 1.038 147 F CB 1.446 40.460 39.000 0.024 0.000 1.156 147 F HN 0.351 nan 8.300 nan 0.000 0.483 148 L N 0.818 122.131 121.223 0.149 0.000 2.993 148 L HA 0.236 4.576 4.340 0.000 0.000 0.264 148 L C -0.100 176.836 176.870 0.110 0.000 1.154 148 L CA 0.309 55.205 54.840 0.093 0.000 0.972 148 L CB 0.471 42.558 42.059 0.046 0.000 1.373 148 L HN 0.462 nan 8.230 nan 0.000 0.564 149 D N 1.362 121.844 120.400 0.137 0.000 2.963 149 D HA 0.278 4.918 4.640 0.000 0.000 0.361 149 D C -0.384 175.982 176.300 0.109 0.000 1.317 149 D CA 0.144 54.207 54.000 0.105 0.000 0.832 149 D CB 0.659 41.500 40.800 0.069 0.000 1.135 149 D HN -0.014 nan 8.370 nan 0.000 0.476 150 V N -2.279 117.710 119.914 0.124 0.000 3.113 150 V HA 0.736 4.856 4.120 0.000 0.000 0.316 150 V C 0.325 176.446 176.094 0.044 0.000 1.125 150 V CA -0.922 61.421 62.300 0.072 0.000 1.026 150 V CB 1.563 33.417 31.823 0.050 0.000 1.080 150 V HN 0.046 nan 8.190 nan 0.000 0.444 151 S N 0.393 116.101 115.700 0.014 0.000 2.601 151 S HA 0.216 4.686 4.470 0.000 0.000 0.271 151 S C 0.959 175.586 174.600 0.045 0.000 1.305 151 S CA 0.355 58.568 58.200 0.023 0.000 1.022 151 S CB 0.956 64.156 63.200 0.001 0.000 0.940 151 S HN 1.077 nan 8.310 nan 0.000 0.525 152 D N 2.999 123.456 120.400 0.096 0.000 2.158 152 D HA -0.238 4.402 4.640 0.000 0.000 0.197 152 D C 1.515 177.837 176.300 0.036 0.000 0.995 152 D CA 1.634 55.680 54.000 0.077 0.000 0.846 152 D CB -0.593 40.269 40.800 0.104 0.000 0.941 152 D HN 0.762 nan 8.370 nan 0.000 0.456 153 Q N -0.066 119.754 119.800 0.032 0.000 2.364 153 Q HA 0.007 4.347 4.340 0.000 0.000 0.207 153 Q C 0.199 176.190 176.000 -0.015 0.000 0.970 153 Q CA 0.882 56.690 55.803 0.009 0.000 0.888 153 Q CB -0.283 28.461 28.738 0.010 0.000 0.951 153 Q HN 0.246 nan 8.270 nan 0.000 0.469 154 T N 3.788 118.326 114.554 -0.028 0.000 2.817 154 T HA 0.050 4.400 4.350 0.000 0.000 0.295 154 T C -1.918 172.738 174.700 -0.074 0.000 0.958 154 T CA -0.935 61.124 62.100 -0.067 0.000 1.157 154 T CB 0.761 69.567 68.868 -0.103 0.000 0.898 154 T HN 0.128 nan 8.240 nan 0.000 0.536 155 P HA 0.150 nan 4.420 nan 0.000 0.258 155 P C 0.070 177.322 177.300 -0.080 0.000 1.559 155 P CA 0.083 63.145 63.100 -0.062 0.000 0.855 155 P CB -0.536 31.134 31.700 -0.050 0.000 1.594 156 I N -4.028 116.470 120.570 -0.120 0.000 3.540 156 I HA 0.520 4.690 4.170 0.000 0.000 0.288 156 I C -0.184 175.907 176.117 -0.044 0.000 1.169 156 I CA -1.557 59.668 61.300 -0.125 0.000 1.038 156 I CB 0.767 38.579 38.000 -0.312 0.000 1.338 156 I HN -0.353 nan 8.210 nan 0.000 0.507 157 N N 2.141 120.862 118.700 0.036 0.000 2.458 157 N HA 0.374 5.114 4.740 0.000 0.000 0.270 157 N C -0.939 174.666 175.510 0.158 0.000 1.102 157 N CA 0.090 53.197 53.050 0.095 0.000 0.967 157 N CB 1.132 39.689 38.487 0.117 0.000 1.078 157 N HN 0.764 nan 8.380 nan 0.000 0.471 158 S N 1.325 117.083 115.700 0.096 0.000 2.547 158 S HA 0.664 5.134 4.470 0.000 0.000 0.270 158 S C -0.903 173.723 174.600 0.043 0.000 1.150 158 S CA -0.886 57.377 58.200 0.106 0.000 0.850 158 S CB 1.135 64.393 63.200 0.095 0.000 1.118 158 S HN 0.342 nan 8.310 nan 0.000 0.461 159 I N 2.304 122.888 120.570 0.023 0.000 2.500 159 I HA 0.525 4.695 4.170 0.000 0.000 0.286 159 I C -0.818 175.257 176.117 -0.070 0.000 1.063 159 I CA -0.682 60.590 61.300 -0.047 0.000 1.062 159 I CB 1.577 39.525 38.000 -0.087 0.000 1.223 159 I HN 0.867 nan 8.210 nan 0.000 0.435 160 I N 1.024 121.551 120.570 -0.071 0.000 3.002 160 I HA 0.632 4.802 4.170 0.000 0.000 0.310 160 I C -0.906 175.142 176.117 -0.114 0.000 1.087 160 I CA -0.832 60.444 61.300 -0.040 0.000 1.017 160 I CB 1.717 39.776 38.000 0.098 0.000 1.226 160 I HN 0.138 nan 8.210 nan 0.000 0.443 161 F N 1.108 121.097 119.950 0.066 0.000 2.406 161 F HA 0.244 4.771 4.527 0.000 0.000 0.327 161 F C 1.408 177.252 175.800 0.074 0.000 1.153 161 F CA 0.088 58.113 58.000 0.041 0.000 1.218 161 F CB 1.073 40.085 39.000 0.020 0.000 1.215 161 F HN 0.523 nan 8.300 nan 0.000 0.570 162 S N 1.194 117.027 115.700 0.222 0.000 3.024 162 S HA 0.014 4.484 4.470 0.000 0.000 0.316 162 S C 1.018 175.668 174.600 0.084 0.000 1.197 162 S CA -0.481 57.757 58.200 0.062 0.000 1.097 162 S CB -0.948 62.261 63.200 0.015 0.000 1.471 162 S HN 0.679 nan 8.310 nan 0.000 0.543 163 H N 1.921 121.080 119.070 0.147 0.000 2.423 163 H HA 0.105 4.661 4.556 0.000 0.000 0.297 163 H C 1.733 177.121 175.328 0.100 0.000 1.075 163 H CA 1.473 57.598 56.048 0.129 0.000 1.342 163 H CB -0.162 29.617 29.762 0.030 0.000 1.395 163 H HN 0.605 nan 8.280 nan 0.000 0.530 164 E N 0.371 120.375 120.200 -0.326 0.000 2.204 164 E HA -0.168 4.182 4.350 0.000 0.000 0.195 164 E C 1.338 177.918 176.600 -0.034 0.000 0.990 164 E CA 1.281 57.661 56.400 -0.032 0.000 0.821 164 E CB 0.059 29.717 29.700 -0.070 0.000 0.750 164 E HN 0.591 nan 8.360 nan 0.000 0.477 165 D N -1.225 119.143 120.400 -0.054 0.000 2.162 165 D HA -0.044 4.596 4.640 0.000 0.000 0.205 165 D C 1.860 178.129 176.300 -0.051 0.000 0.964 165 D CA 0.973 54.928 54.000 -0.075 0.000 0.847 165 D CB -0.042 40.733 40.800 -0.041 0.000 0.988 165 D HN 0.274 nan 8.370 nan 0.000 0.480 166 G N 1.113 109.947 108.800 0.056 0.000 2.433 166 G HA2 -0.279 3.681 3.960 0.000 0.000 0.216 166 G HA3 -0.279 3.681 3.960 0.000 0.000 0.216 166 G C 1.780 176.822 174.900 0.238 0.000 1.186 166 G CA 2.079 47.263 45.100 0.140 0.000 0.779 166 G HN 0.336 nan 8.290 nan 0.000 0.543 167 T N -0.776 113.909 114.554 0.218 0.000 2.737 167 T HA -0.072 4.278 4.350 0.000 0.000 0.265 167 T C 2.228 176.990 174.700 0.104 0.000 1.038 167 T CA 1.287 63.540 62.100 0.255 0.000 1.144 167 T CB -0.282 68.678 68.868 0.153 0.000 0.866 167 T HN 0.304 nan 8.240 nan 0.000 0.434 168 R N 0.340 120.650 120.500 -0.317 0.000 2.097 168 R HA -0.095 4.245 4.340 0.000 0.000 0.236 168 R C 2.414 178.584 176.300 -0.217 0.000 1.135 168 R CA 1.434 57.102 56.100 -0.719 0.000 0.934 168 R CB -0.604 29.025 30.300 -1.119 0.000 0.846 168 R HN 0.270 nan 8.270 nan 0.000 0.431 169 L N 0.299 121.447 121.223 -0.126 0.000 2.021 169 L HA -0.180 4.160 4.340 0.000 0.000 0.215 169 L C 2.452 179.346 176.870 0.040 0.000 1.074 169 L CA 2.397 57.210 54.840 -0.044 0.000 0.760 169 L CB -1.754 40.269 42.059 -0.061 0.000 0.889 169 L HN 0.520 nan 8.230 nan 0.000 0.433 170 G N -1.521 107.348 108.800 0.114 0.000 2.404 170 G HA2 -0.141 3.819 3.960 0.000 0.000 0.215 170 G HA3 -0.141 3.819 3.960 0.000 0.000 0.215 170 G C 1.727 176.720 174.900 0.155 0.000 1.174 170 G CA 0.945 46.147 45.100 0.171 0.000 0.780 170 G HN 0.288 nan 8.290 nan 0.000 0.537 171 V N 0.660 120.664 119.914 0.150 0.000 2.270 171 V HA -0.150 3.970 4.120 0.000 0.000 0.245 171 V C 2.555 178.713 176.094 0.107 0.000 1.043 171 V CA 2.234 64.609 62.300 0.124 0.000 1.014 171 V CB -0.611 31.328 31.823 0.193 0.000 0.645 171 V HN 0.449 nan 8.190 nan 0.000 0.447 172 E N -0.931 119.326 120.200 0.095 0.000 2.219 172 E HA -0.283 4.067 4.350 0.000 0.000 0.198 172 E C 2.039 178.708 176.600 0.116 0.000 0.998 172 E CA 1.505 57.957 56.400 0.086 0.000 0.818 172 E CB -0.107 29.620 29.700 0.045 0.000 0.741 172 E HN 0.776 nan 8.360 nan 0.000 0.477 173 H N -0.098 118.987 119.070 0.024 0.000 2.266 173 H HA 0.014 4.570 4.556 0.000 0.000 0.308 173 H C 1.898 177.255 175.328 0.048 0.000 1.057 173 H CA 1.757 57.820 56.048 0.026 0.000 1.330 173 H CB -0.414 29.356 29.762 0.013 0.000 1.400 173 H HN 0.079 nan 8.280 nan 0.000 0.503 174 L N -0.186 121.016 121.223 -0.036 0.000 2.051 174 L HA -0.236 4.104 4.340 0.000 0.000 0.214 174 L C 2.582 179.483 176.870 0.052 0.000 1.076 174 L CA 1.412 56.218 54.840 -0.057 0.000 0.758 174 L CB -0.711 41.292 42.059 -0.094 0.000 0.890 174 L HN 0.223 nan 8.230 nan 0.000 0.433 175 V N 0.058 119.997 119.914 0.042 0.000 2.343 175 V HA -0.274 3.846 4.120 0.000 0.000 0.247 175 V C 2.688 178.791 176.094 0.015 0.000 1.051 175 V CA 1.861 64.188 62.300 0.045 0.000 1.036 175 V CB -0.832 31.024 31.823 0.056 0.000 0.654 175 V HN 0.512 nan 8.190 nan 0.000 0.451 176 A N -0.685 122.135 122.820 0.000 0.000 2.119 176 A HA -0.041 4.279 4.320 0.000 0.000 0.217 176 A C 2.017 179.572 177.584 -0.048 0.000 1.153 176 A CA 1.069 53.100 52.037 -0.011 0.000 0.692 176 A CB -0.294 18.716 19.000 0.018 0.000 0.799 176 A HN 0.397 nan 8.150 nan 0.000 0.458 177 L N -1.490 119.684 121.223 -0.083 0.000 2.209 177 L HA 0.167 4.507 4.340 0.000 0.000 0.207 177 L C 1.606 178.412 176.870 -0.106 0.000 1.094 177 L CA 1.770 56.559 54.840 -0.084 0.000 0.790 177 L CB -1.494 40.544 42.059 -0.035 0.000 0.932 177 L HN 0.705 nan 8.230 nan 0.000 0.447 178 G N -0.380 108.376 108.800 -0.073 0.000 2.327 178 G HA2 -0.176 3.784 3.960 0.000 0.000 0.159 178 G HA3 -0.176 3.784 3.960 0.000 0.000 0.159 178 G C 0.015 174.813 174.900 -0.170 0.000 1.056 178 G CA -0.580 44.457 45.100 -0.104 0.000 0.751 178 G HN 0.373 nan 8.290 nan 0.000 0.488 179 H N -0.171 118.869 119.070 -0.050 0.000 2.489 179 H HA 0.449 5.005 4.556 0.000 0.000 0.322 179 H C 0.909 176.219 175.328 -0.030 0.000 1.091 179 H CA 0.121 56.142 56.048 -0.044 0.000 1.291 179 H CB 1.850 31.578 29.762 -0.056 0.000 1.436 179 H HN 0.421 nan 8.280 nan 0.000 0.480 180 Q N 0.840 120.685 119.800 0.075 0.000 2.369 180 Q HA 0.073 4.413 4.340 0.000 0.000 0.254 180 Q C 0.012 176.036 176.000 0.039 0.000 0.858 180 Q CA 0.158 55.987 55.803 0.044 0.000 0.961 180 Q CB 1.099 29.847 28.738 0.018 0.000 1.119 180 Q HN 0.462 nan 8.270 nan 0.000 0.538 181 Q N 1.057 120.887 119.800 0.050 0.000 2.673 181 Q HA 0.307 4.647 4.340 0.000 0.000 0.224 181 Q C -0.885 175.122 176.000 0.012 0.000 1.226 181 Q CA 0.183 56.003 55.803 0.028 0.000 1.019 181 Q CB 0.594 29.347 28.738 0.025 0.000 1.312 181 Q HN 0.291 nan 8.270 nan 0.000 0.566 182 I N 0.824 121.382 120.570 -0.019 0.000 2.493 182 I HA 0.565 4.735 4.170 0.000 0.000 0.298 182 I C -0.130 175.926 176.117 -0.102 0.000 0.998 182 I CA -0.744 60.510 61.300 -0.077 0.000 1.137 182 I CB 1.912 39.857 38.000 -0.092 0.000 1.310 182 I HN 0.332 nan 8.210 nan 0.000 0.445 183 A N 6.656 129.388 122.820 -0.147 0.000 2.356 183 A HA 0.898 5.218 4.320 0.000 0.000 0.323 183 A C -0.996 176.431 177.584 -0.262 0.000 1.119 183 A CA -0.593 51.351 52.037 -0.155 0.000 0.790 183 A CB 1.093 20.024 19.000 -0.115 0.000 1.273 183 A HN 0.636 nan 8.150 nan 0.000 0.452 184 L N 1.191 122.265 121.223 -0.247 0.000 2.329 184 L HA 0.599 4.939 4.340 0.000 0.000 0.279 184 L C -1.042 175.705 176.870 -0.206 0.000 1.014 184 L CA -0.816 53.800 54.840 -0.373 0.000 0.814 184 L CB 1.735 43.629 42.059 -0.275 0.000 1.257 184 L HN 0.579 nan 8.230 nan 0.000 0.424 185 L N 3.224 124.320 121.223 -0.211 0.000 2.442 185 L HA 0.662 5.002 4.340 0.000 0.000 0.261 185 L C 0.065 177.022 176.870 0.144 0.000 1.000 185 L CA -0.206 54.616 54.840 -0.030 0.000 0.882 185 L CB 0.980 43.016 42.059 -0.039 0.000 1.207 185 L HN 0.678 nan 8.230 nan 0.000 0.443 186 A N 2.742 125.663 122.820 0.168 0.000 2.296 186 A HA 0.744 5.064 4.320 0.000 0.000 0.264 186 A C 0.752 178.253 177.584 -0.137 0.000 1.097 186 A CA 0.202 52.315 52.037 0.127 0.000 0.811 186 A CB 0.009 19.040 19.000 0.052 0.000 1.072 186 A HN 0.834 nan 8.150 nan 0.000 0.495 187 G N -0.720 107.829 108.800 -0.417 0.000 2.508 187 G HA2 0.523 4.483 3.960 0.000 0.000 0.278 187 G HA3 0.523 4.483 3.960 0.000 0.000 0.278 187 G C -2.559 171.899 174.900 -0.736 0.000 1.389 187 G CA -1.221 43.266 45.100 -1.021 0.000 1.050 187 G HN 0.608 nan 8.290 nan 0.000 0.522 188 P HA 0.073 nan 4.420 nan 0.000 0.271 188 P C 0.602 177.732 177.300 -0.283 0.000 1.220 188 P CA -0.430 62.415 63.100 -0.426 0.000 0.768 188 P CB 1.291 32.785 31.700 -0.344 0.000 0.848 189 L N 3.309 124.429 121.223 -0.172 0.000 2.353 189 L HA -0.131 4.209 4.340 0.000 0.000 0.220 189 L C 2.607 179.433 176.870 -0.073 0.000 1.133 189 L CA 1.559 56.335 54.840 -0.108 0.000 0.798 189 L CB -1.973 40.042 42.059 -0.072 0.000 0.922 189 L HN 0.423 nan 8.230 nan 0.000 0.445 190 S N -1.375 114.284 115.700 -0.067 0.000 2.402 190 S HA -0.130 4.340 4.470 0.000 0.000 0.233 190 S C 1.342 175.927 174.600 -0.025 0.000 1.030 190 S CA 1.057 59.234 58.200 -0.038 0.000 1.003 190 S CB -0.186 63.002 63.200 -0.021 0.000 0.813 190 S HN 0.505 nan 8.310 nan 0.000 0.477 191 S N 0.264 115.965 115.700 0.001 0.000 2.489 191 S HA 0.354 4.824 4.470 0.000 0.000 0.277 191 S C 1.205 175.828 174.600 0.039 0.000 1.230 191 S CA -0.553 57.699 58.200 0.086 0.000 1.053 191 S CB 1.375 64.774 63.200 0.332 0.000 0.955 191 S HN 0.209 nan 8.310 nan 0.000 0.488 192 V N 5.196 125.120 119.914 0.018 0.000 2.231 192 V HA -0.139 3.981 4.120 0.000 0.000 0.248 192 V C 2.775 178.858 176.094 -0.018 0.000 1.054 192 V CA 2.425 64.718 62.300 -0.012 0.000 1.015 192 V CB -1.319 30.498 31.823 -0.009 0.000 0.638 192 V HN 0.955 nan 8.190 nan 0.000 0.444 193 S N -0.646 115.085 115.700 0.052 0.000 2.383 193 S HA -0.201 4.269 4.470 0.000 0.000 0.229 193 S C 2.112 176.732 174.600 0.033 0.000 1.030 193 S CA 1.493 59.718 58.200 0.042 0.000 1.002 193 S CB -0.403 62.867 63.200 0.116 0.000 0.829 193 S HN 0.644 nan 8.310 nan 0.000 0.467 194 A N 0.932 123.850 122.820 0.163 0.000 1.933 194 A HA -0.071 4.249 4.320 0.000 0.000 0.218 194 A C 2.171 179.644 177.584 -0.185 0.000 1.175 194 A CA 1.572 53.606 52.037 -0.004 0.000 0.628 194 A CB -0.504 18.359 19.000 -0.228 0.000 0.814 194 A HN 0.524 nan 8.150 nan 0.000 0.444 195 R N -0.634 119.780 120.500 -0.143 0.000 2.073 195 R HA 0.056 4.396 4.340 0.000 0.000 0.229 195 R C 2.051 178.227 176.300 -0.207 0.000 1.120 195 R CA 1.196 57.210 56.100 -0.144 0.000 0.967 195 R CB -0.399 29.843 30.300 -0.095 0.000 0.862 195 R HN 0.549 nan 8.270 nan 0.000 0.436 196 L N -0.134 120.907 121.223 -0.304 0.000 2.042 196 L HA -0.197 4.143 4.340 0.000 0.000 0.210 196 L C 2.468 179.055 176.870 -0.472 0.000 1.076 196 L CA 1.576 56.095 54.840 -0.535 0.000 0.749 196 L CB -0.426 40.984 42.059 -1.082 0.000 0.893 196 L HN 0.112 nan 8.230 nan 0.000 0.432 197 R N -0.248 119.935 120.500 -0.528 0.000 2.120 197 R HA -0.112 4.228 4.340 0.000 0.000 0.234 197 R C 2.293 177.949 176.300 -1.074 0.000 1.123 197 R CA 1.071 56.682 56.100 -0.815 0.000 0.975 197 R CB -0.302 29.394 30.300 -1.007 0.000 0.866 197 R HN 0.319 nan 8.270 nan 0.000 0.446 198 L N 0.036 120.887 121.223 -0.621 0.000 1.950 198 L HA -0.170 4.170 4.340 0.000 0.000 0.210 198 L C 2.452 179.296 176.870 -0.043 0.000 1.079 198 L CA 1.414 56.109 54.840 -0.241 0.000 0.754 198 L CB -0.660 41.387 42.059 -0.019 0.000 0.889 198 L HN 0.251 nan 8.230 nan 0.000 0.433 199 A N 0.039 122.871 122.820 0.020 0.000 1.957 199 A HA -0.355 3.965 4.320 0.000 0.000 0.224 199 A C 2.194 179.854 177.584 0.126 0.000 1.287 199 A CA 2.552 54.647 52.037 0.096 0.000 0.682 199 A CB -1.778 17.234 19.000 0.020 0.000 0.833 199 A HN 0.638 nan 8.150 nan 0.000 0.482 200 G N -2.371 106.463 108.800 0.057 0.000 2.404 200 G HA2 -0.189 3.771 3.960 0.000 0.000 0.215 200 G HA3 -0.189 3.771 3.960 0.000 0.000 0.215 200 G C 1.362 176.440 174.900 0.296 0.000 1.174 200 G CA 0.892 46.105 45.100 0.188 0.000 0.780 200 G HN 0.597 nan 8.290 nan 0.000 0.537 201 W N 0.835 122.217 121.300 0.137 0.000 2.335 201 W HA -0.018 4.642 4.660 0.000 0.000 0.311 201 W C 2.390 178.952 176.519 0.071 0.000 1.213 201 W CA 1.047 58.436 57.345 0.072 0.000 1.274 201 W CB -1.364 28.044 29.460 -0.087 0.000 1.148 201 W HN 0.446 nan 8.180 nan 0.000 0.498 202 H N -0.068 119.196 119.070 0.323 0.000 2.251 202 H HA -0.230 4.326 4.556 0.000 0.000 0.294 202 H C 2.299 177.690 175.328 0.105 0.000 1.078 202 H CA 2.715 58.868 56.048 0.176 0.000 1.246 202 H CB -0.368 29.464 29.762 0.116 0.000 1.358 202 H HN -0.074 nan 8.280 nan 0.000 0.488 203 K N 0.450 120.954 120.400 0.174 0.000 2.013 203 K HA -0.305 4.015 4.320 0.000 0.000 0.225 203 K C 1.737 178.278 176.600 -0.099 0.000 1.056 203 K CA 2.359 58.610 56.287 -0.060 0.000 0.971 203 K CB -0.531 31.819 32.500 -0.250 0.000 0.731 203 K HN 0.371 nan 8.250 nan 0.000 0.450 204 Y N 0.581 120.968 120.300 0.144 0.000 2.509 204 Y HA -0.030 4.520 4.550 0.000 0.000 0.293 204 Y C 2.023 177.994 175.900 0.117 0.000 1.133 204 Y CA 0.533 58.708 58.100 0.124 0.000 1.283 204 Y CB 0.112 38.654 38.460 0.136 0.000 1.001 204 Y HN 0.091 nan 8.280 nan 0.000 0.555 205 L N -1.183 120.185 121.223 0.241 0.000 2.068 205 L HA -0.151 4.189 4.340 0.000 0.000 0.204 205 L C 2.280 179.224 176.870 0.124 0.000 1.076 205 L CA 1.331 56.272 54.840 0.168 0.000 0.753 205 L CB -0.665 41.486 42.059 0.153 0.000 0.910 205 L HN 0.111 nan 8.230 nan 0.000 0.439 206 T N -0.569 114.054 114.554 0.114 0.000 2.759 206 T HA -0.182 4.168 4.350 0.000 0.000 0.269 206 T C 1.888 176.617 174.700 0.048 0.000 1.042 206 T CA 1.033 63.175 62.100 0.070 0.000 1.140 206 T CB -0.226 68.671 68.868 0.048 0.000 0.864 206 T HN 0.235 nan 8.240 nan 0.000 0.455 207 R N 1.147 121.673 120.500 0.042 0.000 2.293 207 R HA 0.019 4.359 4.340 0.000 0.000 0.219 207 R C 0.794 177.135 176.300 0.069 0.000 1.091 207 R CA 0.888 57.014 56.100 0.044 0.000 1.004 207 R CB -0.272 30.052 30.300 0.041 0.000 0.865 207 R HN 0.414 nan 8.270 nan 0.000 0.469 208 N N 0.100 118.848 118.700 0.081 0.000 2.235 208 N HA 0.022 4.762 4.740 0.000 0.000 0.231 208 N C -0.805 174.738 175.510 0.055 0.000 1.177 208 N CA -0.150 52.944 53.050 0.073 0.000 0.874 208 N CB 0.777 39.316 38.487 0.088 0.000 1.097 208 N HN -0.106 nan 8.380 nan 0.000 0.518 209 Q N 0.086 119.916 119.800 0.049 0.000 2.452 209 Q HA -0.153 4.187 4.340 0.000 0.000 0.318 209 Q C -1.231 174.794 176.000 0.042 0.000 1.386 209 Q CA 0.822 56.648 55.803 0.039 0.000 0.872 209 Q CB -1.471 27.285 28.738 0.030 0.000 1.151 209 Q HN 0.471 nan 8.270 nan 0.000 0.417 210 I N 0.701 121.303 120.570 0.053 0.000 2.468 210 I HA 0.246 4.416 4.170 0.000 0.000 0.285 210 I C 0.075 176.229 176.117 0.061 0.000 1.039 210 I CA -0.938 60.393 61.300 0.050 0.000 1.074 210 I CB 1.823 39.853 38.000 0.051 0.000 1.228 210 I HN 0.030 nan 8.210 nan 0.000 0.436 211 Q N 7.347 127.177 119.800 0.051 0.000 2.267 211 Q HA 0.343 4.683 4.340 0.000 0.000 0.255 211 Q C -2.279 173.751 176.000 0.050 0.000 0.923 211 Q CA -1.431 54.410 55.803 0.062 0.000 0.925 211 Q CB 0.902 29.668 28.738 0.046 0.000 1.195 211 Q HN 0.324 nan 8.270 nan 0.000 0.417 212 P HA 0.026 nan 4.420 nan 0.000 0.276 212 P C -0.030 177.278 177.300 0.013 0.000 1.230 212 P CA 0.047 63.156 63.100 0.015 0.000 0.776 212 P CB 0.590 32.287 31.700 -0.004 0.000 0.888 213 I N -0.458 120.107 120.570 -0.008 0.000 3.646 213 I HA 0.482 4.652 4.170 0.000 0.000 0.301 213 I C 0.231 176.341 176.117 -0.013 0.000 1.276 213 I CA -0.060 61.237 61.300 -0.006 0.000 1.254 213 I CB -0.184 37.810 38.000 -0.009 0.000 1.020 213 I HN 0.298 nan 8.210 nan 0.000 0.473 214 A N 1.257 124.066 122.820 -0.018 0.000 2.586 214 A HA 0.584 4.904 4.320 0.000 0.000 0.298 214 A C -1.206 176.362 177.584 -0.027 0.000 1.013 214 A CA -0.605 51.419 52.037 -0.021 0.000 0.707 214 A CB 0.642 19.621 19.000 -0.035 0.000 1.276 214 A HN 0.417 nan 8.150 nan 0.000 0.414 215 E N 1.660 121.855 120.200 -0.009 0.000 2.281 215 E HA 0.653 5.003 4.350 0.000 0.000 0.266 215 E C -1.073 175.527 176.600 -0.000 0.000 0.893 215 E CA -0.735 55.666 56.400 0.002 0.000 0.798 215 E CB 1.047 30.786 29.700 0.064 0.000 1.245 215 E HN 0.587 nan 8.360 nan 0.000 0.410 216 R N 2.735 123.227 120.500 -0.014 0.000 2.795 216 R HA 0.413 4.753 4.340 0.000 0.000 0.275 216 R C -0.966 175.321 176.300 -0.021 0.000 0.981 216 R CA -0.832 55.255 56.100 -0.022 0.000 0.917 216 R CB 1.793 32.070 30.300 -0.038 0.000 1.202 216 R HN 0.709 nan 8.270 nan 0.000 0.469 217 E N 0.349 120.527 120.200 -0.037 0.000 2.171 217 E HA 0.557 4.907 4.350 0.000 0.000 0.271 217 E C -0.573 175.977 176.600 -0.084 0.000 0.916 217 E CA -0.594 55.766 56.400 -0.067 0.000 0.774 217 E CB 1.699 31.357 29.700 -0.069 0.000 1.128 217 E HN 0.719 nan 8.360 nan 0.000 0.403 218 G N 1.887 110.610 108.800 -0.128 0.000 2.971 218 G HA2 0.249 4.210 3.960 0.000 0.000 0.235 218 G HA3 0.249 4.210 3.960 0.000 0.000 0.235 218 G C -0.374 174.406 174.900 -0.199 0.000 1.351 218 G CA -0.272 44.757 45.100 -0.119 0.000 1.039 218 G HN 0.684 nan 8.290 nan 0.000 0.563 219 D N -3.295 117.014 120.400 -0.151 0.000 2.620 219 D HA 0.079 4.719 4.640 0.000 0.000 0.260 219 D C 0.421 176.708 176.300 -0.023 0.000 1.367 219 D CA -0.776 53.123 54.000 -0.169 0.000 0.805 219 D CB -0.630 40.150 40.800 -0.034 0.000 1.096 219 D HN 0.714 nan 8.370 nan 0.000 0.488 220 W N 0.185 121.517 121.300 0.053 0.000 1.000 220 W HA -0.298 4.362 4.660 0.000 0.000 0.227 220 W C 0.518 177.074 176.519 0.062 0.000 0.947 220 W CA 0.498 57.882 57.345 0.064 0.000 0.364 220 W CB -1.780 27.720 29.460 0.067 0.000 1.946 220 W HN 0.215 nan 8.180 nan 0.000 1.229 221 S N 1.045 116.891 115.700 0.244 0.000 2.565 221 S HA 0.682 5.152 4.470 0.000 0.000 0.276 221 S C 1.019 175.694 174.600 0.124 0.000 1.326 221 S CA -0.095 58.202 58.200 0.161 0.000 1.045 221 S CB 1.893 65.162 63.200 0.117 0.000 0.918 221 S HN 0.611 nan 8.310 nan 0.000 0.505 222 A N 3.384 126.260 122.820 0.093 0.000 1.940 222 A HA -0.113 4.207 4.320 0.000 0.000 0.219 222 A C 2.036 179.665 177.584 0.076 0.000 1.176 222 A CA 1.902 53.977 52.037 0.063 0.000 0.631 222 A CB -0.892 18.108 19.000 -0.000 0.000 0.814 222 A HN 0.941 nan 8.150 nan 0.000 0.446 223 M N 1.101 120.741 119.600 0.066 0.000 2.159 223 M HA -0.129 4.351 4.480 0.000 0.000 0.263 223 M C 2.263 178.654 176.300 0.152 0.000 1.063 223 M CA 2.360 57.715 55.300 0.091 0.000 1.110 223 M CB -0.743 31.887 32.600 0.051 0.000 1.374 223 M HN 0.559 nan 8.290 nan 0.000 0.411 224 S N -0.849 114.914 115.700 0.105 0.000 2.355 224 S HA -0.008 4.462 4.470 0.000 0.000 0.222 224 S C 2.245 176.889 174.600 0.072 0.000 1.031 224 S CA 1.108 59.355 58.200 0.077 0.000 0.993 224 S CB -1.786 61.438 63.200 0.041 0.000 0.859 224 S HN 0.562 nan 8.310 nan 0.000 0.453 225 G N 0.510 109.360 108.800 0.084 0.000 2.485 225 G HA2 -0.181 3.779 3.960 0.000 0.000 0.221 225 G HA3 -0.181 3.779 3.960 0.000 0.000 0.221 225 G C 1.153 176.107 174.900 0.090 0.000 1.115 225 G CA 0.971 46.115 45.100 0.074 0.000 0.751 225 G HN 0.566 nan 8.290 nan 0.000 0.567 226 F N 1.862 121.805 119.950 -0.011 0.000 2.074 226 F HA -0.050 4.477 4.527 0.000 0.000 0.293 226 F C 3.067 178.858 175.800 -0.015 0.000 1.116 226 F CA 1.927 59.917 58.000 -0.017 0.000 1.212 226 F CB -0.431 38.556 39.000 -0.021 0.000 0.998 226 F HN 0.334 nan 8.300 nan 0.000 0.471 227 Q N -0.441 119.313 119.800 -0.077 0.000 2.291 227 Q HA -0.175 4.165 4.340 0.000 0.000 0.205 227 Q C 1.770 177.668 176.000 -0.171 0.000 0.970 227 Q CA 0.981 56.668 55.803 -0.193 0.000 0.876 227 Q CB -0.602 28.145 28.738 0.015 0.000 0.935 227 Q HN 0.473 nan 8.270 nan 0.000 0.455 228 Q N 1.086 120.821 119.800 -0.108 0.000 1.994 228 Q HA -0.044 4.296 4.340 0.000 0.000 0.198 228 Q C 2.167 178.094 176.000 -0.121 0.000 0.976 228 Q CA 1.977 57.726 55.803 -0.090 0.000 0.828 228 Q CB -0.689 28.017 28.738 -0.053 0.000 0.894 228 Q HN 0.439 nan 8.270 nan 0.000 0.432 229 T N 1.251 115.725 114.554 -0.133 0.000 2.849 229 T HA -0.152 4.198 4.350 0.000 0.000 0.270 229 T C 1.768 176.356 174.700 -0.187 0.000 1.066 229 T CA 1.310 63.329 62.100 -0.134 0.000 1.130 229 T CB -0.105 68.699 68.868 -0.106 0.000 0.864 229 T HN 0.052 nan 8.240 nan 0.000 0.481 230 M N 0.858 120.280 119.600 -0.298 0.000 2.134 230 M HA 0.089 4.569 4.480 0.000 0.000 0.262 230 M C 2.282 178.465 176.300 -0.195 0.000 1.076 230 M CA 1.462 56.565 55.300 -0.329 0.000 1.143 230 M CB -0.382 31.855 32.600 -0.605 0.000 1.346 230 M HN 0.032 nan 8.290 nan 0.000 0.421 231 Q N -0.609 119.093 119.800 -0.164 0.000 2.135 231 Q HA -0.244 4.096 4.340 0.000 0.000 0.204 231 Q C 2.149 178.100 176.000 -0.083 0.000 0.981 231 Q CA 2.297 58.039 55.803 -0.102 0.000 0.856 231 Q CB -0.347 28.343 28.738 -0.079 0.000 0.902 231 Q HN 0.593 nan 8.270 nan 0.000 0.425 232 M N 0.119 119.667 119.600 -0.087 0.000 2.065 232 M HA -0.231 4.249 4.480 0.000 0.000 0.259 232 M C 1.691 177.953 176.300 -0.064 0.000 1.071 232 M CA 1.727 56.986 55.300 -0.069 0.000 1.109 232 M CB -0.098 32.459 32.600 -0.071 0.000 1.313 232 M HN 0.251 nan 8.290 nan 0.000 0.408 233 L N 0.391 121.569 121.223 -0.076 0.000 2.275 233 L HA -0.189 4.151 4.340 0.000 0.000 0.215 233 L C 1.956 178.793 176.870 -0.055 0.000 1.119 233 L CA 0.534 55.336 54.840 -0.062 0.000 0.790 233 L CB -1.001 41.017 42.059 -0.068 0.000 0.919 233 L HN 0.395 nan 8.230 nan 0.000 0.443 234 N N 0.295 118.957 118.700 -0.064 0.000 2.270 234 N HA -0.132 4.608 4.740 0.000 0.000 0.181 234 N C 1.586 177.074 175.510 -0.038 0.000 1.016 234 N CA 0.933 53.953 53.050 -0.050 0.000 0.870 234 N CB 0.026 38.479 38.487 -0.056 0.000 0.979 234 N HN 0.441 nan 8.380 nan 0.000 0.431 235 E N -0.405 119.771 120.200 -0.039 0.000 2.418 235 E HA 0.041 4.391 4.350 0.000 0.000 0.197 235 E C 0.904 177.488 176.600 -0.025 0.000 1.026 235 E CA 0.477 56.859 56.400 -0.030 0.000 0.862 235 E CB 0.072 29.754 29.700 -0.030 0.000 0.799 235 E HN 0.435 nan 8.360 nan 0.000 0.518 236 G N 1.238 110.022 108.800 -0.028 0.000 2.195 236 G HA2 -0.262 3.698 3.960 0.000 0.000 0.224 236 G HA3 -0.262 3.698 3.960 0.000 0.000 0.224 236 G C 0.339 175.225 174.900 -0.022 0.000 0.990 236 G CA -0.128 44.958 45.100 -0.023 0.000 0.639 236 G HN 0.208 nan 8.290 nan 0.000 0.514 237 I N 2.188 122.743 120.570 -0.026 0.000 2.576 237 I HA 0.337 4.507 4.170 0.000 0.000 0.288 237 I C 0.816 176.916 176.117 -0.028 0.000 1.126 237 I CA -0.054 61.230 61.300 -0.025 0.000 1.362 237 I CB 0.774 38.756 38.000 -0.029 0.000 1.419 237 I HN 0.202 nan 8.210 nan 0.000 0.533 238 V N 5.972 125.873 119.914 -0.021 0.000 2.289 238 V HA 0.517 4.637 4.120 0.000 0.000 0.272 238 V C -2.150 173.936 176.094 -0.012 0.000 1.026 238 V CA -1.526 60.763 62.300 -0.019 0.000 0.807 238 V CB 0.568 32.382 31.823 -0.015 0.000 1.044 238 V HN 0.496 nan 8.190 nan 0.000 0.443 239 P HA 0.377 nan 4.420 nan 0.000 0.276 239 P C 0.744 178.052 177.300 0.014 0.000 1.261 239 P CA -0.015 63.079 63.100 -0.010 0.000 0.800 239 P CB 1.444 33.122 31.700 -0.037 0.000 1.066 240 T N -2.593 111.997 114.554 0.061 0.000 3.067 240 T HA 0.447 4.797 4.350 0.000 0.000 0.257 240 T C 0.789 175.540 174.700 0.086 0.000 1.105 240 T CA 0.316 62.509 62.100 0.155 0.000 1.104 240 T CB -0.059 68.978 68.868 0.283 0.000 0.925 240 T HN 0.708 nan 8.240 nan 0.000 0.498 241 A N 0.647 123.413 122.820 -0.090 0.000 2.602 241 A HA 0.823 5.143 4.320 0.000 0.000 0.290 241 A C -1.565 175.898 177.584 -0.201 0.000 1.114 241 A CA -1.136 50.736 52.037 -0.275 0.000 0.683 241 A CB 1.329 19.915 19.000 -0.691 0.000 1.281 241 A HN 0.269 nan 8.150 nan 0.000 0.416 242 M N 1.005 120.481 119.600 -0.206 0.000 2.393 242 M HA 0.440 4.920 4.480 0.000 0.000 0.299 242 M C -1.456 174.682 176.300 -0.270 0.000 1.103 242 M CA -0.140 55.029 55.300 -0.218 0.000 0.910 242 M CB 2.030 34.539 32.600 -0.151 0.000 1.659 242 M HN 0.501 nan 8.290 nan 0.000 0.445 243 L N 3.759 124.706 121.223 -0.460 0.000 2.255 243 L HA 0.536 4.876 4.340 0.000 0.000 0.289 243 L C -0.656 175.846 176.870 -0.613 0.000 1.046 243 L CA -0.835 53.635 54.840 -0.618 0.000 0.816 243 L CB 0.888 42.201 42.059 -1.243 0.000 1.197 243 L HN 0.420 nan 8.230 nan 0.000 0.427 244 V N 2.156 122.004 119.914 -0.110 0.000 2.612 244 V HA 0.343 4.463 4.120 0.000 0.000 0.301 244 V C 0.975 177.341 176.094 0.452 0.000 1.046 244 V CA -0.349 62.018 62.300 0.112 0.000 0.946 244 V CB 1.621 33.515 31.823 0.118 0.000 1.003 244 V HN 0.876 nan 8.190 nan 0.000 0.459 245 A N 3.338 126.458 122.820 0.499 0.000 2.238 245 A HA 0.229 4.549 4.320 0.000 0.000 0.208 245 A C 0.716 178.576 177.584 0.461 0.000 1.177 245 A CA 0.751 53.054 52.037 0.443 0.000 0.804 245 A CB -0.680 18.470 19.000 0.250 0.000 0.823 245 A HN 1.031 nan 8.150 nan 0.000 0.482 246 N N -2.502 116.478 118.700 0.466 0.000 3.261 246 N HA 0.063 4.803 4.740 0.000 0.000 0.248 246 N C -0.870 174.837 175.510 0.329 0.000 1.498 246 N CA -0.224 53.091 53.050 0.440 0.000 0.884 246 N CB -0.138 38.644 38.487 0.493 0.000 1.428 246 N HN -0.195 nan 8.380 nan 0.000 0.517 247 D N -0.020 120.536 120.400 0.261 0.000 2.137 247 D HA -0.021 4.619 4.640 0.000 0.000 0.202 247 D C 1.356 177.825 176.300 0.283 0.000 0.970 247 D CA 1.530 55.679 54.000 0.247 0.000 0.837 247 D CB 0.094 40.983 40.800 0.147 0.000 0.981 247 D HN 0.556 nan 8.370 nan 0.000 0.475 248 Q N 0.112 120.036 119.800 0.207 0.000 2.061 248 Q HA -0.072 4.268 4.340 0.000 0.000 0.204 248 Q C 2.315 178.395 176.000 0.132 0.000 0.984 248 Q CA 1.318 57.211 55.803 0.150 0.000 0.846 248 Q CB -0.163 28.648 28.738 0.121 0.000 0.902 248 Q HN 0.311 nan 8.270 nan 0.000 0.421 249 M N -0.275 119.433 119.600 0.181 0.000 2.159 249 M HA -0.142 4.338 4.480 0.000 0.000 0.263 249 M C 2.313 178.685 176.300 0.121 0.000 1.063 249 M CA 1.333 56.720 55.300 0.145 0.000 1.110 249 M CB -0.465 32.228 32.600 0.156 0.000 1.374 249 M HN 0.300 nan 8.290 nan 0.000 0.411 250 A N 0.906 123.820 122.820 0.157 0.000 1.892 250 A HA -0.222 4.098 4.320 0.000 0.000 0.218 250 A C 2.156 179.801 177.584 0.101 0.000 1.188 250 A CA 1.870 53.995 52.037 0.146 0.000 0.631 250 A CB -0.989 18.135 19.000 0.208 0.000 0.822 250 A HN 0.466 nan 8.150 nan 0.000 0.447 251 L N 0.037 121.289 121.223 0.048 0.000 1.989 251 L HA -0.089 4.251 4.340 0.000 0.000 0.211 251 L C 2.449 179.269 176.870 -0.084 0.000 1.071 251 L CA 2.622 57.339 54.840 -0.205 0.000 0.749 251 L CB -1.102 40.598 42.059 -0.599 0.000 0.890 251 L HN 0.316 nan 8.230 nan 0.000 0.431 252 G N -1.171 107.628 108.800 -0.002 0.000 2.440 252 G HA2 -0.296 3.664 3.960 0.000 0.000 0.218 252 G HA3 -0.296 3.664 3.960 0.000 0.000 0.218 252 G C 1.619 176.612 174.900 0.155 0.000 1.154 252 G CA 0.931 46.092 45.100 0.103 0.000 0.767 252 G HN 0.691 nan 8.290 nan 0.000 0.552 253 A N 0.391 123.262 122.820 0.084 0.000 1.940 253 A HA -0.032 4.288 4.320 0.000 0.000 0.219 253 A C 2.455 180.072 177.584 0.054 0.000 1.176 253 A CA 2.031 54.097 52.037 0.048 0.000 0.631 253 A CB -0.323 18.693 19.000 0.025 0.000 0.814 253 A HN 0.416 nan 8.150 nan 0.000 0.446 254 M N -1.817 117.815 119.600 0.054 0.000 2.123 254 M HA -0.047 4.433 4.480 0.000 0.000 0.263 254 M C 2.354 178.693 176.300 0.065 0.000 1.069 254 M CA 1.170 56.498 55.300 0.046 0.000 1.133 254 M CB -0.307 32.314 32.600 0.036 0.000 1.356 254 M HN 0.296 nan 8.290 nan 0.000 0.415 255 R N 0.794 121.339 120.500 0.075 0.000 2.143 255 R HA -0.236 4.104 4.340 0.000 0.000 0.239 255 R C 2.116 178.563 176.300 0.245 0.000 1.126 255 R CA 2.462 58.633 56.100 0.118 0.000 0.927 255 R CB -0.928 29.423 30.300 0.085 0.000 0.860 255 R HN 0.450 nan 8.270 nan 0.000 0.433 256 A N 0.870 123.901 122.820 0.353 0.000 1.865 256 A HA -0.181 4.139 4.320 0.000 0.000 0.217 256 A C 2.468 180.080 177.584 0.046 0.000 1.191 256 A CA 1.772 53.896 52.037 0.144 0.000 0.623 256 A CB -0.685 18.209 19.000 -0.176 0.000 0.826 256 A HN 0.393 nan 8.150 nan 0.000 0.444 257 I N -0.562 120.026 120.570 0.030 0.000 2.118 257 I HA -0.285 3.885 4.170 0.000 0.000 0.241 257 I C 2.704 178.839 176.117 0.030 0.000 1.070 257 I CA 1.970 63.279 61.300 0.014 0.000 1.327 257 I CB -0.641 37.366 38.000 0.012 0.000 1.034 257 I HN 0.309 nan 8.210 nan 0.000 0.405 258 T N 0.034 114.616 114.554 0.047 0.000 2.652 258 T HA -0.219 4.131 4.350 0.000 0.000 0.267 258 T C 1.733 176.461 174.700 0.048 0.000 1.039 258 T CA 1.543 63.669 62.100 0.043 0.000 1.153 258 T CB -0.308 68.585 68.868 0.042 0.000 0.863 258 T HN 0.413 nan 8.240 nan 0.000 0.428 259 E N 0.979 121.225 120.200 0.077 0.000 2.204 259 E HA -0.029 4.321 4.350 0.000 0.000 0.195 259 E C 1.775 178.408 176.600 0.055 0.000 0.990 259 E CA 0.687 57.135 56.400 0.081 0.000 0.821 259 E CB -0.049 29.737 29.700 0.145 0.000 0.750 259 E HN 0.273 nan 8.360 nan 0.000 0.477 260 S N 0.150 115.874 115.700 0.039 0.000 2.851 260 S HA 0.101 4.571 4.470 0.000 0.000 0.227 260 S C 1.037 175.644 174.600 0.011 0.000 0.958 260 S CA 0.466 58.673 58.200 0.013 0.000 0.990 260 S CB -0.007 63.187 63.200 -0.010 0.000 0.790 260 S HN 0.501 nan 8.310 nan 0.000 0.509 261 G N 1.324 110.135 108.800 0.019 0.000 2.283 261 G HA2 -0.266 3.694 3.960 0.000 0.000 0.280 261 G HA3 -0.266 3.694 3.960 0.000 0.000 0.280 261 G C -0.204 174.703 174.900 0.012 0.000 1.029 261 G CA 0.164 45.273 45.100 0.014 0.000 0.840 261 G HN 0.508 nan 8.290 nan 0.000 0.505 262 L N -0.801 120.430 121.223 0.014 0.000 2.365 262 L HA 0.540 4.880 4.340 0.000 0.000 0.273 262 L C 0.877 177.758 176.870 0.018 0.000 1.000 262 L CA -1.170 53.678 54.840 0.013 0.000 0.819 262 L CB 1.630 43.694 42.059 0.008 0.000 1.284 262 L HN 0.094 nan 8.230 nan 0.000 0.418 263 R N 2.013 122.524 120.500 0.018 0.000 2.351 263 R HA 0.214 4.554 4.340 0.000 0.000 0.318 263 R C -0.641 175.675 176.300 0.027 0.000 1.055 263 R CA -0.449 55.664 56.100 0.022 0.000 0.968 263 R CB 0.460 30.773 30.300 0.021 0.000 0.974 263 R HN 0.278 nan 8.270 nan 0.000 0.439 264 V N 3.536 123.468 119.914 0.030 0.000 2.585 264 V HA 0.109 4.229 4.120 0.000 0.000 0.296 264 V C 1.542 177.659 176.094 0.038 0.000 1.035 264 V CA 1.685 64.005 62.300 0.033 0.000 1.084 264 V CB 0.831 32.677 31.823 0.039 0.000 0.953 264 V HN 1.152 nan 8.190 nan 0.000 0.483 265 G N 4.815 113.639 108.800 0.039 0.000 3.909 265 G HA2 -0.296 3.664 3.960 0.000 0.000 0.218 265 G HA3 -0.296 3.664 3.960 0.000 0.000 0.218 265 G C 1.153 176.089 174.900 0.060 0.000 1.404 265 G CA 0.536 45.666 45.100 0.049 0.000 0.905 265 G HN 1.353 nan 8.290 nan 0.000 0.589 266 A N -0.519 122.328 122.820 0.046 0.000 2.014 266 A HA 0.299 4.619 4.320 0.000 0.000 0.218 266 A C 1.863 179.471 177.584 0.040 0.000 1.163 266 A CA 2.451 54.512 52.037 0.040 0.000 0.652 266 A CB -0.183 18.833 19.000 0.027 0.000 0.808 266 A HN 0.463 nan 8.150 nan 0.000 0.449 267 D N -1.605 118.819 120.400 0.040 0.000 2.455 267 D HA 0.299 4.939 4.640 0.000 0.000 0.228 267 D C -0.034 176.296 176.300 0.049 0.000 1.070 267 D CA 0.539 54.560 54.000 0.036 0.000 0.881 267 D CB 0.768 41.580 40.800 0.021 0.000 1.087 267 D HN 0.345 nan 8.370 nan 0.000 0.498 268 I N 0.777 121.374 120.570 0.046 0.000 2.611 268 I HA 0.127 4.297 4.170 0.000 0.000 0.287 268 I C -0.640 175.482 176.117 0.008 0.000 1.184 268 I CA -0.345 60.973 61.300 0.030 0.000 1.054 268 I CB 2.320 40.320 38.000 0.001 0.000 1.257 268 I HN -0.332 nan 8.210 nan 0.000 0.435 269 S N 4.132 119.813 115.700 -0.033 0.000 2.601 269 S HA 0.628 5.098 4.470 0.000 0.000 0.271 269 S C -0.177 174.367 174.600 -0.094 0.000 1.305 269 S CA -0.538 57.621 58.200 -0.068 0.000 1.022 269 S CB 1.923 65.046 63.200 -0.130 0.000 0.940 269 S HN 0.315 nan 8.310 nan 0.000 0.525 270 V N 2.631 122.524 119.914 -0.036 0.000 2.680 270 V HA 0.545 4.665 4.120 0.000 0.000 0.309 270 V C -0.724 175.376 176.094 0.010 0.000 1.052 270 V CA -0.646 61.642 62.300 -0.020 0.000 0.908 270 V CB 1.972 33.809 31.823 0.024 0.000 1.001 270 V HN 0.653 nan 8.190 nan 0.000 0.431 271 V N 3.322 123.243 119.914 0.011 0.000 2.483 271 V HA 0.725 4.846 4.120 0.000 0.000 0.297 271 V C 0.690 176.860 176.094 0.127 0.000 1.027 271 V CA -0.120 62.219 62.300 0.066 0.000 0.855 271 V CB 1.307 33.175 31.823 0.076 0.000 0.995 271 V HN 0.966 nan 8.190 nan 0.000 0.424 272 G N 2.470 111.359 108.800 0.148 0.000 2.531 272 G HA2 0.521 4.481 3.960 0.000 0.000 0.253 272 G HA3 0.521 4.481 3.960 0.000 0.000 0.253 272 G C -1.539 173.549 174.900 0.314 0.000 1.439 272 G CA -0.278 44.953 45.100 0.218 0.000 1.056 272 G HN 0.582 nan 8.290 nan 0.000 0.555 273 Y N -1.567 118.810 120.300 0.128 0.000 2.424 273 Y HA 0.396 4.946 4.550 0.000 0.000 0.323 273 Y C -0.108 175.826 175.900 0.056 0.000 1.174 273 Y CA -0.209 57.949 58.100 0.096 0.000 1.060 273 Y CB 2.109 40.671 38.460 0.171 0.000 1.314 273 Y HN 0.671 nan 8.280 nan 0.000 0.439 274 D N 1.305 121.644 120.400 -0.102 0.000 1.798 274 D HA -0.166 4.474 4.640 0.000 0.000 0.257 274 D C -0.548 175.693 176.300 -0.099 0.000 0.691 274 D CA 1.405 55.387 54.000 -0.029 0.000 1.306 274 D CB -0.828 40.090 40.800 0.197 0.000 1.429 274 D HN 0.661 nan 8.370 nan 0.000 0.772 275 D N 1.140 121.491 120.400 -0.082 0.000 2.848 275 D HA -0.132 4.508 4.640 0.000 0.000 0.245 275 D C -0.335 175.956 176.300 -0.016 0.000 1.122 275 D CA 1.449 55.397 54.000 -0.087 0.000 0.769 275 D CB -1.194 39.530 40.800 -0.126 0.000 1.025 275 D HN 0.436 nan 8.370 nan 0.000 0.423 276 T N -1.413 113.125 114.554 -0.026 0.000 2.856 276 T HA 0.151 4.501 4.350 0.000 0.000 0.306 276 T C 1.519 176.184 174.700 -0.058 0.000 1.062 276 T CA -0.361 61.725 62.100 -0.024 0.000 1.083 276 T CB 1.320 70.075 68.868 -0.188 0.000 0.984 276 T HN 0.150 nan 8.240 nan 0.000 0.542 277 E N 1.385 121.584 120.200 -0.002 0.000 2.086 277 E HA -0.241 4.109 4.350 0.000 0.000 0.205 277 E C 1.696 178.255 176.600 -0.068 0.000 1.027 277 E CA 2.200 58.591 56.400 -0.016 0.000 0.830 277 E CB -0.328 29.387 29.700 0.025 0.000 0.751 277 E HN 0.728 nan 8.360 nan 0.000 0.456 278 D N -0.093 120.264 120.400 -0.072 0.000 2.149 278 D HA -0.130 4.510 4.640 0.000 0.000 0.198 278 D C 1.996 178.100 176.300 -0.327 0.000 0.990 278 D CA 1.506 55.469 54.000 -0.061 0.000 0.839 278 D CB -0.458 40.416 40.800 0.124 0.000 0.948 278 D HN 0.172 nan 8.370 nan 0.000 0.460 279 S N 0.056 115.413 115.700 -0.572 0.000 2.500 279 S HA -0.146 4.324 4.470 0.000 0.000 0.239 279 S C 1.765 176.017 174.600 -0.579 0.000 0.989 279 S CA 1.197 58.760 58.200 -1.061 0.000 0.951 279 S CB -0.516 62.297 63.200 -0.646 0.000 0.759 279 S HN 0.255 nan 8.310 nan 0.000 0.523 280 S N -0.888 114.631 115.700 -0.302 0.000 2.561 280 S HA 0.127 4.597 4.470 0.000 0.000 0.225 280 S C 1.085 175.624 174.600 -0.101 0.000 0.977 280 S CA 0.255 58.359 58.200 -0.160 0.000 0.926 280 S CB -0.735 62.406 63.200 -0.099 0.000 0.769 280 S HN 0.620 nan 8.310 nan 0.000 0.533 281 C N 1.309 120.549 119.300 -0.100 0.000 3.098 281 C HA 0.494 4.954 4.460 0.000 0.000 0.265 281 C C -0.252 174.842 174.990 0.174 0.000 1.572 281 C CA -1.199 57.835 59.018 0.026 0.000 1.788 281 C CB -1.491 26.271 27.740 0.036 0.000 2.982 281 C HN 0.459 nan 8.230 nan 0.000 0.532 282 Y N 1.133 121.434 120.300 0.001 0.000 2.279 282 Y HA 0.382 4.932 4.550 0.000 0.000 0.350 282 Y C 0.442 176.346 175.900 0.007 0.000 1.288 282 Y CA -0.708 57.395 58.100 0.005 0.000 1.547 282 Y CB 0.118 38.583 38.460 0.009 0.000 1.381 282 Y HN 0.037 nan 8.280 nan 0.000 0.630 283 I N 3.550 124.222 120.570 0.169 0.000 2.405 283 I HA 0.310 4.480 4.170 0.000 0.000 0.280 283 I C -2.198 173.966 176.117 0.079 0.000 1.027 283 I CA -1.699 59.657 61.300 0.093 0.000 1.161 283 I CB 0.762 38.795 38.000 0.054 0.000 1.300 283 I HN 0.347 nan 8.210 nan 0.000 0.463 284 P HA 0.446 nan 4.420 nan 0.000 0.280 284 P C -2.768 174.588 177.300 0.095 0.000 1.272 284 P CA -1.996 61.148 63.100 0.073 0.000 0.819 284 P CB -0.117 31.615 31.700 0.054 0.000 1.122 285 P HA 0.017 nan 4.420 nan 0.000 0.265 285 P C -0.514 176.801 177.300 0.025 0.000 1.187 285 P CA 0.109 63.226 63.100 0.029 0.000 0.766 285 P CB 0.300 31.998 31.700 -0.003 0.000 0.820 286 L N 3.398 124.612 121.223 -0.015 0.000 2.295 286 L HA 0.370 4.710 4.340 0.000 0.000 0.285 286 L C -0.095 176.762 176.870 -0.021 0.000 1.035 286 L CA 0.050 54.899 54.840 0.016 0.000 0.806 286 L CB 0.982 43.072 42.059 0.050 0.000 1.214 286 L HN 0.251 nan 8.230 nan 0.000 0.426 287 T N 3.389 117.949 114.554 0.010 0.000 2.901 287 T HA 0.455 4.805 4.350 0.000 0.000 0.301 287 T C 0.066 174.755 174.700 -0.018 0.000 1.012 287 T CA -0.061 62.031 62.100 -0.014 0.000 1.135 287 T CB 0.651 69.535 68.868 0.026 0.000 0.936 287 T HN 0.823 nan 8.240 nan 0.000 0.539 288 T N 1.622 116.135 114.554 -0.068 0.000 2.769 288 T HA 0.495 4.845 4.350 0.000 0.000 0.306 288 T C -1.655 172.950 174.700 -0.159 0.000 1.400 288 T CA -0.815 61.243 62.100 -0.071 0.000 1.007 288 T CB 0.892 69.722 68.868 -0.062 0.000 1.392 288 T HN 0.323 nan 8.240 nan 0.000 0.500 289 I N 3.229 123.644 120.570 -0.259 0.000 2.315 289 I HA 0.381 4.551 4.170 0.000 0.000 0.291 289 I C 0.492 176.310 176.117 -0.499 0.000 1.006 289 I CA -0.576 60.456 61.300 -0.447 0.000 1.265 289 I CB 1.186 38.707 38.000 -0.798 0.000 1.387 289 I HN 0.625 nan 8.210 nan 0.000 0.475 290 K N 7.175 127.349 120.400 -0.375 0.000 2.310 290 K HA 0.185 4.505 4.320 0.000 0.000 0.290 290 K C -0.380 175.923 176.600 -0.494 0.000 1.077 290 K CA -0.278 55.802 56.287 -0.346 0.000 0.922 290 K CB 0.442 32.807 32.500 -0.224 0.000 1.057 290 K HN 0.545 nan 8.250 nan 0.000 0.479 291 Q N 3.313 122.694 119.800 -0.698 0.000 2.398 291 Q HA 0.036 4.376 4.340 0.000 0.000 0.251 291 Q C -0.951 174.467 176.000 -0.969 0.000 0.999 291 Q CA -0.552 54.514 55.803 -1.228 0.000 0.874 291 Q CB 1.204 28.867 28.738 -1.791 0.000 1.215 291 Q HN 0.484 nan 8.270 nan 0.000 0.470 292 D N 2.965 123.106 120.400 -0.430 0.000 2.441 292 D HA -0.010 4.630 4.640 0.000 0.000 0.243 292 D C 0.049 176.394 176.300 0.075 0.000 1.257 292 D CA 0.006 53.946 54.000 -0.100 0.000 1.027 292 D CB -0.021 40.797 40.800 0.029 0.000 1.084 292 D HN 0.412 nan 8.370 nan 0.000 0.514 293 F N 2.196 122.230 119.950 0.139 0.000 2.202 293 F HA -0.185 4.342 4.527 0.000 0.000 0.301 293 F C 2.407 178.273 175.800 0.110 0.000 1.082 293 F CA 1.046 59.149 58.000 0.170 0.000 1.313 293 F CB -0.139 38.890 39.000 0.047 0.000 1.024 293 F HN 0.398 nan 8.300 nan 0.000 0.495 294 R N -0.070 120.571 120.500 0.235 0.000 2.153 294 R HA -0.027 4.313 4.340 0.000 0.000 0.218 294 R C 1.932 178.286 176.300 0.091 0.000 1.072 294 R CA 0.772 56.951 56.100 0.132 0.000 0.990 294 R CB -0.829 29.524 30.300 0.087 0.000 0.889 294 R HN 0.272 nan 8.270 nan 0.000 0.452 295 L N 1.666 122.947 121.223 0.097 0.000 2.046 295 L HA -0.101 4.239 4.340 0.000 0.000 0.208 295 L C 2.085 178.962 176.870 0.012 0.000 1.077 295 L CA 1.450 56.321 54.840 0.052 0.000 0.747 295 L CB -0.587 41.510 42.059 0.063 0.000 0.896 295 L HN 0.290 nan 8.230 nan 0.000 0.432 296 L N -0.411 120.828 121.223 0.028 0.000 2.093 296 L HA 0.051 4.391 4.340 0.000 0.000 0.208 296 L C 2.231 179.092 176.870 -0.016 0.000 1.085 296 L CA 2.029 56.822 54.840 -0.078 0.000 0.755 296 L CB -1.334 40.662 42.059 -0.105 0.000 0.904 296 L HN 0.270 nan 8.230 nan 0.000 0.435 297 G N -1.243 107.584 108.800 0.044 0.000 2.414 297 G HA2 -0.268 3.692 3.960 0.000 0.000 0.215 297 G HA3 -0.268 3.692 3.960 0.000 0.000 0.215 297 G C 1.419 176.322 174.900 0.006 0.000 1.188 297 G CA 0.623 45.739 45.100 0.027 0.000 0.783 297 G HN 0.477 nan 8.290 nan 0.000 0.537 298 Q N 0.475 120.281 119.800 0.011 0.000 2.014 298 Q HA -0.178 4.162 4.340 0.000 0.000 0.207 298 Q C 2.525 178.518 176.000 -0.011 0.000 0.993 298 Q CA 2.533 58.337 55.803 0.001 0.000 0.850 298 Q CB -0.932 27.810 28.738 0.007 0.000 0.916 298 Q HN 0.416 nan 8.270 nan 0.000 0.417 299 T N 0.478 115.019 114.554 -0.022 0.000 2.746 299 T HA -0.110 4.240 4.350 0.000 0.000 0.267 299 T C 2.065 176.745 174.700 -0.034 0.000 1.039 299 T CA 1.366 63.446 62.100 -0.034 0.000 1.142 299 T CB -0.448 68.386 68.868 -0.057 0.000 0.866 299 T HN 0.271 nan 8.240 nan 0.000 0.444 300 S N 0.360 116.038 115.700 -0.037 0.000 2.365 300 S HA -0.149 4.321 4.470 0.000 0.000 0.225 300 S C 2.147 176.733 174.600 -0.024 0.000 1.039 300 S CA 1.280 59.461 58.200 -0.032 0.000 1.033 300 S CB -0.542 62.641 63.200 -0.029 0.000 0.887 300 S HN 0.311 nan 8.310 nan 0.000 0.447 301 V N 1.909 121.811 119.914 -0.020 0.000 2.270 301 V HA -0.142 3.978 4.120 0.000 0.000 0.245 301 V C 2.220 178.304 176.094 -0.015 0.000 1.043 301 V CA 2.022 64.312 62.300 -0.018 0.000 1.014 301 V CB -0.791 31.023 31.823 -0.015 0.000 0.645 301 V HN 0.430 nan 8.190 nan 0.000 0.447 302 D N -0.153 120.239 120.400 -0.015 0.000 2.126 302 D HA -0.249 4.391 4.640 0.000 0.000 0.190 302 D C 2.304 178.597 176.300 -0.012 0.000 1.001 302 D CA 1.883 55.875 54.000 -0.013 0.000 0.841 302 D CB -0.272 40.520 40.800 -0.013 0.000 0.949 302 D HN 0.284 nan 8.370 nan 0.000 0.446 303 R N 0.169 120.661 120.500 -0.013 0.000 2.081 303 R HA -0.056 4.284 4.340 0.000 0.000 0.235 303 R C 2.538 178.835 176.300 -0.006 0.000 1.131 303 R CA 0.656 56.751 56.100 -0.009 0.000 0.960 303 R CB -0.524 29.769 30.300 -0.011 0.000 0.856 303 R HN 0.167 nan 8.270 nan 0.000 0.436 304 L N 0.403 121.621 121.223 -0.009 0.000 2.042 304 L HA -0.203 4.137 4.340 0.000 0.000 0.210 304 L C 1.916 178.781 176.870 -0.007 0.000 1.076 304 L CA 1.424 56.259 54.840 -0.009 0.000 0.749 304 L CB -0.130 41.919 42.059 -0.018 0.000 0.893 304 L HN 0.276 nan 8.230 nan 0.000 0.432 305 L N -1.031 120.187 121.223 -0.009 0.000 2.027 305 L HA -0.231 4.109 4.340 0.000 0.000 0.206 305 L C 2.621 179.488 176.870 -0.005 0.000 1.074 305 L CA 1.318 56.153 54.840 -0.008 0.000 0.745 305 L CB -0.579 41.475 42.059 -0.009 0.000 0.898 305 L HN 0.298 nan 8.230 nan 0.000 0.433 306 Q N -0.030 119.767 119.800 -0.004 0.000 2.096 306 Q HA -0.217 4.123 4.340 0.000 0.000 0.204 306 Q C 2.347 178.347 176.000 0.001 0.000 0.982 306 Q CA 1.457 57.258 55.803 -0.002 0.000 0.850 306 Q CB -0.250 28.486 28.738 -0.003 0.000 0.901 306 Q HN 0.481 nan 8.270 nan 0.000 0.422 307 L N -0.101 121.123 121.223 0.002 0.000 2.201 307 L HA -0.169 4.171 4.340 0.000 0.000 0.212 307 L C 2.335 179.209 176.870 0.006 0.000 1.105 307 L CA 0.658 55.502 54.840 0.007 0.000 0.775 307 L CB -0.155 41.912 42.059 0.013 0.000 0.913 307 L HN 0.148 nan 8.230 nan 0.000 0.440 308 S N -0.861 114.840 115.700 0.002 0.000 2.371 308 S HA -0.191 4.279 4.470 0.000 0.000 0.224 308 S C 1.868 176.469 174.600 0.001 0.000 1.029 308 S CA 0.861 59.061 58.200 0.001 0.000 0.978 308 S CB -0.019 63.179 63.200 -0.003 0.000 0.833 308 S HN 0.367 nan 8.310 nan 0.000 0.466 309 Q N 0.281 120.081 119.800 -0.000 0.000 2.364 309 Q HA 0.081 4.421 4.340 0.000 0.000 0.209 309 Q C 1.261 177.262 176.000 0.002 0.000 0.977 309 Q CA 0.803 56.606 55.803 0.000 0.000 0.885 309 Q CB -0.285 28.452 28.738 -0.001 0.000 0.941 309 Q HN 0.616 nan 8.270 nan 0.000 0.464 310 G N 0.441 109.243 108.800 0.003 0.000 2.198 310 G HA2 -0.388 3.572 3.960 0.000 0.000 0.257 310 G HA3 -0.388 3.572 3.960 0.000 0.000 0.257 310 G C 0.429 175.331 174.900 0.003 0.000 1.042 310 G CA 0.520 45.622 45.100 0.004 0.000 0.791 310 G HN 0.456 nan 8.290 nan 0.000 0.502 311 Q N -0.131 119.671 119.800 0.002 0.000 2.364 311 Q HA 0.288 4.628 4.340 0.000 0.000 0.209 311 Q C 1.774 177.775 176.000 0.002 0.000 0.977 311 Q CA 1.450 57.254 55.803 0.001 0.000 0.885 311 Q CB -0.306 28.432 28.738 -0.000 0.000 0.941 311 Q HN 2.084 nan 8.270 nan 0.000 0.464 312 A N -0.539 122.283 122.820 0.004 0.000 2.632 312 A HA -0.118 4.202 4.320 0.000 0.000 0.294 312 A C -0.227 177.359 177.584 0.003 0.000 1.447 312 A CA 0.542 52.582 52.037 0.004 0.000 0.728 312 A CB -1.965 17.037 19.000 0.004 0.000 1.102 312 A HN 0.191 nan 8.150 nan 0.000 0.422 313 V N 1.601 121.518 119.914 0.003 0.000 2.154 313 V HA 0.257 4.377 4.120 0.000 0.000 0.265 313 V C 0.636 176.734 176.094 0.006 0.000 1.293 313 V CA 0.279 62.581 62.300 0.002 0.000 1.205 313 V CB 0.454 32.277 31.823 -0.001 0.000 1.306 313 V HN 0.603 nan 8.190 nan 0.000 0.479 314 K N 2.058 122.463 120.400 0.008 0.000 2.144 314 K HA 0.681 5.001 4.320 0.000 0.000 0.270 314 K C 0.843 177.449 176.600 0.009 0.000 1.005 314 K CA 0.788 57.082 56.287 0.012 0.000 0.932 314 K CB 1.343 33.850 32.500 0.011 0.000 1.021 314 K HN 0.720 nan 8.250 nan 0.000 0.462 315 G N 2.097 110.905 108.800 0.013 0.000 2.460 315 G HA2 -0.217 3.743 3.960 0.000 0.000 0.207 315 G HA3 -0.217 3.743 3.960 0.000 0.000 0.207 315 G C -1.293 173.615 174.900 0.013 0.000 1.170 315 G CA -0.566 44.539 45.100 0.008 0.000 1.151 315 G HN 0.665 nan 8.290 nan 0.000 0.575 316 N N 0.921 119.625 118.700 0.007 0.000 2.314 316 N HA 0.541 5.281 4.740 0.000 0.000 0.304 316 N C -1.131 174.379 175.510 0.000 0.000 1.073 316 N CA -0.234 52.822 53.050 0.009 0.000 0.822 316 N CB 1.938 40.431 38.487 0.010 0.000 1.280 316 N HN 0.674 nan 8.380 nan 0.000 0.489 317 Q N 3.142 122.938 119.800 -0.007 0.000 2.304 317 Q HA 0.380 4.720 4.340 0.000 0.000 0.270 317 Q C -1.399 174.577 176.000 -0.042 0.000 1.035 317 Q CA -0.726 55.062 55.803 -0.025 0.000 0.781 317 Q CB 1.612 30.329 28.738 -0.034 0.000 1.261 317 Q HN 0.535 nan 8.270 nan 0.000 0.444 318 L N 3.545 124.744 121.223 -0.039 0.000 2.282 318 L HA 0.381 4.721 4.340 0.000 0.000 0.288 318 L C -0.734 176.096 176.870 -0.067 0.000 1.033 318 L CA -0.442 54.371 54.840 -0.045 0.000 0.807 318 L CB 1.060 43.106 42.059 -0.022 0.000 1.209 318 L HN 0.460 nan 8.230 nan 0.000 0.423 319 L N 5.956 127.104 121.223 -0.126 0.000 2.357 319 L HA 0.556 4.896 4.340 0.000 0.000 0.273 319 L C -1.935 174.967 176.870 0.053 0.000 1.080 319 L CA -1.743 53.028 54.840 -0.116 0.000 0.803 319 L CB 0.440 42.272 42.059 -0.379 0.000 1.174 319 L HN 0.387 nan 8.230 nan 0.000 0.443 320 P HA 0.329 nan 4.420 nan 0.000 0.274 320 P C -0.850 176.518 177.300 0.113 0.000 1.237 320 P CA -0.204 62.938 63.100 0.069 0.000 0.793 320 P CB 1.466 33.181 31.700 0.026 0.000 0.977 321 V N -1.858 118.071 119.914 0.025 0.000 3.119 321 V HA 0.953 5.073 4.120 0.000 0.000 0.311 321 V C -0.667 175.366 176.094 -0.101 0.000 1.259 321 V CA -0.963 61.289 62.300 -0.079 0.000 1.067 321 V CB 1.419 33.144 31.823 -0.163 0.000 1.123 321 V HN 0.840 nan 8.190 nan 0.000 0.463 322 S N 0.178 115.784 115.700 -0.156 0.000 2.552 322 S HA 0.632 5.102 4.470 0.000 0.000 0.272 322 S C -1.382 173.119 174.600 -0.165 0.000 1.150 322 S CA -0.573 57.548 58.200 -0.132 0.000 0.849 322 S CB 1.313 64.449 63.200 -0.106 0.000 1.113 322 S HN 1.724 nan 8.310 nan 0.000 0.458 323 L N 2.415 123.549 121.223 -0.148 0.000 2.260 323 L HA 0.650 4.990 4.340 0.000 0.000 0.289 323 L C -0.966 175.802 176.870 -0.170 0.000 1.057 323 L CA -0.280 54.452 54.840 -0.180 0.000 0.811 323 L CB 0.928 42.860 42.059 -0.212 0.000 1.184 323 L HN 0.641 nan 8.230 nan 0.000 0.429 324 V N 5.937 125.751 119.914 -0.168 0.000 2.353 324 V HA 0.270 4.390 4.120 0.000 0.000 0.264 324 V C 0.301 176.312 176.094 -0.139 0.000 1.049 324 V CA -0.721 61.497 62.300 -0.135 0.000 0.896 324 V CB 0.214 31.964 31.823 -0.122 0.000 1.025 324 V HN 0.673 nan 8.190 nan 0.000 0.475 325 K N 4.859 125.182 120.400 -0.129 0.000 2.322 325 K HA 0.624 4.944 4.320 0.000 0.000 0.283 325 K C -0.112 176.464 176.600 -0.040 0.000 1.042 325 K CA -0.398 55.827 56.287 -0.104 0.000 0.958 325 K CB 1.196 33.655 32.500 -0.068 0.000 0.984 325 K HN 0.491 nan 8.250 nan 0.000 0.473 326 R N 0.638 121.135 120.500 -0.005 0.000 2.906 326 R HA 0.217 4.557 4.340 0.000 0.000 0.258 326 R C -0.386 175.936 176.300 0.036 0.000 1.156 326 R CA -0.730 55.373 56.100 0.005 0.000 0.996 326 R CB 0.763 31.054 30.300 -0.014 0.000 1.259 326 R HN 0.271 nan 8.270 nan 0.000 0.462 327 K N 0.421 120.839 120.400 0.031 0.000 2.589 327 K HA 0.085 4.405 4.320 0.000 0.000 0.204 327 K C 0.155 176.786 176.600 0.051 0.000 1.029 327 K CA 0.423 56.735 56.287 0.041 0.000 1.177 327 K CB 0.069 32.588 32.500 0.033 0.000 0.902 327 K HN 0.712 nan 8.250 nan 0.000 0.501 328 T N -2.360 112.229 114.554 0.058 0.000 3.129 328 T HA 0.068 4.418 4.350 0.000 0.000 0.267 328 T C 0.744 175.483 174.700 0.064 0.000 1.018 328 T CA -0.426 61.711 62.100 0.060 0.000 0.903 328 T CB -0.005 68.902 68.868 0.064 0.000 1.067 328 T HN 0.195 nan 8.240 nan 0.000 0.549 329 T N 0.000 114.607 114.554 0.088 0.000 3.816 329 T HA 0.000 4.350 4.350 0.000 0.000 0.228 329 T CA 0.000 62.159 62.100 0.099 0.000 1.349 329 T CB 0.000 68.981 68.868 0.189 0.000 0.612 329 T HN 0.000 nan 8.240 nan 0.000 0.658