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 2j28_1_9 DATA FIRST_RESID 2 DATA SEQUENCE FDNLTDRLSR TLRNISGRGR LTEDNVKDTL REVRMALLEA DVALPVVREF DATA SEQUENCE INRVKEKAVG HEVNKSLTPG QEFVKIVRNE LVAAMGEENQ TLNLAAQPPA DATA SEQUENCE VVLMAGLQGA GKTTSVGKLG KFLREKHKKK VLVVSADVYR PAAIKQLETL DATA SEQUENCE AEQVGVDFFP SDVGQKPVDI VNAALKEAKL KFYDVLLVDT AGRLHVDEAM DATA SEQUENCE MDEIKQVHAS INPVETLFVV DAMTGQDAAN TAKAFNEALP LTGVVLTKVD DATA SEQUENCE GDARGGAALS IRHITGKPIK FLGVGEKTEA LEPFHPDRIA SRILGMGDVL DATA SEQUENCE SLIEDIESKV DRAQAEKLAS KLKKGDGFDL NDFLEQLRQM KNMGGMASLM DATA SEQUENCE GKLPGMGQIP DNVKSQMDDK VLVRMEAIIN SMTMKERAKP EIIKGSRKRR DATA SEQUENCE IAAGCGMQVQ DVNRLLKQFD DMQRMMKKMK 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 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.788 175.800 -0.021 0.000 0.967 2 F CA 0.000 57.985 58.000 -0.025 0.000 1.383 2 F CB 0.000 38.979 39.000 -0.035 0.000 1.145 3 D N 1.511 121.955 120.400 0.074 0.000 2.968 3 D HA -0.294 4.346 4.640 0.000 0.000 0.215 3 D C 0.450 176.633 176.300 -0.195 0.000 1.086 3 D CA 2.453 56.433 54.000 -0.033 0.000 0.891 3 D CB -1.071 39.749 40.800 0.034 0.000 1.019 3 D HN 0.331 nan 8.370 nan 0.000 0.494 4 N N 0.137 118.760 118.700 -0.129 0.000 2.892 4 N HA 0.209 4.949 4.740 0.000 0.000 0.300 4 N C 0.594 175.986 175.510 -0.197 0.000 1.211 4 N CA 0.175 53.148 53.050 -0.130 0.000 1.158 4 N CB 0.405 38.851 38.487 -0.068 0.000 1.455 4 N HN 0.175 nan 8.380 nan 0.000 0.524 5 L N -0.317 120.719 121.223 -0.312 0.000 2.126 5 L HA 0.014 4.355 4.340 0.000 0.000 0.236 5 L C 1.576 178.233 176.870 -0.356 0.000 1.151 5 L CA 0.554 55.180 54.840 -0.358 0.000 1.286 5 L CB -0.529 41.193 42.059 -0.561 0.000 2.572 5 L HN 0.318 nan 8.230 nan 0.000 0.535 6 T N -2.632 111.653 114.554 -0.447 0.000 3.118 6 T HA -0.062 4.288 4.350 0.000 0.000 0.269 6 T C 0.734 175.344 174.700 -0.150 0.000 1.166 6 T CA 1.647 63.581 62.100 -0.277 0.000 1.073 6 T CB -0.726 68.025 68.868 -0.196 0.000 0.884 6 T HN 0.481 nan 8.240 nan 0.000 0.550 7 D N 0.439 120.751 120.400 -0.146 0.000 2.394 7 D HA 0.126 4.766 4.640 0.000 0.000 0.226 7 D C 2.230 178.487 176.300 -0.071 0.000 0.990 7 D CA -0.135 53.812 54.000 -0.087 0.000 0.902 7 D CB -0.135 40.618 40.800 -0.079 0.000 1.038 7 D HN 0.077 nan 8.370 nan 0.000 0.499 8 R N 0.660 121.107 120.500 -0.089 0.000 2.185 8 R HA -0.125 4.215 4.340 0.000 0.000 0.247 8 R C 1.954 178.231 176.300 -0.038 0.000 1.159 8 R CA 0.326 56.394 56.100 -0.053 0.000 0.988 8 R CB -0.885 29.379 30.300 -0.061 0.000 0.871 8 R HN 0.273 nan 8.270 nan 0.000 0.458 9 L N 1.095 122.281 121.223 -0.062 0.000 1.941 9 L HA -0.254 4.086 4.340 0.000 0.000 0.224 9 L C 2.292 179.149 176.870 -0.020 0.000 1.081 9 L CA 2.746 57.558 54.840 -0.048 0.000 0.784 9 L CB -0.990 41.036 42.059 -0.055 0.000 0.894 9 L HN 0.287 nan 8.230 nan 0.000 0.436 10 S N -1.316 114.371 115.700 -0.021 0.000 2.461 10 S HA -0.090 4.380 4.470 0.000 0.000 0.228 10 S C 1.995 176.594 174.600 -0.002 0.000 1.005 10 S CA 0.480 58.676 58.200 -0.008 0.000 0.942 10 S CB -0.667 62.527 63.200 -0.010 0.000 0.776 10 S HN 0.501 nan 8.310 nan 0.000 0.514 11 R N 0.791 121.285 120.500 -0.009 0.000 2.249 11 R HA -0.029 4.311 4.340 0.000 0.000 0.230 11 R C 1.693 178.001 176.300 0.013 0.000 1.121 11 R CA 1.630 57.728 56.100 -0.003 0.000 0.997 11 R CB -0.616 29.677 30.300 -0.012 0.000 0.867 11 R HN 0.485 nan 8.270 nan 0.000 0.465 12 T N 0.657 115.224 114.554 0.022 0.000 3.031 12 T HA 0.128 4.478 4.350 0.000 0.000 0.254 12 T C 0.909 175.635 174.700 0.043 0.000 1.060 12 T CA 0.254 62.383 62.100 0.048 0.000 1.135 12 T CB 0.210 69.122 68.868 0.074 0.000 0.896 12 T HN 0.100 nan 8.240 nan 0.000 0.472 13 L N 2.876 124.116 121.223 0.029 0.000 2.679 13 L HA 0.257 4.597 4.340 0.000 0.000 0.241 13 L C 0.553 177.435 176.870 0.020 0.000 1.441 13 L CA 0.278 55.133 54.840 0.025 0.000 1.181 13 L CB -0.787 41.281 42.059 0.016 0.000 1.451 13 L HN 0.048 nan 8.230 nan 0.000 0.446 14 R N 0.814 121.327 120.500 0.023 0.000 2.521 14 R HA 0.206 4.546 4.340 0.000 0.000 0.295 14 R C 0.518 176.828 176.300 0.016 0.000 1.183 14 R CA -0.498 55.612 56.100 0.016 0.000 0.957 14 R CB 0.781 31.089 30.300 0.014 0.000 1.171 14 R HN 0.186 nan 8.270 nan 0.000 0.494 15 N N 3.518 122.226 118.700 0.013 0.000 2.223 15 N HA -0.154 4.586 4.740 0.000 0.000 0.185 15 N C 1.430 176.945 175.510 0.008 0.000 1.016 15 N CA 1.164 54.221 53.050 0.011 0.000 0.863 15 N CB -0.063 38.430 38.487 0.009 0.000 0.983 15 N HN 0.595 nan 8.380 nan 0.000 0.429 16 I N 0.552 121.126 120.570 0.007 0.000 2.064 16 I HA -0.335 3.835 4.170 0.000 0.000 0.234 16 I C 0.500 176.619 176.117 0.004 0.000 1.019 16 I CA 1.071 62.374 61.300 0.004 0.000 1.301 16 I CB -0.418 37.584 38.000 0.004 0.000 1.017 16 I HN 0.050 nan 8.210 nan 0.000 0.392 17 S N -1.768 113.935 115.700 0.006 0.000 3.646 17 S HA -0.021 4.449 4.470 0.000 0.000 0.756 17 S C 0.052 174.654 174.600 0.003 0.000 1.075 17 S CA -0.272 57.931 58.200 0.005 0.000 1.133 17 S CB -1.035 62.166 63.200 0.001 0.000 0.627 17 S HN 0.792 nan 8.310 nan 0.000 0.435 18 G N 0.432 109.234 108.800 0.003 0.000 2.529 18 G HA2 0.298 4.258 3.960 0.000 0.000 0.277 18 G HA3 0.298 4.258 3.960 0.000 0.000 0.277 18 G C 0.745 175.644 174.900 -0.001 0.000 1.383 18 G CA 0.094 45.195 45.100 0.002 0.000 1.050 18 G HN 0.769 nan 8.290 nan 0.000 0.526 19 R N -0.225 120.274 120.500 -0.001 0.000 2.062 19 R HA 0.015 4.355 4.340 0.000 0.000 0.229 19 R C 1.898 178.196 176.300 -0.004 0.000 1.128 19 R CA 0.558 56.657 56.100 -0.002 0.000 0.960 19 R CB -0.742 29.557 30.300 -0.002 0.000 0.855 19 R HN 0.516 nan 8.270 nan 0.000 0.432 20 G N 0.881 109.678 108.800 -0.005 0.000 2.138 20 G HA2 -0.171 3.789 3.960 0.000 0.000 0.244 20 G HA3 -0.171 3.789 3.960 0.000 0.000 0.244 20 G C 0.269 175.164 174.900 -0.009 0.000 1.166 20 G CA -0.039 45.056 45.100 -0.007 0.000 0.902 20 G HN 0.355 nan 8.290 nan 0.000 0.460 21 R N 1.821 122.316 120.500 -0.009 0.000 2.189 21 R HA 0.038 4.378 4.340 0.000 0.000 0.218 21 R C 2.375 178.667 176.300 -0.013 0.000 1.074 21 R CA 0.409 56.503 56.100 -0.010 0.000 0.991 21 R CB -0.088 30.207 30.300 -0.009 0.000 0.883 21 R HN 0.572 nan 8.270 nan 0.000 0.457 22 L N 0.377 121.591 121.223 -0.015 0.000 2.093 22 L HA -0.143 4.197 4.340 0.000 0.000 0.208 22 L C 1.484 178.340 176.870 -0.023 0.000 1.085 22 L CA 1.567 56.395 54.840 -0.020 0.000 0.755 22 L CB -0.788 41.258 42.059 -0.022 0.000 0.904 22 L HN 0.411 nan 8.230 nan 0.000 0.435 23 T N -4.614 109.929 114.554 -0.019 0.000 8.547 23 T HA -0.430 3.920 4.350 0.000 0.000 0.354 23 T C 1.087 175.768 174.700 -0.031 0.000 1.814 23 T CA 1.666 63.755 62.100 -0.018 0.000 2.663 23 T CB -1.681 67.179 68.868 -0.015 0.000 2.776 23 T HN 0.608 nan 8.240 nan 0.000 1.256 24 E N 1.293 121.470 120.200 -0.038 0.000 2.153 24 E HA -0.178 4.172 4.350 0.000 0.000 0.194 24 E C 1.387 177.953 176.600 -0.057 0.000 0.988 24 E CA 1.474 57.841 56.400 -0.055 0.000 0.811 24 E CB -0.205 29.465 29.700 -0.049 0.000 0.746 24 E HN 0.711 nan 8.360 nan 0.000 0.466 25 D N 0.055 120.430 120.400 -0.040 0.000 2.317 25 D HA -0.113 4.527 4.640 0.000 0.000 0.211 25 D C 1.512 177.799 176.300 -0.020 0.000 0.966 25 D CA 0.276 54.258 54.000 -0.030 0.000 0.876 25 D CB -0.421 40.370 40.800 -0.014 0.000 0.927 25 D HN 0.169 nan 8.370 nan 0.000 0.519 26 N N 0.895 119.584 118.700 -0.019 0.000 2.112 26 N HA -0.207 4.533 4.740 0.000 0.000 0.200 26 N C 1.514 177.038 175.510 0.025 0.000 1.011 26 N CA 1.500 54.553 53.050 0.006 0.000 0.891 26 N CB -0.359 38.130 38.487 0.004 0.000 1.060 26 N HN -0.003 nan 8.380 nan 0.000 0.478 27 V N 0.864 120.752 119.914 -0.043 0.000 2.246 27 V HA -0.288 3.832 4.120 0.000 0.000 0.237 27 V C 2.362 178.487 176.094 0.051 0.000 1.025 27 V CA 2.285 64.544 62.300 -0.068 0.000 0.993 27 V CB -1.024 30.602 31.823 -0.328 0.000 0.642 27 V HN 0.475 nan 8.190 nan 0.000 0.466 28 K N -0.248 120.154 120.400 0.003 0.000 2.090 28 K HA -0.356 3.964 4.320 0.000 0.000 0.218 28 K C 1.763 178.402 176.600 0.064 0.000 1.055 28 K CA 2.661 58.972 56.287 0.040 0.000 0.941 28 K CB -0.548 31.958 32.500 0.011 0.000 0.722 28 K HN 0.595 nan 8.250 nan 0.000 0.458 29 D N -0.218 120.211 120.400 0.047 0.000 2.212 29 D HA -0.184 4.456 4.640 0.000 0.000 0.197 29 D C 1.876 178.221 176.300 0.074 0.000 1.004 29 D CA 2.262 56.292 54.000 0.049 0.000 0.864 29 D CB -1.053 39.769 40.800 0.036 0.000 1.027 29 D HN 0.319 nan 8.370 nan 0.000 0.455 30 T N 1.515 116.124 114.554 0.092 0.000 2.656 30 T HA -0.284 4.066 4.350 0.000 0.000 0.262 30 T C 1.853 176.633 174.700 0.132 0.000 1.070 30 T CA 1.856 64.025 62.100 0.115 0.000 1.160 30 T CB -0.771 68.212 68.868 0.191 0.000 0.855 30 T HN 0.086 nan 8.240 nan 0.000 0.456 31 L N 1.300 122.631 121.223 0.180 0.000 1.934 31 L HA -0.193 4.147 4.340 0.000 0.000 0.227 31 L C 2.557 179.507 176.870 0.134 0.000 1.084 31 L CA 2.521 57.474 54.840 0.189 0.000 0.790 31 L CB -0.783 41.382 42.059 0.177 0.000 0.896 31 L HN 0.180 nan 8.230 nan 0.000 0.437 32 R N -0.675 119.886 120.500 0.102 0.000 2.133 32 R HA -0.261 4.079 4.340 0.000 0.000 0.245 32 R C 2.140 178.479 176.300 0.065 0.000 1.137 32 R CA 2.324 58.469 56.100 0.076 0.000 0.947 32 R CB -0.449 29.885 30.300 0.056 0.000 0.865 32 R HN 0.649 nan 8.270 nan 0.000 0.437 33 E N -0.493 119.741 120.200 0.056 0.000 2.019 33 E HA -0.254 4.096 4.350 0.000 0.000 0.208 33 E C 2.029 178.649 176.600 0.033 0.000 1.030 33 E CA 2.179 58.600 56.400 0.036 0.000 0.856 33 E CB -0.291 29.426 29.700 0.028 0.000 0.781 33 E HN 0.160 nan 8.360 nan 0.000 0.471 34 V N 0.997 120.935 119.914 0.039 0.000 2.231 34 V HA -0.362 3.758 4.120 0.000 0.000 0.250 34 V C 2.480 178.619 176.094 0.074 0.000 1.058 34 V CA 2.399 64.721 62.300 0.037 0.000 1.022 34 V CB -0.656 31.204 31.823 0.062 0.000 0.640 34 V HN 0.316 nan 8.190 nan 0.000 0.445 35 R N -0.711 119.845 120.500 0.094 0.000 2.178 35 R HA -0.299 4.041 4.340 0.000 0.000 0.257 35 R C 2.286 178.625 176.300 0.066 0.000 1.163 35 R CA 2.669 58.823 56.100 0.091 0.000 0.981 35 R CB -0.325 30.037 30.300 0.103 0.000 0.878 35 R HN 0.595 nan 8.270 nan 0.000 0.454 36 M N -0.323 119.310 119.600 0.055 0.000 2.101 36 M HA -0.100 4.380 4.480 0.000 0.000 0.259 36 M C 2.174 178.503 176.300 0.047 0.000 1.083 36 M CA 2.069 57.394 55.300 0.042 0.000 1.114 36 M CB -0.318 32.300 32.600 0.031 0.000 1.281 36 M HN 0.267 nan 8.290 nan 0.000 0.422 37 A N 0.758 123.606 122.820 0.046 0.000 2.144 37 A HA -0.235 4.085 4.320 0.000 0.000 0.225 37 A C 1.785 179.438 177.584 0.116 0.000 1.181 37 A CA 2.175 54.249 52.037 0.063 0.000 0.680 37 A CB -1.368 17.651 19.000 0.032 0.000 0.819 37 A HN 0.677 nan 8.150 nan 0.000 0.485 38 L N -2.270 119.016 121.223 0.105 0.000 1.984 38 L HA 0.022 4.362 4.340 0.000 0.000 0.207 38 L C 2.337 179.224 176.870 0.028 0.000 1.111 38 L CA 0.828 55.712 54.840 0.073 0.000 0.770 38 L CB -1.266 40.811 42.059 0.031 0.000 0.900 38 L HN 0.315 nan 8.230 nan 0.000 0.441 39 L N 0.592 121.826 121.223 0.018 0.000 2.021 39 L HA -0.280 4.060 4.340 0.000 0.000 0.215 39 L C 2.609 179.487 176.870 0.013 0.000 1.074 39 L CA 2.034 56.880 54.840 0.009 0.000 0.760 39 L CB -0.764 41.303 42.059 0.014 0.000 0.889 39 L HN 0.458 nan 8.230 nan 0.000 0.433 40 E N -0.417 119.796 120.200 0.022 0.000 2.147 40 E HA -0.209 4.141 4.350 0.000 0.000 0.199 40 E C 0.958 177.571 176.600 0.021 0.000 1.005 40 E CA 1.012 57.425 56.400 0.021 0.000 0.810 40 E CB -0.204 29.511 29.700 0.026 0.000 0.736 40 E HN 0.593 nan 8.360 nan 0.000 0.460 41 A N 1.382 124.219 122.820 0.028 0.000 3.157 41 A HA 0.108 4.428 4.320 0.000 0.000 0.276 41 A C 0.151 177.735 177.584 -0.000 0.000 1.524 41 A CA 0.246 52.298 52.037 0.024 0.000 1.236 41 A CB -0.115 18.917 19.000 0.054 0.000 1.173 41 A HN 0.481 nan 8.150 nan 0.000 0.595 42 D N -0.202 120.196 120.400 -0.003 0.000 4.344 42 D HA -0.278 4.362 4.640 0.000 0.000 0.144 42 D C 0.246 176.536 176.300 -0.017 0.000 0.730 42 D CA 2.296 56.288 54.000 -0.013 0.000 1.156 42 D CB -1.374 39.412 40.800 -0.023 0.000 0.570 42 D HN 1.320 nan 8.370 nan 0.000 0.533 43 V N -0.738 119.155 119.914 -0.034 0.000 3.727 43 V HA 0.038 4.158 4.120 0.000 0.000 0.527 43 V C 0.944 177.022 176.094 -0.026 0.000 0.682 43 V CA 1.376 63.651 62.300 -0.043 0.000 2.082 43 V CB -1.657 30.138 31.823 -0.047 0.000 2.487 43 V HN 1.019 nan 8.190 nan 0.000 0.516 44 A N 4.977 127.782 122.820 -0.025 0.000 2.280 44 A HA 0.816 5.136 4.320 0.000 0.000 0.268 44 A C 0.796 178.377 177.584 -0.005 0.000 1.111 44 A CA 0.255 52.286 52.037 -0.010 0.000 0.814 44 A CB 0.565 19.561 19.000 -0.006 0.000 1.093 44 A HN 0.998 nan 8.150 nan 0.000 0.498 45 L N -1.092 120.135 121.223 0.007 0.000 2.663 45 L HA 0.121 4.461 4.340 0.000 0.000 0.218 45 L C -1.138 175.748 176.870 0.027 0.000 1.043 45 L CA -0.143 54.708 54.840 0.017 0.000 0.876 45 L CB -0.957 41.114 42.059 0.020 0.000 1.263 45 L HN 0.404 nan 8.230 nan 0.000 0.486 46 P HA -0.276 nan 4.420 nan 0.000 0.224 46 P C 1.777 179.100 177.300 0.037 0.000 1.153 46 P CA 1.911 65.027 63.100 0.026 0.000 0.947 46 P CB -0.041 31.671 31.700 0.020 0.000 0.790 47 V N -0.631 119.306 119.914 0.039 0.000 2.235 47 V HA -0.328 3.792 4.120 0.000 0.000 0.244 47 V C 2.399 178.541 176.094 0.080 0.000 1.036 47 V CA 2.673 65.006 62.300 0.056 0.000 1.001 47 V CB -1.580 30.271 31.823 0.046 0.000 0.643 47 V HN -0.053 nan 8.190 nan 0.000 0.463 48 V N -0.172 119.788 119.914 0.076 0.000 2.408 48 V HA -0.533 3.587 4.120 0.000 0.000 0.234 48 V C 2.392 178.579 176.094 0.154 0.000 1.047 48 V CA 3.274 65.642 62.300 0.113 0.000 1.096 48 V CB -1.159 30.708 31.823 0.074 0.000 0.917 48 V HN 0.632 nan 8.190 nan 0.000 0.479 49 R N -0.197 120.363 120.500 0.100 0.000 2.191 49 R HA -0.348 3.992 4.340 0.000 0.000 0.248 49 R C 2.374 178.729 176.300 0.092 0.000 1.127 49 R CA 2.776 58.926 56.100 0.083 0.000 0.943 49 R CB -0.506 29.828 30.300 0.056 0.000 0.891 49 R HN 0.811 nan 8.270 nan 0.000 0.439 50 E N -0.766 119.491 120.200 0.096 0.000 2.035 50 E HA -0.274 4.076 4.350 0.000 0.000 0.204 50 E C 1.761 178.430 176.600 0.116 0.000 1.025 50 E CA 1.896 58.351 56.400 0.092 0.000 0.835 50 E CB -0.377 29.382 29.700 0.098 0.000 0.764 50 E HN 0.367 nan 8.360 nan 0.000 0.457 51 F N 1.496 121.461 119.950 0.024 0.000 1.993 51 F HA -0.308 4.219 4.527 0.000 0.000 0.297 51 F C 2.254 178.075 175.800 0.035 0.000 1.177 51 F CA 1.981 59.996 58.000 0.024 0.000 1.182 51 F CB -0.609 38.401 39.000 0.017 0.000 0.958 51 F HN 0.104 nan 8.300 nan 0.000 0.496 52 I N 0.870 121.588 120.570 0.246 0.000 2.210 52 I HA -0.456 3.714 4.170 0.000 0.000 0.249 52 I C 2.146 178.250 176.117 -0.022 0.000 1.047 52 I CA 2.108 63.476 61.300 0.114 0.000 1.323 52 I CB -1.971 36.125 38.000 0.161 0.000 1.017 52 I HN 0.419 nan 8.210 nan 0.000 0.427 53 N N 1.294 119.993 118.700 -0.002 0.000 2.030 53 N HA -0.214 4.526 4.740 0.000 0.000 0.194 53 N C 1.991 177.460 175.510 -0.069 0.000 1.074 53 N CA 1.907 54.947 53.050 -0.017 0.000 0.860 53 N CB -0.478 38.014 38.487 0.009 0.000 1.055 53 N HN 0.160 nan 8.380 nan 0.000 0.429 54 R N -0.127 120.322 120.500 -0.084 0.000 2.227 54 R HA -0.244 4.096 4.340 0.000 0.000 0.259 54 R C 1.977 178.187 176.300 -0.151 0.000 1.139 54 R CA 2.230 58.265 56.100 -0.108 0.000 0.969 54 R CB -0.806 29.419 30.300 -0.126 0.000 0.903 54 R HN 0.205 nan 8.270 nan 0.000 0.452 55 V N 1.251 120.997 119.914 -0.281 0.000 2.227 55 V HA -0.410 3.710 4.120 0.000 0.000 0.249 55 V C 2.440 178.501 176.094 -0.054 0.000 1.046 55 V CA 2.349 64.501 62.300 -0.247 0.000 1.015 55 V CB -0.615 31.026 31.823 -0.303 0.000 0.648 55 V HN 0.414 nan 8.190 nan 0.000 0.460 56 K N -0.516 119.867 120.400 -0.029 0.000 2.013 56 K HA -0.301 4.019 4.320 0.000 0.000 0.225 56 K C 1.960 178.583 176.600 0.037 0.000 1.056 56 K CA 2.238 58.533 56.287 0.012 0.000 0.971 56 K CB -0.801 31.699 32.500 0.001 0.000 0.731 56 K HN 0.536 nan 8.250 nan 0.000 0.450 57 E N 0.941 121.149 120.200 0.014 0.000 2.241 57 E HA -0.263 4.087 4.350 0.000 0.000 0.244 57 E C 1.848 178.500 176.600 0.086 0.000 1.070 57 E CA 2.118 58.534 56.400 0.027 0.000 0.998 57 E CB -0.194 29.507 29.700 0.002 0.000 0.879 57 E HN 0.176 nan 8.360 nan 0.000 0.501 58 K N -0.322 120.141 120.400 0.105 0.000 1.998 58 K HA -0.317 4.003 4.320 0.000 0.000 0.228 58 K C 2.029 179.070 176.600 0.735 0.000 1.053 58 K CA 1.538 57.966 56.287 0.235 0.000 0.988 58 K CB -1.162 31.267 32.500 -0.120 0.000 0.735 58 K HN 0.291 nan 8.250 nan 0.000 0.448 59 A N 1.216 124.574 122.820 0.896 0.000 1.879 59 A HA -0.272 4.048 4.320 0.000 0.000 0.234 59 A C 1.965 179.297 177.584 -0.419 0.000 1.742 59 A CA 3.480 55.367 52.037 -0.250 0.000 0.775 59 A CB -1.600 17.359 19.000 -0.068 0.000 0.849 59 A HN 0.376 nan 8.150 nan 0.000 0.487 60 V N -2.843 117.000 119.914 -0.118 0.000 3.264 60 V HA 0.524 4.644 4.120 0.000 0.000 0.343 60 V C 0.835 176.910 176.094 -0.032 0.000 1.235 60 V CA 0.884 63.133 62.300 -0.085 0.000 1.439 60 V CB -1.162 30.636 31.823 -0.041 0.000 1.119 60 V HN 1.319 nan 8.190 nan 0.000 0.423 61 G N 0.358 109.146 108.800 -0.020 0.000 4.657 61 G HA2 0.335 4.295 3.960 0.000 0.000 0.213 61 G HA3 0.335 4.295 3.960 0.000 0.000 0.213 61 G C -0.099 174.891 174.900 0.149 0.000 0.912 61 G CA 0.252 45.396 45.100 0.073 0.000 0.815 61 G HN 0.986 nan 8.290 nan 0.000 0.384 62 H N -1.701 117.364 119.070 -0.008 0.000 2.863 62 H HA 0.737 5.294 4.556 0.000 0.000 0.274 62 H C -1.883 173.443 175.328 -0.004 0.000 1.457 62 H CA -0.418 55.628 56.048 -0.003 0.000 1.151 62 H CB 1.304 31.067 29.762 0.001 0.000 1.844 62 H HN 0.156 nan 8.280 nan 0.000 0.562 63 E N 0.556 120.838 120.200 0.136 0.000 2.389 63 E HA 0.333 4.683 4.350 0.000 0.000 0.281 63 E C -1.552 175.118 176.600 0.117 0.000 1.072 63 E CA -0.701 55.734 56.400 0.058 0.000 0.845 63 E CB 3.202 32.899 29.700 -0.004 0.000 1.239 63 E HN 0.423 nan 8.360 nan 0.000 0.434 64 V N 3.661 123.633 119.914 0.096 0.000 2.529 64 V HA 0.044 4.164 4.120 0.000 0.000 0.292 64 V C 0.293 176.419 176.094 0.052 0.000 1.028 64 V CA -0.271 62.078 62.300 0.081 0.000 1.074 64 V CB 0.347 32.213 31.823 0.071 0.000 0.958 64 V HN 0.579 nan 8.190 nan 0.000 0.481 65 N N 4.900 123.628 118.700 0.046 0.000 2.225 65 N HA -0.058 4.683 4.740 0.000 0.000 0.257 65 N C 0.519 176.045 175.510 0.026 0.000 1.252 65 N CA 0.305 53.374 53.050 0.032 0.000 0.833 65 N CB 0.313 38.816 38.487 0.026 0.000 1.068 65 N HN 0.823 nan 8.380 nan 0.000 0.468 66 K N 0.691 121.103 120.400 0.020 0.000 2.186 66 K HA -0.074 4.246 4.320 0.000 0.000 0.250 66 K C 0.021 176.630 176.600 0.016 0.000 1.044 66 K CA 0.211 56.508 56.287 0.016 0.000 0.795 66 K CB 0.014 32.521 32.500 0.011 0.000 1.052 66 K HN 0.402 nan 8.250 nan 0.000 0.535 67 S N -0.918 114.790 115.700 0.014 0.000 3.711 67 S HA -0.135 4.335 4.470 0.000 0.000 0.374 67 S C -0.754 173.856 174.600 0.017 0.000 0.969 67 S CA 0.897 59.105 58.200 0.013 0.000 1.198 67 S CB -1.434 61.773 63.200 0.012 0.000 0.903 67 S HN 0.569 nan 8.310 nan 0.000 0.493 68 L N 0.085 121.319 121.223 0.019 0.000 4.057 68 L HA 0.167 4.507 4.340 0.000 0.000 0.264 68 L C -0.024 176.863 176.870 0.029 0.000 1.024 68 L CA -0.216 54.638 54.840 0.024 0.000 1.268 68 L CB 0.609 42.684 42.059 0.028 0.000 2.019 68 L HN 0.182 nan 8.230 nan 0.000 0.637 69 T N 6.196 120.767 114.554 0.029 0.000 2.819 69 T HA -0.015 4.335 4.350 0.000 0.000 0.282 69 T C -1.782 172.946 174.700 0.047 0.000 1.013 69 T CA -0.245 61.874 62.100 0.032 0.000 1.159 69 T CB 0.413 69.300 68.868 0.032 0.000 1.007 69 T HN 0.458 nan 8.240 nan 0.000 0.514 70 P HA -0.139 nan 4.420 nan 0.000 0.210 70 P C 1.818 179.180 177.300 0.102 0.000 1.185 70 P CA 1.407 64.543 63.100 0.058 0.000 0.924 70 P CB -0.318 31.393 31.700 0.019 0.000 0.786 71 G N -0.302 108.552 108.800 0.089 0.000 2.869 71 G HA2 -0.426 3.534 3.960 0.000 0.000 0.240 71 G HA3 -0.426 3.534 3.960 0.000 0.000 0.240 71 G C 1.491 176.523 174.900 0.220 0.000 1.143 71 G CA 1.981 47.173 45.100 0.153 0.000 0.749 71 G HN 0.349 nan 8.290 nan 0.000 0.646 72 Q N -0.449 119.430 119.800 0.131 0.000 1.858 72 Q HA -0.188 4.152 4.340 0.000 0.000 0.240 72 Q C 2.375 178.451 176.000 0.127 0.000 1.014 72 Q CA 1.824 57.688 55.803 0.101 0.000 0.884 72 Q CB -0.435 28.342 28.738 0.064 0.000 0.957 72 Q HN 0.558 nan 8.270 nan 0.000 0.419 73 E N 0.483 120.753 120.200 0.118 0.000 2.240 73 E HA -0.318 4.033 4.350 0.000 0.000 0.236 73 E C 1.446 178.157 176.600 0.185 0.000 1.085 73 E CA 2.012 58.488 56.400 0.126 0.000 0.979 73 E CB -0.704 29.077 29.700 0.135 0.000 0.845 73 E HN 0.385 nan 8.360 nan 0.000 0.483 74 F N 0.577 120.555 119.950 0.048 0.000 2.068 74 F HA -0.368 4.159 4.527 0.000 0.000 0.289 74 F C 2.155 177.976 175.800 0.033 0.000 1.089 74 F CA 2.191 60.221 58.000 0.051 0.000 1.263 74 F CB -1.369 37.658 39.000 0.044 0.000 0.955 74 F HN 0.086 nan 8.300 nan 0.000 0.501 75 V N 0.919 120.777 119.914 -0.094 0.000 2.215 75 V HA -0.419 3.701 4.120 0.000 0.000 0.246 75 V C 2.526 178.556 176.094 -0.106 0.000 1.047 75 V CA 2.821 64.983 62.300 -0.231 0.000 0.999 75 V CB -1.053 30.695 31.823 -0.125 0.000 0.635 75 V HN 0.489 nan 8.190 nan 0.000 0.450 76 K N -0.451 119.928 120.400 -0.035 0.000 2.137 76 K HA -0.299 4.021 4.320 0.000 0.000 0.216 76 K C 1.933 178.514 176.600 -0.032 0.000 1.052 76 K CA 2.625 58.899 56.287 -0.022 0.000 0.939 76 K CB -0.305 32.194 32.500 -0.002 0.000 0.724 76 K HN 0.421 nan 8.250 nan 0.000 0.465 77 I N 1.071 121.624 120.570 -0.028 0.000 2.113 77 I HA -0.233 3.937 4.170 0.000 0.000 0.238 77 I C 2.651 178.740 176.117 -0.047 0.000 1.070 77 I CA 1.567 62.842 61.300 -0.042 0.000 1.332 77 I CB -2.037 35.963 38.000 -0.001 0.000 1.044 77 I HN 0.302 nan 8.210 nan 0.000 0.402 78 V N 1.069 120.925 119.914 -0.095 0.000 2.217 78 V HA -0.346 3.774 4.120 0.000 0.000 0.248 78 V C 2.736 178.851 176.094 0.036 0.000 1.050 78 V CA 2.521 64.774 62.300 -0.078 0.000 1.007 78 V CB -1.134 30.488 31.823 -0.335 0.000 0.639 78 V HN 0.390 nan 8.190 nan 0.000 0.452 79 R N 0.857 121.340 120.500 -0.028 0.000 2.179 79 R HA -0.355 3.985 4.340 0.000 0.000 0.238 79 R C 2.359 178.672 176.300 0.022 0.000 1.119 79 R CA 2.955 59.053 56.100 -0.002 0.000 0.915 79 R CB -0.990 29.294 30.300 -0.027 0.000 0.870 79 R HN 0.786 nan 8.270 nan 0.000 0.432 80 N N -0.097 118.604 118.700 0.000 0.000 2.155 80 N HA -0.293 4.447 4.740 0.000 0.000 0.183 80 N C 1.524 177.058 175.510 0.040 0.000 0.905 80 N CA 2.668 55.718 53.050 -0.000 0.000 0.890 80 N CB -0.445 38.028 38.487 -0.024 0.000 1.046 80 N HN 0.305 nan 8.380 nan 0.000 0.818 81 E N -0.311 119.945 120.200 0.093 0.000 2.268 81 E HA -0.015 4.335 4.350 0.000 0.000 0.195 81 E C 1.919 178.772 176.600 0.421 0.000 0.995 81 E CA 0.404 56.953 56.400 0.248 0.000 0.836 81 E CB -0.207 29.553 29.700 0.101 0.000 0.763 81 E HN 0.502 nan 8.360 nan 0.000 0.491 82 L N -0.834 120.545 121.223 0.260 0.000 2.012 82 L HA -0.204 4.136 4.340 0.000 0.000 0.210 82 L C 2.138 178.962 176.870 -0.077 0.000 1.073 82 L CA 0.819 55.659 54.840 0.001 0.000 0.748 82 L CB -1.022 41.027 42.059 -0.017 0.000 0.891 82 L HN 0.038 nan 8.230 nan 0.000 0.431 83 V N 0.721 120.605 119.914 -0.050 0.000 2.235 83 V HA -0.407 3.713 4.120 0.000 0.000 0.244 83 V C 2.835 178.846 176.094 -0.138 0.000 1.036 83 V CA 2.233 64.467 62.300 -0.109 0.000 1.001 83 V CB -1.181 30.588 31.823 -0.090 0.000 0.643 83 V HN 0.529 nan 8.190 nan 0.000 0.463 84 A N -0.082 122.708 122.820 -0.050 0.000 1.929 84 A HA -0.354 3.966 4.320 0.000 0.000 0.221 84 A C 2.404 179.895 177.584 -0.155 0.000 1.211 84 A CA 3.543 55.571 52.037 -0.015 0.000 0.657 84 A CB -1.293 17.756 19.000 0.081 0.000 0.827 84 A HN 0.912 nan 8.150 nan 0.000 0.462 85 A N -1.098 121.674 122.820 -0.081 0.000 1.884 85 A HA -0.098 4.222 4.320 0.000 0.000 0.219 85 A C 1.871 179.185 177.584 -0.450 0.000 1.197 85 A CA 2.027 53.964 52.037 -0.166 0.000 0.637 85 A CB -0.436 18.369 19.000 -0.324 0.000 0.827 85 A HN 0.621 nan 8.150 nan 0.000 0.450 86 M N -2.104 117.191 119.600 -0.508 0.000 2.252 86 M HA 0.371 4.851 4.480 0.000 0.000 0.208 86 M C 1.230 176.934 176.300 -0.993 0.000 1.006 86 M CA 0.192 55.146 55.300 -0.577 0.000 1.596 86 M CB -0.222 32.221 32.600 -0.262 0.000 1.113 86 M HN 0.267 nan 8.290 nan 0.000 0.799 87 G N 1.470 110.130 108.800 -0.232 0.000 2.729 87 G HA2 -0.036 3.924 3.960 0.000 0.000 0.275 87 G HA3 -0.036 3.924 3.960 0.000 0.000 0.275 87 G C 0.588 175.547 174.900 0.098 0.000 0.677 87 G CA 0.335 45.563 45.100 0.214 0.000 2.102 87 G HN 0.816 nan 8.290 nan 0.000 0.567 88 E N 0.639 120.889 120.200 0.083 0.000 2.424 88 E HA -0.268 4.082 4.350 0.000 0.000 0.227 88 E C 0.556 177.179 176.600 0.038 0.000 0.859 88 E CA 1.987 58.453 56.400 0.110 0.000 0.971 88 E CB -0.041 29.840 29.700 0.302 0.000 1.027 88 E HN 0.530 nan 8.360 nan 0.000 0.536 89 E N 0.001 120.257 120.200 0.093 0.000 2.349 89 E HA 0.297 4.647 4.350 0.000 0.000 0.290 89 E C -1.899 174.762 176.600 0.102 0.000 0.901 89 E CA -0.439 56.011 56.400 0.083 0.000 0.800 89 E CB 0.921 30.662 29.700 0.067 0.000 1.303 89 E HN 0.318 nan 8.360 nan 0.000 0.397 90 N N 3.230 122.009 118.700 0.132 0.000 2.929 90 N HA 0.057 4.798 4.740 0.000 0.000 0.245 90 N C -1.996 173.573 175.510 0.099 0.000 1.081 90 N CA -0.487 52.614 53.050 0.085 0.000 1.048 90 N CB 1.685 40.209 38.487 0.061 0.000 1.629 90 N HN 0.410 nan 8.380 nan 0.000 0.598 91 Q N 2.286 122.095 119.800 0.015 0.000 2.423 91 Q HA 0.257 4.597 4.340 0.000 0.000 0.235 91 Q C -0.330 175.641 176.000 -0.047 0.000 1.100 91 Q CA -0.025 55.726 55.803 -0.087 0.000 0.908 91 Q CB 0.099 28.701 28.738 -0.227 0.000 1.312 91 Q HN 0.544 nan 8.270 nan 0.000 0.497 92 T N 3.835 118.383 114.554 -0.011 0.000 2.872 92 T HA -0.061 4.289 4.350 0.000 0.000 0.292 92 T C -0.071 174.614 174.700 -0.026 0.000 1.036 92 T CA 0.317 62.407 62.100 -0.015 0.000 1.136 92 T CB 0.055 68.906 68.868 -0.027 0.000 1.052 92 T HN 0.596 nan 8.240 nan 0.000 0.512 93 L N 6.435 127.650 121.223 -0.012 0.000 2.417 93 L HA 0.315 4.655 4.340 0.000 0.000 0.258 93 L C 1.285 178.177 176.870 0.036 0.000 1.088 93 L CA -0.766 54.081 54.840 0.011 0.000 0.975 93 L CB 0.318 42.382 42.059 0.009 0.000 1.341 93 L HN 0.715 nan 8.230 nan 0.000 0.431 94 N N 2.515 121.259 118.700 0.074 0.000 2.461 94 N HA 0.029 4.769 4.740 0.000 0.000 0.188 94 N C 0.165 175.795 175.510 0.200 0.000 1.134 94 N CA 0.270 53.414 53.050 0.156 0.000 0.878 94 N CB 0.189 38.852 38.487 0.293 0.000 0.972 94 N HN 0.396 nan 8.380 nan 0.000 0.456 95 L N 0.086 121.394 121.223 0.140 0.000 2.400 95 L HA 0.584 4.924 4.340 0.000 0.000 0.264 95 L C 0.493 177.384 176.870 0.035 0.000 1.061 95 L CA -1.553 53.349 54.840 0.102 0.000 0.799 95 L CB 0.692 42.812 42.059 0.101 0.000 1.240 95 L HN -0.024 nan 8.230 nan 0.000 0.461 96 A N 0.695 123.497 122.820 -0.031 0.000 2.592 96 A HA 0.151 4.471 4.320 0.000 0.000 0.250 96 A C 0.998 178.570 177.584 -0.021 0.000 1.017 96 A CA 0.766 52.775 52.037 -0.046 0.000 0.794 96 A CB -0.045 18.885 19.000 -0.116 0.000 0.917 96 A HN 0.932 nan 8.150 nan 0.000 0.515 97 A N 2.305 125.122 122.820 -0.005 0.000 1.943 97 A HA 0.324 4.644 4.320 0.000 0.000 0.213 97 A C 1.007 178.588 177.584 -0.004 0.000 1.181 97 A CA 1.570 53.608 52.037 0.002 0.000 0.653 97 A CB -0.123 18.883 19.000 0.011 0.000 0.833 97 A HN 1.186 nan 8.150 nan 0.000 0.451 98 Q N -2.354 117.442 119.800 -0.008 0.000 2.765 98 Q HA 0.636 4.976 4.340 0.000 0.000 0.343 98 Q C -3.303 172.690 176.000 -0.011 0.000 0.744 98 Q CA -1.461 54.337 55.803 -0.008 0.000 0.882 98 Q CB 1.336 30.075 28.738 0.002 0.000 1.276 98 Q HN 0.141 nan 8.270 nan 0.000 0.508 99 P HA 0.393 nan 4.420 nan 0.000 0.370 99 P C -2.730 174.588 177.300 0.029 0.000 1.444 99 P CA -0.922 62.182 63.100 0.008 0.000 1.423 99 P CB 2.925 34.622 31.700 -0.005 0.000 2.624 100 P HA 0.651 nan 4.420 nan 0.000 0.342 100 P C -0.859 176.460 177.300 0.032 0.000 1.369 100 P CA -0.140 62.988 63.100 0.046 0.000 0.800 100 P CB 0.322 32.066 31.700 0.073 0.000 1.884 101 A N -1.651 121.191 122.820 0.037 0.000 2.594 101 A HA 0.566 4.886 4.320 0.000 0.000 0.291 101 A C -1.470 176.134 177.584 0.034 0.000 1.105 101 A CA -0.557 51.499 52.037 0.032 0.000 0.694 101 A CB 1.425 20.445 19.000 0.035 0.000 1.291 101 A HN 0.151 nan 8.150 nan 0.000 0.410 102 V N 1.626 121.558 119.914 0.030 0.000 2.284 102 V HA 0.309 4.429 4.120 0.000 0.000 0.274 102 V C -0.561 175.559 176.094 0.043 0.000 1.023 102 V CA -0.396 61.920 62.300 0.027 0.000 0.808 102 V CB 1.038 32.862 31.823 0.002 0.000 1.035 102 V HN 0.603 nan 8.190 nan 0.000 0.445 103 V N 6.362 126.310 119.914 0.056 0.000 2.322 103 V HA 0.259 4.379 4.120 0.000 0.000 0.258 103 V C 0.064 176.203 176.094 0.075 0.000 1.074 103 V CA -0.319 62.026 62.300 0.075 0.000 0.909 103 V CB 1.147 33.024 31.823 0.088 0.000 1.090 103 V HN 0.643 nan 8.190 nan 0.000 0.486 104 L N 6.644 127.915 121.223 0.079 0.000 2.325 104 L HA 0.476 4.816 4.340 0.000 0.000 0.284 104 L C -0.035 176.903 176.870 0.113 0.000 1.089 104 L CA 0.061 54.956 54.840 0.092 0.000 0.836 104 L CB 0.994 43.119 42.059 0.109 0.000 1.184 104 L HN 0.698 nan 8.230 nan 0.000 0.444 105 M N 6.276 125.942 119.600 0.111 0.000 2.208 105 M HA 0.560 5.040 4.480 0.000 0.000 0.352 105 M C -0.470 175.911 176.300 0.134 0.000 1.137 105 M CA -0.420 54.956 55.300 0.126 0.000 1.091 105 M CB 0.470 33.128 32.600 0.096 0.000 1.309 105 M HN 0.633 nan 8.290 nan 0.000 0.408 106 A N 3.467 126.427 122.820 0.234 0.000 2.309 106 A HA 0.761 5.081 4.320 0.000 0.000 0.290 106 A C 0.325 177.909 177.584 0.001 0.000 1.206 106 A CA -0.154 51.968 52.037 0.141 0.000 0.850 106 A CB -0.135 19.067 19.000 0.337 0.000 1.118 106 A HN 0.919 nan 8.150 nan 0.000 0.523 107 G N 1.810 110.541 108.800 -0.114 0.000 2.542 107 G HA2 0.519 4.479 3.960 0.000 0.000 0.311 107 G HA3 0.519 4.479 3.960 0.000 0.000 0.311 107 G C 0.119 174.896 174.900 -0.205 0.000 1.298 107 G CA -0.714 44.311 45.100 -0.125 0.000 0.973 107 G HN 0.653 nan 8.290 nan 0.000 0.487 108 L N 0.231 121.331 121.223 -0.204 0.000 2.368 108 L HA 0.107 4.447 4.340 0.000 0.000 0.162 108 L C 1.628 178.400 176.870 -0.162 0.000 0.994 108 L CA -0.166 54.553 54.840 -0.200 0.000 1.884 108 L CB -0.125 41.844 42.059 -0.150 0.000 2.068 108 L HN 0.384 nan 8.230 nan 0.000 0.543 109 Q N 0.514 120.236 119.800 -0.130 0.000 2.651 109 Q HA 0.065 4.405 4.340 0.000 0.000 0.224 109 Q C 0.303 176.251 176.000 -0.086 0.000 1.094 109 Q CA 0.502 56.236 55.803 -0.115 0.000 1.018 109 Q CB 0.590 29.279 28.738 -0.082 0.000 1.292 109 Q HN 0.602 nan 8.270 nan 0.000 0.588 110 G N 0.466 109.226 108.800 -0.066 0.000 2.277 110 G HA2 0.270 4.230 3.960 0.000 0.000 0.379 110 G HA3 0.270 4.230 3.960 0.000 0.000 0.379 110 G C -0.588 174.291 174.900 -0.036 0.000 1.354 110 G CA 0.802 45.876 45.100 -0.043 0.000 1.158 110 G HN 1.428 nan 8.290 nan 0.000 0.629 111 A N -3.365 119.439 122.820 -0.025 0.000 2.526 111 A HA 0.490 4.810 4.320 0.000 0.000 0.623 111 A C 1.524 179.100 177.584 -0.012 0.000 0.455 111 A CA 0.859 52.884 52.037 -0.019 0.000 0.318 111 A CB -1.204 17.783 19.000 -0.022 0.000 3.569 111 A HN 2.921 nan 8.150 nan 0.000 0.507 112 G N 1.739 110.533 108.800 -0.010 0.000 2.396 112 G HA2 -0.278 3.682 3.960 0.000 0.000 0.242 112 G HA3 -0.278 3.682 3.960 0.000 0.000 0.242 112 G C 1.398 176.296 174.900 -0.002 0.000 1.069 112 G CA 1.595 46.694 45.100 -0.003 0.000 0.633 112 G HN 2.355 nan 8.290 nan 0.000 0.517 113 K N 0.446 120.842 120.400 -0.006 0.000 2.097 113 K HA -0.312 4.008 4.320 0.000 0.000 0.217 113 K C 2.446 179.045 176.600 -0.002 0.000 0.806 113 K CA 4.262 60.544 56.287 -0.008 0.000 1.017 113 K CB -1.464 31.025 32.500 -0.019 0.000 0.803 113 K HN 1.054 nan 8.250 nan 0.000 0.628 114 T N -1.511 113.036 114.554 -0.013 0.000 2.634 114 T HA -0.087 4.263 4.350 0.000 0.000 0.243 114 T C 1.747 176.433 174.700 -0.022 0.000 1.121 114 T CA 3.246 65.332 62.100 -0.022 0.000 1.315 114 T CB -1.393 67.451 68.868 -0.041 0.000 0.944 114 T HN 0.747 nan 8.240 nan 0.000 0.402 115 T N 0.858 115.393 114.554 -0.031 0.000 1.696 115 T HA -0.396 3.954 4.350 0.000 0.000 0.110 115 T C 1.875 176.563 174.700 -0.019 0.000 1.926 115 T CA 3.757 65.840 62.100 -0.029 0.000 0.857 115 T CB -1.941 66.914 68.868 -0.021 0.000 0.808 115 T HN 1.024 nan 8.240 nan 0.000 0.389 116 S N 0.567 116.262 115.700 -0.008 0.000 2.052 116 S HA -0.340 4.130 4.470 0.000 0.000 0.516 116 S C 1.963 176.564 174.600 0.001 0.000 0.943 116 S CA 4.063 62.265 58.200 0.004 0.000 3.205 116 S CB -1.584 61.632 63.200 0.027 0.000 2.252 116 S HN 1.468 nan 8.310 nan 0.000 0.554 117 V N 2.442 122.365 119.914 0.014 0.000 2.314 117 V HA -0.397 3.723 4.120 0.000 0.000 0.256 117 V C 2.523 178.621 176.094 0.007 0.000 1.090 117 V CA 3.042 65.353 62.300 0.018 0.000 1.105 117 V CB -2.156 29.671 31.823 0.005 0.000 0.785 117 V HN 0.930 nan 8.190 nan 0.000 0.464 118 G N 0.049 108.842 108.800 -0.013 0.000 2.988 118 G HA2 -0.374 3.586 3.960 0.000 0.000 0.204 118 G HA3 -0.374 3.586 3.960 0.000 0.000 0.204 118 G C 1.276 176.179 174.900 0.006 0.000 1.378 118 G CA 1.519 46.611 45.100 -0.013 0.000 0.781 118 G HN 0.587 nan 8.290 nan 0.000 0.738 119 K N 0.256 120.655 120.400 -0.003 0.000 2.163 119 K HA -0.252 4.069 4.320 0.000 0.000 0.210 119 K C 2.385 179.010 176.600 0.042 0.000 1.048 119 K CA 1.610 57.901 56.287 0.007 0.000 0.928 119 K CB -0.573 31.905 32.500 -0.037 0.000 0.716 119 K HN 0.327 nan 8.250 nan 0.000 0.459 120 L N 1.025 122.250 121.223 0.002 0.000 1.933 120 L HA -0.139 4.202 4.340 0.000 0.000 0.220 120 L C 2.164 179.121 176.870 0.145 0.000 1.078 120 L CA 2.613 57.474 54.840 0.034 0.000 0.773 120 L CB -1.413 40.660 42.059 0.023 0.000 0.890 120 L HN 0.171 nan 8.230 nan 0.000 0.434 121 G N -0.706 108.137 108.800 0.071 0.000 2.739 121 G HA2 -0.429 3.531 3.960 0.000 0.000 0.216 121 G HA3 -0.429 3.531 3.960 0.000 0.000 0.216 121 G C 1.521 176.439 174.900 0.030 0.000 1.298 121 G CA 1.403 46.526 45.100 0.038 0.000 0.804 121 G HN 0.592 nan 8.290 nan 0.000 0.623 122 K N 0.178 120.599 120.400 0.035 0.000 2.091 122 K HA -0.337 3.983 4.320 0.000 0.000 0.225 122 K C 2.070 178.703 176.600 0.054 0.000 1.028 122 K CA 2.580 58.889 56.287 0.037 0.000 0.965 122 K CB -1.168 31.358 32.500 0.043 0.000 0.786 122 K HN 0.345 nan 8.250 nan 0.000 0.459 123 F N 0.793 120.709 119.950 -0.057 0.000 2.043 123 F HA -0.207 4.321 4.527 0.000 0.000 0.297 123 F C 1.773 177.559 175.800 -0.024 0.000 1.118 123 F CA 2.225 60.187 58.000 -0.062 0.000 1.202 123 F CB -0.786 38.135 39.000 -0.132 0.000 0.965 123 F HN 0.135 nan 8.300 nan 0.000 0.482 124 L N -0.099 120.636 121.223 -0.813 0.000 2.265 124 L HA -0.168 4.172 4.340 0.000 0.000 0.215 124 L C 2.571 179.249 176.870 -0.322 0.000 1.117 124 L CA 1.271 55.640 54.840 -0.784 0.000 0.782 124 L CB -0.667 41.152 42.059 -0.401 0.000 0.914 124 L HN 0.180 nan 8.230 nan 0.000 0.441 125 R N 1.224 121.616 120.500 -0.179 0.000 2.073 125 R HA -0.115 4.225 4.340 0.000 0.000 0.229 125 R C 1.299 177.550 176.300 -0.081 0.000 1.120 125 R CA 1.254 57.305 56.100 -0.082 0.000 0.967 125 R CB -0.197 30.080 30.300 -0.038 0.000 0.862 125 R HN 0.317 nan 8.270 nan 0.000 0.436 126 E N 0.711 120.856 120.200 -0.093 0.000 2.330 126 E HA 0.030 4.380 4.350 0.000 0.000 0.210 126 E C -0.704 175.830 176.600 -0.110 0.000 1.256 126 E CA 0.087 56.450 56.400 -0.062 0.000 1.346 126 E CB -0.078 29.616 29.700 -0.011 0.000 1.308 126 E HN 0.045 nan 8.360 nan 0.000 0.441 127 K N 1.027 121.330 120.400 -0.162 0.000 2.589 127 K HA 0.062 4.382 4.320 0.000 0.000 0.298 127 K C -1.701 174.811 176.600 -0.147 0.000 1.136 127 K CA -0.493 55.651 56.287 -0.239 0.000 1.020 127 K CB 0.364 32.657 32.500 -0.344 0.000 1.345 127 K HN 0.171 nan 8.250 nan 0.000 0.478 128 H N 1.602 120.621 119.070 -0.084 0.000 4.681 128 H HA -0.118 4.438 4.556 0.000 0.000 0.273 128 H C 0.124 175.431 175.328 -0.034 0.000 0.577 128 H CA 0.998 57.019 56.048 -0.047 0.000 0.730 128 H CB 0.049 29.782 29.762 -0.048 0.000 0.982 128 H HN 0.824 nan 8.280 nan 0.000 0.312 129 K N 2.543 123.002 120.400 0.099 0.000 2.589 129 K HA -0.005 4.315 4.320 0.000 0.000 0.195 129 K C 0.233 176.878 176.600 0.074 0.000 1.040 129 K CA 1.048 57.371 56.287 0.060 0.000 0.950 129 K CB 0.214 32.743 32.500 0.048 0.000 0.781 129 K HN 0.246 nan 8.250 nan 0.000 0.486 130 K N 1.842 122.295 120.400 0.089 0.000 2.518 130 K HA 0.020 4.340 4.320 0.000 0.000 0.276 130 K C -0.226 176.431 176.600 0.095 0.000 0.974 130 K CA 0.188 56.527 56.287 0.087 0.000 0.986 130 K CB 0.400 32.944 32.500 0.074 0.000 0.901 130 K HN -0.034 nan 8.250 nan 0.000 0.497 131 K N 3.537 124.016 120.400 0.132 0.000 2.250 131 K HA 0.071 4.391 4.320 0.000 0.000 0.280 131 K C 0.724 177.382 176.600 0.096 0.000 1.098 131 K CA -0.168 56.237 56.287 0.197 0.000 0.916 131 K CB 0.475 33.278 32.500 0.504 0.000 1.209 131 K HN 0.476 nan 8.250 nan 0.000 0.461 132 V N 1.396 121.307 119.914 -0.006 0.000 3.254 132 V HA 0.238 4.358 4.120 0.000 0.000 0.163 132 V C 0.533 176.549 176.094 -0.130 0.000 0.803 132 V CA -0.365 61.908 62.300 -0.045 0.000 1.254 132 V CB -0.727 31.069 31.823 -0.044 0.000 0.935 132 V HN 0.637 nan 8.190 nan 0.000 0.363 133 L N -0.953 120.190 121.223 -0.133 0.000 5.688 133 L HA 0.387 4.727 4.340 0.000 0.000 0.233 133 L C -0.833 176.022 176.870 -0.024 0.000 1.170 133 L CA 0.526 55.268 54.840 -0.164 0.000 0.679 133 L CB -0.664 41.263 42.059 -0.220 0.000 1.398 133 L HN 1.509 nan 8.230 nan 0.000 0.148 134 V N 2.286 122.227 119.914 0.045 0.000 3.141 134 V HA 1.049 5.169 4.120 0.000 0.000 0.312 134 V C -0.863 175.331 176.094 0.167 0.000 1.157 134 V CA -0.663 61.694 62.300 0.095 0.000 1.041 134 V CB 2.376 34.252 31.823 0.088 0.000 1.071 134 V HN 0.850 nan 8.190 nan 0.000 0.441 135 V N 0.496 120.496 119.914 0.143 0.000 2.891 135 V HA 0.451 4.571 4.120 0.000 0.000 0.304 135 V C 0.062 176.219 176.094 0.104 0.000 1.171 135 V CA -0.134 62.270 62.300 0.174 0.000 0.943 135 V CB 2.072 34.003 31.823 0.179 0.000 1.037 135 V HN 1.134 nan 8.190 nan 0.000 0.427 136 S N 3.174 118.926 115.700 0.087 0.000 2.686 136 S HA 0.331 4.801 4.470 0.000 0.000 0.324 136 S C 0.746 175.366 174.600 0.033 0.000 1.172 136 S CA 0.183 58.400 58.200 0.029 0.000 1.127 136 S CB -0.179 63.020 63.200 -0.000 0.000 1.338 136 S HN 1.155 nan 8.310 nan 0.000 0.547 137 A N 4.822 127.667 122.820 0.043 0.000 3.258 137 A HA 0.394 4.714 4.320 0.000 0.000 0.275 137 A C -0.182 177.439 177.584 0.061 0.000 1.452 137 A CA -0.489 51.579 52.037 0.052 0.000 1.120 137 A CB -0.002 19.034 19.000 0.061 0.000 1.107 137 A HN 0.746 nan 8.150 nan 0.000 0.651 138 D N 0.429 120.860 120.400 0.052 0.000 2.861 138 D HA 0.306 4.946 4.640 0.000 0.000 0.216 138 D C -1.012 175.319 176.300 0.051 0.000 1.323 138 D CA -0.111 53.950 54.000 0.100 0.000 0.917 138 D CB 2.168 43.024 40.800 0.093 0.000 1.582 138 D HN 0.303 nan 8.370 nan 0.000 0.576 139 V N 0.791 120.699 119.914 -0.009 0.000 2.384 139 V HA 0.465 4.585 4.120 0.000 0.000 0.257 139 V C -0.833 175.016 176.094 -0.408 0.000 0.969 139 V CA -0.290 61.895 62.300 -0.190 0.000 0.910 139 V CB -0.316 31.348 31.823 -0.264 0.000 1.150 139 V HN 0.570 nan 8.190 nan 0.000 0.481 140 Y N 0.763 121.041 120.300 -0.037 0.000 2.855 140 Y HA 0.442 4.992 4.550 0.000 0.000 0.251 140 Y C 1.215 177.093 175.900 -0.036 0.000 1.152 140 Y CA -0.574 57.502 58.100 -0.040 0.000 1.201 140 Y CB 0.498 38.926 38.460 -0.052 0.000 1.392 140 Y HN 0.372 nan 8.280 nan 0.000 0.470 141 R N 3.049 123.647 120.500 0.164 0.000 2.346 141 R HA 0.279 4.619 4.340 0.000 0.000 0.311 141 R C -1.903 174.419 176.300 0.035 0.000 0.983 141 R CA -1.675 54.467 56.100 0.071 0.000 0.880 141 R CB 0.849 31.177 30.300 0.047 0.000 1.100 141 R HN 0.017 nan 8.270 nan 0.000 0.453 142 P HA -0.290 nan 4.420 nan 0.000 0.230 142 P C 0.248 177.541 177.300 -0.011 0.000 0.853 142 P CA 1.183 64.282 63.100 -0.002 0.000 1.096 142 P CB -0.320 31.379 31.700 -0.003 0.000 0.677 143 A N -0.166 122.645 122.820 -0.015 0.000 2.009 143 A HA 0.061 4.381 4.320 0.000 0.000 0.208 143 A C 1.682 179.244 177.584 -0.037 0.000 1.647 143 A CA 1.108 53.130 52.037 -0.025 0.000 1.850 143 A CB -1.560 17.423 19.000 -0.027 0.000 0.651 143 A HN 0.536 nan 8.150 nan 0.000 0.688 144 A N 0.832 123.633 122.820 -0.032 0.000 2.848 144 A HA -0.073 4.247 4.320 0.000 0.000 0.181 144 A C 1.825 179.365 177.584 -0.074 0.000 1.005 144 A CA 1.500 53.514 52.037 -0.039 0.000 1.013 144 A CB -0.979 18.003 19.000 -0.030 0.000 0.808 144 A HN 0.591 nan 8.150 nan 0.000 0.570 145 I N -0.758 119.771 120.570 -0.068 0.000 2.546 145 I HA -0.374 3.796 4.170 0.000 0.000 0.199 145 I C 2.128 178.160 176.117 -0.141 0.000 0.936 145 I CA 2.278 63.510 61.300 -0.114 0.000 1.276 145 I CB -0.730 37.309 38.000 0.064 0.000 0.989 145 I HN 0.771 nan 8.210 nan 0.000 0.371 146 K N 0.191 120.557 120.400 -0.056 0.000 2.394 146 K HA -0.478 3.842 4.320 0.000 0.000 0.099 146 K C 1.777 178.326 176.600 -0.084 0.000 1.032 146 K CA 2.602 58.861 56.287 -0.046 0.000 0.703 146 K CB -0.894 31.587 32.500 -0.032 0.000 0.409 146 K HN 0.548 nan 8.250 nan 0.000 1.058 147 Q N 0.377 120.138 119.800 -0.065 0.000 2.208 147 Q HA -0.311 4.030 4.340 0.000 0.000 0.219 147 Q C 2.065 177.999 176.000 -0.110 0.000 1.027 147 Q CA 3.140 58.902 55.803 -0.069 0.000 0.925 147 Q CB -0.419 28.286 28.738 -0.055 0.000 1.006 147 Q HN 0.511 nan 8.270 nan 0.000 0.415 148 L N -0.227 120.900 121.223 -0.159 0.000 1.961 148 L HA -0.096 4.244 4.340 0.000 0.000 0.209 148 L C 2.376 179.021 176.870 -0.375 0.000 1.075 148 L CA 2.666 57.360 54.840 -0.242 0.000 0.749 148 L CB -1.525 40.368 42.059 -0.277 0.000 0.890 148 L HN 0.420 nan 8.230 nan 0.000 0.433 149 E N -0.282 119.578 120.200 -0.568 0.000 2.430 149 E HA -0.403 3.947 4.350 0.000 0.000 0.243 149 E C 1.654 178.077 176.600 -0.295 0.000 1.111 149 E CA 2.948 58.886 56.400 -0.771 0.000 1.097 149 E CB -0.657 28.994 29.700 -0.081 0.000 0.941 149 E HN 0.782 nan 8.360 nan 0.000 0.473 150 T N 1.786 116.266 114.554 -0.123 0.000 2.122 150 T HA -0.292 4.058 4.350 0.000 0.000 0.159 150 T C 1.875 176.562 174.700 -0.023 0.000 1.894 150 T CA 2.657 64.737 62.100 -0.033 0.000 1.197 150 T CB -1.066 67.777 68.868 -0.042 0.000 0.872 150 T HN 0.468 nan 8.240 nan 0.000 0.371 151 L N 1.389 122.585 121.223 -0.045 0.000 2.244 151 L HA -0.364 3.976 4.340 0.000 0.000 0.239 151 L C 2.663 179.539 176.870 0.010 0.000 1.131 151 L CA 2.337 57.161 54.840 -0.027 0.000 0.854 151 L CB -2.104 39.921 42.059 -0.057 0.000 0.951 151 L HN 0.508 nan 8.230 nan 0.000 0.449 152 A N 0.009 122.819 122.820 -0.017 0.000 1.920 152 A HA -0.385 3.935 4.320 0.000 0.000 0.229 152 A C 2.141 179.841 177.584 0.193 0.000 1.516 152 A CA 3.047 55.172 52.037 0.147 0.000 0.714 152 A CB -1.036 18.222 19.000 0.430 0.000 0.845 152 A HN 0.793 nan 8.150 nan 0.000 0.493 153 E N -1.817 118.502 120.200 0.197 0.000 2.042 153 E HA -0.121 4.229 4.350 0.000 0.000 0.189 153 E C 2.102 178.747 176.600 0.074 0.000 0.974 153 E CA 0.541 57.017 56.400 0.127 0.000 0.806 153 E CB -0.238 29.536 29.700 0.123 0.000 0.769 153 E HN 0.706 nan 8.360 nan 0.000 0.451 154 Q N 1.637 121.474 119.800 0.062 0.000 2.632 154 Q HA -0.114 4.226 4.340 0.000 0.000 0.220 154 Q C 1.284 177.302 176.000 0.029 0.000 0.980 154 Q CA 1.050 56.874 55.803 0.036 0.000 0.934 154 Q CB 0.184 28.936 28.738 0.025 0.000 0.979 154 Q HN 0.310 nan 8.270 nan 0.000 0.557 155 V N -6.281 113.655 119.914 0.036 0.000 3.392 155 V HA 0.438 4.558 4.120 0.000 0.000 0.285 155 V C 0.869 176.982 176.094 0.031 0.000 1.582 155 V CA 0.412 62.729 62.300 0.028 0.000 1.034 155 V CB 0.344 32.181 31.823 0.023 0.000 0.846 155 V HN 0.137 nan 8.190 nan 0.000 0.431 156 G N 0.648 109.473 108.800 0.041 0.000 2.204 156 G HA2 -0.127 3.833 3.960 0.000 0.000 0.244 156 G HA3 -0.127 3.833 3.960 0.000 0.000 0.244 156 G C -0.223 174.698 174.900 0.036 0.000 1.062 156 G CA 0.183 45.305 45.100 0.037 0.000 0.798 156 G HN 1.183 nan 8.290 nan 0.000 0.496 157 V N 0.970 120.915 119.914 0.053 0.000 2.445 157 V HA 0.298 4.419 4.120 0.000 0.000 0.283 157 V C -0.010 176.145 176.094 0.100 0.000 1.014 157 V CA -1.165 61.161 62.300 0.044 0.000 0.852 157 V CB 1.405 33.248 31.823 0.032 0.000 1.021 157 V HN 0.319 nan 8.190 nan 0.000 0.435 158 D N 3.682 124.101 120.400 0.033 0.000 2.335 158 D HA 0.360 5.000 4.640 0.000 0.000 0.236 158 D C -0.025 176.345 176.300 0.117 0.000 1.297 158 D CA 0.754 54.758 54.000 0.006 0.000 0.906 158 D CB 0.619 41.359 40.800 -0.100 0.000 1.164 158 D HN 0.436 nan 8.370 nan 0.000 0.469 159 F N -1.811 118.142 119.950 0.005 0.000 3.129 159 F HA 0.728 5.255 4.527 0.000 0.000 0.326 159 F C -1.527 174.367 175.800 0.157 0.000 1.202 159 F CA -1.330 56.693 58.000 0.037 0.000 0.929 159 F CB 1.339 40.349 39.000 0.017 0.000 1.473 159 F HN 0.216 nan 8.300 nan 0.000 0.512 160 F N 1.222 121.271 119.950 0.165 0.000 2.708 160 F HA 0.809 5.336 4.527 0.000 0.000 0.309 160 F C -3.358 172.527 175.800 0.141 0.000 1.120 160 F CA -1.117 56.899 58.000 0.026 0.000 0.978 160 F CB 2.650 41.630 39.000 -0.033 0.000 1.283 160 F HN 0.534 nan 8.300 nan 0.000 0.439 161 P HA 0.329 nan 4.420 nan 0.000 0.299 161 P C -2.095 174.775 177.300 -0.717 0.000 0.921 161 P CA -0.564 62.179 63.100 -0.594 0.000 1.065 161 P CB 2.605 34.209 31.700 -0.159 0.000 1.331 162 S N -0.086 115.421 115.700 -0.322 0.000 2.673 162 S HA 0.375 4.845 4.470 0.000 0.000 0.256 162 S C -0.908 173.614 174.600 -0.129 0.000 1.141 162 S CA -0.418 57.647 58.200 -0.224 0.000 1.109 162 S CB -0.552 62.565 63.200 -0.139 0.000 1.101 162 S HN 0.210 nan 8.310 nan 0.000 0.471 163 D N 3.292 123.625 120.400 -0.110 0.000 2.749 163 D HA 0.051 4.691 4.640 0.000 0.000 0.222 163 D C 1.630 177.893 176.300 -0.061 0.000 1.131 163 D CA 0.990 54.948 54.000 -0.070 0.000 0.845 163 D CB 0.309 41.076 40.800 -0.054 0.000 1.196 163 D HN 0.456 nan 8.370 nan 0.000 0.503 164 V N 2.029 121.912 119.914 -0.053 0.000 0.689 164 V HA -0.363 3.757 4.120 0.000 0.000 0.092 164 V C 1.229 177.283 176.094 -0.067 0.000 0.800 164 V CA 1.857 64.125 62.300 -0.053 0.000 3.103 164 V CB -1.805 29.992 31.823 -0.043 0.000 0.202 164 V HN 1.380 nan 8.190 nan 0.000 0.115 165 G N 2.179 110.941 108.800 -0.064 0.000 2.261 165 G HA2 -0.246 3.714 3.960 0.000 0.000 0.220 165 G HA3 -0.246 3.714 3.960 0.000 0.000 0.220 165 G C -0.352 174.491 174.900 -0.095 0.000 0.572 165 G CA 0.937 45.995 45.100 -0.069 0.000 1.011 165 G HN 0.935 nan 8.290 nan 0.000 0.328 166 Q N 1.111 120.843 119.800 -0.113 0.000 2.465 166 Q HA 0.467 4.807 4.340 0.000 0.000 0.237 166 Q C 0.262 176.162 176.000 -0.166 0.000 1.051 166 Q CA -0.164 55.532 55.803 -0.179 0.000 0.874 166 Q CB 1.040 29.657 28.738 -0.203 0.000 1.207 166 Q HN 0.624 nan 8.270 nan 0.000 0.508 167 K N 3.364 123.671 120.400 -0.154 0.000 2.385 167 K HA 0.098 4.418 4.320 0.000 0.000 0.341 167 K C -2.725 173.838 176.600 -0.062 0.000 1.328 167 K CA -0.677 55.548 56.287 -0.104 0.000 1.154 167 K CB 1.008 33.470 32.500 -0.064 0.000 1.409 167 K HN 0.229 nan 8.250 nan 0.000 0.464 168 P HA -0.004 nan 4.420 nan 0.000 0.309 168 P C 0.794 178.102 177.300 0.013 0.000 1.423 168 P CA 0.199 63.299 63.100 0.000 0.000 0.814 168 P CB 0.233 31.952 31.700 0.032 0.000 1.900 169 V N -0.850 119.080 119.914 0.027 0.000 0.685 169 V HA -0.430 3.690 4.120 0.000 0.000 0.092 169 V C 2.154 178.264 176.094 0.027 0.000 0.867 169 V CA 2.805 65.120 62.300 0.026 0.000 3.115 169 V CB -2.534 29.301 31.823 0.019 0.000 0.242 169 V HN 0.703 nan 8.190 nan 0.000 0.183 170 D N -0.166 120.247 120.400 0.021 0.000 2.708 170 D HA -0.253 4.387 4.640 0.000 0.000 0.217 170 D C 1.743 178.070 176.300 0.046 0.000 1.094 170 D CA 2.940 56.956 54.000 0.026 0.000 0.941 170 D CB -0.458 40.354 40.800 0.021 0.000 1.220 170 D HN 0.648 nan 8.370 nan 0.000 0.495 171 I N 0.085 120.689 120.570 0.056 0.000 2.141 171 I HA -0.360 3.810 4.170 0.000 0.000 0.243 171 I C 2.436 178.623 176.117 0.117 0.000 1.035 171 I CA 1.817 63.176 61.300 0.100 0.000 1.302 171 I CB -0.679 37.356 38.000 0.059 0.000 1.006 171 I HN 0.160 nan 8.210 nan 0.000 0.413 172 V N 1.245 121.205 119.914 0.077 0.000 2.221 172 V HA -0.397 3.723 4.120 0.000 0.000 0.244 172 V C 2.318 178.447 176.094 0.058 0.000 1.043 172 V CA 2.454 64.797 62.300 0.071 0.000 0.996 172 V CB -1.202 30.651 31.823 0.050 0.000 0.636 172 V HN 0.528 nan 8.190 nan 0.000 0.454 173 N N 0.383 119.104 118.700 0.035 0.000 2.103 173 N HA -0.313 4.427 4.740 0.000 0.000 0.200 173 N C 1.738 177.255 175.510 0.012 0.000 1.016 173 N CA 2.293 55.353 53.050 0.016 0.000 0.890 173 N CB -1.072 37.421 38.487 0.011 0.000 1.075 173 N HN 0.556 nan 8.380 nan 0.000 0.506 174 A N 1.234 124.072 122.820 0.029 0.000 1.912 174 A HA -0.180 4.140 4.320 0.000 0.000 0.217 174 A C 2.218 179.788 177.584 -0.023 0.000 1.309 174 A CA 3.338 55.386 52.037 0.018 0.000 0.726 174 A CB -1.610 17.448 19.000 0.097 0.000 0.840 174 A HN 0.514 nan 8.150 nan 0.000 0.473 175 A N -0.734 122.115 122.820 0.048 0.000 2.631 175 A HA -0.125 4.195 4.320 0.000 0.000 0.219 175 A C 1.883 179.445 177.584 -0.037 0.000 1.306 175 A CA 2.752 54.795 52.037 0.010 0.000 1.012 175 A CB -1.456 17.647 19.000 0.172 0.000 0.726 175 A HN 1.812 nan 8.150 nan 0.000 0.541 176 L N -1.038 120.191 121.223 0.009 0.000 3.805 176 L HA -0.425 3.915 4.340 0.000 0.000 0.076 176 L C 2.086 178.936 176.870 -0.032 0.000 3.610 176 L CA 3.347 58.185 54.840 -0.003 0.000 1.426 176 L CB -1.182 40.875 42.059 -0.004 0.000 3.028 176 L HN 0.666 nan 8.230 nan 0.000 0.661 177 K N -0.579 119.792 120.400 -0.048 0.000 2.334 177 K HA -0.310 4.010 4.320 0.000 0.000 0.204 177 K C 1.733 178.263 176.600 -0.116 0.000 1.043 177 K CA 1.854 58.093 56.287 -0.080 0.000 0.933 177 K CB -0.357 32.095 32.500 -0.081 0.000 0.734 177 K HN 0.665 nan 8.250 nan 0.000 0.479 178 E N 0.646 120.776 120.200 -0.117 0.000 1.983 178 E HA -0.271 4.079 4.350 0.000 0.000 0.208 178 E C 2.002 178.563 176.600 -0.066 0.000 1.006 178 E CA 1.401 57.716 56.400 -0.142 0.000 0.872 178 E CB -0.203 29.363 29.700 -0.224 0.000 0.806 178 E HN 0.265 nan 8.360 nan 0.000 0.510 179 A N 1.322 124.183 122.820 0.070 0.000 1.929 179 A HA -0.375 3.945 4.320 0.000 0.000 0.221 179 A C 2.165 179.845 177.584 0.160 0.000 1.211 179 A CA 2.689 54.996 52.037 0.451 0.000 0.657 179 A CB -0.980 18.226 19.000 0.343 0.000 0.827 179 A HN 0.458 nan 8.150 nan 0.000 0.462 180 K N -0.956 119.447 120.400 0.005 0.000 2.001 180 K HA -0.215 4.105 4.320 0.000 0.000 0.214 180 K C 1.935 178.261 176.600 -0.457 0.000 1.050 180 K CA 1.900 58.109 56.287 -0.130 0.000 0.934 180 K CB -0.408 32.032 32.500 -0.101 0.000 0.718 180 K HN 0.353 nan 8.250 nan 0.000 0.443 181 L N 1.698 122.663 121.223 -0.431 0.000 2.081 181 L HA -0.192 4.149 4.340 0.000 0.000 0.212 181 L C 1.606 177.955 176.870 -0.868 0.000 1.080 181 L CA 1.894 56.360 54.840 -0.624 0.000 0.754 181 L CB -0.216 41.644 42.059 -0.331 0.000 0.893 181 L HN 0.148 nan 8.230 nan 0.000 0.433 182 K N -1.379 118.697 120.400 -0.540 0.000 2.426 182 K HA 0.058 4.378 4.320 0.000 0.000 0.193 182 K C -0.160 176.181 176.600 -0.431 0.000 1.028 182 K CA 0.319 56.323 56.287 -0.471 0.000 1.047 182 K CB 0.075 32.273 32.500 -0.504 0.000 0.821 182 K HN 0.225 nan 8.250 nan 0.000 0.513 183 F N -0.716 119.076 119.950 -0.263 0.000 3.040 183 F HA -0.279 4.248 4.527 0.000 0.000 0.298 183 F C 0.010 175.696 175.800 -0.191 0.000 0.948 183 F CA -0.234 57.658 58.000 -0.180 0.000 1.022 183 F CB -2.737 36.169 39.000 -0.156 0.000 1.023 183 F HN 0.052 nan 8.300 nan 0.000 0.742 184 Y N 0.166 120.516 120.300 0.084 0.000 2.330 184 Y HA 0.198 4.748 4.550 0.000 0.000 0.387 184 Y C 1.672 177.606 175.900 0.056 0.000 1.365 184 Y CA 0.095 58.232 58.100 0.061 0.000 1.828 184 Y CB 0.225 38.699 38.460 0.024 0.000 1.696 184 Y HN -0.037 nan 8.280 nan 0.000 0.616 185 D N -1.257 119.289 120.400 0.243 0.000 2.597 185 D HA 0.155 4.795 4.640 0.000 0.000 0.261 185 D C -0.860 175.488 176.300 0.081 0.000 1.023 185 D CA 0.722 54.795 54.000 0.122 0.000 0.927 185 D CB 0.479 41.330 40.800 0.085 0.000 1.168 185 D HN 0.090 nan 8.370 nan 0.000 0.491 186 V N 1.681 121.638 119.914 0.072 0.000 2.668 186 V HA 0.353 4.473 4.120 0.000 0.000 0.304 186 V C -1.181 174.933 176.094 0.032 0.000 1.071 186 V CA -0.924 61.402 62.300 0.043 0.000 0.894 186 V CB 2.737 34.574 31.823 0.023 0.000 1.008 186 V HN -0.036 nan 8.190 nan 0.000 0.425 187 L N 5.869 127.116 121.223 0.039 0.000 2.325 187 L HA 0.768 5.108 4.340 0.000 0.000 0.278 187 L C -1.037 175.861 176.870 0.047 0.000 1.023 187 L CA -0.093 54.767 54.840 0.034 0.000 0.811 187 L CB 1.582 43.663 42.059 0.037 0.000 1.249 187 L HN 0.586 nan 8.230 nan 0.000 0.431 188 L N 5.427 126.678 121.223 0.048 0.000 2.385 188 L HA 0.739 5.079 4.340 0.000 0.000 0.273 188 L C -1.345 175.561 176.870 0.060 0.000 0.990 188 L CA -0.870 54.006 54.840 0.059 0.000 0.821 188 L CB 2.131 44.225 42.059 0.057 0.000 1.279 188 L HN 0.353 nan 8.230 nan 0.000 0.412 189 V N 0.192 120.145 119.914 0.064 0.000 2.555 189 V HA 0.191 4.311 4.120 0.000 0.000 0.283 189 V C -0.787 175.345 176.094 0.063 0.000 1.020 189 V CA -0.691 61.647 62.300 0.064 0.000 0.883 189 V CB 1.603 33.466 31.823 0.067 0.000 1.030 189 V HN 0.715 nan 8.190 nan 0.000 0.448 190 D N 2.917 123.349 120.400 0.052 0.000 2.389 190 D HA 0.534 5.174 4.640 0.000 0.000 0.247 190 D C 0.080 176.409 176.300 0.048 0.000 1.128 190 D CA 0.785 54.814 54.000 0.048 0.000 0.884 190 D CB 1.671 42.488 40.800 0.029 0.000 1.194 190 D HN 0.711 nan 8.370 nan 0.000 0.441 191 T N 1.136 115.719 114.554 0.047 0.000 2.778 191 T HA 0.831 5.181 4.350 0.000 0.000 0.293 191 T C -1.504 173.200 174.700 0.006 0.000 1.144 191 T CA 0.206 62.335 62.100 0.048 0.000 1.010 191 T CB 0.961 69.866 68.868 0.062 0.000 1.325 191 T HN 0.745 nan 8.240 nan 0.000 0.515 192 A N -0.314 122.509 122.820 0.004 0.000 2.526 192 A HA 0.843 5.163 4.320 0.000 0.000 0.306 192 A C -0.472 176.995 177.584 -0.196 0.000 1.088 192 A CA -0.178 51.791 52.037 -0.114 0.000 0.600 192 A CB 0.360 19.276 19.000 -0.141 0.000 1.423 192 A HN 1.758 nan 8.150 nan 0.000 0.582 193 G N -1.181 107.315 108.800 -0.508 0.000 2.632 193 G HA2 0.541 4.501 3.960 0.000 0.000 0.292 193 G HA3 0.541 4.501 3.960 0.000 0.000 0.292 193 G C -0.111 174.208 174.900 -0.969 0.000 1.465 193 G CA 0.034 44.551 45.100 -0.973 0.000 0.824 193 G HN 1.400 nan 8.290 nan 0.000 0.509 194 R N 0.359 120.200 120.500 -1.099 0.000 2.325 194 R HA 0.199 4.540 4.340 0.000 0.000 0.214 194 R C -0.068 175.980 176.300 -0.419 0.000 0.961 194 R CA -0.233 55.520 56.100 -0.578 0.000 1.086 194 R CB -0.323 29.850 30.300 -0.212 0.000 1.037 194 R HN 0.277 nan 8.270 nan 0.000 0.493 195 L N 2.241 123.250 121.223 -0.356 0.000 2.367 195 L HA 0.114 4.454 4.340 0.000 0.000 0.275 195 L C 1.072 177.799 176.870 -0.237 0.000 1.129 195 L CA -0.565 54.130 54.840 -0.241 0.000 0.839 195 L CB 0.846 42.822 42.059 -0.138 0.000 1.133 195 L HN 0.241 nan 8.230 nan 0.000 0.453 196 H N 2.296 121.325 119.070 -0.068 0.000 2.563 196 H HA 0.098 4.654 4.556 0.000 0.000 0.272 196 H C -0.032 175.259 175.328 -0.061 0.000 1.005 196 H CA 0.286 56.296 56.048 -0.063 0.000 1.171 196 H CB 0.163 29.900 29.762 -0.043 0.000 1.351 196 H HN 0.224 nan 8.280 nan 0.000 0.602 197 V N 0.875 120.817 119.914 0.046 0.000 2.715 197 V HA 0.045 4.165 4.120 0.000 0.000 0.310 197 V C 0.714 176.783 176.094 -0.042 0.000 1.054 197 V CA -0.670 61.634 62.300 0.007 0.000 0.928 197 V CB 2.492 34.321 31.823 0.011 0.000 1.007 197 V HN 0.045 nan 8.190 nan 0.000 0.437 198 D N 0.963 121.335 120.400 -0.046 0.000 2.277 198 D HA -0.050 4.590 4.640 0.000 0.000 0.208 198 D C 1.737 177.994 176.300 -0.070 0.000 0.962 198 D CA 0.910 54.862 54.000 -0.081 0.000 0.865 198 D CB 0.405 41.165 40.800 -0.067 0.000 0.939 198 D HN 0.705 nan 8.370 nan 0.000 0.510 199 E N 0.524 120.698 120.200 -0.044 0.000 2.158 199 E HA -0.008 4.342 4.350 0.000 0.000 0.191 199 E C 2.015 178.590 176.600 -0.041 0.000 0.982 199 E CA 0.625 57.009 56.400 -0.026 0.000 0.823 199 E CB 0.113 29.810 29.700 -0.006 0.000 0.766 199 E HN 0.154 nan 8.360 nan 0.000 0.468 200 A N 1.805 124.596 122.820 -0.049 0.000 1.898 200 A HA -0.170 4.150 4.320 0.000 0.000 0.216 200 A C 2.118 179.648 177.584 -0.090 0.000 1.181 200 A CA 0.981 52.985 52.037 -0.055 0.000 0.620 200 A CB -0.408 18.558 19.000 -0.055 0.000 0.819 200 A HN 0.187 nan 8.150 nan 0.000 0.442 201 M N -0.243 119.278 119.600 -0.132 0.000 2.399 201 M HA -0.254 4.226 4.480 0.000 0.000 0.263 201 M C 2.262 178.455 176.300 -0.178 0.000 1.067 201 M CA 2.849 58.034 55.300 -0.192 0.000 1.084 201 M CB -0.836 31.615 32.600 -0.248 0.000 1.252 201 M HN 0.561 nan 8.290 nan 0.000 0.454 202 M N -0.002 119.486 119.600 -0.187 0.000 2.089 202 M HA -0.304 4.176 4.480 0.000 0.000 0.257 202 M C 1.583 177.854 176.300 -0.048 0.000 1.071 202 M CA 2.799 58.021 55.300 -0.130 0.000 1.096 202 M CB -0.687 31.878 32.600 -0.058 0.000 1.330 202 M HN 0.446 nan 8.290 nan 0.000 0.403 203 D N -0.220 120.158 120.400 -0.038 0.000 2.191 203 D HA -0.240 4.400 4.640 0.000 0.000 0.195 203 D C 1.561 177.858 176.300 -0.004 0.000 1.003 203 D CA 2.208 56.201 54.000 -0.012 0.000 0.867 203 D CB 0.013 40.803 40.800 -0.016 0.000 0.926 203 D HN 0.636 nan 8.370 nan 0.000 0.450 204 E N -0.543 119.642 120.200 -0.025 0.000 2.008 204 E HA -0.113 4.237 4.350 0.000 0.000 0.191 204 E C 2.208 178.821 176.600 0.021 0.000 0.986 204 E CA 0.599 56.998 56.400 -0.002 0.000 0.807 204 E CB -0.195 29.490 29.700 -0.025 0.000 0.766 204 E HN 0.259 nan 8.360 nan 0.000 0.450 205 I N 2.122 122.692 120.570 0.001 0.000 2.367 205 I HA -0.344 3.826 4.170 0.000 0.000 0.256 205 I C 1.961 178.140 176.117 0.104 0.000 1.132 205 I CA 1.457 62.791 61.300 0.056 0.000 1.397 205 I CB -0.211 37.821 38.000 0.054 0.000 1.074 205 I HN 0.052 nan 8.210 nan 0.000 0.435 206 K N 0.092 120.534 120.400 0.070 0.000 1.974 206 K HA -0.354 3.966 4.320 0.000 0.000 0.231 206 K C 2.118 178.784 176.600 0.110 0.000 1.035 206 K CA 2.545 58.880 56.287 0.080 0.000 1.044 206 K CB -0.609 31.921 32.500 0.051 0.000 0.738 206 K HN 0.516 nan 8.250 nan 0.000 0.447 207 Q N 0.173 120.020 119.800 0.079 0.000 1.954 207 Q HA -0.259 4.081 4.340 0.000 0.000 0.215 207 Q C 1.946 178.000 176.000 0.089 0.000 1.026 207 Q CA 3.184 59.031 55.803 0.073 0.000 0.881 207 Q CB -0.477 28.293 28.738 0.053 0.000 0.977 207 Q HN 0.368 nan 8.270 nan 0.000 0.416 208 V N 1.122 121.086 119.914 0.083 0.000 2.258 208 V HA -0.442 3.678 4.120 0.000 0.000 0.259 208 V C 2.415 178.570 176.094 0.102 0.000 1.076 208 V CA 2.609 64.960 62.300 0.086 0.000 1.084 208 V CB -1.282 30.597 31.823 0.093 0.000 0.706 208 V HN 0.638 nan 8.190 nan 0.000 0.461 209 H N 0.378 119.478 119.070 0.049 0.000 2.267 209 H HA -0.008 4.548 4.556 0.000 0.000 0.302 209 H C 1.528 176.881 175.328 0.042 0.000 1.056 209 H CA 1.556 57.634 56.048 0.051 0.000 1.269 209 H CB -0.362 29.437 29.762 0.062 0.000 1.385 209 H HN 0.467 nan 8.280 nan 0.000 0.501 210 A N 0.538 123.522 122.820 0.274 0.000 2.981 210 A HA 0.264 4.584 4.320 0.000 0.000 0.280 210 A C 1.071 178.700 177.584 0.075 0.000 1.797 210 A CA 1.046 53.189 52.037 0.177 0.000 1.456 210 A CB -0.468 18.646 19.000 0.191 0.000 1.057 210 A HN 0.542 nan 8.150 nan 0.000 0.602 211 S N 0.499 116.211 115.700 0.021 0.000 1.962 211 S HA 0.015 4.485 4.470 0.000 0.000 0.193 211 S C 1.128 175.720 174.600 -0.014 0.000 0.756 211 S CA 0.594 58.802 58.200 0.014 0.000 1.439 211 S CB -0.744 62.472 63.200 0.026 0.000 0.887 211 S HN 0.400 nan 8.310 nan 0.000 0.347 212 I N 1.807 122.351 120.570 -0.045 0.000 2.368 212 I HA 0.274 4.444 4.170 0.000 0.000 0.238 212 I C -0.042 176.018 176.117 -0.095 0.000 1.076 212 I CA 0.652 61.914 61.300 -0.063 0.000 1.397 212 I CB -0.065 37.892 38.000 -0.071 0.000 1.141 212 I HN 0.333 nan 8.210 nan 0.000 0.430 213 N N 0.248 118.832 118.700 -0.193 0.000 3.222 213 N HA -0.061 4.679 4.740 0.000 0.000 0.251 213 N C -2.451 172.939 175.510 -0.200 0.000 1.091 213 N CA 0.014 52.943 53.050 -0.201 0.000 0.670 213 N CB -1.615 36.824 38.487 -0.079 0.000 1.076 213 N HN 0.259 nan 8.380 nan 0.000 0.577 214 P HA 0.204 nan 4.420 nan 0.000 0.275 214 P C 0.886 178.150 177.300 -0.059 0.000 1.228 214 P CA -0.379 62.626 63.100 -0.159 0.000 0.786 214 P CB 1.386 32.996 31.700 -0.150 0.000 0.927 215 V N 1.831 121.746 119.914 0.002 0.000 2.403 215 V HA 0.014 4.134 4.120 0.000 0.000 0.239 215 V C 1.042 177.173 176.094 0.062 0.000 1.041 215 V CA 1.431 63.752 62.300 0.035 0.000 1.051 215 V CB -0.640 31.199 31.823 0.027 0.000 0.704 215 V HN 0.554 nan 8.190 nan 0.000 0.472 216 E N 0.309 120.545 120.200 0.060 0.000 2.151 216 E HA 0.493 4.843 4.350 0.000 0.000 0.275 216 E C -0.981 175.668 176.600 0.081 0.000 0.936 216 E CA -0.123 56.319 56.400 0.070 0.000 0.777 216 E CB 1.728 31.471 29.700 0.072 0.000 1.108 216 E HN 0.256 nan 8.360 nan 0.000 0.401 217 T N 3.422 118.024 114.554 0.080 0.000 2.876 217 T HA 0.602 4.952 4.350 0.000 0.000 0.289 217 T C -0.672 174.028 174.700 -0.002 0.000 1.014 217 T CA -0.770 61.367 62.100 0.061 0.000 0.986 217 T CB 0.733 69.653 68.868 0.087 0.000 1.021 217 T HN 0.418 nan 8.240 nan 0.000 0.458 218 L N -0.375 120.842 121.223 -0.010 0.000 2.434 218 L HA 0.883 5.223 4.340 0.000 0.000 0.260 218 L C -1.708 175.236 176.870 0.124 0.000 0.983 218 L CA -1.115 53.727 54.840 0.004 0.000 0.820 218 L CB 1.495 43.616 42.059 0.103 0.000 1.361 218 L HN 0.350 nan 8.230 nan 0.000 0.410 219 F N 1.479 121.466 119.950 0.062 0.000 2.572 219 F HA 0.918 5.445 4.527 0.000 0.000 0.342 219 F C 0.407 176.230 175.800 0.039 0.000 1.064 219 F CA -0.934 57.055 58.000 -0.018 0.000 1.008 219 F CB 2.177 41.134 39.000 -0.071 0.000 1.303 219 F HN 0.572 nan 8.300 nan 0.000 0.492 220 V N -1.130 118.913 119.914 0.216 0.000 3.232 220 V HA 0.928 5.048 4.120 0.000 0.000 0.303 220 V C -1.571 174.564 176.094 0.067 0.000 1.311 220 V CA -1.026 61.349 62.300 0.124 0.000 1.061 220 V CB 1.450 33.331 31.823 0.097 0.000 1.085 220 V HN 0.779 nan 8.190 nan 0.000 0.447 221 V N 0.260 120.198 119.914 0.041 0.000 3.177 221 V HA 0.596 4.716 4.120 0.000 0.000 0.287 221 V C -2.025 174.070 176.094 0.002 0.000 1.465 221 V CA -0.067 62.241 62.300 0.014 0.000 1.020 221 V CB 2.083 33.915 31.823 0.015 0.000 1.152 221 V HN 1.378 nan 8.190 nan 0.000 0.448 222 D N 3.546 123.942 120.400 -0.007 0.000 2.210 222 D HA 0.607 5.247 4.640 0.000 0.000 0.249 222 D C 0.966 177.256 176.300 -0.017 0.000 1.062 222 D CA 0.349 54.342 54.000 -0.012 0.000 0.891 222 D CB 2.202 42.995 40.800 -0.012 0.000 1.186 222 D HN 0.856 nan 8.370 nan 0.000 0.432 223 A N 4.385 127.192 122.820 -0.022 0.000 2.234 223 A HA -0.179 4.141 4.320 0.000 0.000 0.216 223 A C 2.078 179.649 177.584 -0.022 0.000 1.167 223 A CA 1.137 53.157 52.037 -0.028 0.000 0.698 223 A CB -0.829 18.151 19.000 -0.035 0.000 0.779 223 A HN 0.808 nan 8.150 nan 0.000 0.475 224 M N -0.566 119.023 119.600 -0.017 0.000 2.089 224 M HA -0.205 4.275 4.480 0.000 0.000 0.257 224 M C 1.947 178.238 176.300 -0.015 0.000 1.071 224 M CA 2.500 57.791 55.300 -0.015 0.000 1.096 224 M CB -0.361 32.231 32.600 -0.014 0.000 1.330 224 M HN 0.412 nan 8.290 nan 0.000 0.403 225 T N 0.219 114.764 114.554 -0.016 0.000 2.851 225 T HA 0.197 4.547 4.350 0.000 0.000 0.262 225 T C 1.093 175.783 174.700 -0.015 0.000 1.043 225 T CA 0.908 62.999 62.100 -0.015 0.000 1.140 225 T CB -0.641 68.219 68.868 -0.014 0.000 0.872 225 T HN 0.811 nan 8.240 nan 0.000 0.446 226 G N 1.623 110.412 108.800 -0.019 0.000 2.601 226 G HA2 -0.357 3.603 3.960 0.000 0.000 0.252 226 G HA3 -0.357 3.603 3.960 0.000 0.000 0.252 226 G C 0.809 175.697 174.900 -0.020 0.000 1.294 226 G CA 0.533 45.619 45.100 -0.023 0.000 0.912 226 G HN 0.511 nan 8.290 nan 0.000 0.574 227 Q N -0.833 118.954 119.800 -0.022 0.000 2.224 227 Q HA -0.280 4.060 4.340 0.000 0.000 0.213 227 Q C 1.723 177.718 176.000 -0.008 0.000 0.998 227 Q CA 2.668 58.462 55.803 -0.016 0.000 0.895 227 Q CB -0.481 28.247 28.738 -0.016 0.000 0.926 227 Q HN 0.649 nan 8.270 nan 0.000 0.417 228 D N 1.687 122.082 120.400 -0.008 0.000 2.137 228 D HA -0.229 4.411 4.640 0.000 0.000 0.189 228 D C 2.052 178.351 176.300 -0.001 0.000 0.998 228 D CA 2.046 56.043 54.000 -0.005 0.000 0.839 228 D CB -0.771 40.025 40.800 -0.007 0.000 0.962 228 D HN 0.457 nan 8.370 nan 0.000 0.446 229 A N 1.583 124.402 122.820 -0.002 0.000 1.920 229 A HA -0.306 4.014 4.320 0.000 0.000 0.229 229 A C 2.123 179.718 177.584 0.019 0.000 1.516 229 A CA 4.034 56.075 52.037 0.007 0.000 0.714 229 A CB -1.437 17.566 19.000 0.006 0.000 0.845 229 A HN 0.444 nan 8.150 nan 0.000 0.493 230 A N -0.507 122.321 122.820 0.014 0.000 2.557 230 A HA -0.516 3.804 4.320 0.000 0.000 0.260 230 A C 1.742 179.344 177.584 0.032 0.000 2.292 230 A CA 3.742 55.790 52.037 0.017 0.000 1.035 230 A CB -1.817 17.188 19.000 0.008 0.000 0.477 230 A HN 1.159 nan 8.150 nan 0.000 0.426 231 N N -1.807 116.907 118.700 0.023 0.000 2.106 231 N HA -0.273 4.467 4.740 0.000 0.000 0.168 231 N C 1.634 177.175 175.510 0.053 0.000 0.802 231 N CA 3.755 56.823 53.050 0.029 0.000 0.873 231 N CB -1.010 37.487 38.487 0.017 0.000 0.986 231 N HN 0.713 nan 8.380 nan 0.000 1.000 232 T N 0.072 114.652 114.554 0.043 0.000 2.397 232 T HA -0.352 3.998 4.350 0.000 0.000 0.236 232 T C 1.710 176.490 174.700 0.133 0.000 1.393 232 T CA 2.857 64.986 62.100 0.047 0.000 1.148 232 T CB -1.377 67.501 68.868 0.017 0.000 0.853 232 T HN 0.617 nan 8.240 nan 0.000 0.419 233 A N 1.616 124.544 122.820 0.180 0.000 1.870 233 A HA -0.300 4.020 4.320 0.000 0.000 0.219 233 A C 2.095 179.861 177.584 0.303 0.000 1.224 233 A CA 2.974 55.224 52.037 0.356 0.000 0.650 233 A CB -1.070 18.074 19.000 0.240 0.000 0.836 233 A HN 0.654 nan 8.150 nan 0.000 0.454 234 K N -0.241 120.236 120.400 0.127 0.000 1.987 234 K HA -0.221 4.099 4.320 0.000 0.000 0.232 234 K C 0.982 177.636 176.600 0.090 0.000 1.034 234 K CA 1.637 57.955 56.287 0.051 0.000 1.013 234 K CB -0.696 31.822 32.500 0.030 0.000 0.736 234 K HN 0.560 nan 8.250 nan 0.000 0.446 235 A N 0.624 123.514 122.820 0.117 0.000 2.512 235 A HA 0.177 4.498 4.320 0.000 0.000 0.278 235 A C 0.265 178.039 177.584 0.316 0.000 1.128 235 A CA 0.887 53.008 52.037 0.140 0.000 0.818 235 A CB -0.894 18.165 19.000 0.097 0.000 1.044 235 A HN 0.746 nan 8.150 nan 0.000 0.526 236 F N 1.752 121.748 119.950 0.076 0.000 1.820 236 F HA -0.198 4.329 4.527 0.000 0.000 0.568 236 F C 0.776 176.595 175.800 0.032 0.000 0.540 236 F CA 0.717 58.793 58.000 0.127 0.000 2.107 236 F CB -1.229 37.988 39.000 0.362 0.000 2.943 236 F HN 0.437 nan 8.300 nan 0.000 0.240 237 N N 1.955 120.345 118.700 -0.516 0.000 2.247 237 N HA -0.158 4.582 4.740 0.000 0.000 0.189 237 N C 1.433 176.740 175.510 -0.339 0.000 1.009 237 N CA 1.980 54.640 53.050 -0.651 0.000 0.872 237 N CB -0.307 37.964 38.487 -0.360 0.000 0.980 237 N HN 0.753 nan 8.380 nan 0.000 0.436 238 E N 0.213 120.326 120.200 -0.145 0.000 2.060 238 E HA 0.070 4.420 4.350 0.000 0.000 0.189 238 E C 2.048 178.644 176.600 -0.007 0.000 0.974 238 E CA 0.685 57.052 56.400 -0.056 0.000 0.808 238 E CB -0.085 29.611 29.700 -0.007 0.000 0.768 238 E HN 0.300 nan 8.360 nan 0.000 0.453 239 A N 1.300 124.182 122.820 0.102 0.000 1.849 239 A HA -0.135 4.185 4.320 0.000 0.000 0.217 239 A C 1.123 178.753 177.584 0.078 0.000 1.202 239 A CA 1.156 53.289 52.037 0.161 0.000 0.629 239 A CB -0.248 18.973 19.000 0.367 0.000 0.834 239 A HN 0.216 nan 8.150 nan 0.000 0.447 240 L N -1.688 119.592 121.223 0.094 0.000 2.482 240 L HA 0.537 4.877 4.340 0.000 0.000 0.269 240 L C -2.580 174.115 176.870 -0.292 0.000 0.967 240 L CA -1.763 53.050 54.840 -0.045 0.000 0.851 240 L CB 2.039 44.144 42.059 0.077 0.000 1.242 240 L HN -0.079 nan 8.230 nan 0.000 0.404 241 P HA 0.035 nan 4.420 nan 0.000 0.217 241 P C 1.577 178.743 177.300 -0.223 0.000 1.154 241 P CA 1.067 64.018 63.100 -0.249 0.000 0.841 241 P CB 0.248 31.861 31.700 -0.146 0.000 0.788 242 L N -0.717 120.427 121.223 -0.132 0.000 2.447 242 L HA -0.088 4.252 4.340 0.000 0.000 0.225 242 L C 0.699 177.510 176.870 -0.099 0.000 1.148 242 L CA 0.810 55.602 54.840 -0.080 0.000 0.808 242 L CB -1.705 40.344 42.059 -0.018 0.000 0.928 242 L HN 0.107 nan 8.230 nan 0.000 0.448 243 T N -0.725 113.712 114.554 -0.195 0.000 2.734 243 T HA 0.292 4.642 4.350 0.000 0.000 0.269 243 T C 0.460 175.043 174.700 -0.196 0.000 0.964 243 T CA -0.176 61.820 62.100 -0.175 0.000 1.226 243 T CB 0.304 68.524 68.868 -1.080 0.000 0.910 243 T HN 0.247 nan 8.240 nan 0.000 0.534 244 G N 1.927 110.693 108.800 -0.058 0.000 2.471 244 G HA2 0.750 4.710 3.960 0.000 0.000 0.332 244 G HA3 0.750 4.710 3.960 0.000 0.000 0.332 244 G C -0.411 174.492 174.900 0.006 0.000 1.176 244 G CA -0.447 44.621 45.100 -0.053 0.000 0.949 244 G HN 1.402 nan 8.290 nan 0.000 0.488 245 V N -2.513 117.398 119.914 -0.006 0.000 3.130 245 V HA 0.896 5.016 4.120 0.000 0.000 0.308 245 V C -0.346 175.739 176.094 -0.015 0.000 1.413 245 V CA -0.383 61.944 62.300 0.045 0.000 1.053 245 V CB 1.139 33.036 31.823 0.122 0.000 1.075 245 V HN 1.587 nan 8.190 nan 0.000 0.465 246 V N -1.798 118.137 119.914 0.034 0.000 3.206 246 V HA 0.754 4.874 4.120 0.000 0.000 0.305 246 V C -1.199 174.902 176.094 0.012 0.000 1.257 246 V CA -0.966 61.343 62.300 0.016 0.000 1.057 246 V CB 1.989 33.903 31.823 0.152 0.000 1.075 246 V HN 0.967 nan 8.190 nan 0.000 0.443 247 L N 2.616 123.827 121.223 -0.020 0.000 2.316 247 L HA 0.568 4.908 4.340 0.000 0.000 0.280 247 L C 0.750 177.618 176.870 -0.003 0.000 1.006 247 L CA -0.389 54.439 54.840 -0.020 0.000 0.836 247 L CB 1.794 43.816 42.059 -0.062 0.000 1.221 247 L HN 1.054 nan 8.230 nan 0.000 0.418 248 T N 0.705 115.264 114.554 0.008 0.000 2.906 248 T HA 0.119 4.469 4.350 0.000 0.000 0.320 248 T C 0.220 174.917 174.700 -0.005 0.000 1.088 248 T CA -0.375 61.729 62.100 0.007 0.000 1.120 248 T CB 0.356 69.227 68.868 0.006 0.000 1.000 248 T HN 0.598 nan 8.240 nan 0.000 0.550 249 K N 1.098 121.496 120.400 -0.004 0.000 6.011 249 K HA -0.133 4.187 4.320 0.000 0.000 0.669 249 K C 0.359 176.953 176.600 -0.011 0.000 2.113 249 K CA 0.371 56.653 56.287 -0.008 0.000 1.547 249 K CB -0.567 31.928 32.500 -0.008 0.000 1.839 249 K HN 0.508 nan 8.250 nan 0.000 0.287 250 V N 1.870 121.779 119.914 -0.009 0.000 2.735 250 V HA -0.089 4.031 4.120 0.000 0.000 0.234 250 V C 1.245 177.337 176.094 -0.004 0.000 1.121 250 V CA 1.191 63.485 62.300 -0.010 0.000 1.160 250 V CB -0.010 31.809 31.823 -0.006 0.000 0.908 250 V HN 0.681 nan 8.190 nan 0.000 0.495 251 D N 1.487 121.887 120.400 -0.000 0.000 2.392 251 D HA 0.002 4.642 4.640 0.000 0.000 0.228 251 D C 1.417 177.717 176.300 -0.000 0.000 1.003 251 D CA 1.011 55.012 54.000 0.003 0.000 0.917 251 D CB -0.265 40.537 40.800 0.003 0.000 0.890 251 D HN 0.464 nan 8.370 nan 0.000 0.532 252 G N -0.109 108.689 108.800 -0.004 0.000 3.882 252 G HA2 0.239 4.199 3.960 0.000 0.000 0.283 252 G HA3 0.239 4.199 3.960 0.000 0.000 0.283 252 G C 0.053 174.949 174.900 -0.007 0.000 1.283 252 G CA -0.261 44.836 45.100 -0.005 0.000 1.402 252 G HN -0.002 nan 8.290 nan 0.000 0.618 253 D N -1.079 119.318 120.400 -0.005 0.000 2.192 253 D HA 0.308 4.948 4.640 0.000 0.000 0.054 253 D C 1.139 177.438 176.300 -0.002 0.000 1.440 253 D CA 1.210 55.206 54.000 -0.006 0.000 1.003 253 D CB -0.418 40.375 40.800 -0.011 0.000 2.941 253 D HN 0.683 nan 8.370 nan 0.000 0.201 254 A N -0.702 122.117 122.820 -0.001 0.000 2.828 254 A HA -0.018 4.302 4.320 0.000 0.000 0.211 254 A C 1.441 179.027 177.584 0.004 0.000 2.598 254 A CA 0.833 52.873 52.037 0.005 0.000 1.695 254 A CB -1.104 17.899 19.000 0.006 0.000 0.229 254 A HN 0.243 nan 8.150 nan 0.000 0.547 255 R N 0.059 120.555 120.500 -0.006 0.000 2.075 255 R HA 0.351 4.691 4.340 0.000 0.000 0.220 255 R C 2.115 178.398 176.300 -0.028 0.000 1.118 255 R CA 1.102 57.194 56.100 -0.013 0.000 0.986 255 R CB -0.357 29.933 30.300 -0.015 0.000 0.884 255 R HN 1.163 nan 8.270 nan 0.000 0.439 256 G N 0.727 109.505 108.800 -0.036 0.000 2.684 256 G HA2 -0.463 3.497 3.960 0.000 0.000 0.358 256 G HA3 -0.463 3.497 3.960 0.000 0.000 0.358 256 G C 1.096 175.946 174.900 -0.083 0.000 1.164 256 G CA 1.226 46.289 45.100 -0.061 0.000 0.935 256 G HN 0.562 nan 8.290 nan 0.000 0.574 257 G N 0.359 109.086 108.800 -0.121 0.000 3.869 257 G HA2 -0.032 3.928 3.960 0.000 0.000 0.260 257 G HA3 -0.032 3.928 3.960 0.000 0.000 0.260 257 G C 2.233 177.067 174.900 -0.110 0.000 0.870 257 G CA 3.261 48.271 45.100 -0.150 0.000 0.731 257 G HN 2.349 nan 8.290 nan 0.000 1.403 258 A N 0.077 122.848 122.820 -0.081 0.000 1.968 258 A HA -0.142 4.178 4.320 0.000 0.000 0.227 258 A C 2.945 180.497 177.584 -0.053 0.000 1.381 258 A CA 4.251 56.254 52.037 -0.056 0.000 0.697 258 A CB -1.434 17.544 19.000 -0.037 0.000 0.836 258 A HN 2.090 nan 8.150 nan 0.000 0.497 259 A N -0.112 122.675 122.820 -0.056 0.000 1.908 259 A HA -0.101 4.219 4.320 0.000 0.000 0.211 259 A C 2.108 179.653 177.584 -0.064 0.000 1.225 259 A CA 2.689 54.695 52.037 -0.052 0.000 0.689 259 A CB -1.280 17.686 19.000 -0.056 0.000 0.843 259 A HN 1.356 nan 8.150 nan 0.000 0.472 260 L N -0.690 120.475 121.223 -0.098 0.000 2.137 260 L HA -0.182 4.158 4.340 0.000 0.000 0.213 260 L C 2.184 178.999 176.870 -0.090 0.000 1.085 260 L CA 2.515 57.278 54.840 -0.129 0.000 0.760 260 L CB -1.696 40.251 42.059 -0.185 0.000 0.893 260 L HN 0.275 nan 8.230 nan 0.000 0.434 261 S N 0.890 116.538 115.700 -0.087 0.000 2.380 261 S HA -0.136 4.334 4.470 0.000 0.000 0.217 261 S C 1.992 176.594 174.600 0.003 0.000 1.036 261 S CA 1.523 59.687 58.200 -0.060 0.000 1.050 261 S CB -0.549 62.607 63.200 -0.073 0.000 1.016 261 S HN 0.359 nan 8.310 nan 0.000 0.419 262 I N 2.302 122.867 120.570 -0.009 0.000 2.132 262 I HA -0.318 3.852 4.170 0.000 0.000 0.238 262 I C 2.394 178.519 176.117 0.013 0.000 1.012 262 I CA 1.691 62.993 61.300 0.004 0.000 1.288 262 I CB -1.693 36.304 38.000 -0.004 0.000 0.997 262 I HN 0.323 nan 8.210 nan 0.000 0.402 263 R N -0.542 119.960 120.500 0.003 0.000 2.383 263 R HA -0.343 3.997 4.340 0.000 0.000 0.213 263 R C 2.154 178.463 176.300 0.015 0.000 1.056 263 R CA 2.404 58.503 56.100 -0.001 0.000 0.805 263 R CB -1.268 29.013 30.300 -0.031 0.000 0.844 263 R HN 0.473 nan 8.270 nan 0.000 0.417 264 H N 0.732 119.764 119.070 -0.064 0.000 2.291 264 H HA -0.211 4.345 4.556 0.000 0.000 0.275 264 H C 0.965 176.272 175.328 -0.034 0.000 1.115 264 H CA 2.323 58.344 56.048 -0.045 0.000 1.200 264 H CB -0.423 29.315 29.762 -0.041 0.000 1.444 264 H HN 0.210 nan 8.280 nan 0.000 0.576 265 I N 1.992 122.567 120.570 0.010 0.000 3.311 265 I HA -0.129 4.041 4.170 0.000 0.000 0.323 265 I C 0.908 176.976 176.117 -0.082 0.000 0.865 265 I CA 1.987 63.256 61.300 -0.051 0.000 2.600 265 I CB -2.356 35.665 38.000 0.035 0.000 1.596 265 I HN 0.733 nan 8.210 nan 0.000 1.194 266 T N -4.185 110.283 114.554 -0.143 0.000 3.419 266 T HA 0.208 4.558 4.350 0.000 0.000 0.291 266 T C 1.124 175.736 174.700 -0.148 0.000 0.865 266 T CA 0.357 62.391 62.100 -0.110 0.000 0.861 266 T CB 0.285 69.106 68.868 -0.079 0.000 1.229 266 T HN 0.467 nan 8.240 nan 0.000 0.727 267 G N 1.855 110.526 108.800 -0.216 0.000 2.176 267 G HA2 -0.269 3.691 3.960 0.000 0.000 0.253 267 G HA3 -0.269 3.691 3.960 0.000 0.000 0.253 267 G C 0.081 174.878 174.900 -0.171 0.000 0.979 267 G CA 0.362 45.337 45.100 -0.207 0.000 0.641 267 G HN 0.865 nan 8.290 nan 0.000 0.530 268 K N 1.469 121.776 120.400 -0.155 0.000 2.584 268 K HA 0.263 4.583 4.320 0.000 0.000 0.277 268 K C -2.240 174.307 176.600 -0.089 0.000 0.960 268 K CA 0.286 56.502 56.287 -0.119 0.000 0.975 268 K CB 0.423 32.881 32.500 -0.070 0.000 0.885 268 K HN 0.258 nan 8.250 nan 0.000 0.515 269 P HA 0.339 nan 4.420 nan 0.000 0.305 269 P C -1.265 176.001 177.300 -0.056 0.000 1.528 269 P CA -0.598 62.469 63.100 -0.054 0.000 1.157 269 P CB 1.226 32.876 31.700 -0.083 0.000 1.084 270 I N 2.935 123.480 120.570 -0.042 0.000 3.474 270 I HA 0.506 4.676 4.170 0.000 0.000 0.294 270 I C 1.633 177.706 176.117 -0.073 0.000 1.185 270 I CA -0.410 60.808 61.300 -0.136 0.000 1.003 270 I CB 1.091 38.829 38.000 -0.437 0.000 1.327 270 I HN 0.298 nan 8.210 nan 0.000 0.541 271 K N -0.151 120.114 120.400 -0.226 0.000 2.826 271 K HA 0.299 4.619 4.320 0.000 0.000 0.187 271 K C -0.753 175.470 176.600 -0.629 0.000 1.662 271 K CA 0.156 56.129 56.287 -0.524 0.000 1.307 271 K CB 0.729 32.577 32.500 -1.088 0.000 1.792 271 K HN 0.286 nan 8.250 nan 0.000 0.618 272 F N -0.696 119.313 119.950 0.098 0.000 3.012 272 F HA 0.435 4.962 4.527 0.000 0.000 0.346 272 F C 0.442 176.226 175.800 -0.027 0.000 1.239 272 F CA -0.960 57.074 58.000 0.056 0.000 1.028 272 F CB 0.487 39.477 39.000 -0.018 0.000 1.497 272 F HN -0.182 nan 8.300 nan 0.000 0.521 273 L N -0.372 120.989 121.223 0.230 0.000 1.967 273 L HA 0.475 4.815 4.340 0.000 0.000 0.222 273 L C 0.208 177.106 176.870 0.047 0.000 1.189 273 L CA 1.232 56.115 54.840 0.072 0.000 1.303 273 L CB -0.092 41.980 42.059 0.023 0.000 2.607 273 L HN 1.047 nan 8.230 nan 0.000 0.524 274 G N 1.306 110.131 108.800 0.040 0.000 2.415 274 G HA2 -0.196 3.764 3.960 0.000 0.000 0.189 274 G HA3 -0.196 3.764 3.960 0.000 0.000 0.189 274 G C 0.882 175.783 174.900 0.002 0.000 0.317 274 G CA 0.362 45.464 45.100 0.002 0.000 0.991 274 G HN 0.496 nan 8.290 nan 0.000 0.415 275 V N 2.586 122.502 119.914 0.003 0.000 2.357 275 V HA -0.010 4.110 4.120 0.000 0.000 0.257 275 V C 2.489 178.582 176.094 -0.002 0.000 1.082 275 V CA 3.359 65.660 62.300 0.003 0.000 1.078 275 V CB -1.205 30.620 31.823 0.004 0.000 0.663 275 V HN 2.358 nan 8.190 nan 0.000 0.455 276 G N -2.105 106.692 108.800 -0.005 0.000 2.251 276 G HA2 0.008 3.968 3.960 0.000 0.000 0.058 276 G HA3 0.008 3.968 3.960 0.000 0.000 0.058 276 G C -0.292 174.603 174.900 -0.009 0.000 0.922 276 G CA -0.082 45.014 45.100 -0.006 0.000 1.133 276 G HN 0.317 nan 8.290 nan 0.000 0.410 277 E N 0.679 120.875 120.200 -0.008 0.000 3.194 277 E HA 0.291 4.641 4.350 0.000 0.000 0.343 277 E C -0.210 176.384 176.600 -0.010 0.000 1.500 277 E CA 0.300 56.694 56.400 -0.009 0.000 1.748 277 E CB -0.003 29.693 29.700 -0.007 0.000 0.994 277 E HN 0.386 nan 8.360 nan 0.000 0.644 278 K N 0.300 120.695 120.400 -0.008 0.000 7.219 278 K HA -0.158 4.162 4.320 0.000 0.000 0.683 278 K C 0.777 177.371 176.600 -0.009 0.000 2.548 278 K CA 1.030 57.312 56.287 -0.007 0.000 1.868 278 K CB -0.777 31.720 32.500 -0.005 0.000 1.932 278 K HN 0.928 nan 8.250 nan 0.000 0.297 279 T N 0.130 114.680 114.554 -0.007 0.000 3.093 279 T HA -0.160 4.191 4.350 0.000 0.000 0.270 279 T C 1.038 175.737 174.700 -0.003 0.000 1.170 279 T CA 1.833 63.930 62.100 -0.005 0.000 1.072 279 T CB -0.001 68.867 68.868 0.000 0.000 0.863 279 T HN 0.638 nan 8.240 nan 0.000 0.562 280 E N -0.475 119.721 120.200 -0.007 0.000 2.535 280 E HA 0.437 4.787 4.350 0.000 0.000 0.216 280 E C 2.206 178.788 176.600 -0.030 0.000 0.845 280 E CA 0.274 56.668 56.400 -0.010 0.000 1.306 280 E CB -0.035 29.667 29.700 0.003 0.000 1.291 280 E HN 0.444 nan 8.360 nan 0.000 0.635 281 A N 1.598 124.405 122.820 -0.023 0.000 2.171 281 A HA -0.186 4.134 4.320 0.000 0.000 0.223 281 A C 1.261 178.823 177.584 -0.037 0.000 1.166 281 A CA 0.788 52.812 52.037 -0.022 0.000 0.668 281 A CB -0.721 18.271 19.000 -0.014 0.000 0.807 281 A HN 0.244 nan 8.150 nan 0.000 0.475 282 L N -0.126 121.056 121.223 -0.069 0.000 2.461 282 L HA 0.383 4.723 4.340 0.000 0.000 0.272 282 L C -0.019 176.764 176.870 -0.145 0.000 1.197 282 L CA 0.361 55.131 54.840 -0.115 0.000 0.836 282 L CB 0.306 42.240 42.059 -0.209 0.000 1.105 282 L HN 0.438 nan 8.230 nan 0.000 0.477 283 E N 3.773 123.915 120.200 -0.096 0.000 2.433 283 E HA 0.451 4.801 4.350 0.000 0.000 0.278 283 E C -2.543 174.127 176.600 0.117 0.000 0.976 283 E CA -1.732 54.635 56.400 -0.054 0.000 0.793 283 E CB 1.475 31.189 29.700 0.023 0.000 1.311 283 E HN 0.407 nan 8.360 nan 0.000 0.460 284 P HA 0.123 nan 4.420 nan 0.000 0.330 284 P C -0.953 176.585 177.300 0.396 0.000 1.436 284 P CA 0.090 63.428 63.100 0.396 0.000 0.845 284 P CB 0.317 32.117 31.700 0.168 0.000 2.027 285 F N -1.609 118.394 119.950 0.088 0.000 2.648 285 F HA 0.374 4.901 4.527 0.000 0.000 0.312 285 F C -2.052 173.808 175.800 0.099 0.000 1.028 285 F CA -0.398 57.633 58.000 0.051 0.000 1.035 285 F CB 0.137 39.133 39.000 -0.008 0.000 1.278 285 F HN 0.329 nan 8.300 nan 0.000 0.508 286 H N 7.961 126.134 119.070 -1.495 0.000 3.124 286 H HA 0.375 4.931 4.556 0.000 0.000 0.328 286 H C -2.543 172.301 175.328 -0.807 0.000 1.478 286 H CA -1.100 54.212 56.048 -1.227 0.000 1.627 286 H CB 1.440 30.895 29.762 -0.512 0.000 2.050 286 H HN 0.277 nan 8.280 nan 0.000 0.641 287 P HA -0.449 nan 4.420 nan 0.000 0.246 287 P C 1.193 178.323 177.300 -0.283 0.000 0.751 287 P CA 2.538 65.439 63.100 -0.332 0.000 1.060 287 P CB 0.233 31.712 31.700 -0.369 0.000 0.769 288 D N -1.327 118.844 120.400 -0.383 0.000 2.549 288 D HA -0.287 4.353 4.640 0.000 0.000 0.199 288 D C 1.930 178.167 176.300 -0.105 0.000 1.034 288 D CA 1.959 55.844 54.000 -0.192 0.000 0.880 288 D CB -0.967 39.749 40.800 -0.140 0.000 1.044 288 D HN 0.253 nan 8.370 nan 0.000 0.469 289 R N 0.197 120.643 120.500 -0.090 0.000 2.301 289 R HA -0.255 4.085 4.340 0.000 0.000 0.250 289 R C 2.507 178.803 176.300 -0.007 0.000 1.102 289 R CA 2.192 58.274 56.100 -0.030 0.000 0.933 289 R CB -0.608 29.662 30.300 -0.050 0.000 0.955 289 R HN 0.318 nan 8.270 nan 0.000 0.439 290 I N -1.338 119.230 120.570 -0.003 0.000 2.876 290 I HA 0.017 4.187 4.170 0.000 0.000 0.264 290 I C 0.884 177.011 176.117 0.016 0.000 1.204 290 I CA 0.759 62.082 61.300 0.038 0.000 1.485 290 I CB 0.346 38.403 38.000 0.095 0.000 1.103 290 I HN 0.516 nan 8.210 nan 0.000 0.446 291 A N 0.970 123.779 122.820 -0.018 0.000 4.545 291 A HA -0.091 4.229 4.320 0.000 0.000 0.156 291 A C 0.939 178.523 177.584 -0.000 0.000 1.264 291 A CA 0.231 52.258 52.037 -0.016 0.000 1.191 291 A CB -1.984 17.024 19.000 0.013 0.000 0.886 291 A HN 0.618 nan 8.150 nan 0.000 0.671 292 S N -0.853 114.846 115.700 -0.000 0.000 2.687 292 S HA -0.310 4.160 4.470 0.000 0.000 0.635 292 S C 0.793 175.408 174.600 0.025 0.000 3.241 292 S CA 1.399 59.606 58.200 0.012 0.000 3.447 292 S CB -0.405 62.803 63.200 0.013 0.000 0.333 292 S HN 1.246 nan 8.310 nan 0.000 1.796 293 R N -0.068 120.448 120.500 0.028 0.000 2.210 293 R HA 0.299 4.639 4.340 0.000 0.000 0.203 293 R C 2.261 178.577 176.300 0.026 0.000 1.010 293 R CA 1.171 57.285 56.100 0.024 0.000 1.008 293 R CB -0.397 29.910 30.300 0.012 0.000 0.923 293 R HN 0.678 nan 8.270 nan 0.000 0.469 294 I N 0.453 121.038 120.570 0.026 0.000 2.406 294 I HA -0.170 4.000 4.170 0.000 0.000 0.249 294 I C 1.585 177.744 176.117 0.070 0.000 1.122 294 I CA 1.280 62.592 61.300 0.021 0.000 1.431 294 I CB 0.163 38.154 38.000 -0.014 0.000 1.087 294 I HN 0.092 nan 8.210 nan 0.000 0.424 295 L N -0.236 121.076 121.223 0.148 0.000 2.906 295 L HA 0.475 4.815 4.340 0.000 0.000 0.255 295 L C 0.528 177.514 176.870 0.195 0.000 1.166 295 L CA -0.233 54.805 54.840 0.329 0.000 0.977 295 L CB 0.536 43.193 42.059 0.997 0.000 1.313 295 L HN 0.316 nan 8.230 nan 0.000 0.549 296 G N -0.360 108.508 108.800 0.113 0.000 2.368 296 G HA2 0.069 4.029 3.960 0.000 0.000 0.302 296 G HA3 0.069 4.029 3.960 0.000 0.000 0.302 296 G C -0.600 174.338 174.900 0.063 0.000 1.329 296 G CA -1.086 44.054 45.100 0.067 0.000 0.935 296 G HN -0.120 nan 8.290 nan 0.000 0.590 297 M N 0.904 120.536 119.600 0.053 0.000 2.186 297 M HA 0.086 4.566 4.480 0.000 0.000 0.408 297 M C 1.494 177.813 176.300 0.031 0.000 1.260 297 M CA 1.642 56.967 55.300 0.041 0.000 0.784 297 M CB -0.286 32.339 32.600 0.041 0.000 1.899 297 M HN 0.967 nan 8.290 nan 0.000 0.513 298 G N 2.886 111.700 108.800 0.023 0.000 2.727 298 G HA2 0.197 4.157 3.960 0.000 0.000 0.212 298 G HA3 0.197 4.157 3.960 0.000 0.000 0.212 298 G C -0.420 174.488 174.900 0.013 0.000 2.076 298 G CA -0.104 45.006 45.100 0.017 0.000 0.744 298 G HN 0.614 nan 8.290 nan 0.000 0.775 299 D N -1.346 119.061 120.400 0.011 0.000 2.469 299 D HA 0.478 5.118 4.640 0.000 0.000 0.278 299 D C -0.272 176.035 176.300 0.011 0.000 1.231 299 D CA 0.271 54.276 54.000 0.009 0.000 1.075 299 D CB 1.834 42.637 40.800 0.006 0.000 1.121 299 D HN 0.495 nan 8.370 nan 0.000 0.571 300 V N 0.864 120.780 119.914 0.003 0.000 2.707 300 V HA 0.254 4.374 4.120 0.000 0.000 0.271 300 V C -0.813 175.281 176.094 -0.000 0.000 1.013 300 V CA -0.514 61.787 62.300 0.001 0.000 0.908 300 V CB 0.855 32.677 31.823 -0.002 0.000 1.051 300 V HN 0.455 nan 8.190 nan 0.000 0.476 301 L N 4.769 125.993 121.223 0.002 0.000 2.200 301 L HA 0.316 4.656 4.340 0.000 0.000 0.200 301 L C 2.312 179.183 176.870 0.001 0.000 1.072 301 L CA 2.566 57.406 54.840 0.001 0.000 0.787 301 L CB 0.277 42.337 42.059 0.002 0.000 0.957 301 L HN 0.863 nan 8.230 nan 0.000 0.459 302 S N -0.003 115.699 115.700 0.002 0.000 2.472 302 S HA -0.233 4.237 4.470 0.000 0.000 0.213 302 S C 2.037 176.637 174.600 -0.000 0.000 1.064 302 S CA 1.930 60.132 58.200 0.003 0.000 1.144 302 S CB -0.946 62.257 63.200 0.006 0.000 1.085 302 S HN 0.412 nan 8.310 nan 0.000 0.405 303 L N 1.243 122.465 121.223 -0.001 0.000 2.171 303 L HA -0.205 4.135 4.340 0.000 0.000 0.216 303 L C 2.537 179.403 176.870 -0.006 0.000 1.084 303 L CA 1.128 55.966 54.840 -0.004 0.000 0.771 303 L CB -0.806 41.250 42.059 -0.005 0.000 0.890 303 L HN 0.465 nan 8.230 nan 0.000 0.437 304 I N -0.001 120.566 120.570 -0.005 0.000 2.045 304 I HA -0.314 3.856 4.170 0.000 0.000 0.233 304 I C 2.457 178.570 176.117 -0.006 0.000 1.048 304 I CA 1.617 62.913 61.300 -0.005 0.000 1.313 304 I CB -1.151 36.847 38.000 -0.003 0.000 1.043 304 I HN 0.260 nan 8.210 nan 0.000 0.393 305 E N 0.687 120.884 120.200 -0.004 0.000 2.301 305 E HA -0.303 4.047 4.350 0.000 0.000 0.202 305 E C 1.631 178.226 176.600 -0.007 0.000 1.017 305 E CA 1.592 57.989 56.400 -0.005 0.000 0.831 305 E CB -0.221 29.477 29.700 -0.003 0.000 0.742 305 E HN 0.410 nan 8.360 nan 0.000 0.491 306 D N -0.624 119.771 120.400 -0.008 0.000 2.178 306 D HA -0.154 4.486 4.640 0.000 0.000 0.201 306 D C 1.614 177.906 176.300 -0.014 0.000 0.980 306 D CA 1.089 55.083 54.000 -0.011 0.000 0.842 306 D CB -0.023 40.770 40.800 -0.012 0.000 0.948 306 D HN 0.249 nan 8.370 nan 0.000 0.472 307 I N 0.619 121.181 120.570 -0.013 0.000 2.087 307 I HA -0.334 3.836 4.170 0.000 0.000 0.240 307 I C 2.463 178.573 176.117 -0.013 0.000 1.054 307 I CA 1.747 63.039 61.300 -0.013 0.000 1.311 307 I CB -0.494 37.500 38.000 -0.010 0.000 1.024 307 I HN 0.191 nan 8.210 nan 0.000 0.402 308 E N 0.751 120.944 120.200 -0.011 0.000 2.114 308 E HA -0.261 4.089 4.350 0.000 0.000 0.199 308 E C 2.168 178.759 176.600 -0.015 0.000 1.008 308 E CA 1.999 58.393 56.400 -0.011 0.000 0.810 308 E CB 0.047 29.742 29.700 -0.009 0.000 0.739 308 E HN 0.449 nan 8.360 nan 0.000 0.456 309 S N 0.574 116.265 115.700 -0.015 0.000 2.398 309 S HA -0.245 4.225 4.470 0.000 0.000 0.220 309 S C 1.774 176.360 174.600 -0.023 0.000 1.038 309 S CA 1.678 59.867 58.200 -0.018 0.000 1.080 309 S CB -0.408 62.782 63.200 -0.017 0.000 1.039 309 S HN 0.293 nan 8.310 nan 0.000 0.419 310 K N 1.117 121.503 120.400 -0.023 0.000 1.969 310 K HA -0.047 4.273 4.320 0.000 0.000 0.220 310 K C 0.211 176.794 176.600 -0.029 0.000 1.040 310 K CA 0.999 57.269 56.287 -0.028 0.000 0.981 310 K CB -0.625 31.860 32.500 -0.025 0.000 0.746 310 K HN 0.121 nan 8.250 nan 0.000 0.444 311 V N 3.270 123.171 119.914 -0.021 0.000 2.546 311 V HA -0.106 4.014 4.120 0.000 0.000 0.279 311 V C -0.562 175.521 176.094 -0.019 0.000 0.968 311 V CA 1.461 63.751 62.300 -0.016 0.000 1.157 311 V CB -0.436 31.383 31.823 -0.008 0.000 0.938 311 V HN 0.716 nan 8.190 nan 0.000 0.464 312 D N 2.425 122.809 120.400 -0.027 0.000 3.255 312 D HA -0.108 4.532 4.640 0.000 0.000 0.183 312 D C 1.214 177.491 176.300 -0.039 0.000 0.804 312 D CA 0.852 54.836 54.000 -0.028 0.000 0.905 312 D CB -0.830 39.959 40.800 -0.019 0.000 1.162 312 D HN 0.650 nan 8.370 nan 0.000 0.419 313 R N 0.514 120.982 120.500 -0.052 0.000 2.310 313 R HA 0.429 4.769 4.340 0.000 0.000 0.199 313 R C 2.048 178.290 176.300 -0.097 0.000 0.891 313 R CA 0.896 56.959 56.100 -0.061 0.000 1.060 313 R CB 0.130 30.399 30.300 -0.052 0.000 1.188 313 R HN 0.015 nan 8.270 nan 0.000 0.607 314 A N 1.347 124.090 122.820 -0.128 0.000 1.986 314 A HA -0.274 4.046 4.320 0.000 0.000 0.220 314 A C 1.926 179.381 177.584 -0.215 0.000 1.171 314 A CA 1.650 53.546 52.037 -0.235 0.000 0.640 314 A CB -0.677 18.158 19.000 -0.274 0.000 0.811 314 A HN 0.571 nan 8.150 nan 0.000 0.451 315 Q N -1.298 118.426 119.800 -0.126 0.000 2.315 315 Q HA -0.186 4.154 4.340 0.000 0.000 0.213 315 Q C 0.741 176.692 176.000 -0.083 0.000 0.994 315 Q CA 1.906 57.659 55.803 -0.082 0.000 0.906 315 Q CB -0.239 28.469 28.738 -0.050 0.000 0.918 315 Q HN 1.027 nan 8.270 nan 0.000 0.427 316 A N -1.594 121.184 122.820 -0.071 0.000 2.204 316 A HA 0.067 4.387 4.320 0.000 0.000 0.226 316 A C 0.118 177.638 177.584 -0.107 0.000 2.847 316 A CA 0.283 52.264 52.037 -0.094 0.000 1.847 316 A CB -0.630 18.331 19.000 -0.065 0.000 0.273 316 A HN 0.478 nan 8.150 nan 0.000 0.765 317 E N 0.502 120.633 120.200 -0.114 0.000 3.549 317 E HA -0.308 4.042 4.350 0.000 0.000 0.447 317 E C 0.098 176.667 176.600 -0.052 0.000 1.471 317 E CA 2.191 58.537 56.400 -0.090 0.000 1.397 317 E CB -0.409 29.191 29.700 -0.167 0.000 1.307 317 E HN 0.679 nan 8.360 nan 0.000 0.346 318 K N 0.235 120.600 120.400 -0.059 0.000 2.731 318 K HA 0.315 4.635 4.320 0.000 0.000 0.257 318 K C -1.111 175.475 176.600 -0.023 0.000 1.032 318 K CA -0.256 56.019 56.287 -0.021 0.000 0.983 318 K CB 1.161 33.668 32.500 0.012 0.000 1.248 318 K HN 0.102 nan 8.250 nan 0.000 0.484 319 L N 2.515 123.721 121.223 -0.029 0.000 2.667 319 L HA -0.177 4.163 4.340 0.000 0.000 0.278 319 L C 1.399 178.270 176.870 0.002 0.000 1.217 319 L CA 0.906 55.733 54.840 -0.022 0.000 0.935 319 L CB -0.051 41.996 42.059 -0.020 0.000 1.193 319 L HN 1.066 nan 8.230 nan 0.000 0.493 320 A N 2.465 125.284 122.820 -0.002 0.000 3.292 320 A HA -0.325 3.995 4.320 0.000 0.000 0.241 320 A C 1.258 178.857 177.584 0.026 0.000 0.569 320 A CA 1.325 53.373 52.037 0.018 0.000 1.149 320 A CB -1.997 17.012 19.000 0.014 0.000 1.321 320 A HN 1.461 nan 8.150 nan 0.000 0.679 321 S N -0.021 115.688 115.700 0.016 0.000 3.337 321 S HA 0.004 4.474 4.470 0.000 0.000 0.176 321 S C 0.246 174.870 174.600 0.039 0.000 0.401 321 S CA 2.023 60.237 58.200 0.024 0.000 1.377 321 S CB -1.583 61.630 63.200 0.021 0.000 0.712 321 S HN 1.769 nan 8.310 nan 0.000 0.262 322 K N -0.537 119.884 120.400 0.035 0.000 1.936 322 K HA -0.052 4.268 4.320 0.000 0.000 0.856 322 K C -0.324 176.300 176.600 0.040 0.000 0.867 322 K CA 0.095 56.404 56.287 0.037 0.000 0.810 322 K CB -1.547 30.980 32.500 0.045 0.000 2.894 322 K HN 0.520 nan 8.250 nan 0.000 0.300 323 L N 2.631 123.873 121.223 0.031 0.000 2.667 323 L HA -0.050 4.290 4.340 0.000 0.000 0.296 323 L C 0.620 177.509 176.870 0.032 0.000 1.252 323 L CA 0.993 55.851 54.840 0.029 0.000 0.891 323 L CB -0.047 42.024 42.059 0.020 0.000 1.141 323 L HN 0.506 nan 8.230 nan 0.000 0.501 324 K N 2.990 123.411 120.400 0.035 0.000 6.867 324 K HA 0.206 4.526 4.320 0.000 0.000 0.846 324 K C -1.681 174.946 176.600 0.045 0.000 1.057 324 K CA -1.068 55.242 56.287 0.039 0.000 0.923 324 K CB 0.563 33.090 32.500 0.043 0.000 1.452 324 K HN 0.467 nan 8.250 nan 0.000 0.684 325 K N -0.056 120.361 120.400 0.030 0.000 2.584 325 K HA 0.285 4.605 4.320 0.000 0.000 0.260 325 K C -0.270 176.336 176.600 0.010 0.000 0.949 325 K CA -0.417 55.885 56.287 0.024 0.000 0.888 325 K CB 1.879 34.393 32.500 0.023 0.000 1.330 325 K HN 0.797 nan 8.250 nan 0.000 0.432 326 G N 0.796 109.603 108.800 0.011 0.000 3.274 326 G HA2 0.084 4.044 3.960 0.000 0.000 0.250 326 G HA3 0.084 4.044 3.960 0.000 0.000 0.250 326 G C 0.314 175.199 174.900 -0.026 0.000 1.024 326 G CA 0.194 45.293 45.100 -0.002 0.000 0.840 326 G HN 0.761 nan 8.290 nan 0.000 0.522 327 D N -0.964 119.404 120.400 -0.053 0.000 3.026 327 D HA -0.126 4.514 4.640 0.000 0.000 0.205 327 D C 1.184 177.396 176.300 -0.146 0.000 1.028 327 D CA 1.036 54.960 54.000 -0.127 0.000 0.991 327 D CB -1.468 39.236 40.800 -0.160 0.000 1.067 327 D HN 0.440 nan 8.370 nan 0.000 0.439 328 G N 1.107 109.880 108.800 -0.045 0.000 2.916 328 G HA2 0.445 4.406 3.960 0.000 0.000 0.280 328 G HA3 0.445 4.406 3.960 0.000 0.000 0.280 328 G C 0.139 175.136 174.900 0.162 0.000 0.758 328 G CA 0.548 45.678 45.100 0.051 0.000 1.993 328 G HN 0.470 nan 8.290 nan 0.000 0.564 329 F N -1.023 118.933 119.950 0.011 0.000 3.593 329 F HA 0.428 4.955 4.527 0.000 0.000 0.323 329 F C -1.861 173.948 175.800 0.015 0.000 1.006 329 F CA -1.596 56.412 58.000 0.014 0.000 0.812 329 F CB 0.857 39.867 39.000 0.017 0.000 1.650 329 F HN 0.236 nan 8.300 nan 0.000 0.449 330 D N 1.652 122.098 120.400 0.076 0.000 2.646 330 D HA 0.472 5.112 4.640 0.000 0.000 0.245 330 D C -1.199 175.162 176.300 0.102 0.000 1.099 330 D CA -0.516 53.480 54.000 -0.006 0.000 0.849 330 D CB 2.156 42.978 40.800 0.037 0.000 1.448 330 D HN 1.020 nan 8.370 nan 0.000 0.489 331 L N 1.456 122.699 121.223 0.034 0.000 2.302 331 L HA 0.559 4.899 4.340 0.000 0.000 0.285 331 L C -0.965 175.957 176.870 0.088 0.000 1.090 331 L CA -0.607 54.304 54.840 0.118 0.000 0.866 331 L CB -0.011 42.101 42.059 0.088 0.000 1.244 331 L HN 0.304 nan 8.230 nan 0.000 0.435 332 N N 0.530 119.315 118.700 0.142 0.000 2.640 332 N HA 0.192 4.932 4.740 0.000 0.000 0.262 332 N C -0.283 175.331 175.510 0.173 0.000 1.174 332 N CA -0.615 52.530 53.050 0.157 0.000 0.791 332 N CB 1.021 39.567 38.487 0.099 0.000 1.279 332 N HN 0.405 nan 8.380 nan 0.000 0.535 333 D N 1.064 121.594 120.400 0.217 0.000 2.077 333 D HA -0.107 4.533 4.640 0.000 0.000 0.193 333 D C 1.248 177.602 176.300 0.089 0.000 0.989 333 D CA 0.997 55.088 54.000 0.151 0.000 0.831 333 D CB -0.306 40.586 40.800 0.153 0.000 0.979 333 D HN 0.401 nan 8.370 nan 0.000 0.449 334 F N 1.175 121.187 119.950 0.103 0.000 2.311 334 F HA -0.383 4.144 4.527 0.000 0.000 0.290 334 F C 2.214 178.081 175.800 0.112 0.000 1.181 334 F CA 2.116 60.195 58.000 0.132 0.000 1.333 334 F CB -1.020 38.094 39.000 0.190 0.000 0.887 334 F HN 0.077 nan 8.300 nan 0.000 0.555 335 L N 0.867 122.283 121.223 0.320 0.000 2.189 335 L HA -0.213 4.127 4.340 0.000 0.000 0.214 335 L C 2.339 179.242 176.870 0.055 0.000 1.097 335 L CA 2.397 57.332 54.840 0.158 0.000 0.764 335 L CB -1.156 41.028 42.059 0.207 0.000 0.900 335 L HN 0.568 nan 8.230 nan 0.000 0.436 336 E N -0.868 119.377 120.200 0.075 0.000 2.049 336 E HA -0.357 3.993 4.350 0.000 0.000 0.198 336 E C 2.120 178.718 176.600 -0.003 0.000 1.007 336 E CA 1.763 58.187 56.400 0.040 0.000 0.809 336 E CB -0.254 29.477 29.700 0.052 0.000 0.749 336 E HN 0.709 nan 8.360 nan 0.000 0.450 337 Q N 0.259 120.038 119.800 -0.035 0.000 2.028 337 Q HA -0.285 4.055 4.340 0.000 0.000 0.213 337 Q C 2.184 178.147 176.000 -0.061 0.000 1.017 337 Q CA 2.246 58.008 55.803 -0.069 0.000 0.875 337 Q CB -0.448 28.207 28.738 -0.139 0.000 0.962 337 Q HN 0.354 nan 8.270 nan 0.000 0.413 338 L N 0.813 121.990 121.223 -0.077 0.000 2.238 338 L HA -0.420 3.920 4.340 0.000 0.000 0.250 338 L C 2.122 178.977 176.870 -0.024 0.000 1.098 338 L CA 3.021 57.833 54.840 -0.047 0.000 0.839 338 L CB -1.216 40.832 42.059 -0.019 0.000 0.951 338 L HN 0.548 nan 8.230 nan 0.000 0.432 339 R N -1.035 119.460 120.500 -0.008 0.000 2.467 339 R HA -0.371 3.969 4.340 0.000 0.000 0.188 339 R C 1.831 178.127 176.300 -0.007 0.000 0.993 339 R CA 2.572 58.671 56.100 -0.002 0.000 0.511 339 R CB -0.904 29.398 30.300 0.003 0.000 0.776 339 R HN 0.736 nan 8.270 nan 0.000 0.297 340 Q N -0.526 119.269 119.800 -0.009 0.000 2.691 340 Q HA -0.302 4.038 4.340 0.000 0.000 0.505 340 Q C 1.119 177.113 176.000 -0.010 0.000 0.519 340 Q CA 2.216 58.013 55.803 -0.011 0.000 1.006 340 Q CB -0.479 28.249 28.738 -0.017 0.000 1.768 340 Q HN 0.613 nan 8.270 nan 0.000 1.105 341 M N -2.462 117.129 119.600 -0.015 0.000 7.319 341 M HA -0.214 4.266 4.480 0.000 0.000 0.103 341 M C 0.859 177.154 176.300 -0.008 0.000 0.480 341 M CA 1.171 56.462 55.300 -0.015 0.000 1.311 341 M CB -1.348 31.242 32.600 -0.017 0.000 0.421 341 M HN 0.589 nan 8.290 nan 0.000 0.567 342 K N 0.422 120.817 120.400 -0.007 0.000 2.519 342 K HA -0.063 4.257 4.320 0.000 0.000 0.196 342 K C 1.482 178.082 176.600 0.001 0.000 1.041 342 K CA 1.261 57.546 56.287 -0.002 0.000 0.954 342 K CB -0.191 32.309 32.500 -0.000 0.000 0.774 342 K HN 0.454 nan 8.250 nan 0.000 0.480 343 N N 1.046 119.746 118.700 -0.000 0.000 2.336 343 N HA -0.038 4.702 4.740 0.000 0.000 0.177 343 N C 0.297 175.808 175.510 0.002 0.000 1.018 343 N CA 0.664 53.715 53.050 0.002 0.000 0.878 343 N CB 0.445 38.932 38.487 0.001 0.000 0.997 343 N HN 0.145 nan 8.380 nan 0.000 0.433 344 M N -2.391 117.209 119.600 -0.000 0.000 2.412 344 M HA 0.342 4.822 4.480 0.000 0.000 0.185 344 M C -0.414 175.886 176.300 0.001 0.000 0.985 344 M CA -0.508 54.792 55.300 0.001 0.000 0.950 344 M CB 1.214 33.814 32.600 0.000 0.000 2.903 344 M HN -0.019 nan 8.290 nan 0.000 0.392 345 G N 0.638 109.439 108.800 0.001 0.000 2.417 345 G HA2 -0.015 3.945 3.960 0.000 0.000 0.291 345 G HA3 -0.015 3.945 3.960 0.000 0.000 0.291 345 G C 0.250 175.147 174.900 -0.006 0.000 1.094 345 G CA 0.038 45.138 45.100 -0.000 0.000 1.146 345 G HN 1.449 nan 8.290 nan 0.000 0.519 346 G N -0.104 108.691 108.800 -0.007 0.000 3.735 346 G HA2 0.468 4.428 3.960 0.000 0.000 0.283 346 G HA3 0.468 4.428 3.960 0.000 0.000 0.283 346 G C 0.931 175.824 174.900 -0.011 0.000 1.007 346 G CA -0.154 44.939 45.100 -0.013 0.000 0.821 346 G HN 0.405 nan 8.290 nan 0.000 0.505 347 M N 0.758 120.355 119.600 -0.006 0.000 2.206 347 M HA 0.120 4.600 4.480 0.000 0.000 0.288 347 M C 2.013 178.310 176.300 -0.006 0.000 1.126 347 M CA 0.072 55.370 55.300 -0.004 0.000 1.152 347 M CB 0.001 32.601 32.600 0.000 0.000 1.383 347 M HN 0.163 nan 8.290 nan 0.000 0.437 348 A N 1.012 123.829 122.820 -0.005 0.000 2.255 348 A HA -0.063 4.257 4.320 0.000 0.000 0.218 348 A C 0.686 178.264 177.584 -0.011 0.000 1.175 348 A CA 1.102 53.134 52.037 -0.008 0.000 0.682 348 A CB -0.758 18.238 19.000 -0.005 0.000 0.784 348 A HN 0.870 nan 8.150 nan 0.000 0.482 349 S N -2.531 113.164 115.700 -0.009 0.000 3.688 349 S HA -0.157 4.313 4.470 0.000 0.000 0.729 349 S C 0.510 175.105 174.600 -0.009 0.000 0.940 349 S CA 0.634 58.828 58.200 -0.010 0.000 1.261 349 S CB -1.027 62.163 63.200 -0.016 0.000 1.528 349 S HN 0.619 nan 8.310 nan 0.000 0.497 350 L N 2.798 124.018 121.223 -0.005 0.000 2.509 350 L HA 0.324 4.664 4.340 0.000 0.000 0.222 350 L C 1.265 178.132 176.870 -0.006 0.000 1.123 350 L CA 0.469 55.307 54.840 -0.003 0.000 0.856 350 L CB -0.265 41.795 42.059 0.001 0.000 0.985 350 L HN 0.818 nan 8.230 nan 0.000 0.456 351 M N 1.430 121.025 119.600 -0.008 0.000 2.303 351 M HA -0.211 4.269 4.480 0.000 0.000 0.189 351 M C 0.646 176.941 176.300 -0.008 0.000 0.688 351 M CA 0.683 55.977 55.300 -0.010 0.000 0.479 351 M CB -1.378 31.214 32.600 -0.014 0.000 1.094 351 M HN 0.291 nan 8.290 nan 0.000 0.907 352 G N 0.073 108.870 108.800 -0.005 0.000 2.944 352 G HA2 0.247 4.207 3.960 0.000 0.000 0.220 352 G HA3 0.247 4.207 3.960 0.000 0.000 0.220 352 G C 0.951 175.848 174.900 -0.004 0.000 1.100 352 G CA 0.601 45.699 45.100 -0.003 0.000 0.780 352 G HN 0.640 nan 8.290 nan 0.000 0.539 353 K N -1.218 119.179 120.400 -0.005 0.000 5.709 353 K HA -0.221 4.099 4.320 0.000 0.000 0.463 353 K C 2.093 178.691 176.600 -0.004 0.000 0.351 353 K CA 1.462 57.746 56.287 -0.005 0.000 1.967 353 K CB -1.702 30.794 32.500 -0.006 0.000 0.582 353 K HN 0.283 nan 8.250 nan 0.000 0.657 354 L N 0.928 122.150 121.223 -0.003 0.000 2.040 354 L HA -0.219 4.121 4.340 0.000 0.000 0.228 354 L C -0.706 176.163 176.870 -0.002 0.000 1.092 354 L CA 2.839 57.678 54.840 -0.001 0.000 0.805 354 L CB -1.105 40.954 42.059 -0.000 0.000 0.905 354 L HN 0.392 nan 8.230 nan 0.000 0.443 355 P HA 0.231 nan 4.420 nan 0.000 0.390 355 P C 0.453 177.752 177.300 -0.002 0.000 1.549 355 P CA 0.476 63.574 63.100 -0.003 0.000 1.636 355 P CB 1.079 32.778 31.700 -0.002 0.000 1.840 356 G N 1.225 110.024 108.800 -0.003 0.000 2.309 356 G HA2 -0.313 3.647 3.960 0.000 0.000 0.286 356 G HA3 -0.313 3.647 3.960 0.000 0.000 0.286 356 G C 0.167 175.066 174.900 -0.001 0.000 1.002 356 G CA 0.669 45.767 45.100 -0.002 0.000 0.786 356 G HN 0.331 nan 8.290 nan 0.000 0.511 357 M N -0.759 118.841 119.600 -0.001 0.000 2.478 357 M HA 0.499 4.979 4.480 0.000 0.000 0.327 357 M C 1.661 177.962 176.300 0.000 0.000 1.187 357 M CA 0.075 55.375 55.300 0.000 0.000 1.022 357 M CB 1.754 34.355 32.600 0.001 0.000 1.629 357 M HN 0.042 nan 8.290 nan 0.000 0.461 358 G N 0.889 109.690 108.800 0.001 0.000 2.572 358 G HA2 -0.014 3.946 3.960 0.000 0.000 0.216 358 G HA3 -0.014 3.946 3.960 0.000 0.000 0.216 358 G C 0.302 175.203 174.900 0.002 0.000 1.133 358 G CA 0.329 45.430 45.100 0.002 0.000 0.791 358 G HN 0.677 nan 8.290 nan 0.000 0.538 359 Q N 0.144 119.944 119.800 0.001 0.000 2.339 359 Q HA 0.407 4.747 4.340 0.000 0.000 0.268 359 Q C -0.743 175.257 176.000 -0.000 0.000 1.027 359 Q CA -0.602 55.202 55.803 0.001 0.000 0.759 359 Q CB 2.320 31.059 28.738 0.001 0.000 1.244 359 Q HN 0.199 nan 8.270 nan 0.000 0.464 360 I N 5.456 126.025 120.570 -0.000 0.000 2.680 360 I HA -0.049 4.121 4.170 0.000 0.000 0.286 360 I C -1.295 174.821 176.117 -0.001 0.000 1.144 360 I CA -0.388 60.912 61.300 -0.001 0.000 1.370 360 I CB -0.067 37.933 38.000 -0.001 0.000 1.420 360 I HN 0.612 nan 8.210 nan 0.000 0.540 361 P HA 0.386 nan 4.420 nan 0.000 0.188 361 P C -0.401 176.898 177.300 -0.003 0.000 1.011 361 P CA 0.428 63.526 63.100 -0.002 0.000 0.951 361 P CB 1.076 32.774 31.700 -0.003 0.000 0.753 362 D N -1.764 118.634 120.400 -0.003 0.000 2.677 362 D HA 0.196 4.836 4.640 0.000 0.000 0.298 362 D C 0.382 176.679 176.300 -0.004 0.000 1.250 362 D CA -0.486 53.512 54.000 -0.003 0.000 0.888 362 D CB 0.272 41.069 40.800 -0.003 0.000 1.397 362 D HN -0.223 nan 8.370 nan 0.000 0.461 363 N N -0.596 118.102 118.700 -0.003 0.000 2.395 363 N HA 0.005 4.745 4.740 0.000 0.000 0.175 363 N C 1.509 177.017 175.510 -0.003 0.000 1.029 363 N CA 0.464 53.512 53.050 -0.003 0.000 0.897 363 N CB 0.560 39.045 38.487 -0.003 0.000 0.991 363 N HN 0.082 nan 8.380 nan 0.000 0.441 364 V N 1.504 121.416 119.914 -0.003 0.000 3.354 364 V HA 0.019 4.139 4.120 0.000 0.000 0.258 364 V C 1.924 178.015 176.094 -0.006 0.000 1.159 364 V CA 0.610 62.908 62.300 -0.003 0.000 1.125 364 V CB -0.228 31.594 31.823 -0.002 0.000 0.774 364 V HN 0.183 nan 8.190 nan 0.000 0.464 365 K N 1.353 121.749 120.400 -0.007 0.000 2.113 365 K HA -0.209 4.111 4.320 0.000 0.000 0.208 365 K C 2.348 178.941 176.600 -0.012 0.000 1.047 365 K CA 1.999 58.280 56.287 -0.010 0.000 0.928 365 K CB -0.245 32.249 32.500 -0.010 0.000 0.716 365 K HN 0.665 nan 8.250 nan 0.000 0.446 366 S N 0.251 115.945 115.700 -0.010 0.000 2.398 366 S HA -0.104 4.366 4.470 0.000 0.000 0.220 366 S C 2.157 176.752 174.600 -0.009 0.000 1.046 366 S CA 0.279 58.473 58.200 -0.010 0.000 0.953 366 S CB -0.227 62.968 63.200 -0.008 0.000 0.856 366 S HN 0.105 nan 8.310 nan 0.000 0.506 367 Q N 1.649 121.446 119.800 -0.006 0.000 2.062 367 Q HA -0.086 4.254 4.340 0.000 0.000 0.209 367 Q C 2.065 178.063 176.000 -0.003 0.000 0.996 367 Q CA 2.398 58.199 55.803 -0.004 0.000 0.859 367 Q CB -0.439 28.296 28.738 -0.004 0.000 0.920 367 Q HN 0.745 nan 8.270 nan 0.000 0.415 368 M N -0.168 119.430 119.600 -0.004 0.000 2.461 368 M HA 0.137 4.617 4.480 0.000 0.000 0.255 368 M C -1.020 175.279 176.300 -0.001 0.000 1.137 368 M CA 0.203 55.502 55.300 -0.002 0.000 1.086 368 M CB 0.450 33.050 32.600 -0.000 0.000 1.356 368 M HN 0.075 nan 8.290 nan 0.000 0.487 369 D N 0.323 120.721 120.400 -0.003 0.000 2.163 369 D HA 0.311 4.951 4.640 0.000 0.000 0.248 369 D C -0.555 175.741 176.300 -0.007 0.000 1.035 369 D CA -0.601 53.396 54.000 -0.004 0.000 0.872 369 D CB 1.616 42.412 40.800 -0.007 0.000 1.183 369 D HN 0.016 nan 8.370 nan 0.000 0.445 370 D N 0.028 120.425 120.400 -0.005 0.000 2.541 370 D HA 0.050 4.690 4.640 0.000 0.000 0.261 370 D C 1.170 177.461 176.300 -0.015 0.000 1.415 370 D CA 0.039 54.035 54.000 -0.008 0.000 1.059 370 D CB 0.321 41.119 40.800 -0.003 0.000 0.971 370 D HN 0.254 nan 8.370 nan 0.000 0.308 371 K N -0.266 120.135 120.400 0.001 0.000 2.519 371 K HA 0.033 4.353 4.320 0.000 0.000 0.196 371 K C -0.298 176.306 176.600 0.007 0.000 1.041 371 K CA 0.558 56.847 56.287 0.003 0.000 0.954 371 K CB 0.451 32.954 32.500 0.004 0.000 0.774 371 K HN 0.245 nan 8.250 nan 0.000 0.480 372 V N -3.180 116.739 119.914 0.008 0.000 5.650 372 V HA 0.039 4.159 4.120 0.000 0.000 0.365 372 V C -0.642 175.460 176.094 0.014 0.000 1.221 372 V CA -0.413 61.895 62.300 0.013 0.000 2.052 372 V CB -1.325 30.507 31.823 0.014 0.000 0.128 372 V HN 0.020 nan 8.190 nan 0.000 0.459 373 L N 0.183 121.413 121.223 0.012 0.000 3.122 373 L HA 0.334 4.674 4.340 0.000 0.000 0.274 373 L C 1.888 178.772 176.870 0.024 0.000 1.222 373 L CA 0.134 54.983 54.840 0.015 0.000 1.028 373 L CB 1.392 43.448 42.059 -0.006 0.000 1.386 373 L HN 0.433 nan 8.230 nan 0.000 0.578 374 V N -0.068 119.860 119.914 0.024 0.000 2.252 374 V HA -0.316 3.804 4.120 0.000 0.000 0.249 374 V C 2.628 178.751 176.094 0.048 0.000 1.056 374 V CA 1.728 64.046 62.300 0.029 0.000 1.022 374 V CB -0.505 31.333 31.823 0.025 0.000 0.641 374 V HN 0.537 nan 8.190 nan 0.000 0.445 375 R N -0.461 120.073 120.500 0.057 0.000 2.191 375 R HA -0.286 4.054 4.340 0.000 0.000 0.248 375 R C 2.240 178.588 176.300 0.078 0.000 1.127 375 R CA 2.431 58.570 56.100 0.064 0.000 0.943 375 R CB -1.185 29.157 30.300 0.070 0.000 0.891 375 R HN 0.497 nan 8.270 nan 0.000 0.439 376 M N 0.224 119.904 119.600 0.132 0.000 2.116 376 M HA -0.261 4.219 4.480 0.000 0.000 0.255 376 M C 2.292 178.703 176.300 0.184 0.000 1.075 376 M CA 1.936 57.372 55.300 0.226 0.000 1.087 376 M CB -0.476 32.306 32.600 0.303 0.000 1.340 376 M HN 0.306 nan 8.290 nan 0.000 0.402 377 E N 0.342 120.617 120.200 0.125 0.000 2.023 377 E HA -0.235 4.115 4.350 0.000 0.000 0.196 377 E C 1.853 178.498 176.600 0.074 0.000 1.003 377 E CA 1.468 57.925 56.400 0.094 0.000 0.809 377 E CB -0.092 29.644 29.700 0.059 0.000 0.755 377 E HN 0.438 nan 8.360 nan 0.000 0.449 378 A N 1.270 124.126 122.820 0.061 0.000 1.826 378 A HA -0.340 3.980 4.320 0.000 0.000 0.267 378 A C 1.857 179.463 177.584 0.038 0.000 2.510 378 A CA 2.505 54.569 52.037 0.045 0.000 0.865 378 A CB -1.491 17.536 19.000 0.045 0.000 0.830 378 A HN 0.427 nan 8.150 nan 0.000 0.508 379 I N -1.961 118.632 120.570 0.038 0.000 3.563 379 I HA -0.120 4.050 4.170 0.000 0.000 0.087 379 I C 1.972 178.102 176.117 0.022 0.000 1.027 379 I CA 0.762 62.073 61.300 0.018 0.000 1.292 379 I CB -0.367 37.632 38.000 -0.002 0.000 1.151 379 I HN 0.571 nan 8.210 nan 0.000 0.479 380 I N 0.311 120.887 120.570 0.010 0.000 4.866 380 I HA -0.504 3.666 4.170 0.000 0.000 0.040 380 I C 1.850 177.978 176.117 0.017 0.000 0.634 380 I CA 2.551 63.864 61.300 0.022 0.000 0.370 380 I CB -2.324 35.717 38.000 0.069 0.000 0.414 380 I HN 0.830 nan 8.210 nan 0.000 0.152 381 N N 1.819 120.535 118.700 0.027 0.000 2.588 381 N HA -0.093 4.647 4.740 0.000 0.000 0.190 381 N C 0.953 176.470 175.510 0.012 0.000 1.094 381 N CA 1.533 54.595 53.050 0.021 0.000 0.921 381 N CB -0.416 38.085 38.487 0.024 0.000 0.959 381 N HN 0.582 nan 8.380 nan 0.000 0.448 382 S N -0.105 115.600 115.700 0.009 0.000 2.618 382 S HA 0.329 4.799 4.470 0.000 0.000 0.242 382 S C 0.072 174.668 174.600 -0.007 0.000 0.972 382 S CA -0.303 57.898 58.200 0.002 0.000 1.004 382 S CB -0.209 62.993 63.200 0.003 0.000 0.778 382 S HN 0.295 nan 8.310 nan 0.000 0.459 383 M N -0.002 119.594 119.600 -0.007 0.000 2.471 383 M HA 0.239 4.719 4.480 0.000 0.000 0.284 383 M C -0.177 176.116 176.300 -0.010 0.000 1.203 383 M CA -0.336 54.955 55.300 -0.015 0.000 0.915 383 M CB 1.681 34.262 32.600 -0.031 0.000 1.734 383 M HN -0.082 nan 8.290 nan 0.000 0.485 384 T N 1.082 115.629 114.554 -0.013 0.000 2.791 384 T HA 0.130 4.480 4.350 0.000 0.000 0.323 384 T C 1.064 175.759 174.700 -0.008 0.000 1.082 384 T CA 0.137 62.232 62.100 -0.008 0.000 1.084 384 T CB 0.500 69.362 68.868 -0.011 0.000 0.992 384 T HN 0.758 nan 8.240 nan 0.000 0.547 385 M N 2.690 122.289 119.600 -0.001 0.000 2.661 385 M HA -0.137 4.343 4.480 0.000 0.000 0.273 385 M C 2.406 178.702 176.300 -0.005 0.000 1.068 385 M CA 2.402 57.704 55.300 0.005 0.000 1.079 385 M CB -0.506 32.100 32.600 0.010 0.000 1.223 385 M HN 0.839 nan 8.290 nan 0.000 0.495 386 K N -0.016 120.378 120.400 -0.009 0.000 2.159 386 K HA -0.346 3.974 4.320 0.000 0.000 0.217 386 K C 1.566 178.149 176.600 -0.029 0.000 1.048 386 K CA 2.738 59.014 56.287 -0.018 0.000 0.941 386 K CB -0.387 32.102 32.500 -0.018 0.000 0.738 386 K HN 0.550 nan 8.250 nan 0.000 0.469 387 E N -0.388 119.793 120.200 -0.033 0.000 2.119 387 E HA -0.274 4.076 4.350 0.000 0.000 0.221 387 E C 1.891 178.451 176.600 -0.066 0.000 1.062 387 E CA 2.143 58.513 56.400 -0.050 0.000 0.894 387 E CB -0.124 29.545 29.700 -0.052 0.000 0.785 387 E HN 0.326 nan 8.360 nan 0.000 0.472 388 R N -0.464 120.000 120.500 -0.060 0.000 2.357 388 R HA -0.009 4.331 4.340 0.000 0.000 0.202 388 R C 1.698 177.972 176.300 -0.043 0.000 1.047 388 R CA 0.437 56.496 56.100 -0.069 0.000 1.034 388 R CB 0.101 30.384 30.300 -0.029 0.000 0.875 388 R HN 0.149 nan 8.270 nan 0.000 0.473 389 A N 0.926 123.723 122.820 -0.038 0.000 1.942 389 A HA 0.044 4.364 4.320 0.000 0.000 0.209 389 A C 0.762 178.317 177.584 -0.048 0.000 1.214 389 A CA 0.534 52.549 52.037 -0.037 0.000 0.686 389 A CB 0.373 19.352 19.000 -0.036 0.000 0.871 389 A HN 0.067 nan 8.150 nan 0.000 0.460 390 K N 0.675 121.044 120.400 -0.051 0.000 2.457 390 K HA 0.278 4.599 4.320 0.000 0.000 0.226 390 K C -2.565 173.995 176.600 -0.066 0.000 1.114 390 K CA -1.529 54.727 56.287 -0.052 0.000 1.089 390 K CB 0.824 33.297 32.500 -0.044 0.000 1.739 390 K HN 0.102 nan 8.250 nan 0.000 0.473 391 P HA -0.030 nan 4.420 nan 0.000 0.269 391 P C -0.952 176.295 177.300 -0.088 0.000 1.601 391 P CA 0.549 63.580 63.100 -0.115 0.000 0.831 391 P CB 0.042 31.657 31.700 -0.142 0.000 1.688 392 E N 0.691 120.852 120.200 -0.065 0.000 4.230 392 E HA 0.219 4.569 4.350 0.000 0.000 0.218 392 E C 0.310 176.885 176.600 -0.042 0.000 1.140 392 E CA 0.061 56.432 56.400 -0.048 0.000 1.405 392 E CB 0.344 30.023 29.700 -0.036 0.000 1.193 392 E HN 0.292 nan 8.360 nan 0.000 0.423 393 I N -2.608 117.933 120.570 -0.048 0.000 3.439 393 I HA 0.253 4.423 4.170 0.000 0.000 0.321 393 I C -0.421 175.669 176.117 -0.044 0.000 1.435 393 I CA -0.488 60.788 61.300 -0.040 0.000 0.914 393 I CB 0.161 38.138 38.000 -0.038 0.000 1.807 393 I HN -0.029 nan 8.210 nan 0.000 0.681 394 I N 2.418 122.957 120.570 -0.051 0.000 2.204 394 I HA 0.247 4.417 4.170 0.000 0.000 0.291 394 I C 0.626 176.720 176.117 -0.037 0.000 1.153 394 I CA 0.222 61.490 61.300 -0.053 0.000 1.546 394 I CB -0.501 37.455 38.000 -0.072 0.000 1.490 394 I HN 0.156 nan 8.210 nan 0.000 0.697 395 K N 2.049 122.431 120.400 -0.030 0.000 2.355 395 K HA 0.215 4.535 4.320 0.000 0.000 0.270 395 K C 1.552 178.140 176.600 -0.020 0.000 1.003 395 K CA 0.265 56.538 56.287 -0.022 0.000 0.957 395 K CB 0.707 33.196 32.500 -0.019 0.000 0.939 395 K HN 0.562 nan 8.250 nan 0.000 0.482 396 G N 1.848 110.639 108.800 -0.015 0.000 2.556 396 G HA2 -0.338 3.622 3.960 0.000 0.000 0.220 396 G HA3 -0.338 3.622 3.960 0.000 0.000 0.220 396 G C 1.295 176.187 174.900 -0.013 0.000 1.156 396 G CA 1.362 46.455 45.100 -0.012 0.000 0.766 396 G HN 0.607 nan 8.290 nan 0.000 0.583 397 S N 0.864 116.556 115.700 -0.013 0.000 2.523 397 S HA -0.115 4.355 4.470 0.000 0.000 0.226 397 S C 1.238 175.829 174.600 -0.015 0.000 1.062 397 S CA 0.855 59.048 58.200 -0.012 0.000 1.207 397 S CB -0.342 62.851 63.200 -0.012 0.000 1.151 397 S HN 0.485 nan 8.310 nan 0.000 0.408 398 R N 2.419 122.908 120.500 -0.018 0.000 2.637 398 R HA 0.152 4.492 4.340 0.000 0.000 0.331 398 R C 0.717 177.000 176.300 -0.028 0.000 1.166 398 R CA 0.530 56.616 56.100 -0.022 0.000 0.993 398 R CB -0.188 30.097 30.300 -0.025 0.000 1.012 398 R HN 0.539 nan 8.270 nan 0.000 0.461 399 K N 1.182 121.568 120.400 -0.024 0.000 1.048 399 K HA -0.115 4.205 4.320 0.000 0.000 0.073 399 K C 0.960 177.549 176.600 -0.018 0.000 2.468 399 K CA -0.090 56.180 56.287 -0.028 0.000 1.004 399 K CB -0.530 31.949 32.500 -0.034 0.000 2.754 399 K HN 0.331 nan 8.250 nan 0.000 0.320 400 R N 1.566 122.057 120.500 -0.013 0.000 2.139 400 R HA -0.139 4.201 4.340 0.000 0.000 0.243 400 R C 2.301 178.597 176.300 -0.006 0.000 1.145 400 R CA 1.859 57.954 56.100 -0.008 0.000 0.976 400 R CB -0.358 29.938 30.300 -0.006 0.000 0.866 400 R HN 0.294 nan 8.270 nan 0.000 0.449 401 R N 1.632 122.127 120.500 -0.008 0.000 2.075 401 R HA -0.120 4.220 4.340 0.000 0.000 0.232 401 R C 2.062 178.358 176.300 -0.006 0.000 1.126 401 R CA 1.524 57.620 56.100 -0.007 0.000 0.963 401 R CB -0.285 30.010 30.300 -0.008 0.000 0.858 401 R HN 0.212 nan 8.270 nan 0.000 0.435 402 I N 1.547 122.111 120.570 -0.011 0.000 2.179 402 I HA -0.214 3.956 4.170 0.000 0.000 0.242 402 I C 2.808 178.922 176.117 -0.004 0.000 1.088 402 I CA 1.184 62.477 61.300 -0.010 0.000 1.357 402 I CB -0.667 37.320 38.000 -0.021 0.000 1.051 402 I HN 0.277 nan 8.210 nan 0.000 0.409 403 A N 1.288 124.105 122.820 -0.005 0.000 1.863 403 A HA -0.313 4.007 4.320 0.000 0.000 0.218 403 A C 2.546 180.132 177.584 0.005 0.000 1.233 403 A CA 2.886 54.923 52.037 0.002 0.000 0.655 403 A CB -1.207 17.793 19.000 0.001 0.000 0.839 403 A HN 0.462 nan 8.150 nan 0.000 0.454 404 A N -1.187 121.634 122.820 0.003 0.000 1.872 404 A HA 0.227 4.547 4.320 0.000 0.000 0.214 404 A C 2.522 180.109 177.584 0.004 0.000 1.187 404 A CA 1.843 53.883 52.037 0.004 0.000 0.614 404 A CB -1.556 17.445 19.000 0.003 0.000 0.826 404 A HN 1.018 nan 8.150 nan 0.000 0.442 405 G N -0.188 108.613 108.800 0.002 0.000 2.507 405 G HA2 -0.376 3.584 3.960 0.000 0.000 0.221 405 G HA3 -0.376 3.584 3.960 0.000 0.000 0.221 405 G C 1.605 176.509 174.900 0.005 0.000 1.119 405 G CA 1.706 46.808 45.100 0.002 0.000 0.751 405 G HN 1.057 nan 8.290 nan 0.000 0.574 406 C N -1.782 117.522 119.300 0.007 0.000 2.673 406 C HA 0.611 5.071 4.460 0.000 0.000 0.264 406 C C 2.225 177.223 174.990 0.013 0.000 1.304 406 C CA 0.073 59.097 59.018 0.011 0.000 1.727 406 C CB -0.404 27.345 27.740 0.014 0.000 1.932 406 C HN 1.306 nan 8.230 nan 0.000 0.563 407 G N 0.698 109.505 108.800 0.011 0.000 2.175 407 G HA2 -0.214 3.746 3.960 0.000 0.000 0.244 407 G HA3 -0.214 3.746 3.960 0.000 0.000 0.244 407 G C -0.119 174.789 174.900 0.013 0.000 0.982 407 G CA 0.338 45.445 45.100 0.011 0.000 0.641 407 G HN 0.587 nan 8.290 nan 0.000 0.527 408 M N 1.382 120.991 119.600 0.015 0.000 2.080 408 M HA 0.315 4.795 4.480 0.000 0.000 0.350 408 M C 0.555 176.864 176.300 0.015 0.000 1.173 408 M CA -0.365 54.946 55.300 0.018 0.000 1.052 408 M CB 1.496 34.111 32.600 0.024 0.000 1.577 408 M HN 0.283 nan 8.290 nan 0.000 0.455 409 Q N 3.049 122.857 119.800 0.014 0.000 2.262 409 Q HA 0.024 4.364 4.340 0.000 0.000 0.298 409 Q C 0.605 176.613 176.000 0.013 0.000 1.083 409 Q CA -0.150 55.660 55.803 0.012 0.000 0.962 409 Q CB 0.651 29.396 28.738 0.011 0.000 1.104 409 Q HN 0.720 nan 8.270 nan 0.000 0.376 410 V N 3.455 123.375 119.914 0.010 0.000 2.409 410 V HA -0.550 3.570 4.120 0.000 0.000 0.212 410 V C 1.873 177.976 176.094 0.016 0.000 0.908 410 V CA 2.473 64.779 62.300 0.010 0.000 1.074 410 V CB -1.633 30.195 31.823 0.007 0.000 0.817 410 V HN 1.196 nan 8.190 nan 0.000 0.537 411 Q N -0.932 118.878 119.800 0.016 0.000 2.593 411 Q HA -0.499 3.841 4.340 0.000 0.000 0.238 411 Q C 1.691 177.709 176.000 0.030 0.000 1.101 411 Q CA 3.028 58.843 55.803 0.021 0.000 1.014 411 Q CB -0.850 27.899 28.738 0.019 0.000 0.951 411 Q HN 0.837 nan 8.270 nan 0.000 0.568 412 D N -0.874 119.545 120.400 0.033 0.000 2.565 412 D HA -0.240 4.400 4.640 0.000 0.000 0.189 412 D C 1.783 178.120 176.300 0.062 0.000 1.052 412 D CA 2.278 56.306 54.000 0.046 0.000 0.889 412 D CB -0.577 40.249 40.800 0.044 0.000 0.911 412 D HN 0.341 nan 8.370 nan 0.000 0.464 413 V N 1.184 121.127 119.914 0.048 0.000 2.232 413 V HA -0.200 3.920 4.120 0.000 0.000 0.239 413 V C 2.194 178.319 176.094 0.051 0.000 1.040 413 V CA 1.685 64.014 62.300 0.048 0.000 0.996 413 V CB -0.681 31.150 31.823 0.014 0.000 0.638 413 V HN 0.145 nan 8.190 nan 0.000 0.453 414 N N 0.677 119.394 118.700 0.029 0.000 2.089 414 N HA -0.207 4.533 4.740 0.000 0.000 0.198 414 N C 1.353 176.895 175.510 0.054 0.000 1.017 414 N CA 1.272 54.339 53.050 0.029 0.000 0.880 414 N CB -0.446 38.053 38.487 0.019 0.000 1.042 414 N HN 0.331 nan 8.380 nan 0.000 0.446 415 R N 1.536 122.070 120.500 0.055 0.000 5.015 415 R HA -0.027 4.313 4.340 0.000 0.000 0.181 415 R C 0.592 176.953 176.300 0.101 0.000 2.160 415 R CA 0.314 56.452 56.100 0.063 0.000 1.752 415 R CB -0.757 29.572 30.300 0.049 0.000 1.324 415 R HN 0.420 nan 8.270 nan 0.000 0.820 416 L N -5.558 115.756 121.223 0.151 0.000 1.728 416 L HA 0.011 4.351 4.340 0.000 0.000 0.193 416 L C 1.232 178.393 176.870 0.485 0.000 1.247 416 L CA 0.116 55.125 54.840 0.281 0.000 1.304 416 L CB -0.715 41.567 42.059 0.372 0.000 2.616 416 L HN -0.026 nan 8.230 nan 0.000 0.504 417 L N 0.921 122.321 121.223 0.295 0.000 2.171 417 L HA -0.270 4.070 4.340 0.000 0.000 0.216 417 L C 2.342 179.379 176.870 0.278 0.000 1.084 417 L CA 2.333 57.279 54.840 0.178 0.000 0.771 417 L CB -0.876 41.195 42.059 0.020 0.000 0.890 417 L HN 0.451 nan 8.230 nan 0.000 0.437 418 K N -0.425 120.096 120.400 0.202 0.000 2.211 418 K HA -0.060 4.260 4.320 0.000 0.000 0.201 418 K C 1.758 178.404 176.600 0.078 0.000 1.052 418 K CA 0.446 56.803 56.287 0.116 0.000 0.973 418 K CB 0.002 32.538 32.500 0.061 0.000 0.766 418 K HN 0.371 nan 8.250 nan 0.000 0.466 419 Q N -0.321 119.491 119.800 0.020 0.000 2.547 419 Q HA -0.054 4.286 4.340 0.000 0.000 0.217 419 Q C 0.387 176.143 176.000 -0.406 0.000 0.978 419 Q CA 0.777 56.464 55.803 -0.194 0.000 0.962 419 Q CB 0.055 28.631 28.738 -0.271 0.000 0.990 419 Q HN 0.281 nan 8.270 nan 0.000 0.538 420 F N -1.554 118.371 119.950 -0.041 0.000 2.421 420 F HA 0.105 4.632 4.527 0.000 0.000 0.270 420 F C 1.439 177.188 175.800 -0.086 0.000 0.894 420 F CA -0.210 57.706 58.000 -0.140 0.000 1.128 420 F CB 0.364 39.143 39.000 -0.369 0.000 1.011 420 F HN -0.070 nan 8.300 nan 0.000 0.788 421 D N 0.146 120.627 120.400 0.135 0.000 2.355 421 D HA -0.036 4.604 4.640 0.000 0.000 0.218 421 D C 0.948 177.274 176.300 0.044 0.000 1.004 421 D CA 0.845 54.883 54.000 0.063 0.000 0.880 421 D CB -0.038 40.786 40.800 0.040 0.000 0.911 421 D HN 0.235 nan 8.370 nan 0.000 0.528 422 D N -0.482 119.941 120.400 0.039 0.000 2.431 422 D HA -0.016 4.625 4.640 0.000 0.000 0.235 422 D C 1.895 178.207 176.300 0.021 0.000 0.980 422 D CA 0.100 54.114 54.000 0.023 0.000 0.912 422 D CB -0.093 40.715 40.800 0.013 0.000 1.056 422 D HN 0.035 nan 8.370 nan 0.000 0.494 423 M N 1.695 121.305 119.600 0.016 0.000 2.706 423 M HA -0.326 4.154 4.480 0.000 0.000 0.266 423 M C 2.002 178.326 176.300 0.039 0.000 1.060 423 M CA 2.087 57.401 55.300 0.023 0.000 1.070 423 M CB -1.022 31.604 32.600 0.044 0.000 1.241 423 M HN 0.027 nan 8.290 nan 0.000 0.488 424 Q N -0.445 119.390 119.800 0.058 0.000 1.954 424 Q HA -0.359 3.981 4.340 0.000 0.000 0.215 424 Q C 2.112 178.134 176.000 0.036 0.000 1.026 424 Q CA 3.093 58.929 55.803 0.054 0.000 0.881 424 Q CB -0.384 28.388 28.738 0.057 0.000 0.977 424 Q HN 0.612 nan 8.270 nan 0.000 0.416 425 R N -0.213 120.305 120.500 0.030 0.000 2.290 425 R HA -0.291 4.049 4.340 0.000 0.000 0.232 425 R C 2.296 178.607 176.300 0.019 0.000 1.110 425 R CA 2.900 59.013 56.100 0.022 0.000 0.871 425 R CB -0.756 29.555 30.300 0.019 0.000 0.964 425 R HN 0.604 nan 8.270 nan 0.000 0.410 426 M N -0.707 118.904 119.600 0.018 0.000 2.074 426 M HA -0.210 4.270 4.480 0.000 0.000 0.259 426 M C 2.263 178.575 176.300 0.019 0.000 1.079 426 M CA 2.270 57.580 55.300 0.015 0.000 1.119 426 M CB -0.285 32.322 32.600 0.011 0.000 1.297 426 M HN 0.461 nan 8.290 nan 0.000 0.416 427 M N 1.187 120.801 119.600 0.024 0.000 3.092 427 M HA -0.373 4.107 4.480 0.000 0.000 0.270 427 M C 1.753 178.071 176.300 0.029 0.000 1.042 427 M CA 2.989 58.307 55.300 0.029 0.000 1.052 427 M CB -0.743 31.882 32.600 0.043 0.000 1.250 427 M HN 0.385 nan 8.290 nan 0.000 0.529 428 K N 1.398 121.817 120.400 0.032 0.000 2.589 428 K HA -0.163 4.157 4.320 0.000 0.000 0.195 428 K C 0.205 176.819 176.600 0.022 0.000 1.042 428 K CA 1.471 57.776 56.287 0.029 0.000 0.940 428 K CB -0.981 31.536 32.500 0.028 0.000 0.776 428 K HN 0.614 nan 8.250 nan 0.000 0.487 429 K N 1.479 121.890 120.400 0.019 0.000 2.408 429 K HA 0.068 4.388 4.320 0.000 0.000 0.231 429 K C -0.527 176.081 176.600 0.014 0.000 1.261 429 K CA -0.144 56.152 56.287 0.015 0.000 1.193 429 K CB 0.087 32.595 32.500 0.013 0.000 1.431 429 K HN 0.009 nan 8.250 nan 0.000 0.243 430 M N 3.446 123.055 119.600 0.015 0.000 2.206 430 M HA 0.162 4.642 4.480 0.000 0.000 0.353 430 M C -0.226 176.081 176.300 0.012 0.000 1.242 430 M CA 0.002 55.311 55.300 0.014 0.000 1.179 430 M CB -0.057 32.553 32.600 0.017 0.000 1.374 430 M HN 0.669 nan 8.290 nan 0.000 0.427 431 K N 0.000 120.406 120.400 0.011 0.000 2.780 431 K HA 0.000 4.320 4.320 0.000 0.000 0.191 431 K CA 0.000 56.292 56.287 0.009 0.000 0.838 431 K CB 0.000 32.505 32.500 0.009 0.000 1.064 431 K HN 0.000 nan 8.250 nan 0.000 0.543