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 3a2x_1_G DATA FIRST_RESID 2 DATA SEQUENCE PGSIPLIGER FPEMEVTTDH GVIKLPDHYV SQGKWFVLFS HPADFTPVST DATA SEQUENCE TEFVSFARRY EDFQRLGVDL IGLSVDSVFS HIKWKEWIER HIGVRIPFPI DATA SEQUENCE IADPQGTVAR RLGLLHAESA THTVRGVFIV DARGVIRTML YYPMELGRLV DATA SEQUENCE DEILRIVKAL KLGDSLKRAV PADWPNNEII GEGLIVPPPT TEDQARARME DATA SEQUENCE SGQYRCLDWW FCWDTPASRD DVEEARRYLR RAAEKPAKLL YEE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.225 177.300 -0.125 0.000 1.155 2 P CA 0.000 63.037 63.100 -0.105 0.000 0.800 2 P CB 0.000 31.652 31.700 -0.080 0.000 0.726 3 G N -0.806 107.899 108.800 -0.159 0.000 2.766 3 G HA2 0.611 4.571 3.960 -0.000 0.000 0.288 3 G HA3 0.611 4.571 3.960 -0.000 0.000 0.288 3 G C -1.550 173.281 174.900 -0.116 0.000 1.408 3 G CA -0.356 44.656 45.100 -0.147 0.000 0.852 3 G HN 0.616 nan 8.290 nan 0.000 0.487 4 S N -0.931 114.724 115.700 -0.075 0.000 2.482 4 S HA 0.780 5.250 4.470 -0.000 0.000 0.303 4 S C -0.394 174.206 174.600 -0.001 0.000 1.091 4 S CA -0.720 57.457 58.200 -0.039 0.000 1.057 4 S CB 0.680 63.863 63.200 -0.027 0.000 1.031 4 S HN 1.062 nan 8.310 nan 0.000 0.485 5 I N 1.328 121.916 120.570 0.030 0.000 2.828 5 I HA 0.726 4.896 4.170 -0.000 0.000 0.302 5 I C -2.618 173.570 176.117 0.117 0.000 1.101 5 I CA -2.669 58.703 61.300 0.120 0.000 1.031 5 I CB 1.965 40.071 38.000 0.176 0.000 1.231 5 I HN 0.414 nan 8.210 nan 0.000 0.427 6 P HA 0.386 nan 4.420 nan 0.000 0.274 6 P C -1.153 176.247 177.300 0.167 0.000 1.260 6 P CA -0.221 62.943 63.100 0.106 0.000 0.793 6 P CB 1.041 32.769 31.700 0.046 0.000 1.048 7 L N -0.482 120.811 121.223 0.117 0.000 2.371 7 L HA 0.467 4.807 4.340 -0.000 0.000 0.262 7 L C 0.476 177.403 176.870 0.095 0.000 1.006 7 L CA -1.369 53.535 54.840 0.107 0.000 0.818 7 L CB 1.685 43.782 42.059 0.063 0.000 1.354 7 L HN 0.244 nan 8.230 nan 0.000 0.415 8 I N 1.599 122.217 120.570 0.081 0.000 2.775 8 I HA 0.067 4.236 4.170 -0.000 0.000 0.290 8 I C 1.348 177.488 176.117 0.037 0.000 1.203 8 I CA 1.459 62.794 61.300 0.059 0.000 1.433 8 I CB 0.271 38.296 38.000 0.043 0.000 1.354 8 I HN 0.973 nan 8.210 nan 0.000 0.579 9 G N 3.992 112.806 108.800 0.024 0.000 2.241 9 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.244 9 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.244 9 G C 0.170 175.076 174.900 0.011 0.000 0.998 9 G CA -0.343 44.763 45.100 0.009 0.000 0.621 9 G HN 0.641 nan 8.290 nan 0.000 0.519 10 E N 0.751 120.966 120.200 0.024 0.000 2.343 10 E HA 0.425 4.775 4.350 -0.000 0.000 0.269 10 E C 0.699 177.316 176.600 0.028 0.000 1.047 10 E CA -0.759 55.653 56.400 0.021 0.000 0.874 10 E CB 0.943 30.655 29.700 0.021 0.000 1.033 10 E HN 0.341 nan 8.360 nan 0.000 0.409 11 R N 1.938 122.453 120.500 0.025 0.000 2.623 11 R HA 0.002 4.342 4.340 -0.000 0.000 0.271 11 R C -0.339 176.012 176.300 0.085 0.000 1.043 11 R CA -0.239 55.892 56.100 0.053 0.000 1.083 11 R CB 0.294 30.621 30.300 0.046 0.000 0.974 11 R HN 0.413 nan 8.270 nan 0.000 0.436 12 F N 6.097 126.044 119.950 -0.005 0.000 2.607 12 F HA 0.090 4.617 4.527 -0.000 0.000 0.374 12 F C -1.671 174.139 175.800 0.016 0.000 1.104 12 F CA -1.446 56.560 58.000 0.009 0.000 1.296 12 F CB 0.430 39.472 39.000 0.071 0.000 1.085 12 F HN 0.474 nan 8.300 nan 0.000 0.584 13 P HA -0.041 nan 4.420 nan 0.000 0.266 13 P C -0.862 176.349 177.300 -0.148 0.000 1.215 13 P CA 0.127 63.017 63.100 -0.350 0.000 0.763 13 P CB 0.371 31.799 31.700 -0.452 0.000 0.806 14 E N 4.335 124.527 120.200 -0.013 0.000 2.366 14 E HA 0.271 4.621 4.350 -0.000 0.000 0.266 14 E C -0.262 176.361 176.600 0.038 0.000 1.015 14 E CA -0.026 56.414 56.400 0.066 0.000 0.906 14 E CB 0.152 29.880 29.700 0.047 0.000 0.979 14 E HN 0.421 nan 8.360 nan 0.000 0.443 15 M N 1.785 121.431 119.600 0.077 0.000 2.490 15 M HA 0.387 4.867 4.480 -0.000 0.000 0.286 15 M C -1.335 174.991 176.300 0.043 0.000 1.185 15 M CA -0.944 54.383 55.300 0.045 0.000 0.912 15 M CB 1.839 34.461 32.600 0.038 0.000 1.744 15 M HN 0.243 nan 8.290 nan 0.000 0.494 16 E N 2.196 122.404 120.200 0.015 0.000 2.197 16 E HA 0.661 5.011 4.350 -0.000 0.000 0.281 16 E C -1.332 175.263 176.600 -0.008 0.000 0.995 16 E CA -0.886 55.511 56.400 -0.004 0.000 0.808 16 E CB 1.764 31.458 29.700 -0.011 0.000 1.093 16 E HN 0.662 nan 8.360 nan 0.000 0.394 17 V N 1.000 120.900 119.914 -0.023 0.000 2.823 17 V HA 0.576 4.696 4.120 -0.000 0.000 0.312 17 V C -0.318 175.751 176.094 -0.041 0.000 1.072 17 V CA -0.835 61.452 62.300 -0.021 0.000 0.937 17 V CB 1.842 33.661 31.823 -0.007 0.000 1.013 17 V HN 0.598 nan 8.190 nan 0.000 0.430 18 T N 3.499 118.035 114.554 -0.031 0.000 2.743 18 T HA 0.603 4.953 4.350 -0.000 0.000 0.293 18 T C 0.334 175.021 174.700 -0.022 0.000 0.945 18 T CA 0.204 62.281 62.100 -0.038 0.000 1.030 18 T CB 0.766 69.606 68.868 -0.047 0.000 0.912 18 T HN 1.237 nan 8.240 nan 0.000 0.483 19 T N -0.867 113.672 114.554 -0.025 0.000 2.950 19 T HA 0.366 4.716 4.350 -0.000 0.000 0.288 19 T C 0.781 175.505 174.700 0.040 0.000 1.035 19 T CA -0.952 61.154 62.100 0.010 0.000 1.028 19 T CB 1.362 70.206 68.868 -0.040 0.000 1.109 19 T HN 0.445 nan 8.240 nan 0.000 0.514 20 D N -0.897 119.567 120.400 0.107 0.000 2.392 20 D HA -0.084 4.556 4.640 -0.000 0.000 0.228 20 D C 0.890 177.329 176.300 0.231 0.000 1.003 20 D CA 0.754 54.836 54.000 0.136 0.000 0.917 20 D CB -0.643 40.273 40.800 0.193 0.000 0.890 20 D HN 0.860 nan 8.370 nan 0.000 0.532 21 H N -1.033 118.028 119.070 -0.016 0.000 2.755 21 H HA 0.448 5.003 4.556 -0.000 0.000 0.273 21 H C 0.761 176.060 175.328 -0.048 0.000 1.055 21 H CA -0.215 55.819 56.048 -0.024 0.000 1.191 21 H CB 1.002 30.756 29.762 -0.013 0.000 1.536 21 H HN 0.283 nan 8.280 nan 0.000 0.529 22 G N 0.688 109.518 108.800 0.051 0.000 2.423 22 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.684 22 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.684 22 G C -1.090 173.775 174.900 -0.057 0.000 1.309 22 G CA -0.837 44.255 45.100 -0.013 0.000 0.950 22 G HN 0.049 nan 8.290 nan 0.000 0.587 23 V N 1.048 120.921 119.914 -0.068 0.000 2.530 23 V HA 0.595 4.715 4.120 -0.000 0.000 0.282 23 V C 1.011 177.021 176.094 -0.140 0.000 1.048 23 V CA 0.655 62.904 62.300 -0.085 0.000 0.997 23 V CB 0.603 32.392 31.823 -0.057 0.000 0.987 23 V HN 1.104 nan 8.190 nan 0.000 0.477 24 I N 1.612 122.075 120.570 -0.178 0.000 2.865 24 I HA 0.649 4.818 4.170 -0.000 0.000 0.302 24 I C -0.663 175.359 176.117 -0.159 0.000 1.140 24 I CA -1.102 60.036 61.300 -0.269 0.000 1.021 24 I CB 2.097 39.736 38.000 -0.602 0.000 1.233 24 I HN 0.421 nan 8.210 nan 0.000 0.427 25 K N 4.782 125.115 120.400 -0.110 0.000 2.201 25 K HA 0.618 4.938 4.320 -0.000 0.000 0.278 25 K C -1.407 175.186 176.600 -0.012 0.000 1.027 25 K CA -0.555 55.713 56.287 -0.033 0.000 0.909 25 K CB 1.076 33.575 32.500 -0.002 0.000 1.062 25 K HN 0.671 nan 8.250 nan 0.000 0.465 26 L N 6.356 127.606 121.223 0.045 0.000 2.331 26 L HA 0.409 4.749 4.340 -0.000 0.000 0.275 26 L C -1.510 175.511 176.870 0.251 0.000 1.022 26 L CA -2.059 52.840 54.840 0.098 0.000 0.812 26 L CB 1.941 44.082 42.059 0.136 0.000 1.257 26 L HN 0.620 nan 8.230 nan 0.000 0.435 27 P HA 0.003 nan 4.420 nan 0.000 0.249 27 P C 0.235 177.650 177.300 0.192 0.000 1.229 27 P CA 0.321 63.597 63.100 0.292 0.000 0.788 27 P CB 0.332 32.283 31.700 0.418 0.000 1.072 28 D N -0.182 120.291 120.400 0.122 0.000 2.149 28 D HA -0.235 4.405 4.640 -0.000 0.000 0.194 28 D C 1.889 178.197 176.300 0.013 0.000 1.001 28 D CA 1.381 55.421 54.000 0.068 0.000 0.849 28 D CB -1.113 39.718 40.800 0.051 0.000 0.939 28 D HN 0.317 nan 8.370 nan 0.000 0.449 29 H N -0.961 118.010 119.070 -0.164 0.000 2.353 29 H HA -0.181 4.375 4.556 -0.001 0.000 0.298 29 H C 1.505 176.597 175.328 -0.394 0.000 1.103 29 H CA 1.752 57.591 56.048 -0.348 0.000 1.293 29 H CB -0.265 29.144 29.762 -0.588 0.000 1.372 29 H HN 0.328 nan 8.280 nan 0.000 0.501 30 Y N -1.603 118.612 120.300 -0.141 0.000 2.301 30 Y HA -0.009 4.541 4.550 -0.001 0.000 0.295 30 Y C 2.757 178.651 175.900 -0.009 0.000 1.119 30 Y CA 0.660 58.699 58.100 -0.103 0.000 1.162 30 Y CB -0.251 38.228 38.460 0.031 0.000 1.046 30 Y HN 0.002 nan 8.280 nan 0.000 0.538 31 V N 0.284 120.304 119.914 0.177 0.000 2.317 31 V HA -0.357 3.762 4.120 -0.000 0.000 0.251 31 V C 2.395 178.520 176.094 0.051 0.000 1.065 31 V CA 2.446 64.810 62.300 0.108 0.000 1.049 31 V CB -0.982 30.896 31.823 0.091 0.000 0.651 31 V HN 0.606 nan 8.190 nan 0.000 0.450 32 S N -0.450 115.253 115.700 0.004 0.000 2.489 32 S HA -0.157 4.313 4.470 -0.000 0.000 0.228 32 S C 1.607 176.191 174.600 -0.026 0.000 0.995 32 S CA 0.928 59.118 58.200 -0.017 0.000 0.934 32 S CB -0.287 62.889 63.200 -0.041 0.000 0.771 32 S HN 0.766 nan 8.310 nan 0.000 0.522 33 Q N 0.599 120.378 119.800 -0.036 0.000 2.360 33 Q HA 0.364 4.704 4.340 -0.000 0.000 0.202 33 Q C 1.069 177.101 176.000 0.054 0.000 0.915 33 Q CA 0.157 55.953 55.803 -0.011 0.000 0.943 33 Q CB 0.193 28.903 28.738 -0.047 0.000 1.064 33 Q HN 0.699 nan 8.270 nan 0.000 0.511 34 G N 1.613 110.459 108.800 0.077 0.000 2.176 34 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.252 34 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.252 34 G C -0.300 174.710 174.900 0.185 0.000 1.024 34 G CA 0.132 45.300 45.100 0.113 0.000 0.755 34 G HN 0.088 nan 8.290 nan 0.000 0.507 35 K N -0.934 119.596 120.400 0.218 0.000 2.207 35 K HA 0.654 4.974 4.320 -0.000 0.000 0.255 35 K C -0.016 176.801 176.600 0.362 0.000 0.941 35 K CA -0.789 55.679 56.287 0.302 0.000 0.825 35 K CB 0.692 33.370 32.500 0.295 0.000 1.119 35 K HN 0.190 nan 8.250 nan 0.000 0.430 36 W N 3.472 124.810 121.300 0.063 0.000 2.183 36 W HA 0.377 5.037 4.660 -0.000 0.000 0.348 36 W C 0.060 176.570 176.519 -0.016 0.000 1.257 36 W CA -0.126 57.215 57.345 -0.006 0.000 1.324 36 W CB 0.198 29.637 29.460 -0.035 0.000 1.144 36 W HN 0.444 nan 8.180 nan 0.000 0.622 37 F N -0.961 118.940 119.950 -0.082 0.000 2.599 37 F HA 0.776 5.303 4.527 -0.001 0.000 0.311 37 F C -1.362 174.313 175.800 -0.209 0.000 1.076 37 F CA -1.730 56.067 58.000 -0.337 0.000 0.937 37 F CB 0.713 39.176 39.000 -0.894 0.000 1.282 37 F HN -0.074 nan 8.300 nan 0.000 0.460 38 V N 3.775 123.640 119.914 -0.081 0.000 2.357 38 V HA 0.385 4.504 4.120 -0.000 0.000 0.284 38 V C -0.499 175.588 176.094 -0.012 0.000 1.018 38 V CA -0.626 61.618 62.300 -0.093 0.000 0.841 38 V CB 1.371 33.083 31.823 -0.185 0.000 0.991 38 V HN 0.850 nan 8.190 nan 0.000 0.437 39 L N 7.408 128.700 121.223 0.114 0.000 2.275 39 L HA 0.748 5.088 4.340 -0.000 0.000 0.288 39 L C -0.702 176.296 176.870 0.213 0.000 1.046 39 L CA -0.261 54.651 54.840 0.120 0.000 0.805 39 L CB 0.745 42.904 42.059 0.166 0.000 1.193 39 L HN 0.681 nan 8.230 nan 0.000 0.426 40 F N 2.498 122.393 119.950 -0.093 0.000 2.603 40 F HA 0.879 5.406 4.527 -0.001 0.000 0.317 40 F C -0.559 175.285 175.800 0.073 0.000 1.066 40 F CA -0.672 57.305 58.000 -0.038 0.000 0.941 40 F CB 1.510 40.377 39.000 -0.223 0.000 1.291 40 F HN 0.439 nan 8.300 nan 0.000 0.472 41 S N 0.290 116.118 115.700 0.213 0.000 2.634 41 S HA 0.756 5.226 4.470 -0.000 0.000 0.296 41 S C -1.416 173.405 174.600 0.367 0.000 1.104 41 S CA -0.599 57.701 58.200 0.167 0.000 0.920 41 S CB 1.840 65.138 63.200 0.164 0.000 1.111 41 S HN 1.188 nan 8.310 nan 0.000 0.493 42 H N -1.324 117.883 119.070 0.229 0.000 2.985 42 H HA 0.539 5.095 4.556 -0.000 0.000 0.360 42 H C -2.954 172.464 175.328 0.150 0.000 1.221 42 H CA -1.942 54.258 56.048 0.254 0.000 1.121 42 H CB 0.755 30.757 29.762 0.400 0.000 1.854 42 H HN 0.405 nan 8.280 nan 0.000 0.551 43 P HA 0.090 nan 4.420 nan 0.000 0.215 43 P C 0.123 177.343 177.300 -0.133 0.000 1.157 43 P CA 1.495 64.591 63.100 -0.007 0.000 0.859 43 P CB 0.488 32.187 31.700 -0.001 0.000 0.786 44 A N -0.880 121.844 122.820 -0.161 0.000 2.589 44 A HA 0.464 4.784 4.320 -0.000 0.000 0.296 44 A C -1.280 176.120 177.584 -0.307 0.000 1.062 44 A CA -0.628 51.272 52.037 -0.229 0.000 0.686 44 A CB 0.640 19.411 19.000 -0.381 0.000 1.282 44 A HN -0.168 nan 8.150 nan 0.000 0.404 45 D N 0.062 120.184 120.400 -0.463 0.000 2.368 45 D HA 0.445 5.085 4.640 -0.000 0.000 0.240 45 D C 0.269 175.955 176.300 -1.023 0.000 1.169 45 D CA 0.728 53.960 54.000 -1.280 0.000 0.906 45 D CB -0.167 40.135 40.800 -0.830 0.000 1.187 45 D HN 0.550 nan 8.370 nan 0.000 0.435 46 F N -1.822 117.145 119.950 -1.638 0.000 3.080 46 F HA -0.252 4.275 4.527 -0.001 0.000 0.292 46 F C 0.564 176.107 175.800 -0.427 0.000 0.891 46 F CA 0.609 58.179 58.000 -0.717 0.000 1.086 46 F CB -2.064 36.651 39.000 -0.476 0.000 1.095 46 F HN 0.261 nan 8.300 nan 0.000 0.633 47 T N -2.727 111.673 114.554 -0.257 0.000 2.887 47 T HA 0.582 4.931 4.350 -0.000 0.000 0.288 47 T C -1.412 173.310 174.700 0.036 0.000 1.021 47 T CA -1.577 60.468 62.100 -0.091 0.000 1.000 47 T CB 3.016 71.827 68.868 -0.096 0.000 1.034 47 T HN -0.174 nan 8.240 nan 0.000 0.467 48 P HA 0.008 nan 4.420 nan 0.000 0.216 48 P C 1.703 179.085 177.300 0.138 0.000 1.156 48 P CA 0.468 63.626 63.100 0.096 0.000 0.855 48 P CB -0.108 31.628 31.700 0.061 0.000 0.786 49 V N 0.920 120.907 119.914 0.122 0.000 2.343 49 V HA -0.205 3.914 4.120 -0.000 0.000 0.247 49 V C 2.707 178.930 176.094 0.215 0.000 1.051 49 V CA 2.396 64.782 62.300 0.142 0.000 1.036 49 V CB -1.604 30.293 31.823 0.123 0.000 0.654 49 V HN 0.156 nan 8.190 nan 0.000 0.451 50 S N -0.251 115.606 115.700 0.261 0.000 2.382 50 S HA -0.208 4.262 4.470 -0.000 0.000 0.228 50 S C 2.070 176.995 174.600 0.542 0.000 1.027 50 S CA 1.959 60.406 58.200 0.410 0.000 0.991 50 S CB -0.440 62.955 63.200 0.325 0.000 0.823 50 S HN 0.696 nan 8.310 nan 0.000 0.469 51 T N 2.195 117.030 114.554 0.469 0.000 2.737 51 T HA -0.115 4.235 4.350 -0.000 0.000 0.265 51 T C 2.448 177.298 174.700 0.249 0.000 1.038 51 T CA 1.781 64.092 62.100 0.352 0.000 1.144 51 T CB -0.894 68.166 68.868 0.320 0.000 0.866 51 T HN 0.773 nan 8.240 nan 0.000 0.434 52 T N 1.287 115.972 114.554 0.218 0.000 2.737 52 T HA -0.162 4.187 4.350 -0.000 0.000 0.269 52 T C 1.724 176.509 174.700 0.140 0.000 1.040 52 T CA 1.460 63.652 62.100 0.154 0.000 1.142 52 T CB -0.435 68.501 68.868 0.114 0.000 0.861 52 T HN 0.500 nan 8.240 nan 0.000 0.456 53 E N -0.003 120.319 120.200 0.203 0.000 2.112 53 E HA 0.066 4.416 4.350 -0.000 0.000 0.190 53 E C 1.822 178.577 176.600 0.258 0.000 0.979 53 E CA 0.741 57.225 56.400 0.140 0.000 0.814 53 E CB -0.236 29.581 29.700 0.194 0.000 0.762 53 E HN 0.503 nan 8.360 nan 0.000 0.460 54 F N 0.554 120.642 119.950 0.231 0.000 2.186 54 F HA -0.170 4.357 4.527 -0.001 0.000 0.299 54 F C 2.251 178.162 175.800 0.185 0.000 1.090 54 F CA 0.711 58.871 58.000 0.267 0.000 1.307 54 F CB -0.376 38.578 39.000 -0.077 0.000 1.019 54 F HN -0.133 nan 8.300 nan 0.000 0.489 55 V N -1.382 118.669 119.914 0.228 0.000 2.407 55 V HA -0.281 3.838 4.120 -0.000 0.000 0.248 55 V C 2.523 178.683 176.094 0.109 0.000 1.055 55 V CA 1.997 64.375 62.300 0.130 0.000 1.049 55 V CB -0.764 31.116 31.823 0.095 0.000 0.662 55 V HN 0.390 nan 8.190 nan 0.000 0.455 56 S N -0.641 115.088 115.700 0.049 0.000 2.356 56 S HA -0.185 4.284 4.470 -0.000 0.000 0.223 56 S C 1.895 176.461 174.600 -0.057 0.000 1.032 56 S CA 1.786 59.943 58.200 -0.071 0.000 1.005 56 S CB -0.414 62.643 63.200 -0.239 0.000 0.867 56 S HN 0.529 nan 8.310 nan 0.000 0.449 57 F N 1.647 121.576 119.950 -0.035 0.000 2.102 57 F HA -0.027 4.500 4.527 -0.000 0.000 0.298 57 F C 2.656 178.586 175.800 0.217 0.000 1.105 57 F CA 0.970 58.948 58.000 -0.037 0.000 1.239 57 F CB -0.561 38.216 39.000 -0.372 0.000 0.991 57 F HN 0.298 nan 8.300 nan 0.000 0.474 58 A N 0.258 123.366 122.820 0.480 0.000 1.877 58 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 58 A C 2.178 179.923 177.584 0.268 0.000 1.186 58 A CA 1.601 53.849 52.037 0.351 0.000 0.620 58 A CB -0.694 18.388 19.000 0.137 0.000 0.822 58 A HN 0.303 nan 8.150 nan 0.000 0.443 59 R N -0.913 119.699 120.500 0.187 0.000 2.127 59 R HA -0.055 4.285 4.340 -0.000 0.000 0.238 59 R C 1.812 178.208 176.300 0.160 0.000 1.134 59 R CA 1.495 57.678 56.100 0.137 0.000 0.975 59 R CB -0.188 30.158 30.300 0.076 0.000 0.865 59 R HN 0.408 nan 8.270 nan 0.000 0.447 60 R N -0.730 119.888 120.500 0.196 0.000 2.356 60 R HA 0.004 4.344 4.340 -0.000 0.000 0.234 60 R C 1.008 177.500 176.300 0.320 0.000 0.929 60 R CA -0.073 56.124 56.100 0.163 0.000 1.084 60 R CB 0.127 30.475 30.300 0.080 0.000 1.105 60 R HN 0.223 nan 8.270 nan 0.000 0.515 61 Y N 1.466 121.922 120.300 0.260 0.000 2.274 61 Y HA -0.172 4.378 4.550 -0.001 0.000 0.290 61 Y C 2.074 178.111 175.900 0.228 0.000 1.145 61 Y CA 1.515 59.802 58.100 0.312 0.000 1.203 61 Y CB 0.196 38.829 38.460 0.288 0.000 0.984 61 Y HN 0.074 nan 8.280 nan 0.000 0.533 62 E N -0.445 119.846 120.200 0.151 0.000 2.204 62 E HA -0.191 4.158 4.350 -0.000 0.000 0.194 62 E C 1.303 177.886 176.600 -0.027 0.000 0.989 62 E CA 1.166 57.583 56.400 0.028 0.000 0.824 62 E CB 0.022 29.763 29.700 0.068 0.000 0.756 62 E HN 0.504 nan 8.360 nan 0.000 0.477 63 D N -0.403 119.977 120.400 -0.034 0.000 2.149 63 D HA -0.108 4.531 4.640 -0.000 0.000 0.201 63 D C 1.582 177.731 176.300 -0.252 0.000 0.972 63 D CA 0.749 54.669 54.000 -0.133 0.000 0.835 63 D CB -0.267 40.414 40.800 -0.198 0.000 0.966 63 D HN 0.189 nan 8.370 nan 0.000 0.476 64 F N 1.230 121.094 119.950 -0.143 0.000 2.146 64 F HA -0.102 4.425 4.527 -0.000 0.000 0.298 64 F C 2.665 178.347 175.800 -0.196 0.000 1.096 64 F CA 0.951 58.846 58.000 -0.176 0.000 1.275 64 F CB -0.272 38.627 39.000 -0.169 0.000 1.008 64 F HN -0.088 nan 8.300 nan 0.000 0.480 65 Q N -0.099 119.641 119.800 -0.100 0.000 2.135 65 Q HA -0.205 4.135 4.340 -0.000 0.000 0.204 65 Q C 2.318 178.280 176.000 -0.063 0.000 0.981 65 Q CA 1.299 57.022 55.803 -0.134 0.000 0.856 65 Q CB -0.204 28.407 28.738 -0.212 0.000 0.902 65 Q HN 0.399 nan 8.270 nan 0.000 0.425 66 R N 0.115 120.579 120.500 -0.059 0.000 2.120 66 R HA -0.095 4.245 4.340 -0.000 0.000 0.234 66 R C 2.024 178.295 176.300 -0.049 0.000 1.123 66 R CA 0.919 56.995 56.100 -0.041 0.000 0.975 66 R CB -0.112 30.169 30.300 -0.032 0.000 0.866 66 R HN 0.273 nan 8.270 nan 0.000 0.446 67 L N -0.905 120.274 121.223 -0.072 0.000 2.558 67 L HA 0.198 4.538 4.340 -0.000 0.000 0.225 67 L C 1.054 177.854 176.870 -0.117 0.000 1.128 67 L CA 0.410 55.182 54.840 -0.113 0.000 0.868 67 L CB 0.104 42.066 42.059 -0.162 0.000 1.006 67 L HN 0.384 nan 8.230 nan 0.000 0.454 68 G N 0.794 109.566 108.800 -0.048 0.000 2.171 68 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.238 68 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.238 68 G C -0.187 174.749 174.900 0.060 0.000 1.039 68 G CA -0.079 45.024 45.100 0.006 0.000 0.759 68 G HN 0.103 nan 8.290 nan 0.000 0.501 69 V N 0.736 120.685 119.914 0.059 0.000 2.448 69 V HA 0.519 4.639 4.120 -0.000 0.000 0.295 69 V C -0.163 175.972 176.094 0.069 0.000 1.025 69 V CA -1.084 61.290 62.300 0.124 0.000 0.859 69 V CB 1.858 33.787 31.823 0.177 0.000 0.988 69 V HN 0.278 nan 8.190 nan 0.000 0.431 70 D N 3.250 123.668 120.400 0.030 0.000 2.387 70 D HA 0.647 5.287 4.640 -0.000 0.000 0.255 70 D C -0.569 175.621 176.300 -0.183 0.000 1.081 70 D CA -0.203 53.785 54.000 -0.021 0.000 0.994 70 D CB 2.253 43.077 40.800 0.041 0.000 1.127 70 D HN 0.272 nan 8.370 nan 0.000 0.513 71 L N 1.216 122.337 121.223 -0.171 0.000 2.362 71 L HA 0.610 4.949 4.340 -0.000 0.000 0.271 71 L C -0.410 176.288 176.870 -0.287 0.000 1.002 71 L CA -0.776 53.807 54.840 -0.427 0.000 0.818 71 L CB 2.367 43.912 42.059 -0.856 0.000 1.298 71 L HN 0.200 nan 8.230 nan 0.000 0.420 72 I N 1.112 121.489 120.570 -0.321 0.000 2.586 72 I HA 0.597 4.766 4.170 -0.000 0.000 0.288 72 I C -0.111 175.731 176.117 -0.458 0.000 1.147 72 I CA -0.112 61.049 61.300 -0.231 0.000 1.047 72 I CB 1.779 39.681 38.000 -0.164 0.000 1.244 72 I HN 0.641 nan 8.210 nan 0.000 0.429 73 G N 6.016 114.531 108.800 -0.473 0.000 2.557 73 G HA2 0.699 4.659 3.960 -0.000 0.000 0.302 73 G HA3 0.699 4.659 3.960 -0.000 0.000 0.302 73 G C -1.589 173.123 174.900 -0.313 0.000 1.311 73 G CA -0.509 44.089 45.100 -0.838 0.000 1.030 73 G HN 0.595 nan 8.290 nan 0.000 0.509 74 L N -0.036 121.090 121.223 -0.163 0.000 2.611 74 L HA 0.657 4.997 4.340 -0.000 0.000 0.260 74 L C -0.315 176.507 176.870 -0.082 0.000 0.924 74 L CA -0.310 54.500 54.840 -0.050 0.000 0.901 74 L CB 1.632 43.672 42.059 -0.032 0.000 1.369 74 L HN 1.066 nan 8.230 nan 0.000 0.415 75 S N 1.987 117.648 115.700 -0.064 0.000 2.656 75 S HA 0.550 5.020 4.470 -0.000 0.000 0.273 75 S C 0.547 175.143 174.600 -0.007 0.000 1.168 75 S CA -0.150 57.933 58.200 -0.195 0.000 0.817 75 S CB 1.105 63.944 63.200 -0.601 0.000 1.146 75 S HN 1.650 nan 8.310 nan 0.000 0.475 76 V N -1.499 118.409 119.914 -0.011 0.000 3.510 76 V HA 0.193 4.312 4.120 -0.000 0.000 0.270 76 V C 0.227 176.316 176.094 -0.009 0.000 1.201 76 V CA 0.473 62.773 62.300 0.001 0.000 1.166 76 V CB -1.426 30.385 31.823 -0.020 0.000 0.825 76 V HN 0.717 nan 8.190 nan 0.000 0.484 77 D N 2.140 122.539 120.400 -0.001 0.000 2.360 77 D HA 0.243 4.882 4.640 -0.000 0.000 0.242 77 D C 0.669 176.800 176.300 -0.281 0.000 1.184 77 D CA 0.802 54.752 54.000 -0.083 0.000 0.930 77 D CB 1.482 42.254 40.800 -0.047 0.000 1.161 77 D HN 0.588 nan 8.370 nan 0.000 0.447 78 S N -0.921 114.626 115.700 -0.256 0.000 2.614 78 S HA 0.074 4.544 4.470 -0.000 0.000 0.265 78 S C 1.575 175.815 174.600 -0.601 0.000 1.303 78 S CA -0.551 57.467 58.200 -0.305 0.000 1.000 78 S CB 1.200 64.377 63.200 -0.039 0.000 0.935 78 S HN 0.373 nan 8.310 nan 0.000 0.551 79 V N -0.800 118.762 119.914 -0.586 0.000 2.469 79 V HA -0.110 4.010 4.120 -0.000 0.000 0.251 79 V C 1.852 177.692 176.094 -0.423 0.000 1.064 79 V CA 1.577 63.566 62.300 -0.518 0.000 1.066 79 V CB -1.723 29.802 31.823 -0.496 0.000 0.667 79 V HN 0.820 nan 8.190 nan 0.000 0.461 80 F N 1.601 121.530 119.950 -0.034 0.000 2.102 80 F HA -0.070 4.457 4.527 -0.001 0.000 0.298 80 F C 2.837 178.688 175.800 0.085 0.000 1.105 80 F CA 1.734 59.754 58.000 0.033 0.000 1.239 80 F CB -1.093 37.922 39.000 0.026 0.000 0.991 80 F HN 0.070 nan 8.300 nan 0.000 0.474 81 S N -1.014 114.798 115.700 0.186 0.000 2.382 81 S HA -0.188 4.282 4.470 -0.000 0.000 0.228 81 S C 1.775 176.540 174.600 0.276 0.000 1.027 81 S CA 1.137 59.484 58.200 0.245 0.000 0.991 81 S CB -0.485 62.813 63.200 0.164 0.000 0.823 81 S HN 0.365 nan 8.310 nan 0.000 0.469 82 H N 1.333 120.479 119.070 0.127 0.000 2.321 82 H HA 0.046 4.602 4.556 -0.001 0.000 0.300 82 H C 2.092 177.498 175.328 0.129 0.000 1.087 82 H CA 1.060 57.188 56.048 0.133 0.000 1.319 82 H CB -0.662 29.146 29.762 0.077 0.000 1.379 82 H HN 0.374 nan 8.280 nan 0.000 0.501 83 I N 0.435 121.152 120.570 0.246 0.000 2.252 83 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 83 I C 2.243 178.488 176.117 0.212 0.000 1.102 83 I CA 0.908 62.318 61.300 0.182 0.000 1.385 83 I CB -0.102 37.990 38.000 0.152 0.000 1.064 83 I HN 0.067 nan 8.210 nan 0.000 0.414 84 K N 0.047 120.624 120.400 0.296 0.000 2.057 84 K HA -0.232 4.087 4.320 -0.000 0.000 0.207 84 K C 1.789 178.651 176.600 0.436 0.000 1.049 84 K CA 1.410 57.934 56.287 0.396 0.000 0.931 84 K CB -0.733 32.063 32.500 0.494 0.000 0.714 84 K HN 0.406 nan 8.250 nan 0.000 0.440 85 W N 2.638 123.893 121.300 -0.075 0.000 2.358 85 W HA -0.121 4.538 4.660 -0.000 0.000 0.303 85 W C 1.821 178.234 176.519 -0.176 0.000 1.208 85 W CA 1.344 58.347 57.345 -0.570 0.000 1.274 85 W CB -0.156 28.713 29.460 -0.985 0.000 1.138 85 W HN 0.015 nan 8.180 nan 0.000 0.515 86 K N -0.022 120.320 120.400 -0.098 0.000 2.063 86 K HA -0.213 4.107 4.320 -0.000 0.000 0.208 86 K C 1.945 178.515 176.600 -0.050 0.000 1.048 86 K CA 1.951 58.119 56.287 -0.199 0.000 0.928 86 K CB -0.392 32.031 32.500 -0.128 0.000 0.713 86 K HN 0.207 nan 8.250 nan 0.000 0.442 87 E N -0.269 119.978 120.200 0.079 0.000 2.058 87 E HA -0.239 4.110 4.350 -0.000 0.000 0.194 87 E C 1.734 178.446 176.600 0.186 0.000 0.997 87 E CA 1.333 57.805 56.400 0.121 0.000 0.801 87 E CB -0.166 29.639 29.700 0.176 0.000 0.746 87 E HN 0.396 nan 8.360 nan 0.000 0.450 88 W N 1.254 122.640 121.300 0.143 0.000 2.335 88 W HA -0.200 4.460 4.660 -0.000 0.000 0.311 88 W C 1.875 178.496 176.519 0.170 0.000 1.213 88 W CA 1.547 59.053 57.345 0.269 0.000 1.274 88 W CB -0.126 29.543 29.460 0.349 0.000 1.148 88 W HN -0.017 nan 8.180 nan 0.000 0.498 89 I N 0.098 120.843 120.570 0.292 0.000 2.252 89 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 89 I C 2.429 178.504 176.117 -0.070 0.000 1.102 89 I CA 1.910 63.274 61.300 0.107 0.000 1.385 89 I CB -0.782 37.143 38.000 -0.126 0.000 1.064 89 I HN 0.081 nan 8.210 nan 0.000 0.414 90 E N 1.472 121.627 120.200 -0.076 0.000 2.051 90 E HA -0.301 4.049 4.350 -0.000 0.000 0.192 90 E C 2.371 178.885 176.600 -0.142 0.000 0.991 90 E CA 1.408 57.750 56.400 -0.097 0.000 0.799 90 E CB -0.033 29.621 29.700 -0.077 0.000 0.748 90 E HN 0.301 nan 8.360 nan 0.000 0.449 91 R N -0.776 119.617 120.500 -0.178 0.000 2.075 91 R HA -0.127 4.212 4.340 -0.000 0.000 0.232 91 R C 2.109 178.102 176.300 -0.512 0.000 1.126 91 R CA 1.768 57.675 56.100 -0.322 0.000 0.963 91 R CB -0.104 29.987 30.300 -0.349 0.000 0.858 91 R HN 0.366 nan 8.270 nan 0.000 0.435 92 H N -1.276 117.473 119.070 -0.535 0.000 2.553 92 H HA 0.142 4.698 4.556 -0.000 0.000 0.276 92 H C 1.605 176.698 175.328 -0.392 0.000 0.979 92 H CA 1.053 56.715 56.048 -0.643 0.000 1.268 92 H CB 0.659 29.566 29.762 -1.424 0.000 1.450 92 H HN 0.237 nan 8.280 nan 0.000 0.527 93 I N -0.893 119.563 120.570 -0.190 0.000 4.139 93 I HA 0.123 4.293 4.170 -0.000 0.000 0.320 93 I C 1.387 177.464 176.117 -0.067 0.000 1.290 93 I CA 0.568 61.828 61.300 -0.066 0.000 1.253 93 I CB 1.000 39.010 38.000 0.017 0.000 1.122 93 I HN 0.262 nan 8.210 nan 0.000 0.421 94 G N 1.735 110.475 108.800 -0.100 0.000 2.136 94 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.242 94 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.242 94 G C 0.071 174.936 174.900 -0.057 0.000 0.989 94 G CA 0.046 45.096 45.100 -0.083 0.000 0.682 94 G HN 0.161 nan 8.290 nan 0.000 0.522 95 V N 0.855 120.737 119.914 -0.054 0.000 2.417 95 V HA 0.526 4.646 4.120 -0.000 0.000 0.291 95 V C 0.838 176.888 176.094 -0.074 0.000 1.024 95 V CA -0.931 61.343 62.300 -0.044 0.000 0.861 95 V CB 1.678 33.491 31.823 -0.017 0.000 0.985 95 V HN 0.420 nan 8.190 nan 0.000 0.436 96 R N 4.840 125.295 120.500 -0.074 0.000 2.298 96 R HA 0.377 4.716 4.340 -0.000 0.000 0.310 96 R C -0.820 175.380 176.300 -0.166 0.000 1.068 96 R CA -0.616 55.420 56.100 -0.107 0.000 0.957 96 R CB 0.557 30.809 30.300 -0.079 0.000 1.003 96 R HN 0.511 nan 8.270 nan 0.000 0.454 97 I N 8.573 128.993 120.570 -0.250 0.000 2.301 97 I HA 0.183 4.353 4.170 -0.000 0.000 0.292 97 I C -1.497 174.314 176.117 -0.510 0.000 1.046 97 I CA -2.687 58.340 61.300 -0.453 0.000 1.282 97 I CB 1.150 38.836 38.000 -0.524 0.000 1.409 97 I HN 0.589 nan 8.210 nan 0.000 0.484 98 P HA 0.073 nan 4.420 nan 0.000 0.257 98 P C -0.116 177.043 177.300 -0.236 0.000 1.241 98 P CA 0.402 63.280 63.100 -0.370 0.000 0.816 98 P CB 0.153 31.567 31.700 -0.478 0.000 1.150 99 F N 0.137 119.956 119.950 -0.218 0.000 2.483 99 F HA 0.808 5.335 4.527 -0.000 0.000 0.329 99 F C -2.741 172.857 175.800 -0.337 0.000 1.064 99 F CA -3.977 53.903 58.000 -0.200 0.000 0.986 99 F CB -0.438 38.465 39.000 -0.161 0.000 1.218 99 F HN -0.336 nan 8.300 nan 0.000 0.484 100 P HA 0.330 nan 4.420 nan 0.000 0.274 100 P C -0.767 176.470 177.300 -0.104 0.000 1.237 100 P CA -0.037 62.736 63.100 -0.546 0.000 0.793 100 P CB 1.619 33.002 31.700 -0.527 0.000 0.977 101 I N 1.815 122.324 120.570 -0.102 0.000 2.465 101 I HA 0.362 4.532 4.170 -0.000 0.000 0.291 101 I C 0.648 176.749 176.117 -0.025 0.000 1.014 101 I CA -1.194 60.042 61.300 -0.107 0.000 1.093 101 I CB 1.718 39.491 38.000 -0.378 0.000 1.267 101 I HN 0.151 nan 8.210 nan 0.000 0.431 102 I N 4.731 125.299 120.570 -0.005 0.000 2.588 102 I HA 0.224 4.394 4.170 -0.000 0.000 0.283 102 I C 0.716 176.984 176.117 0.253 0.000 1.119 102 I CA 0.118 61.460 61.300 0.070 0.000 1.419 102 I CB 0.889 38.900 38.000 0.019 0.000 1.394 102 I HN 0.645 nan 8.210 nan 0.000 0.562 103 A N 4.476 127.410 122.820 0.190 0.000 2.260 103 A HA 0.408 4.728 4.320 -0.000 0.000 0.314 103 A C -0.375 177.220 177.584 0.018 0.000 1.257 103 A CA -0.327 51.764 52.037 0.091 0.000 0.871 103 A CB 0.509 19.419 19.000 -0.149 0.000 1.166 103 A HN 0.730 nan 8.150 nan 0.000 0.522 104 D N 3.056 123.466 120.400 0.016 0.000 2.861 104 D HA 0.300 4.940 4.640 -0.000 0.000 0.357 104 D C -2.603 173.689 176.300 -0.014 0.000 1.250 104 D CA -1.523 52.479 54.000 0.003 0.000 0.802 104 D CB 0.791 41.602 40.800 0.017 0.000 1.141 104 D HN 0.277 nan 8.370 nan 0.000 0.489 105 P HA 0.110 nan 4.420 nan 0.000 0.271 105 P C 0.192 177.477 177.300 -0.025 0.000 1.218 105 P CA 0.240 63.322 63.100 -0.029 0.000 0.780 105 P CB 1.285 32.969 31.700 -0.027 0.000 0.901 106 Q N 1.406 121.187 119.800 -0.031 0.000 2.788 106 Q HA -0.174 4.166 4.340 -0.000 0.000 0.157 106 Q C 1.137 177.123 176.000 -0.024 0.000 0.731 106 Q CA 1.833 57.620 55.803 -0.027 0.000 1.180 106 Q CB -2.605 26.122 28.738 -0.018 0.000 1.009 106 Q HN 0.957 nan 8.270 nan 0.000 1.074 107 G N -0.419 108.369 108.800 -0.019 0.000 2.160 107 G HA2 -0.367 3.592 3.960 -0.000 0.000 0.251 107 G HA3 -0.367 3.592 3.960 -0.000 0.000 0.251 107 G C 0.745 175.645 174.900 -0.001 0.000 1.008 107 G CA 1.556 46.651 45.100 -0.008 0.000 0.724 107 G HN 0.402 nan 8.290 nan 0.000 0.514 108 T N 0.033 114.584 114.554 -0.005 0.000 2.674 108 T HA -0.115 4.234 4.350 -0.000 0.000 0.265 108 T C 2.599 177.295 174.700 -0.007 0.000 1.039 108 T CA 1.852 63.947 62.100 -0.008 0.000 1.150 108 T CB -0.215 68.647 68.868 -0.010 0.000 0.864 108 T HN 0.330 nan 8.240 nan 0.000 0.427 109 V N 1.927 121.841 119.914 -0.001 0.000 2.295 109 V HA -0.169 3.950 4.120 -0.000 0.000 0.246 109 V C 2.951 179.052 176.094 0.011 0.000 1.049 109 V CA 1.659 63.958 62.300 -0.001 0.000 1.024 109 V CB -1.370 30.463 31.823 0.018 0.000 0.648 109 V HN 0.541 nan 8.190 nan 0.000 0.447 110 A N -0.057 122.783 122.820 0.034 0.000 1.948 110 A HA -0.285 4.034 4.320 -0.000 0.000 0.220 110 A C 2.387 180.015 177.584 0.074 0.000 1.177 110 A CA 2.210 54.290 52.037 0.070 0.000 0.636 110 A CB -0.534 18.505 19.000 0.065 0.000 0.815 110 A HN 0.537 nan 8.150 nan 0.000 0.449 111 R N -1.724 118.797 120.500 0.036 0.000 2.153 111 R HA -0.002 4.337 4.340 -0.000 0.000 0.218 111 R C 2.381 178.690 176.300 0.015 0.000 1.072 111 R CA 1.202 57.319 56.100 0.028 0.000 0.990 111 R CB -0.149 30.155 30.300 0.007 0.000 0.889 111 R HN 0.480 nan 8.270 nan 0.000 0.452 112 R N 0.697 121.189 120.500 -0.013 0.000 2.148 112 R HA 0.028 4.367 4.340 -0.000 0.000 0.223 112 R C 1.409 177.670 176.300 -0.066 0.000 1.088 112 R CA 0.997 57.063 56.100 -0.057 0.000 0.985 112 R CB 0.111 30.352 30.300 -0.098 0.000 0.880 112 R HN 0.150 nan 8.270 nan 0.000 0.451 113 L N -0.939 120.274 121.223 -0.017 0.000 2.640 113 L HA 0.355 4.695 4.340 -0.000 0.000 0.230 113 L C 0.804 177.887 176.870 0.355 0.000 1.123 113 L CA 0.250 55.122 54.840 0.055 0.000 0.900 113 L CB 0.468 42.462 42.059 -0.109 0.000 1.146 113 L HN 0.447 nan 8.230 nan 0.000 0.484 114 G N 0.952 109.889 108.800 0.227 0.000 2.221 114 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.265 114 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.265 114 G C 0.627 175.748 174.900 0.368 0.000 1.041 114 G CA 0.273 45.505 45.100 0.219 0.000 0.807 114 G HN 0.371 nan 8.290 nan 0.000 0.502 115 L N -1.026 120.423 121.223 0.378 0.000 2.558 115 L HA 0.320 4.660 4.340 -0.000 0.000 0.225 115 L C 1.233 178.329 176.870 0.376 0.000 1.128 115 L CA 0.211 55.305 54.840 0.423 0.000 0.868 115 L CB 0.134 42.390 42.059 0.329 0.000 1.006 115 L HN 0.253 nan 8.230 nan 0.000 0.454 116 L N 0.182 121.590 121.223 0.310 0.000 2.259 116 L HA 0.288 4.627 4.340 -0.000 0.000 0.288 116 L C 0.192 177.212 176.870 0.249 0.000 1.051 116 L CA -0.152 54.824 54.840 0.227 0.000 0.824 116 L CB 0.286 42.408 42.059 0.104 0.000 1.206 116 L HN 0.126 nan 8.230 nan 0.000 0.429 117 H N 1.205 120.300 119.070 0.041 0.000 2.669 117 H HA 0.356 4.912 4.556 -0.000 0.000 0.318 117 H C 0.711 176.049 175.328 0.016 0.000 1.429 117 H CA -0.540 55.516 56.048 0.014 0.000 1.460 117 H CB 1.693 31.463 29.762 0.014 0.000 1.784 117 H HN 0.618 nan 8.280 nan 0.000 0.750 118 A N 0.123 123.014 122.820 0.118 0.000 2.119 118 A HA -0.085 4.234 4.320 -0.000 0.000 0.216 118 A C 1.856 179.483 177.584 0.071 0.000 1.152 118 A CA 0.873 52.946 52.037 0.060 0.000 0.708 118 A CB -0.369 18.648 19.000 0.028 0.000 0.805 118 A HN 0.733 nan 8.150 nan 0.000 0.460 119 E N -0.418 119.842 120.200 0.101 0.000 2.265 119 E HA -0.057 4.292 4.350 -0.000 0.000 0.196 119 E C 0.009 176.660 176.600 0.084 0.000 0.996 119 E CA 0.936 57.387 56.400 0.086 0.000 0.832 119 E CB 0.044 29.799 29.700 0.092 0.000 0.756 119 E HN 0.410 nan 8.360 nan 0.000 0.491 120 S N -2.268 113.488 115.700 0.095 0.000 2.584 120 S HA 0.415 4.885 4.470 -0.000 0.000 0.280 120 S C -0.185 174.455 174.600 0.067 0.000 1.162 120 S CA -0.152 58.102 58.200 0.090 0.000 0.951 120 S CB 1.487 64.768 63.200 0.135 0.000 1.108 120 S HN 0.063 nan 8.310 nan 0.000 0.464 121 A N 2.979 125.820 122.820 0.035 0.000 2.168 121 A HA 0.125 4.445 4.320 -0.000 0.000 0.215 121 A C 1.762 179.327 177.584 -0.031 0.000 1.152 121 A CA 1.808 53.850 52.037 0.007 0.000 0.716 121 A CB -0.694 18.304 19.000 -0.003 0.000 0.794 121 A HN 1.143 nan 8.150 nan 0.000 0.465 122 T N -4.374 110.140 114.554 -0.068 0.000 3.026 122 T HA 0.218 4.568 4.350 -0.000 0.000 0.245 122 T C 0.616 175.089 174.700 -0.379 0.000 1.004 122 T CA 0.070 62.019 62.100 -0.252 0.000 1.069 122 T CB -0.091 68.565 68.868 -0.354 0.000 1.005 122 T HN 0.434 nan 8.240 nan 0.000 0.472 123 H N 2.393 121.474 119.070 0.018 0.000 2.524 123 H HA 0.469 5.025 4.556 -0.000 0.000 0.353 123 H C -0.036 175.315 175.328 0.037 0.000 1.136 123 H CA -0.480 55.574 56.048 0.010 0.000 1.193 123 H CB 1.736 31.498 29.762 -0.001 0.000 1.558 123 H HN 0.356 nan 8.280 nan 0.000 0.515 124 T N -0.492 114.151 114.554 0.148 0.000 2.900 124 T HA 0.270 4.619 4.350 -0.000 0.000 0.307 124 T C 1.268 176.050 174.700 0.137 0.000 1.065 124 T CA -0.741 61.442 62.100 0.138 0.000 1.105 124 T CB 0.522 69.463 68.868 0.123 0.000 0.979 124 T HN 0.405 nan 8.240 nan 0.000 0.544 125 V N 0.876 120.858 119.914 0.112 0.000 3.799 125 V HA 0.411 4.531 4.120 -0.000 0.000 0.273 125 V C 0.581 176.765 176.094 0.150 0.000 0.973 125 V CA -1.065 61.285 62.300 0.084 0.000 0.979 125 V CB -0.213 31.562 31.823 -0.081 0.000 1.242 125 V HN 0.892 nan 8.190 nan 0.000 0.426 126 R N 0.918 121.522 120.500 0.173 0.000 3.070 126 R HA 0.500 4.840 4.340 -0.000 0.000 0.252 126 R C 0.293 176.701 176.300 0.181 0.000 1.370 126 R CA 0.173 56.409 56.100 0.226 0.000 1.482 126 R CB 0.495 30.941 30.300 0.243 0.000 1.220 126 R HN 0.993 nan 8.270 nan 0.000 0.622 127 G N 0.631 109.519 108.800 0.146 0.000 2.507 127 G HA2 0.450 4.409 3.960 -0.000 0.000 0.271 127 G HA3 0.450 4.409 3.960 -0.000 0.000 0.271 127 G C -0.596 174.289 174.900 -0.026 0.000 1.189 127 G CA -0.261 44.791 45.100 -0.080 0.000 0.859 127 G HN 0.207 nan 8.290 nan 0.000 0.542 128 V N 0.491 120.227 119.914 -0.298 0.000 2.733 128 V HA 0.524 4.644 4.120 -0.000 0.000 0.306 128 V C -1.331 174.552 176.094 -0.353 0.000 1.084 128 V CA -0.617 61.617 62.300 -0.109 0.000 0.905 128 V CB 1.726 33.517 31.823 -0.054 0.000 1.010 128 V HN 0.618 nan 8.190 nan 0.000 0.424 129 F N 4.322 124.262 119.950 -0.016 0.000 2.507 129 F HA 0.673 5.199 4.527 -0.001 0.000 0.328 129 F C -0.216 175.527 175.800 -0.096 0.000 1.136 129 F CA -0.486 57.504 58.000 -0.017 0.000 0.930 129 F CB 1.831 40.890 39.000 0.099 0.000 1.166 129 F HN 0.248 nan 8.300 nan 0.000 0.436 130 I N 4.312 124.911 120.570 0.049 0.000 2.336 130 I HA 0.522 4.692 4.170 -0.000 0.000 0.292 130 I C -0.817 175.209 176.117 -0.151 0.000 0.991 130 I CA -0.575 60.714 61.300 -0.018 0.000 1.227 130 I CB 1.422 39.473 38.000 0.085 0.000 1.366 130 I HN 0.203 nan 8.210 nan 0.000 0.466 131 V N 5.315 124.976 119.914 -0.420 0.000 2.577 131 V HA 0.342 4.462 4.120 -0.000 0.000 0.303 131 V C -0.498 175.139 176.094 -0.762 0.000 1.042 131 V CA -0.855 61.037 62.300 -0.680 0.000 0.872 131 V CB 1.789 32.802 31.823 -1.351 0.000 0.998 131 V HN 0.801 nan 8.190 nan 0.000 0.423 132 D N 4.255 124.072 120.400 -0.971 0.000 2.447 132 D HA 0.405 5.044 4.640 -0.000 0.000 0.265 132 D C 1.100 176.804 176.300 -0.993 0.000 1.250 132 D CA -0.082 52.831 54.000 -1.811 0.000 1.046 132 D CB 1.372 41.025 40.800 -1.911 0.000 1.095 132 D HN 0.516 nan 8.370 nan 0.000 0.555 133 A N -0.616 121.657 122.820 -0.912 0.000 2.239 133 A HA -0.032 4.288 4.320 -0.000 0.000 0.209 133 A C 1.784 179.290 177.584 -0.130 0.000 1.171 133 A CA 0.429 52.328 52.037 -0.231 0.000 0.768 133 A CB -0.546 18.482 19.000 0.045 0.000 0.790 133 A HN 0.511 nan 8.150 nan 0.000 0.478 134 R N -1.538 118.839 120.500 -0.206 0.000 2.334 134 R HA 0.259 4.599 4.340 -0.000 0.000 0.216 134 R C 1.172 177.430 176.300 -0.070 0.000 0.905 134 R CA 0.537 56.576 56.100 -0.101 0.000 1.064 134 R CB 0.213 30.456 30.300 -0.095 0.000 1.046 134 R HN 0.586 nan 8.270 nan 0.000 0.508 135 G N 0.806 109.541 108.800 -0.108 0.000 2.141 135 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.231 135 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.231 135 G C 0.003 174.883 174.900 -0.032 0.000 0.984 135 G CA -0.200 44.894 45.100 -0.010 0.000 0.660 135 G HN 0.110 nan 8.290 nan 0.000 0.525 136 V N 2.102 121.932 119.914 -0.141 0.000 2.439 136 V HA 0.468 4.588 4.120 -0.000 0.000 0.282 136 V C 1.187 177.209 176.094 -0.120 0.000 1.039 136 V CA -0.779 61.464 62.300 -0.095 0.000 0.913 136 V CB 1.603 33.359 31.823 -0.111 0.000 0.983 136 V HN 0.310 nan 8.190 nan 0.000 0.460 137 I N 6.145 126.713 120.570 -0.003 0.000 2.587 137 I HA 0.157 4.326 4.170 -0.000 0.000 0.284 137 I C 1.222 177.337 176.117 -0.003 0.000 1.134 137 I CA -0.015 61.310 61.300 0.042 0.000 1.410 137 I CB 0.472 38.579 38.000 0.178 0.000 1.392 137 I HN 0.642 nan 8.210 nan 0.000 0.545 138 R N 3.418 123.901 120.500 -0.028 0.000 2.279 138 R HA 0.284 4.623 4.340 -0.000 0.000 0.195 138 R C -0.046 176.274 176.300 0.033 0.000 0.905 138 R CA 0.375 56.471 56.100 -0.006 0.000 1.044 138 R CB 0.476 30.773 30.300 -0.006 0.000 1.056 138 R HN 0.571 nan 8.270 nan 0.000 0.535 139 T N 0.619 115.191 114.554 0.031 0.000 2.957 139 T HA 0.520 4.869 4.350 -0.000 0.000 0.336 139 T C -1.117 173.552 174.700 -0.052 0.000 1.462 139 T CA -0.549 61.557 62.100 0.010 0.000 1.073 139 T CB 2.371 71.255 68.868 0.027 0.000 1.319 139 T HN -0.118 nan 8.240 nan 0.000 0.485 140 M N 2.999 122.528 119.600 -0.119 0.000 2.324 140 M HA 0.563 5.043 4.480 -0.000 0.000 0.288 140 M C -1.640 174.477 176.300 -0.305 0.000 1.097 140 M CA -0.626 54.458 55.300 -0.361 0.000 0.928 140 M CB 2.177 34.560 32.600 -0.363 0.000 1.648 140 M HN 0.307 nan 8.290 nan 0.000 0.460 141 L N 2.612 123.575 121.223 -0.434 0.000 2.362 141 L HA 0.621 4.961 4.340 -0.000 0.000 0.271 141 L C -1.605 175.023 176.870 -0.403 0.000 1.002 141 L CA -0.817 53.904 54.840 -0.198 0.000 0.818 141 L CB 1.738 43.835 42.059 0.064 0.000 1.298 141 L HN 0.595 nan 8.230 nan 0.000 0.420 142 Y N 1.512 121.836 120.300 0.040 0.000 2.426 142 Y HA 0.454 5.004 4.550 -0.000 0.000 0.325 142 Y C -0.635 175.278 175.900 0.021 0.000 0.989 142 Y CA -0.545 57.567 58.100 0.020 0.000 1.284 142 Y CB 1.069 39.503 38.460 -0.043 0.000 1.104 142 Y HN 0.317 nan 8.280 nan 0.000 0.481 143 Y N 4.964 125.296 120.300 0.054 0.000 2.376 143 Y HA 0.468 5.018 4.550 -0.000 0.000 0.325 143 Y C -1.994 173.935 175.900 0.048 0.000 1.199 143 Y CA -2.333 55.797 58.100 0.050 0.000 1.206 143 Y CB 1.144 39.631 38.460 0.045 0.000 1.229 143 Y HN 0.347 nan 8.280 nan 0.000 0.480 144 P HA 0.109 nan 4.420 nan 0.000 0.284 144 P C 0.263 177.643 177.300 0.133 0.000 1.292 144 P CA -0.392 62.773 63.100 0.109 0.000 0.800 144 P CB 0.933 32.675 31.700 0.070 0.000 1.188 145 M N 0.196 119.858 119.600 0.104 0.000 2.144 145 M HA -0.163 4.317 4.480 -0.000 0.000 0.260 145 M C 1.575 177.935 176.300 0.099 0.000 1.067 145 M CA 1.952 57.312 55.300 0.100 0.000 1.095 145 M CB -1.770 30.875 32.600 0.074 0.000 1.365 145 M HN 0.489 nan 8.290 nan 0.000 0.406 146 E N -0.253 120.001 120.200 0.090 0.000 2.465 146 E HA 0.073 4.423 4.350 -0.000 0.000 0.191 146 E C 0.114 176.770 176.600 0.092 0.000 1.053 146 E CA 0.136 56.583 56.400 0.078 0.000 0.869 146 E CB 0.146 29.881 29.700 0.058 0.000 0.977 146 E HN 0.290 nan 8.360 nan 0.000 0.483 147 L N 1.282 122.582 121.223 0.128 0.000 2.482 147 L HA 0.565 4.904 4.340 -0.000 0.000 0.269 147 L C -0.323 176.661 176.870 0.191 0.000 0.967 147 L CA -0.229 54.705 54.840 0.155 0.000 0.851 147 L CB 1.459 43.621 42.059 0.171 0.000 1.242 147 L HN 0.042 nan 8.230 nan 0.000 0.404 148 G N 4.361 113.234 108.800 0.121 0.000 2.527 148 G HA2 0.385 4.345 3.960 -0.000 0.000 0.248 148 G HA3 0.385 4.345 3.960 -0.000 0.000 0.248 148 G C -0.035 174.824 174.900 -0.067 0.000 1.231 148 G CA -0.503 44.623 45.100 0.044 0.000 0.838 148 G HN 0.728 nan 8.290 nan 0.000 0.570 149 R N -0.707 119.604 120.500 -0.315 0.000 2.679 149 R HA 0.243 4.582 4.340 -0.000 0.000 0.269 149 R C -0.326 175.742 176.300 -0.386 0.000 1.076 149 R CA -0.643 55.052 56.100 -0.674 0.000 1.160 149 R CB 0.719 30.581 30.300 -0.730 0.000 1.054 149 R HN 0.320 nan 8.270 nan 0.000 0.507 150 L N 3.174 124.197 121.223 -0.334 0.000 2.270 150 L HA 0.122 4.462 4.340 -0.000 0.000 0.286 150 L C 0.496 177.197 176.870 -0.281 0.000 1.059 150 L CA 0.226 54.942 54.840 -0.205 0.000 0.839 150 L CB 1.383 43.401 42.059 -0.070 0.000 1.221 150 L HN 0.536 nan 8.230 nan 0.000 0.431 151 V N 3.409 123.097 119.914 -0.377 0.000 2.548 151 V HA -0.142 3.978 4.120 -0.000 0.000 0.249 151 V C 1.558 177.468 176.094 -0.307 0.000 1.055 151 V CA 1.508 63.514 62.300 -0.490 0.000 1.065 151 V CB -0.557 30.799 31.823 -0.779 0.000 0.681 151 V HN 0.749 nan 8.190 nan 0.000 0.462 152 D N -0.018 120.238 120.400 -0.241 0.000 2.264 152 D HA -0.171 4.469 4.640 -0.000 0.000 0.208 152 D C 2.131 178.333 176.300 -0.163 0.000 0.966 152 D CA 1.133 55.004 54.000 -0.216 0.000 0.864 152 D CB 0.104 40.851 40.800 -0.089 0.000 0.933 152 D HN 0.513 nan 8.370 nan 0.000 0.499 153 E N 1.083 121.217 120.200 -0.109 0.000 2.150 153 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 153 E C 2.087 178.653 176.600 -0.056 0.000 0.985 153 E CA 0.588 56.961 56.400 -0.046 0.000 0.814 153 E CB -0.265 29.434 29.700 -0.003 0.000 0.752 153 E HN 0.285 nan 8.360 nan 0.000 0.466 154 I N 0.087 120.607 120.570 -0.083 0.000 2.315 154 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 154 I C 2.252 178.335 176.117 -0.057 0.000 1.117 154 I CA 0.756 62.054 61.300 -0.004 0.000 1.404 154 I CB -0.239 37.810 38.000 0.082 0.000 1.071 154 I HN 0.158 nan 8.210 nan 0.000 0.419 155 L N 0.301 121.331 121.223 -0.321 0.000 2.056 155 L HA -0.195 4.145 4.340 -0.000 0.000 0.207 155 L C 2.828 179.419 176.870 -0.465 0.000 1.078 155 L CA 1.295 55.679 54.840 -0.759 0.000 0.749 155 L CB -0.506 40.652 42.059 -1.502 0.000 0.901 155 L HN 0.200 nan 8.230 nan 0.000 0.433 156 R N 0.504 120.892 120.500 -0.187 0.000 2.096 156 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 156 R C 2.265 178.625 176.300 0.099 0.000 1.127 156 R CA 1.415 57.609 56.100 0.156 0.000 0.968 156 R CB -0.241 30.185 30.300 0.211 0.000 0.861 156 R HN 0.316 nan 8.270 nan 0.000 0.440 157 I N -0.015 120.577 120.570 0.036 0.000 2.142 157 I HA -0.278 3.892 4.170 -0.000 0.000 0.240 157 I C 2.503 178.633 176.117 0.021 0.000 1.078 157 I CA 1.227 62.553 61.300 0.045 0.000 1.343 157 I CB -0.363 37.667 38.000 0.050 0.000 1.046 157 I HN 0.101 nan 8.210 nan 0.000 0.405 158 V N 1.007 120.913 119.914 -0.013 0.000 2.343 158 V HA -0.315 3.804 4.120 -0.000 0.000 0.247 158 V C 2.614 178.571 176.094 -0.229 0.000 1.051 158 V CA 2.344 64.580 62.300 -0.106 0.000 1.036 158 V CB -0.367 31.404 31.823 -0.088 0.000 0.654 158 V HN 0.384 nan 8.190 nan 0.000 0.451 159 K N 1.200 121.531 120.400 -0.114 0.000 2.009 159 K HA -0.079 4.241 4.320 -0.000 0.000 0.210 159 K C 2.098 178.657 176.600 -0.068 0.000 1.049 159 K CA 2.369 58.630 56.287 -0.044 0.000 0.929 159 K CB -1.114 31.512 32.500 0.209 0.000 0.714 159 K HN 0.558 nan 8.250 nan 0.000 0.440 160 A N 0.598 123.402 122.820 -0.027 0.000 1.902 160 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 160 A C 2.286 179.772 177.584 -0.164 0.000 1.181 160 A CA 1.710 53.651 52.037 -0.160 0.000 0.623 160 A CB -0.725 18.222 19.000 -0.089 0.000 0.818 160 A HN 0.338 nan 8.150 nan 0.000 0.443 161 L N -0.832 120.346 121.223 -0.075 0.000 2.046 161 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 161 L C 2.594 179.462 176.870 -0.003 0.000 1.077 161 L CA 1.740 56.593 54.840 0.022 0.000 0.747 161 L CB -0.445 41.739 42.059 0.209 0.000 0.896 161 L HN 0.343 nan 8.230 nan 0.000 0.432 162 K N -0.063 120.209 120.400 -0.213 0.000 2.057 162 K HA -0.133 4.186 4.320 -0.000 0.000 0.206 162 K C 2.154 178.687 176.600 -0.111 0.000 1.050 162 K CA 1.025 57.171 56.287 -0.235 0.000 0.935 162 K CB -0.134 32.082 32.500 -0.472 0.000 0.715 162 K HN 0.230 nan 8.250 nan 0.000 0.439 163 L N 0.364 121.502 121.223 -0.142 0.000 2.017 163 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 163 L C 2.384 179.180 176.870 -0.124 0.000 1.073 163 L CA 1.644 56.404 54.840 -0.133 0.000 0.745 163 L CB -0.814 41.113 42.059 -0.219 0.000 0.894 163 L HN 0.362 nan 8.230 nan 0.000 0.432 164 G N -0.684 108.027 108.800 -0.148 0.000 2.440 164 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.218 164 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.218 164 G C 1.096 175.976 174.900 -0.034 0.000 1.154 164 G CA 0.909 45.943 45.100 -0.111 0.000 0.767 164 G HN 0.346 nan 8.290 nan 0.000 0.552 165 D N 0.618 121.027 120.400 0.015 0.000 2.117 165 D HA -0.101 4.538 4.640 -0.000 0.000 0.198 165 D C 3.004 179.329 176.300 0.042 0.000 0.982 165 D CA 1.619 55.655 54.000 0.060 0.000 0.828 165 D CB -0.325 40.565 40.800 0.151 0.000 0.967 165 D HN 0.466 nan 8.370 nan 0.000 0.464 166 S N -0.457 115.257 115.700 0.024 0.000 2.436 166 S HA -0.035 4.435 4.470 -0.000 0.000 0.228 166 S C 1.522 176.131 174.600 0.014 0.000 1.014 166 S CA 0.327 58.541 58.200 0.023 0.000 0.950 166 S CB 0.035 63.244 63.200 0.015 0.000 0.784 166 S HN 0.041 nan 8.310 nan 0.000 0.504 167 L N 1.068 122.290 121.223 -0.002 0.000 2.640 167 L HA 0.424 4.763 4.340 -0.000 0.000 0.230 167 L C 0.295 177.169 176.870 0.007 0.000 1.123 167 L CA 0.197 55.039 54.840 0.004 0.000 0.900 167 L CB -1.158 40.895 42.059 -0.009 0.000 1.146 167 L HN 0.294 nan 8.230 nan 0.000 0.484 168 K N 0.732 121.135 120.400 0.004 0.000 3.419 168 K HA -0.210 4.110 4.320 -0.000 0.000 0.272 168 K C -0.227 176.366 176.600 -0.013 0.000 0.973 168 K CA 0.351 56.641 56.287 0.005 0.000 0.749 168 K CB -1.066 31.446 32.500 0.021 0.000 1.403 168 K HN 0.105 nan 8.250 nan 0.000 0.456 169 R N -0.345 120.132 120.500 -0.037 0.000 2.771 169 R HA 0.667 5.007 4.340 -0.000 0.000 0.274 169 R C -0.473 175.774 176.300 -0.088 0.000 0.987 169 R CA -0.541 55.523 56.100 -0.060 0.000 0.908 169 R CB 1.885 32.143 30.300 -0.070 0.000 1.213 169 R HN 0.301 nan 8.270 nan 0.000 0.468 170 A N 1.171 123.935 122.820 -0.092 0.000 2.282 170 A HA 0.686 5.005 4.320 -0.000 0.000 0.319 170 A C -0.594 176.895 177.584 -0.159 0.000 1.121 170 A CA -0.529 51.442 52.037 -0.109 0.000 0.836 170 A CB 1.067 20.012 19.000 -0.092 0.000 1.146 170 A HN 0.300 nan 8.150 nan 0.000 0.494 171 V N 3.352 123.161 119.914 -0.175 0.000 2.409 171 V HA 0.418 4.538 4.120 -0.000 0.000 0.291 171 V C -1.944 174.090 176.094 -0.101 0.000 1.020 171 V CA -1.121 61.031 62.300 -0.247 0.000 0.848 171 V CB 1.326 32.941 31.823 -0.347 0.000 0.990 171 V HN 0.945 nan 8.190 nan 0.000 0.430 172 P HA 0.335 nan 4.420 nan 0.000 0.274 172 P C -0.241 177.107 177.300 0.080 0.000 1.256 172 P CA -0.275 62.837 63.100 0.021 0.000 0.795 172 P CB 0.872 32.604 31.700 0.052 0.000 1.038 173 A N 1.263 124.112 122.820 0.048 0.000 2.561 173 A HA 0.008 4.327 4.320 -0.000 0.000 0.234 173 A C 0.825 178.461 177.584 0.087 0.000 1.055 173 A CA 0.645 52.715 52.037 0.056 0.000 0.756 173 A CB -0.910 18.109 19.000 0.032 0.000 0.986 173 A HN 0.755 nan 8.150 nan 0.000 0.505 174 D N -1.043 119.410 120.400 0.088 0.000 3.039 174 D HA -0.198 4.441 4.640 -0.000 0.000 0.222 174 D C -0.159 176.197 176.300 0.093 0.000 1.179 174 D CA 1.605 55.647 54.000 0.071 0.000 0.880 174 D CB -1.843 38.971 40.800 0.024 0.000 1.115 174 D HN 0.783 nan 8.370 nan 0.000 0.416 175 W N 2.757 124.043 121.300 -0.024 0.000 2.231 175 W HA 0.143 4.802 4.660 -0.000 0.000 0.341 175 W C -1.416 175.089 176.519 -0.022 0.000 1.298 175 W CA -0.835 56.494 57.345 -0.026 0.000 1.266 175 W CB 0.518 29.965 29.460 -0.022 0.000 1.172 175 W HN -0.128 nan 8.180 nan 0.000 0.568 176 P HA -0.002 nan 4.420 nan 0.000 0.255 176 P C -0.434 176.496 177.300 -0.616 0.000 1.357 176 P CA 0.726 62.946 63.100 -1.468 0.000 0.839 176 P CB 0.258 31.086 31.700 -1.455 0.000 1.356 177 N N 0.518 119.025 118.700 -0.322 0.000 2.480 177 N HA 0.047 4.787 4.740 -0.000 0.000 0.281 177 N C -0.005 175.445 175.510 -0.100 0.000 1.381 177 N CA -0.170 52.769 53.050 -0.185 0.000 0.903 177 N CB -0.179 38.221 38.487 -0.146 0.000 1.274 177 N HN 0.217 nan 8.380 nan 0.000 0.505 178 N N 1.150 119.806 118.700 -0.073 0.000 2.513 178 N HA -0.001 4.739 4.740 -0.000 0.000 0.268 178 N C 0.473 175.946 175.510 -0.062 0.000 1.180 178 N CA 0.316 53.347 53.050 -0.031 0.000 0.948 178 N CB 1.127 39.624 38.487 0.017 0.000 1.083 178 N HN 0.177 nan 8.380 nan 0.000 0.455 179 E N 2.878 123.050 120.200 -0.047 0.000 2.418 179 E HA -0.052 4.297 4.350 -0.000 0.000 0.197 179 E C 1.150 177.705 176.600 -0.075 0.000 1.026 179 E CA 0.723 57.091 56.400 -0.053 0.000 0.862 179 E CB 0.347 30.027 29.700 -0.033 0.000 0.799 179 E HN 0.676 nan 8.360 nan 0.000 0.518 180 I N 0.295 120.805 120.570 -0.100 0.000 2.729 180 I HA -0.009 4.160 4.170 -0.000 0.000 0.256 180 I C 2.157 178.091 176.117 -0.305 0.000 1.115 180 I CA 0.695 61.895 61.300 -0.166 0.000 1.446 180 I CB 0.120 38.036 38.000 -0.141 0.000 1.176 180 I HN 0.085 nan 8.210 nan 0.000 0.446 181 I N -2.171 118.163 120.570 -0.394 0.000 4.147 181 I HA 0.551 4.721 4.170 -0.000 0.000 0.329 181 I C 1.250 177.148 176.117 -0.366 0.000 1.424 181 I CA 0.123 60.970 61.300 -0.754 0.000 1.127 181 I CB 0.352 37.500 38.000 -1.420 0.000 1.128 181 I HN 0.264 nan 8.210 nan 0.000 0.417 182 G N 3.934 112.627 108.800 -0.179 0.000 2.677 182 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.321 182 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.321 182 G C 0.725 175.577 174.900 -0.081 0.000 1.181 182 G CA 0.945 45.982 45.100 -0.106 0.000 0.965 182 G HN 0.787 nan 8.290 nan 0.000 0.548 183 E N 1.667 121.851 120.200 -0.026 0.000 2.476 183 E HA 0.438 4.788 4.350 -0.000 0.000 0.196 183 E C 1.210 178.076 176.600 0.442 0.000 1.029 183 E CA 0.339 56.753 56.400 0.023 0.000 0.896 183 E CB 0.052 29.695 29.700 -0.096 0.000 1.012 183 E HN 0.926 nan 8.360 nan 0.000 0.475 184 G N 1.560 110.560 108.800 0.334 0.000 2.491 184 G HA2 0.305 4.265 3.960 -0.000 0.000 0.238 184 G HA3 0.305 4.265 3.960 -0.000 0.000 0.238 184 G C -0.401 174.720 174.900 0.369 0.000 1.277 184 G CA -0.257 45.117 45.100 0.456 0.000 0.851 184 G HN 0.152 nan 8.290 nan 0.000 0.573 185 L N 0.863 122.288 121.223 0.338 0.000 2.333 185 L HA 0.537 4.877 4.340 -0.000 0.000 0.269 185 L C -0.097 176.874 176.870 0.167 0.000 1.010 185 L CA -0.908 54.005 54.840 0.121 0.000 0.818 185 L CB 2.186 44.249 42.059 0.006 0.000 1.306 185 L HN 0.332 nan 8.230 nan 0.000 0.430 186 I N 1.457 122.055 120.570 0.047 0.000 2.412 186 I HA 0.267 4.437 4.170 -0.000 0.000 0.296 186 I C -0.320 175.778 176.117 -0.031 0.000 0.987 186 I CA -0.837 60.494 61.300 0.052 0.000 1.180 186 I CB 2.193 40.160 38.000 -0.055 0.000 1.340 186 I HN 0.174 nan 8.210 nan 0.000 0.455 187 V N 8.015 127.880 119.914 -0.082 0.000 2.470 187 V HA 0.140 4.260 4.120 -0.000 0.000 0.276 187 V C -2.061 173.980 176.094 -0.089 0.000 1.040 187 V CA -1.463 60.731 62.300 -0.177 0.000 1.008 187 V CB 0.240 31.790 31.823 -0.455 0.000 0.990 187 V HN 0.590 nan 8.190 nan 0.000 0.477 188 P HA 0.099 nan 4.420 nan 0.000 0.262 188 P C -2.289 175.026 177.300 0.026 0.000 1.182 188 P CA -0.590 62.500 63.100 -0.017 0.000 0.761 188 P CB -0.180 31.516 31.700 -0.006 0.000 0.795 189 P HA 0.185 nan 4.420 nan 0.000 0.272 189 P C -2.549 174.871 177.300 0.200 0.000 1.223 189 P CA -1.430 61.760 63.100 0.150 0.000 0.784 189 P CB -0.602 31.196 31.700 0.164 0.000 0.923 190 P HA 0.074 nan 4.420 nan 0.000 0.269 190 P C 0.711 178.179 177.300 0.280 0.000 1.209 190 P CA 0.293 63.559 63.100 0.277 0.000 0.776 190 P CB 0.048 31.956 31.700 0.347 0.000 0.876 191 T N -3.195 111.453 114.554 0.156 0.000 3.084 191 T HA 0.230 4.580 4.350 -0.000 0.000 0.270 191 T C 0.314 175.048 174.700 0.056 0.000 1.008 191 T CA -0.102 62.068 62.100 0.116 0.000 0.900 191 T CB -0.497 68.419 68.868 0.080 0.000 1.084 191 T HN 0.530 nan 8.240 nan 0.000 0.538 192 T N -1.878 112.689 114.554 0.023 0.000 2.903 192 T HA 0.489 4.839 4.350 -0.000 0.000 0.299 192 T C 0.574 175.211 174.700 -0.104 0.000 1.093 192 T CA -0.747 61.335 62.100 -0.030 0.000 1.002 192 T CB 2.443 71.303 68.868 -0.014 0.000 1.127 192 T HN -0.070 nan 8.240 nan 0.000 0.488 193 E N 0.943 121.060 120.200 -0.138 0.000 2.049 193 E HA -0.208 4.142 4.350 -0.000 0.000 0.198 193 E C 1.175 177.685 176.600 -0.151 0.000 1.007 193 E CA 1.960 58.240 56.400 -0.200 0.000 0.809 193 E CB -0.101 29.514 29.700 -0.142 0.000 0.749 193 E HN 0.700 nan 8.360 nan 0.000 0.450 194 D N 0.209 120.558 120.400 -0.084 0.000 2.117 194 D HA -0.180 4.460 4.640 -0.000 0.000 0.197 194 D C 1.922 178.203 176.300 -0.032 0.000 0.987 194 D CA 0.990 54.958 54.000 -0.052 0.000 0.829 194 D CB -0.318 40.465 40.800 -0.029 0.000 0.961 194 D HN 0.211 nan 8.370 nan 0.000 0.460 195 Q N 0.203 119.992 119.800 -0.019 0.000 2.084 195 Q HA -0.163 4.176 4.340 -0.000 0.000 0.202 195 Q C 2.019 178.040 176.000 0.036 0.000 0.978 195 Q CA 1.704 57.520 55.803 0.022 0.000 0.844 195 Q CB -0.099 28.666 28.738 0.045 0.000 0.898 195 Q HN 0.221 nan 8.270 nan 0.000 0.426 196 A N 1.685 124.487 122.820 -0.030 0.000 1.933 196 A HA -0.239 4.080 4.320 -0.000 0.000 0.218 196 A C 2.078 179.648 177.584 -0.024 0.000 1.175 196 A CA 1.746 53.757 52.037 -0.042 0.000 0.628 196 A CB -0.630 18.072 19.000 -0.498 0.000 0.814 196 A HN 0.612 nan 8.150 nan 0.000 0.444 197 R N -0.747 119.710 120.500 -0.072 0.000 2.093 197 R HA 0.241 4.581 4.340 -0.000 0.000 0.224 197 R C 2.149 178.459 176.300 0.018 0.000 1.101 197 R CA 1.245 57.327 56.100 -0.031 0.000 0.979 197 R CB -0.658 29.608 30.300 -0.057 0.000 0.877 197 R HN 0.241 nan 8.270 nan 0.000 0.441 198 A N 1.685 124.518 122.820 0.021 0.000 1.978 198 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 198 A C 2.288 179.912 177.584 0.067 0.000 1.170 198 A CA 1.545 53.604 52.037 0.036 0.000 0.636 198 A CB -0.574 18.446 19.000 0.033 0.000 0.810 198 A HN 0.453 nan 8.150 nan 0.000 0.448 199 R N -1.417 119.148 120.500 0.108 0.000 2.090 199 R HA -0.045 4.295 4.340 -0.000 0.000 0.228 199 R C 1.966 178.358 176.300 0.154 0.000 1.110 199 R CA 1.515 57.716 56.100 0.169 0.000 0.973 199 R CB -0.207 30.234 30.300 0.235 0.000 0.869 199 R HN 0.384 nan 8.270 nan 0.000 0.440 200 M N 0.384 120.065 119.600 0.136 0.000 2.254 200 M HA -0.078 4.401 4.480 -0.000 0.000 0.265 200 M C 1.656 177.994 176.300 0.064 0.000 1.066 200 M CA 1.543 56.913 55.300 0.116 0.000 1.123 200 M CB -0.514 32.160 32.600 0.124 0.000 1.388 200 M HN 0.204 nan 8.290 nan 0.000 0.425 201 E N 0.183 120.411 120.200 0.047 0.000 2.107 201 E HA -0.116 4.233 4.350 -0.000 0.000 0.191 201 E C 2.017 178.620 176.600 0.006 0.000 0.982 201 E CA 1.485 57.898 56.400 0.022 0.000 0.809 201 E CB -0.020 29.689 29.700 0.015 0.000 0.756 201 E HN 0.545 nan 8.360 nan 0.000 0.459 202 S N 0.011 115.714 115.700 0.005 0.000 2.400 202 S HA -0.130 4.340 4.470 -0.000 0.000 0.232 202 S C 1.893 176.456 174.600 -0.062 0.000 1.025 202 S CA 0.965 59.146 58.200 -0.031 0.000 0.993 202 S CB -0.643 62.533 63.200 -0.041 0.000 0.808 202 S HN 0.417 nan 8.310 nan 0.000 0.478 203 G N 1.008 109.782 108.800 -0.044 0.000 2.187 203 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.261 203 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.261 203 G C 0.536 175.358 174.900 -0.131 0.000 1.000 203 G CA 0.688 45.751 45.100 -0.062 0.000 0.718 203 G HN 0.657 nan 8.290 nan 0.000 0.519 204 Q N -1.438 118.226 119.800 -0.227 0.000 2.378 204 Q HA 0.198 4.537 4.340 -0.000 0.000 0.205 204 Q C 0.174 175.790 176.000 -0.641 0.000 0.954 204 Q CA 0.559 56.070 55.803 -0.486 0.000 0.901 204 Q CB 0.126 28.429 28.738 -0.724 0.000 0.981 204 Q HN 0.703 nan 8.270 nan 0.000 0.483 205 Y N -0.950 119.299 120.300 -0.085 0.000 2.576 205 Y HA 0.421 4.971 4.550 -0.000 0.000 0.346 205 Y C -0.409 175.354 175.900 -0.228 0.000 1.018 205 Y CA -1.393 56.617 58.100 -0.150 0.000 1.050 205 Y CB 1.181 39.591 38.460 -0.084 0.000 1.280 205 Y HN -0.220 nan 8.280 nan 0.000 0.474 206 R N 0.753 121.094 120.500 -0.265 0.000 2.570 206 R HA 0.296 4.636 4.340 -0.000 0.000 0.277 206 R C -1.073 175.091 176.300 -0.227 0.000 1.039 206 R CA 0.275 56.103 56.100 -0.453 0.000 1.065 206 R CB 0.264 29.852 30.300 -1.185 0.000 0.964 206 R HN 0.634 nan 8.270 nan 0.000 0.428 207 C N 5.197 124.448 119.300 -0.082 0.000 2.505 207 C HA 0.370 4.830 4.460 -0.000 0.000 0.342 207 C C 0.530 175.475 174.990 -0.074 0.000 1.121 207 C CA -0.696 58.313 59.018 -0.014 0.000 1.306 207 C CB 0.113 27.859 27.740 0.010 0.000 1.897 207 C HN 0.921 nan 8.230 nan 0.000 0.446 208 L N 3.125 124.234 121.223 -0.190 0.000 2.354 208 L HA 0.459 4.799 4.340 -0.000 0.000 0.212 208 L C 0.810 177.469 176.870 -0.352 0.000 1.091 208 L CA 1.219 55.862 54.840 -0.328 0.000 0.828 208 L CB -0.203 41.478 42.059 -0.630 0.000 0.973 208 L HN 0.760 nan 8.230 nan 0.000 0.461 209 D N -2.814 117.315 120.400 -0.451 0.000 2.713 209 D HA 0.039 4.678 4.640 -0.000 0.000 0.306 209 D C 0.036 176.103 176.300 -0.388 0.000 1.299 209 D CA -0.551 53.171 54.000 -0.464 0.000 0.823 209 D CB 0.353 40.674 40.800 -0.798 0.000 1.353 209 D HN 0.010 nan 8.370 nan 0.000 0.447 210 W N 1.036 122.283 121.300 -0.087 0.000 2.421 210 W HA -0.033 4.627 4.660 -0.001 0.000 0.270 210 W C 1.087 177.672 176.519 0.110 0.000 1.233 210 W CA 0.534 57.908 57.345 0.050 0.000 1.226 210 W CB -0.845 28.693 29.460 0.130 0.000 1.121 210 W HN 0.517 nan 8.180 nan 0.000 0.579 211 W N -1.604 119.370 121.300 -0.543 0.000 3.278 211 W HA 0.361 5.020 4.660 -0.000 0.000 0.308 211 W C -0.421 176.009 176.519 -0.148 0.000 1.253 211 W CA -0.861 56.194 57.345 -0.484 0.000 1.759 211 W CB -1.446 27.388 29.460 -1.044 0.000 1.093 211 W HN -0.161 nan 8.180 nan 0.000 0.648 212 F N 2.383 121.951 119.950 -0.637 0.000 2.686 212 F HA 0.457 4.984 4.527 -0.000 0.000 0.365 212 F C -0.757 174.928 175.800 -0.190 0.000 1.196 212 F CA -0.395 57.335 58.000 -0.449 0.000 1.198 212 F CB 0.271 38.752 39.000 -0.865 0.000 1.454 212 F HN -0.328 nan 8.300 nan 0.000 0.539 213 C N 4.443 123.892 119.300 0.248 0.000 2.454 213 C HA 0.648 5.108 4.460 -0.000 0.000 0.336 213 C C -0.775 174.399 174.990 0.308 0.000 1.189 213 C CA -0.459 58.679 59.018 0.199 0.000 1.877 213 C CB 1.331 29.073 27.740 0.003 0.000 2.348 213 C HN 0.903 nan 8.230 nan 0.000 0.508 214 W N 1.823 123.144 121.300 0.034 0.000 3.005 214 W HA 0.655 5.315 4.660 -0.001 0.000 0.343 214 W C -1.853 174.729 176.519 0.105 0.000 1.243 214 W CA -0.767 56.606 57.345 0.048 0.000 1.186 214 W CB 0.757 30.303 29.460 0.143 0.000 1.453 214 W HN 0.729 nan 8.180 nan 0.000 0.575 215 D N -0.619 119.934 120.400 0.254 0.000 2.768 215 D HA 0.417 5.057 4.640 -0.000 0.000 0.327 215 D C -0.891 175.560 176.300 0.251 0.000 1.302 215 D CA -0.353 53.679 54.000 0.054 0.000 0.897 215 D CB 1.212 42.092 40.800 0.134 0.000 1.420 215 D HN 0.346 nan 8.370 nan 0.000 0.494 216 T N -2.326 112.322 114.554 0.156 0.000 3.466 216 T HA 0.462 4.811 4.350 -0.000 0.000 0.297 216 T C -1.989 172.799 174.700 0.147 0.000 1.640 216 T CA -0.912 61.316 62.100 0.214 0.000 1.631 216 T CB 0.767 69.758 68.868 0.206 0.000 0.928 216 T HN 0.299 nan 8.240 nan 0.000 0.688 217 P HA 0.329 nan 4.420 nan 0.000 0.251 217 P C 0.532 177.890 177.300 0.096 0.000 1.223 217 P CA -0.146 63.013 63.100 0.098 0.000 0.796 217 P CB 0.028 31.779 31.700 0.085 0.000 1.068 218 A N 1.285 124.187 122.820 0.137 0.000 2.450 218 A HA 0.392 4.712 4.320 -0.000 0.000 0.255 218 A C 0.866 178.521 177.584 0.119 0.000 1.096 218 A CA -0.142 51.984 52.037 0.150 0.000 0.778 218 A CB -0.180 18.997 19.000 0.295 0.000 1.031 218 A HN 0.325 nan 8.150 nan 0.000 0.494 219 S N 2.380 118.130 115.700 0.084 0.000 2.566 219 S HA 0.059 4.529 4.470 -0.000 0.000 0.280 219 S C 1.224 175.855 174.600 0.051 0.000 1.343 219 S CA 0.328 58.561 58.200 0.055 0.000 1.036 219 S CB 0.501 63.722 63.200 0.035 0.000 0.866 219 S HN 0.838 nan 8.310 nan 0.000 0.526 220 R N 1.017 121.532 120.500 0.025 0.000 2.117 220 R HA -0.164 4.176 4.340 -0.000 0.000 0.243 220 R C 1.128 177.416 176.300 -0.019 0.000 1.143 220 R CA 2.182 58.281 56.100 -0.001 0.000 0.968 220 R CB -0.535 29.759 30.300 -0.011 0.000 0.863 220 R HN 0.802 nan 8.270 nan 0.000 0.444 221 D N 0.510 120.903 120.400 -0.012 0.000 2.117 221 D HA -0.163 4.477 4.640 -0.000 0.000 0.197 221 D C 1.397 177.680 176.300 -0.028 0.000 0.987 221 D CA 1.219 55.203 54.000 -0.028 0.000 0.829 221 D CB -0.343 40.446 40.800 -0.019 0.000 0.961 221 D HN 0.313 nan 8.370 nan 0.000 0.460 222 D N 0.444 120.855 120.400 0.018 0.000 2.097 222 D HA -0.097 4.543 4.640 -0.000 0.000 0.195 222 D C 2.362 178.708 176.300 0.076 0.000 0.989 222 D CA 0.491 54.533 54.000 0.070 0.000 0.827 222 D CB -0.193 40.694 40.800 0.145 0.000 0.966 222 D HN 0.077 nan 8.370 nan 0.000 0.456 223 V N 1.366 121.303 119.914 0.039 0.000 2.307 223 V HA -0.197 3.923 4.120 -0.000 0.000 0.245 223 V C 2.280 178.224 176.094 -0.250 0.000 1.045 223 V CA 1.595 63.813 62.300 -0.137 0.000 1.024 223 V CB -0.417 31.338 31.823 -0.113 0.000 0.651 223 V HN 0.180 nan 8.190 nan 0.000 0.449 224 E N -0.388 119.709 120.200 -0.173 0.000 2.208 224 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 224 E C 2.189 178.634 176.600 -0.259 0.000 0.988 224 E CA 0.960 57.242 56.400 -0.196 0.000 0.828 224 E CB -0.011 29.609 29.700 -0.134 0.000 0.763 224 E HN 0.691 nan 8.360 nan 0.000 0.478 225 E N 0.701 120.737 120.200 -0.273 0.000 2.046 225 E HA -0.115 4.235 4.350 -0.000 0.000 0.190 225 E C 2.088 178.194 176.600 -0.822 0.000 0.982 225 E CA 0.841 56.986 56.400 -0.424 0.000 0.800 225 E CB -0.048 29.478 29.700 -0.289 0.000 0.756 225 E HN 0.178 nan 8.360 nan 0.000 0.449 226 A N 1.434 123.910 122.820 -0.572 0.000 1.902 226 A HA -0.207 4.112 4.320 -0.000 0.000 0.217 226 A C 2.095 179.400 177.584 -0.465 0.000 1.181 226 A CA 1.535 53.252 52.037 -0.534 0.000 0.623 226 A CB -0.433 18.517 19.000 -0.084 0.000 0.818 226 A HN 0.064 nan 8.150 nan 0.000 0.443 227 R N -0.508 119.745 120.500 -0.413 0.000 2.115 227 R HA -0.104 4.235 4.340 -0.000 0.000 0.230 227 R C 2.396 178.552 176.300 -0.241 0.000 1.111 227 R CA 1.375 57.296 56.100 -0.299 0.000 0.976 227 R CB -0.251 29.882 30.300 -0.278 0.000 0.870 227 R HN 0.578 nan 8.270 nan 0.000 0.445 228 R N -0.329 119.988 120.500 -0.305 0.000 2.096 228 R HA -0.181 4.159 4.340 -0.000 0.000 0.235 228 R C 1.690 177.920 176.300 -0.118 0.000 1.127 228 R CA 1.816 57.786 56.100 -0.217 0.000 0.968 228 R CB -0.398 29.759 30.300 -0.237 0.000 0.861 228 R HN 0.393 nan 8.270 nan 0.000 0.440 229 Y N 0.504 120.743 120.300 -0.101 0.000 2.165 229 Y HA -0.240 4.310 4.550 -0.000 0.000 0.286 229 Y C 2.313 178.158 175.900 -0.091 0.000 1.155 229 Y CA 0.726 58.762 58.100 -0.106 0.000 1.164 229 Y CB -0.171 38.218 38.460 -0.118 0.000 0.978 229 Y HN 0.056 nan 8.280 nan 0.000 0.513 230 L N -0.264 120.987 121.223 0.046 0.000 2.072 230 L HA -0.178 4.162 4.340 -0.000 0.000 0.205 230 L C 2.674 179.532 176.870 -0.019 0.000 1.079 230 L CA 1.129 55.972 54.840 0.004 0.000 0.752 230 L CB -0.480 41.561 42.059 -0.031 0.000 0.906 230 L HN 0.143 nan 8.230 nan 0.000 0.436 231 R N 0.504 120.978 120.500 -0.042 0.000 2.096 231 R HA -0.246 4.094 4.340 -0.000 0.000 0.240 231 R C 2.489 178.774 176.300 -0.025 0.000 1.139 231 R CA 1.911 57.986 56.100 -0.042 0.000 0.952 231 R CB -0.225 30.039 30.300 -0.061 0.000 0.854 231 R HN 0.170 nan 8.270 nan 0.000 0.436 232 R N -0.211 120.281 120.500 -0.013 0.000 2.081 232 R HA -0.129 4.210 4.340 -0.000 0.000 0.235 232 R C 2.093 178.386 176.300 -0.011 0.000 1.131 232 R CA 1.650 57.746 56.100 -0.006 0.000 0.960 232 R CB -0.378 29.928 30.300 0.009 0.000 0.856 232 R HN 0.340 nan 8.270 nan 0.000 0.436 233 A N 0.534 123.348 122.820 -0.010 0.000 1.940 233 A HA -0.105 4.214 4.320 -0.000 0.000 0.219 233 A C 2.296 179.871 177.584 -0.015 0.000 1.176 233 A CA 1.734 53.759 52.037 -0.020 0.000 0.631 233 A CB -0.694 18.294 19.000 -0.019 0.000 0.814 233 A HN 0.559 nan 8.150 nan 0.000 0.446 234 A N -0.791 122.021 122.820 -0.014 0.000 2.067 234 A HA 0.078 4.398 4.320 -0.000 0.000 0.217 234 A C 1.125 178.702 177.584 -0.011 0.000 1.156 234 A CA 0.678 52.707 52.037 -0.013 0.000 0.683 234 A CB -0.205 18.785 19.000 -0.018 0.000 0.808 234 A HN 0.603 nan 8.150 nan 0.000 0.455 235 E N 0.806 120.999 120.200 -0.011 0.000 2.289 235 E HA 0.222 4.572 4.350 -0.000 0.000 0.278 235 E C -0.214 176.385 176.600 -0.002 0.000 1.032 235 E CA -0.529 55.866 56.400 -0.008 0.000 0.854 235 E CB 0.468 30.162 29.700 -0.010 0.000 1.046 235 E HN 0.288 nan 8.360 nan 0.000 0.409 236 K N 5.450 125.851 120.400 0.002 0.000 2.416 236 K HA 0.136 4.456 4.320 -0.000 0.000 0.283 236 K C -2.166 174.441 176.600 0.011 0.000 1.037 236 K CA -1.389 54.903 56.287 0.009 0.000 0.995 236 K CB 0.376 32.883 32.500 0.011 0.000 0.938 236 K HN 0.292 nan 8.250 nan 0.000 0.475 237 P HA -0.080 nan 4.420 nan 0.000 0.264 237 P C -0.186 177.123 177.300 0.017 0.000 1.183 237 P CA 0.087 63.198 63.100 0.018 0.000 0.763 237 P CB 0.951 32.670 31.700 0.032 0.000 0.807 238 A N 3.845 126.670 122.820 0.008 0.000 1.908 238 A HA -0.142 4.177 4.320 -0.000 0.000 0.218 238 A C 0.976 178.561 177.584 0.003 0.000 1.181 238 A CA 1.491 53.530 52.037 0.004 0.000 0.627 238 A CB -0.338 18.661 19.000 -0.002 0.000 0.818 238 A HN 0.558 nan 8.150 nan 0.000 0.445 239 K N -0.446 119.955 120.400 0.000 0.000 2.501 239 K HA 0.546 4.865 4.320 -0.000 0.000 0.252 239 K C -1.572 175.026 176.600 -0.004 0.000 0.934 239 K CA -0.587 55.692 56.287 -0.014 0.000 0.797 239 K CB 1.294 33.773 32.500 -0.035 0.000 1.270 239 K HN 0.260 nan 8.250 nan 0.000 0.431 240 L N 5.675 126.896 121.223 -0.002 0.000 2.367 240 L HA 0.172 4.512 4.340 -0.000 0.000 0.275 240 L C 1.549 178.399 176.870 -0.032 0.000 1.129 240 L CA -0.275 54.597 54.840 0.054 0.000 0.839 240 L CB 0.649 42.857 42.059 0.248 0.000 1.133 240 L HN 0.708 nan 8.230 nan 0.000 0.453 241 L N 2.914 124.161 121.223 0.039 0.000 2.265 241 L HA -0.263 4.077 4.340 -0.000 0.000 0.215 241 L C 2.226 179.110 176.870 0.024 0.000 1.117 241 L CA 1.324 56.175 54.840 0.017 0.000 0.782 241 L CB -0.530 41.559 42.059 0.050 0.000 0.914 241 L HN 0.734 nan 8.230 nan 0.000 0.441 242 Y N -0.078 120.244 120.300 0.037 0.000 2.274 242 Y HA -0.212 4.338 4.550 -0.000 0.000 0.290 242 Y C 2.097 178.015 175.900 0.031 0.000 1.145 242 Y CA 1.145 59.272 58.100 0.045 0.000 1.203 242 Y CB -0.736 37.758 38.460 0.056 0.000 0.984 242 Y HN 0.182 nan 8.280 nan 0.000 0.533 243 E N 1.087 120.698 120.200 -0.982 0.000 2.058 243 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 243 E C 0.597 177.005 176.600 -0.319 0.000 0.997 243 E CA 1.557 57.463 56.400 -0.824 0.000 0.801 243 E CB -0.139 29.180 29.700 -0.635 0.000 0.746 243 E HN 0.782 nan 8.360 nan 0.000 0.450 244 E N 0.000 120.075 120.200 -0.209 0.000 2.725 244 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 244 E CA 0.000 56.330 56.400 -0.117 0.000 0.976 244 E CB 0.000 29.643 29.700 -0.094 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440