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_E 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 0.000 177.232 177.300 -0.113 0.000 1.155 2 P CA 0.000 63.048 63.100 -0.087 0.000 0.800 2 P CB 0.000 31.655 31.700 -0.075 0.000 0.726 3 G N 0.276 108.991 108.800 -0.142 0.000 2.733 3 G HA2 0.544 4.504 3.960 -0.001 0.000 0.297 3 G HA3 0.544 4.504 3.960 -0.001 0.000 0.297 3 G C -0.973 173.856 174.900 -0.118 0.000 1.422 3 G CA -0.415 44.594 45.100 -0.151 0.000 0.942 3 G HN 0.108 nan 8.290 nan 0.000 0.510 4 S N -0.170 115.486 115.700 -0.074 0.000 2.525 4 S HA 0.817 5.287 4.470 -0.001 0.000 0.290 4 S C -0.058 174.537 174.600 -0.008 0.000 1.152 4 S CA -0.629 57.546 58.200 -0.042 0.000 1.072 4 S CB 1.155 64.339 63.200 -0.028 0.000 1.027 4 S HN 1.182 nan 8.310 nan 0.000 0.500 5 I N -1.160 119.422 120.570 0.021 0.000 2.892 5 I HA 0.737 4.907 4.170 -0.001 0.000 0.306 5 I C -2.779 173.400 176.117 0.104 0.000 1.078 5 I CA -2.836 58.528 61.300 0.107 0.000 1.032 5 I CB 1.464 39.555 38.000 0.152 0.000 1.229 5 I HN 0.390 nan 8.210 nan 0.000 0.435 6 P HA 0.471 nan 4.420 nan 0.000 0.279 6 P C -1.169 176.220 177.300 0.148 0.000 1.282 6 P CA -0.383 62.770 63.100 0.088 0.000 0.788 6 P CB 0.824 32.525 31.700 0.003 0.000 1.139 7 L N -0.471 120.813 121.223 0.102 0.000 2.354 7 L HA 0.477 4.817 4.340 -0.001 0.000 0.264 7 L C 0.429 177.353 176.870 0.089 0.000 1.008 7 L CA -1.331 53.565 54.840 0.095 0.000 0.819 7 L CB 1.643 43.735 42.059 0.055 0.000 1.339 7 L HN 0.244 nan 8.230 nan 0.000 0.420 8 I N 1.829 122.446 120.570 0.079 0.000 2.752 8 I HA 0.027 4.197 4.170 -0.001 0.000 0.289 8 I C 1.350 177.489 176.117 0.036 0.000 1.197 8 I CA 1.452 62.786 61.300 0.057 0.000 1.432 8 I CB 0.299 38.326 38.000 0.044 0.000 1.359 8 I HN 0.988 nan 8.210 nan 0.000 0.571 9 G N 4.015 112.829 108.800 0.023 0.000 2.225 9 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.254 9 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.254 9 G C 0.162 175.070 174.900 0.013 0.000 0.988 9 G CA -0.297 44.810 45.100 0.011 0.000 0.625 9 G HN 0.641 nan 8.290 nan 0.000 0.527 10 E N 0.480 120.695 120.200 0.025 0.000 2.343 10 E HA 0.445 4.795 4.350 -0.001 0.000 0.269 10 E C 0.698 177.317 176.600 0.032 0.000 1.047 10 E CA -0.788 55.626 56.400 0.023 0.000 0.874 10 E CB 0.893 30.605 29.700 0.020 0.000 1.033 10 E HN 0.350 nan 8.360 nan 0.000 0.409 11 R N 2.195 122.713 120.500 0.030 0.000 2.590 11 R HA 0.019 4.359 4.340 -0.001 0.000 0.274 11 R C -0.490 175.862 176.300 0.087 0.000 1.061 11 R CA -0.293 55.844 56.100 0.062 0.000 1.081 11 R CB 0.303 30.637 30.300 0.056 0.000 0.984 11 R HN 0.430 nan 8.270 nan 0.000 0.448 12 F N 6.408 126.358 119.950 -0.000 0.000 2.623 12 F HA 0.086 4.612 4.527 -0.001 0.000 0.383 12 F C -1.628 174.179 175.800 0.012 0.000 1.077 12 F CA -1.347 56.655 58.000 0.004 0.000 1.268 12 F CB 0.438 39.478 39.000 0.065 0.000 1.053 12 F HN 0.511 nan 8.300 nan 0.000 0.571 13 P HA -0.111 nan 4.420 nan 0.000 0.256 13 P C -0.832 176.422 177.300 -0.075 0.000 1.173 13 P CA 0.335 63.243 63.100 -0.320 0.000 0.768 13 P CB 0.175 31.587 31.700 -0.480 0.000 0.758 14 E N 4.647 124.862 120.200 0.026 0.000 2.415 14 E HA 0.172 4.521 4.350 -0.001 0.000 0.260 14 E C -0.158 176.474 176.600 0.053 0.000 1.016 14 E CA 0.180 56.629 56.400 0.082 0.000 0.924 14 E CB -0.015 29.719 29.700 0.056 0.000 0.961 14 E HN 0.363 nan 8.360 nan 0.000 0.459 15 M N 1.973 121.626 119.600 0.088 0.000 2.471 15 M HA 0.380 4.860 4.480 -0.001 0.000 0.284 15 M C -1.150 175.178 176.300 0.047 0.000 1.203 15 M CA -0.988 54.344 55.300 0.054 0.000 0.915 15 M CB 1.792 34.426 32.600 0.055 0.000 1.734 15 M HN 0.286 nan 8.290 nan 0.000 0.485 16 E N 2.344 122.556 120.200 0.021 0.000 2.197 16 E HA 0.629 4.979 4.350 -0.001 0.000 0.281 16 E C -1.365 175.235 176.600 -0.000 0.000 0.995 16 E CA -0.874 55.528 56.400 0.003 0.000 0.808 16 E CB 1.666 31.364 29.700 -0.002 0.000 1.093 16 E HN 0.685 nan 8.360 nan 0.000 0.394 17 V N 1.168 121.074 119.914 -0.014 0.000 2.823 17 V HA 0.559 4.679 4.120 -0.001 0.000 0.312 17 V C -0.302 175.774 176.094 -0.029 0.000 1.072 17 V CA -0.821 61.471 62.300 -0.013 0.000 0.937 17 V CB 1.782 33.605 31.823 -0.000 0.000 1.013 17 V HN 0.625 nan 8.190 nan 0.000 0.430 18 T N 3.629 118.170 114.554 -0.022 0.000 2.728 18 T HA 0.584 4.934 4.350 -0.001 0.000 0.296 18 T C 0.387 175.078 174.700 -0.015 0.000 0.940 18 T CA 0.224 62.306 62.100 -0.029 0.000 1.013 18 T CB 0.688 69.532 68.868 -0.041 0.000 0.912 18 T HN 1.224 nan 8.240 nan 0.000 0.484 19 T N -0.889 113.656 114.554 -0.016 0.000 2.949 19 T HA 0.356 4.705 4.350 -0.001 0.000 0.287 19 T C 0.875 175.596 174.700 0.035 0.000 1.034 19 T CA -0.907 61.200 62.100 0.012 0.000 1.018 19 T CB 1.265 70.112 68.868 -0.036 0.000 1.135 19 T HN 0.446 nan 8.240 nan 0.000 0.532 20 D N -1.192 119.255 120.400 0.078 0.000 2.392 20 D HA -0.098 4.542 4.640 -0.001 0.000 0.228 20 D C 0.967 177.395 176.300 0.214 0.000 1.003 20 D CA 0.831 54.894 54.000 0.105 0.000 0.917 20 D CB -0.678 40.208 40.800 0.144 0.000 0.890 20 D HN 0.857 nan 8.370 nan 0.000 0.532 21 H N -0.884 118.182 119.070 -0.007 0.000 2.652 21 H HA 0.422 4.977 4.556 -0.001 0.000 0.274 21 H C 0.941 176.250 175.328 -0.031 0.000 1.021 21 H CA -0.234 55.805 56.048 -0.016 0.000 1.187 21 H CB 0.872 30.626 29.762 -0.012 0.000 1.505 21 H HN 0.300 nan 8.280 nan 0.000 0.530 22 G N 0.649 109.493 108.800 0.074 0.000 2.434 22 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.671 22 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.671 22 G C -0.961 173.925 174.900 -0.023 0.000 1.280 22 G CA -0.655 44.454 45.100 0.014 0.000 0.975 22 G HN 0.067 nan 8.290 nan 0.000 0.510 23 V N 1.028 120.921 119.914 -0.034 0.000 2.530 23 V HA 0.574 4.693 4.120 -0.001 0.000 0.282 23 V C 1.094 177.132 176.094 -0.093 0.000 1.048 23 V CA 0.636 62.905 62.300 -0.052 0.000 0.997 23 V CB 0.505 32.309 31.823 -0.032 0.000 0.987 23 V HN 1.073 nan 8.190 nan 0.000 0.477 24 I N 1.334 121.821 120.570 -0.138 0.000 2.934 24 I HA 0.681 4.851 4.170 -0.001 0.000 0.306 24 I C -0.604 175.440 176.117 -0.122 0.000 1.110 24 I CA -1.221 59.957 61.300 -0.203 0.000 1.019 24 I CB 2.190 39.874 38.000 -0.527 0.000 1.227 24 I HN 0.475 nan 8.210 nan 0.000 0.434 25 K N 4.356 124.707 120.400 -0.081 0.000 2.234 25 K HA 0.608 4.927 4.320 -0.001 0.000 0.277 25 K C -1.443 175.139 176.600 -0.029 0.000 1.038 25 K CA -0.550 55.720 56.287 -0.028 0.000 0.888 25 K CB 1.032 33.534 32.500 0.003 0.000 1.091 25 K HN 0.681 nan 8.250 nan 0.000 0.467 26 L N 6.457 127.693 121.223 0.020 0.000 2.334 26 L HA 0.409 4.748 4.340 -0.001 0.000 0.275 26 L C -1.499 175.496 176.870 0.209 0.000 1.036 26 L CA -2.183 52.689 54.840 0.054 0.000 0.807 26 L CB 1.673 43.798 42.059 0.109 0.000 1.231 26 L HN 0.624 nan 8.230 nan 0.000 0.438 27 P HA 0.010 nan 4.420 nan 0.000 0.249 27 P C 0.174 177.545 177.300 0.120 0.000 1.229 27 P CA 0.295 63.520 63.100 0.207 0.000 0.788 27 P CB 0.297 32.227 31.700 0.382 0.000 1.072 28 D N -0.464 119.978 120.400 0.070 0.000 2.149 28 D HA -0.205 4.434 4.640 -0.001 0.000 0.198 28 D C 1.859 178.135 176.300 -0.039 0.000 0.990 28 D CA 1.230 55.249 54.000 0.032 0.000 0.839 28 D CB -1.168 39.645 40.800 0.021 0.000 0.948 28 D HN 0.317 nan 8.370 nan 0.000 0.460 29 H N -1.225 117.698 119.070 -0.245 0.000 2.426 29 H HA -0.184 4.372 4.556 -0.001 0.000 0.298 29 H C 1.177 176.190 175.328 -0.524 0.000 1.107 29 H CA 1.704 57.488 56.048 -0.441 0.000 1.298 29 H CB -0.046 29.300 29.762 -0.693 0.000 1.377 29 H HN 0.315 nan 8.280 nan 0.000 0.519 30 Y N -2.212 118.050 120.300 -0.063 0.000 2.441 30 Y HA 0.038 4.587 4.550 -0.001 0.000 0.288 30 Y C 2.547 178.468 175.900 0.034 0.000 1.118 30 Y CA 0.490 58.578 58.100 -0.019 0.000 1.215 30 Y CB 0.116 38.593 38.460 0.029 0.000 1.118 30 Y HN 0.003 nan 8.280 nan 0.000 0.547 31 V N 0.135 120.150 119.914 0.169 0.000 2.332 31 V HA -0.301 3.818 4.120 -0.001 0.000 0.248 31 V C 2.343 178.469 176.094 0.053 0.000 1.055 31 V CA 2.288 64.656 62.300 0.113 0.000 1.038 31 V CB -1.050 30.830 31.823 0.094 0.000 0.651 31 V HN 0.558 nan 8.190 nan 0.000 0.450 32 S N -0.177 115.523 115.700 -0.001 0.000 2.507 32 S HA -0.184 4.285 4.470 -0.001 0.000 0.235 32 S C 1.636 176.214 174.600 -0.037 0.000 0.988 32 S CA 1.050 59.233 58.200 -0.030 0.000 0.944 32 S CB -0.382 62.781 63.200 -0.063 0.000 0.762 32 S HN 0.753 nan 8.310 nan 0.000 0.526 33 Q N 0.459 120.240 119.800 -0.032 0.000 2.319 33 Q HA 0.321 4.661 4.340 -0.001 0.000 0.202 33 Q C 1.131 177.171 176.000 0.066 0.000 0.896 33 Q CA 0.150 55.951 55.803 -0.003 0.000 0.942 33 Q CB 0.168 28.895 28.738 -0.018 0.000 1.083 33 Q HN 0.733 nan 8.270 nan 0.000 0.510 34 G N 1.951 110.803 108.800 0.086 0.000 2.198 34 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.260 34 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.260 34 G C -0.160 174.860 174.900 0.201 0.000 1.025 34 G CA 0.354 45.528 45.100 0.123 0.000 0.769 34 G HN 0.186 nan 8.290 nan 0.000 0.507 35 K N -1.096 119.450 120.400 0.243 0.000 2.156 35 K HA 0.515 4.834 4.320 -0.001 0.000 0.254 35 K C -0.110 176.741 176.600 0.418 0.000 0.950 35 K CA -0.979 55.512 56.287 0.340 0.000 0.849 35 K CB 1.035 33.742 32.500 0.345 0.000 1.100 35 K HN 0.117 nan 8.250 nan 0.000 0.434 36 W N 2.828 124.199 121.300 0.117 0.000 2.183 36 W HA 0.294 4.954 4.660 -0.001 0.000 0.348 36 W C 0.104 176.661 176.519 0.064 0.000 1.257 36 W CA -0.130 57.252 57.345 0.061 0.000 1.324 36 W CB 0.178 29.638 29.460 0.001 0.000 1.144 36 W HN 0.409 nan 8.180 nan 0.000 0.622 37 F N -1.029 118.891 119.950 -0.050 0.000 2.599 37 F HA 0.776 5.302 4.527 -0.001 0.000 0.311 37 F C -1.349 174.348 175.800 -0.172 0.000 1.076 37 F CA -1.730 56.084 58.000 -0.309 0.000 0.937 37 F CB 0.751 39.184 39.000 -0.944 0.000 1.282 37 F HN -0.077 nan 8.300 nan 0.000 0.460 38 V N 3.786 123.647 119.914 -0.089 0.000 2.328 38 V HA 0.362 4.481 4.120 -0.001 0.000 0.278 38 V C -0.400 175.679 176.094 -0.024 0.000 1.021 38 V CA -0.593 61.643 62.300 -0.107 0.000 0.838 38 V CB 1.248 32.983 31.823 -0.146 0.000 0.999 38 V HN 0.834 nan 8.190 nan 0.000 0.447 39 L N 7.276 128.544 121.223 0.075 0.000 2.275 39 L HA 0.733 5.073 4.340 -0.001 0.000 0.288 39 L C -0.682 176.318 176.870 0.217 0.000 1.046 39 L CA -0.295 54.629 54.840 0.139 0.000 0.805 39 L CB 0.784 42.960 42.059 0.196 0.000 1.193 39 L HN 0.700 nan 8.230 nan 0.000 0.426 40 F N 2.584 122.489 119.950 -0.075 0.000 2.603 40 F HA 0.850 5.377 4.527 -0.001 0.000 0.317 40 F C -0.598 175.243 175.800 0.067 0.000 1.066 40 F CA -0.643 57.325 58.000 -0.055 0.000 0.941 40 F CB 1.556 40.396 39.000 -0.266 0.000 1.291 40 F HN 0.429 nan 8.300 nan 0.000 0.472 41 S N 0.628 116.397 115.700 0.115 0.000 2.671 41 S HA 0.802 5.271 4.470 -0.001 0.000 0.299 41 S C -1.478 173.297 174.600 0.291 0.000 1.116 41 S CA -0.537 57.722 58.200 0.099 0.000 0.912 41 S CB 1.923 65.204 63.200 0.136 0.000 1.130 41 S HN 1.262 nan 8.310 nan 0.000 0.501 42 H N -1.607 117.566 119.070 0.172 0.000 3.046 42 H HA 0.489 5.045 4.556 -0.001 0.000 0.361 42 H C -3.012 172.402 175.328 0.143 0.000 1.235 42 H CA -1.755 54.428 56.048 0.225 0.000 1.146 42 H CB 0.584 30.575 29.762 0.383 0.000 1.859 42 H HN 0.390 nan 8.280 nan 0.000 0.548 43 P HA -0.022 nan 4.420 nan 0.000 0.213 43 P C 0.155 177.385 177.300 -0.117 0.000 1.170 43 P CA 2.030 65.124 63.100 -0.009 0.000 0.898 43 P CB 0.257 31.945 31.700 -0.019 0.000 0.787 44 A N -1.094 121.632 122.820 -0.156 0.000 2.540 44 A HA 0.416 4.735 4.320 -0.001 0.000 0.297 44 A C -1.164 176.231 177.584 -0.315 0.000 1.056 44 A CA -0.655 51.258 52.037 -0.206 0.000 0.700 44 A CB 0.667 19.483 19.000 -0.306 0.000 1.280 44 A HN -0.138 nan 8.150 nan 0.000 0.398 45 D N 0.361 120.458 120.400 -0.505 0.000 2.390 45 D HA 0.363 5.003 4.640 -0.001 0.000 0.236 45 D C 0.363 176.017 176.300 -1.075 0.000 1.189 45 D CA 0.827 53.963 54.000 -1.440 0.000 0.887 45 D CB -0.205 40.061 40.800 -0.890 0.000 1.198 45 D HN 0.570 nan 8.370 nan 0.000 0.444 46 F N -1.898 117.029 119.950 -1.705 0.000 3.091 46 F HA -0.247 4.279 4.527 -0.001 0.000 0.288 46 F C 0.594 176.131 175.800 -0.438 0.000 0.907 46 F CA 0.695 58.250 58.000 -0.741 0.000 1.028 46 F CB -2.194 36.513 39.000 -0.490 0.000 1.022 46 F HN 0.232 nan 8.300 nan 0.000 0.665 47 T N -2.739 111.658 114.554 -0.262 0.000 2.887 47 T HA 0.573 4.922 4.350 -0.001 0.000 0.288 47 T C -1.403 173.318 174.700 0.035 0.000 1.021 47 T CA -1.701 60.344 62.100 -0.091 0.000 1.000 47 T CB 3.027 71.837 68.868 -0.096 0.000 1.034 47 T HN -0.177 nan 8.240 nan 0.000 0.467 48 P HA -0.019 nan 4.420 nan 0.000 0.215 48 P C 1.696 179.076 177.300 0.134 0.000 1.157 48 P CA 0.489 63.640 63.100 0.085 0.000 0.856 48 P CB -0.096 31.636 31.700 0.053 0.000 0.786 49 V N 0.976 120.964 119.914 0.124 0.000 2.295 49 V HA -0.222 3.898 4.120 -0.001 0.000 0.246 49 V C 2.727 178.957 176.094 0.227 0.000 1.049 49 V CA 2.488 64.877 62.300 0.149 0.000 1.024 49 V CB -1.666 30.235 31.823 0.131 0.000 0.648 49 V HN 0.146 nan 8.190 nan 0.000 0.447 50 S N 0.027 115.895 115.700 0.279 0.000 2.365 50 S HA -0.274 4.196 4.470 -0.001 0.000 0.225 50 S C 2.056 176.979 174.600 0.537 0.000 1.039 50 S CA 2.177 60.640 58.200 0.438 0.000 1.033 50 S CB -0.671 62.752 63.200 0.373 0.000 0.887 50 S HN 0.704 nan 8.310 nan 0.000 0.447 51 T N 2.257 117.096 114.554 0.475 0.000 2.684 51 T HA -0.156 4.194 4.350 -0.001 0.000 0.267 51 T C 2.420 177.255 174.700 0.225 0.000 1.036 51 T CA 1.958 64.240 62.100 0.302 0.000 1.148 51 T CB -1.040 67.978 68.868 0.250 0.000 0.863 51 T HN 0.810 nan 8.240 nan 0.000 0.436 52 T N 1.080 115.759 114.554 0.208 0.000 2.759 52 T HA -0.127 4.223 4.350 -0.001 0.000 0.269 52 T C 1.732 176.522 174.700 0.150 0.000 1.042 52 T CA 1.404 63.596 62.100 0.153 0.000 1.140 52 T CB -0.406 68.532 68.868 0.116 0.000 0.864 52 T HN 0.521 nan 8.240 nan 0.000 0.455 53 E N 0.092 120.422 120.200 0.217 0.000 2.112 53 E HA 0.075 4.425 4.350 -0.001 0.000 0.190 53 E C 1.804 178.563 176.600 0.265 0.000 0.979 53 E CA 0.705 57.207 56.400 0.170 0.000 0.814 53 E CB -0.270 29.566 29.700 0.227 0.000 0.762 53 E HN 0.485 nan 8.360 nan 0.000 0.460 54 F N 0.749 120.831 119.950 0.220 0.000 2.171 54 F HA -0.202 4.325 4.527 -0.001 0.000 0.300 54 F C 2.260 178.159 175.800 0.164 0.000 1.090 54 F CA 0.850 58.993 58.000 0.238 0.000 1.293 54 F CB -0.343 38.592 39.000 -0.109 0.000 1.013 54 F HN -0.133 nan 8.300 nan 0.000 0.486 55 V N -1.363 118.681 119.914 0.217 0.000 2.295 55 V HA -0.300 3.820 4.120 -0.001 0.000 0.246 55 V C 2.504 178.661 176.094 0.106 0.000 1.049 55 V CA 2.015 64.392 62.300 0.129 0.000 1.024 55 V CB -1.005 30.876 31.823 0.096 0.000 0.648 55 V HN 0.393 nan 8.190 nan 0.000 0.447 56 S N -0.521 115.207 115.700 0.047 0.000 2.359 56 S HA -0.214 4.256 4.470 -0.001 0.000 0.224 56 S C 1.900 176.462 174.600 -0.063 0.000 1.035 56 S CA 1.902 60.067 58.200 -0.059 0.000 1.018 56 S CB -0.476 62.610 63.200 -0.189 0.000 0.876 56 S HN 0.514 nan 8.310 nan 0.000 0.448 57 F N 1.632 121.542 119.950 -0.067 0.000 2.126 57 F HA -0.068 4.459 4.527 -0.001 0.000 0.299 57 F C 2.615 178.503 175.800 0.147 0.000 1.096 57 F CA 1.050 58.984 58.000 -0.109 0.000 1.255 57 F CB -0.521 38.180 39.000 -0.498 0.000 0.997 57 F HN 0.307 nan 8.300 nan 0.000 0.479 58 A N 0.120 123.189 122.820 0.416 0.000 1.930 58 A HA -0.130 4.190 4.320 -0.001 0.000 0.217 58 A C 2.249 179.996 177.584 0.271 0.000 1.175 58 A CA 1.007 53.256 52.037 0.353 0.000 0.627 58 A CB -0.433 18.669 19.000 0.170 0.000 0.815 58 A HN 0.189 nan 8.150 nan 0.000 0.443 59 R N -0.380 120.232 120.500 0.187 0.000 2.152 59 R HA -0.053 4.287 4.340 -0.001 0.000 0.232 59 R C 1.443 177.841 176.300 0.164 0.000 1.117 59 R CA 1.269 57.453 56.100 0.139 0.000 0.981 59 R CB -0.318 30.030 30.300 0.079 0.000 0.870 59 R HN 0.462 nan 8.270 nan 0.000 0.451 60 R N -0.546 120.082 120.500 0.214 0.000 2.393 60 R HA 0.049 4.388 4.340 -0.001 0.000 0.244 60 R C 1.270 177.791 176.300 0.367 0.000 0.920 60 R CA -0.210 56.010 56.100 0.200 0.000 1.076 60 R CB -0.013 30.381 30.300 0.156 0.000 1.119 60 R HN 0.128 nan 8.270 nan 0.000 0.524 61 Y N 1.723 122.186 120.300 0.271 0.000 2.165 61 Y HA -0.256 4.293 4.550 -0.001 0.000 0.286 61 Y C 2.266 178.318 175.900 0.253 0.000 1.155 61 Y CA 1.689 59.970 58.100 0.301 0.000 1.164 61 Y CB 0.192 38.803 38.460 0.253 0.000 0.978 61 Y HN 0.028 nan 8.280 nan 0.000 0.513 62 E N 0.102 120.402 120.200 0.167 0.000 2.110 62 E HA -0.207 4.142 4.350 -0.001 0.000 0.193 62 E C 1.617 178.203 176.600 -0.023 0.000 0.988 62 E CA 1.419 57.845 56.400 0.043 0.000 0.804 62 E CB -0.170 29.582 29.700 0.086 0.000 0.745 62 E HN 0.542 nan 8.360 nan 0.000 0.458 63 D N -0.468 119.918 120.400 -0.024 0.000 2.178 63 D HA -0.140 4.500 4.640 -0.001 0.000 0.201 63 D C 1.773 177.920 176.300 -0.255 0.000 0.980 63 D CA 0.718 54.644 54.000 -0.124 0.000 0.842 63 D CB -0.387 40.300 40.800 -0.189 0.000 0.948 63 D HN 0.211 nan 8.370 nan 0.000 0.472 64 F N 1.132 120.976 119.950 -0.177 0.000 2.146 64 F HA -0.085 4.442 4.527 -0.001 0.000 0.298 64 F C 2.684 178.351 175.800 -0.221 0.000 1.096 64 F CA 0.876 58.747 58.000 -0.216 0.000 1.275 64 F CB -0.159 38.692 39.000 -0.247 0.000 1.008 64 F HN -0.098 nan 8.300 nan 0.000 0.480 65 Q N -0.030 119.703 119.800 -0.112 0.000 2.084 65 Q HA -0.199 4.140 4.340 -0.001 0.000 0.202 65 Q C 2.355 178.323 176.000 -0.054 0.000 0.978 65 Q CA 1.217 56.949 55.803 -0.119 0.000 0.844 65 Q CB -0.309 28.325 28.738 -0.173 0.000 0.898 65 Q HN 0.409 nan 8.270 nan 0.000 0.426 66 R N 0.348 120.815 120.500 -0.056 0.000 2.117 66 R HA -0.129 4.211 4.340 -0.001 0.000 0.243 66 R C 2.071 178.340 176.300 -0.053 0.000 1.143 66 R CA 1.043 57.118 56.100 -0.041 0.000 0.968 66 R CB -0.233 30.045 30.300 -0.037 0.000 0.863 66 R HN 0.279 nan 8.270 nan 0.000 0.444 67 L N -0.461 120.712 121.223 -0.084 0.000 2.591 67 L HA 0.144 4.484 4.340 -0.001 0.000 0.228 67 L C 0.887 177.685 176.870 -0.121 0.000 1.133 67 L CA 0.331 55.095 54.840 -0.127 0.000 0.880 67 L CB 0.095 42.037 42.059 -0.194 0.000 1.033 67 L HN 0.419 nan 8.230 nan 0.000 0.450 68 G N 1.053 109.829 108.800 -0.040 0.000 2.256 68 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.272 68 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.272 68 G C -0.266 174.684 174.900 0.084 0.000 1.076 68 G CA 0.052 45.167 45.100 0.026 0.000 0.882 68 G HN 0.128 nan 8.290 nan 0.000 0.497 69 V N 0.345 120.308 119.914 0.080 0.000 2.531 69 V HA 0.518 4.637 4.120 -0.001 0.000 0.301 69 V C -0.359 175.790 176.094 0.092 0.000 1.034 69 V CA -1.170 61.218 62.300 0.147 0.000 0.865 69 V CB 1.958 33.900 31.823 0.197 0.000 0.995 69 V HN 0.286 nan 8.190 nan 0.000 0.424 70 D N 3.225 123.662 120.400 0.062 0.000 2.277 70 D HA 0.657 5.297 4.640 -0.001 0.000 0.250 70 D C -0.550 175.651 176.300 -0.165 0.000 1.032 70 D CA -0.196 53.808 54.000 0.008 0.000 0.947 70 D CB 2.367 43.219 40.800 0.088 0.000 1.159 70 D HN 0.300 nan 8.370 nan 0.000 0.460 71 L N 1.452 122.562 121.223 -0.189 0.000 2.334 71 L HA 0.621 4.960 4.340 -0.001 0.000 0.276 71 L C -0.296 176.417 176.870 -0.261 0.000 1.014 71 L CA -0.857 53.703 54.840 -0.466 0.000 0.815 71 L CB 2.094 43.529 42.059 -1.040 0.000 1.268 71 L HN 0.224 nan 8.230 nan 0.000 0.428 72 I N 1.084 121.507 120.570 -0.245 0.000 2.586 72 I HA 0.595 4.764 4.170 -0.001 0.000 0.288 72 I C -0.061 175.875 176.117 -0.303 0.000 1.147 72 I CA -0.070 61.149 61.300 -0.134 0.000 1.047 72 I CB 1.679 39.625 38.000 -0.089 0.000 1.244 72 I HN 0.598 nan 8.210 nan 0.000 0.429 73 G N 6.428 115.024 108.800 -0.340 0.000 2.535 73 G HA2 0.713 4.673 3.960 -0.001 0.000 0.303 73 G HA3 0.713 4.673 3.960 -0.001 0.000 0.303 73 G C -1.557 173.182 174.900 -0.268 0.000 1.237 73 G CA -0.693 43.965 45.100 -0.738 0.000 0.986 73 G HN 0.734 nan 8.290 nan 0.000 0.494 74 L N -0.046 121.082 121.223 -0.158 0.000 2.611 74 L HA 0.596 4.935 4.340 -0.001 0.000 0.260 74 L C -0.379 176.459 176.870 -0.053 0.000 0.924 74 L CA -0.473 54.350 54.840 -0.028 0.000 0.901 74 L CB 1.875 43.928 42.059 -0.011 0.000 1.369 74 L HN 0.945 nan 8.230 nan 0.000 0.415 75 S N 1.874 117.551 115.700 -0.038 0.000 2.671 75 S HA 0.428 4.898 4.470 -0.001 0.000 0.277 75 S C 0.521 175.115 174.600 -0.011 0.000 1.165 75 S CA -0.107 57.990 58.200 -0.172 0.000 0.822 75 S CB 1.352 64.225 63.200 -0.545 0.000 1.150 75 S HN 1.070 nan 8.310 nan 0.000 0.479 76 V N -1.468 118.429 119.914 -0.029 0.000 3.444 76 V HA 0.177 4.296 4.120 -0.001 0.000 0.271 76 V C 0.196 176.267 176.094 -0.038 0.000 1.188 76 V CA 0.605 62.889 62.300 -0.027 0.000 1.168 76 V CB -1.419 30.366 31.823 -0.063 0.000 0.810 76 V HN 0.712 nan 8.190 nan 0.000 0.500 77 D N 2.017 122.398 120.400 -0.031 0.000 2.358 77 D HA 0.282 4.922 4.640 -0.001 0.000 0.244 77 D C 0.635 176.753 176.300 -0.304 0.000 1.163 77 D CA 0.726 54.664 54.000 -0.103 0.000 0.945 77 D CB 1.651 42.412 40.800 -0.066 0.000 1.152 77 D HN 0.564 nan 8.370 nan 0.000 0.451 78 S N -0.820 114.722 115.700 -0.263 0.000 2.608 78 S HA 0.041 4.511 4.470 -0.001 0.000 0.261 78 S C 1.535 175.771 174.600 -0.606 0.000 1.314 78 S CA -0.487 57.523 58.200 -0.317 0.000 0.992 78 S CB 1.069 64.229 63.200 -0.067 0.000 0.935 78 S HN 0.371 nan 8.310 nan 0.000 0.564 79 V N -1.010 118.554 119.914 -0.584 0.000 2.626 79 V HA -0.037 4.083 4.120 -0.001 0.000 0.252 79 V C 1.824 177.696 176.094 -0.370 0.000 1.067 79 V CA 1.380 63.384 62.300 -0.493 0.000 1.081 79 V CB -1.683 29.862 31.823 -0.462 0.000 0.686 79 V HN 0.805 nan 8.190 nan 0.000 0.468 80 F N 1.722 121.656 119.950 -0.026 0.000 2.113 80 F HA -0.073 4.454 4.527 -0.001 0.000 0.297 80 F C 2.849 178.704 175.800 0.091 0.000 1.103 80 F CA 1.805 59.828 58.000 0.039 0.000 1.248 80 F CB -0.967 38.048 39.000 0.026 0.000 0.999 80 F HN 0.075 nan 8.300 nan 0.000 0.475 81 S N -0.895 114.927 115.700 0.205 0.000 2.368 81 S HA -0.207 4.263 4.470 -0.001 0.000 0.225 81 S C 1.743 176.526 174.600 0.305 0.000 1.030 81 S CA 1.264 59.622 58.200 0.264 0.000 0.999 81 S CB -0.557 62.751 63.200 0.180 0.000 0.844 81 S HN 0.355 nan 8.310 nan 0.000 0.459 82 H N 1.546 120.693 119.070 0.129 0.000 2.265 82 H HA -0.062 4.494 4.556 -0.001 0.000 0.293 82 H C 2.160 177.566 175.328 0.130 0.000 1.089 82 H CA 1.436 57.560 56.048 0.127 0.000 1.244 82 H CB -0.933 28.865 29.762 0.060 0.000 1.355 82 H HN 0.356 nan 8.280 nan 0.000 0.485 83 I N 0.505 121.226 120.570 0.253 0.000 2.163 83 I HA -0.256 3.913 4.170 -0.001 0.000 0.243 83 I C 2.381 178.627 176.117 0.216 0.000 1.085 83 I CA 1.191 62.603 61.300 0.187 0.000 1.347 83 I CB -0.186 37.915 38.000 0.168 0.000 1.044 83 I HN 0.071 nan 8.210 nan 0.000 0.408 84 K N -0.138 120.440 120.400 0.298 0.000 2.103 84 K HA -0.244 4.076 4.320 -0.001 0.000 0.207 84 K C 1.756 178.623 176.600 0.446 0.000 1.048 84 K CA 1.425 57.950 56.287 0.396 0.000 0.930 84 K CB -0.654 32.143 32.500 0.496 0.000 0.716 84 K HN 0.449 nan 8.250 nan 0.000 0.444 85 W N 2.195 123.471 121.300 -0.041 0.000 2.407 85 W HA -0.059 4.601 4.660 -0.001 0.000 0.305 85 W C 1.774 178.172 176.519 -0.203 0.000 1.196 85 W CA 1.070 58.075 57.345 -0.567 0.000 1.311 85 W CB -0.248 28.680 29.460 -0.887 0.000 1.135 85 W HN -0.015 nan 8.180 nan 0.000 0.514 86 K N 0.078 120.415 120.400 -0.105 0.000 2.113 86 K HA -0.240 4.079 4.320 -0.001 0.000 0.208 86 K C 1.888 178.467 176.600 -0.034 0.000 1.047 86 K CA 2.138 58.316 56.287 -0.182 0.000 0.928 86 K CB -0.307 32.120 32.500 -0.122 0.000 0.716 86 K HN 0.272 nan 8.250 nan 0.000 0.446 87 E N -0.519 119.740 120.200 0.098 0.000 2.072 87 E HA -0.208 4.141 4.350 -0.001 0.000 0.191 87 E C 1.765 178.477 176.600 0.188 0.000 0.985 87 E CA 1.027 57.502 56.400 0.126 0.000 0.801 87 E CB -0.152 29.652 29.700 0.175 0.000 0.750 87 E HN 0.409 nan 8.360 nan 0.000 0.452 88 W N 1.656 123.036 121.300 0.134 0.000 2.335 88 W HA -0.200 4.460 4.660 -0.001 0.000 0.311 88 W C 1.893 178.507 176.519 0.158 0.000 1.213 88 W CA 1.522 59.022 57.345 0.259 0.000 1.274 88 W CB -0.131 29.529 29.460 0.334 0.000 1.148 88 W HN -0.059 nan 8.180 nan 0.000 0.498 89 I N 0.304 121.093 120.570 0.365 0.000 2.179 89 I HA -0.313 3.857 4.170 -0.001 0.000 0.242 89 I C 2.421 178.507 176.117 -0.051 0.000 1.088 89 I CA 2.027 63.419 61.300 0.153 0.000 1.357 89 I CB -0.847 37.071 38.000 -0.137 0.000 1.051 89 I HN 0.109 nan 8.210 nan 0.000 0.409 90 E N 1.384 121.544 120.200 -0.067 0.000 2.085 90 E HA -0.295 4.055 4.350 -0.001 0.000 0.194 90 E C 2.383 178.899 176.600 -0.140 0.000 0.994 90 E CA 1.451 57.797 56.400 -0.090 0.000 0.801 90 E CB -0.044 29.613 29.700 -0.072 0.000 0.743 90 E HN 0.331 nan 8.360 nan 0.000 0.453 91 R N -0.848 119.540 120.500 -0.185 0.000 2.090 91 R HA -0.100 4.239 4.340 -0.001 0.000 0.228 91 R C 1.937 177.919 176.300 -0.530 0.000 1.110 91 R CA 1.558 57.458 56.100 -0.333 0.000 0.973 91 R CB -0.113 29.973 30.300 -0.357 0.000 0.869 91 R HN 0.373 nan 8.270 nan 0.000 0.440 92 H N -0.782 117.945 119.070 -0.572 0.000 2.553 92 H HA 0.103 4.659 4.556 -0.001 0.000 0.276 92 H C 1.549 176.649 175.328 -0.381 0.000 0.979 92 H CA 0.623 56.284 56.048 -0.646 0.000 1.268 92 H CB 0.740 29.686 29.762 -1.361 0.000 1.450 92 H HN 0.192 nan 8.280 nan 0.000 0.527 93 I N -0.611 119.855 120.570 -0.173 0.000 3.526 93 I HA 0.141 4.311 4.170 -0.001 0.000 0.294 93 I C 1.519 177.605 176.117 -0.051 0.000 1.229 93 I CA 0.951 62.225 61.300 -0.044 0.000 1.408 93 I CB -0.421 37.605 38.000 0.043 0.000 1.127 93 I HN 0.312 nan 8.210 nan 0.000 0.439 94 G N 1.758 110.508 108.800 -0.085 0.000 2.142 94 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.225 94 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.225 94 G C -0.011 174.860 174.900 -0.050 0.000 1.015 94 G CA 0.090 45.145 45.100 -0.075 0.000 0.716 94 G HN 0.158 nan 8.290 nan 0.000 0.508 95 V N 0.660 120.545 119.914 -0.048 0.000 2.444 95 V HA 0.538 4.657 4.120 -0.001 0.000 0.294 95 V C 0.714 176.768 176.094 -0.066 0.000 1.022 95 V CA -0.937 61.342 62.300 -0.036 0.000 0.850 95 V CB 1.666 33.485 31.823 -0.007 0.000 0.992 95 V HN 0.450 nan 8.190 nan 0.000 0.426 96 R N 5.040 125.500 120.500 -0.066 0.000 2.265 96 R HA 0.430 4.769 4.340 -0.001 0.000 0.314 96 R C -0.750 175.461 176.300 -0.149 0.000 1.053 96 R CA -0.632 55.409 56.100 -0.098 0.000 0.931 96 R CB 0.643 30.896 30.300 -0.077 0.000 1.024 96 R HN 0.529 nan 8.270 nan 0.000 0.457 97 I N 8.496 128.929 120.570 -0.229 0.000 2.291 97 I HA 0.175 4.345 4.170 -0.001 0.000 0.292 97 I C -1.467 174.368 176.117 -0.471 0.000 1.064 97 I CA -2.563 58.493 61.300 -0.406 0.000 1.269 97 I CB 1.143 38.843 38.000 -0.501 0.000 1.418 97 I HN 0.602 nan 8.210 nan 0.000 0.485 98 P HA 0.050 nan 4.420 nan 0.000 0.245 98 P C 0.004 177.177 177.300 -0.211 0.000 1.203 98 P CA 0.420 63.310 63.100 -0.351 0.000 0.792 98 P CB 0.169 31.576 31.700 -0.489 0.000 0.997 99 F N 0.342 120.178 119.950 -0.191 0.000 2.450 99 F HA 0.811 5.337 4.527 -0.001 0.000 0.328 99 F C -2.682 172.912 175.800 -0.343 0.000 1.068 99 F CA -3.808 54.113 58.000 -0.132 0.000 1.007 99 F CB -0.580 38.379 39.000 -0.069 0.000 1.251 99 F HN -0.333 nan 8.300 nan 0.000 0.492 100 P HA 0.359 nan 4.420 nan 0.000 0.277 100 P C -0.870 176.343 177.300 -0.144 0.000 1.240 100 P CA -0.052 62.683 63.100 -0.608 0.000 0.798 100 P CB 1.755 33.198 31.700 -0.428 0.000 0.979 101 I N 2.493 122.961 120.570 -0.169 0.000 2.436 101 I HA 0.351 4.520 4.170 -0.001 0.000 0.289 101 I C 0.657 176.752 176.117 -0.038 0.000 1.010 101 I CA -1.143 60.076 61.300 -0.135 0.000 1.098 101 I CB 1.544 39.288 38.000 -0.427 0.000 1.266 101 I HN 0.153 nan 8.210 nan 0.000 0.434 102 I N 5.098 125.672 120.570 0.007 0.000 2.588 102 I HA 0.223 4.393 4.170 -0.001 0.000 0.283 102 I C 0.711 176.978 176.117 0.251 0.000 1.119 102 I CA 0.188 61.535 61.300 0.078 0.000 1.419 102 I CB 0.853 38.874 38.000 0.036 0.000 1.394 102 I HN 0.643 nan 8.210 nan 0.000 0.562 103 A N 4.494 127.421 122.820 0.177 0.000 2.260 103 A HA 0.388 4.707 4.320 -0.001 0.000 0.314 103 A C -0.258 177.331 177.584 0.008 0.000 1.257 103 A CA -0.341 51.741 52.037 0.076 0.000 0.871 103 A CB 0.495 19.385 19.000 -0.182 0.000 1.166 103 A HN 0.730 nan 8.150 nan 0.000 0.522 104 D N 2.867 123.271 120.400 0.007 0.000 2.957 104 D HA 0.270 4.910 4.640 -0.001 0.000 0.352 104 D C -2.498 173.788 176.300 -0.025 0.000 1.352 104 D CA -1.550 52.448 54.000 -0.004 0.000 0.831 104 D CB 0.615 41.424 40.800 0.015 0.000 1.147 104 D HN 0.302 nan 8.370 nan 0.000 0.467 105 P HA 0.115 nan 4.420 nan 0.000 0.271 105 P C 0.133 177.413 177.300 -0.034 0.000 1.218 105 P CA 0.226 63.301 63.100 -0.043 0.000 0.780 105 P CB 1.366 33.041 31.700 -0.041 0.000 0.901 106 Q N 1.343 121.120 119.800 -0.038 0.000 2.511 106 Q HA -0.156 4.184 4.340 -0.001 0.000 0.151 106 Q C 1.118 177.102 176.000 -0.028 0.000 0.589 106 Q CA 1.704 57.489 55.803 -0.031 0.000 1.260 106 Q CB -2.667 26.058 28.738 -0.022 0.000 1.087 106 Q HN 0.979 nan 8.270 nan 0.000 1.060 107 G N -0.096 108.688 108.800 -0.027 0.000 2.225 107 G HA2 -0.383 3.577 3.960 -0.001 0.000 0.267 107 G HA3 -0.383 3.577 3.960 -0.001 0.000 0.267 107 G C 0.777 175.674 174.900 -0.005 0.000 1.024 107 G CA 1.493 46.584 45.100 -0.015 0.000 0.784 107 G HN 0.420 nan 8.290 nan 0.000 0.507 108 T N -0.511 114.039 114.554 -0.007 0.000 2.746 108 T HA -0.085 4.264 4.350 -0.001 0.000 0.267 108 T C 2.568 177.266 174.700 -0.003 0.000 1.039 108 T CA 1.640 63.736 62.100 -0.006 0.000 1.142 108 T CB -0.031 68.832 68.868 -0.008 0.000 0.866 108 T HN 0.314 nan 8.240 nan 0.000 0.444 109 V N 1.492 121.409 119.914 0.005 0.000 2.407 109 V HA -0.038 4.082 4.120 -0.001 0.000 0.245 109 V C 2.902 179.009 176.094 0.022 0.000 1.041 109 V CA 1.325 63.631 62.300 0.009 0.000 1.040 109 V CB -1.235 30.603 31.823 0.026 0.000 0.671 109 V HN 0.497 nan 8.190 nan 0.000 0.455 110 A N 0.199 123.043 122.820 0.040 0.000 1.873 110 A HA -0.307 4.012 4.320 -0.001 0.000 0.218 110 A C 2.376 180.005 177.584 0.076 0.000 1.193 110 A CA 2.343 54.426 52.037 0.075 0.000 0.629 110 A CB -0.626 18.411 19.000 0.063 0.000 0.826 110 A HN 0.474 nan 8.150 nan 0.000 0.447 111 R N -1.401 119.123 120.500 0.039 0.000 2.096 111 R HA -0.173 4.167 4.340 -0.001 0.000 0.240 111 R C 2.504 178.814 176.300 0.017 0.000 1.139 111 R CA 1.893 58.009 56.100 0.026 0.000 0.952 111 R CB -0.255 30.048 30.300 0.005 0.000 0.854 111 R HN 0.514 nan 8.270 nan 0.000 0.436 112 R N 0.581 121.077 120.500 -0.007 0.000 2.189 112 R HA -0.038 4.301 4.340 -0.001 0.000 0.223 112 R C 1.464 177.732 176.300 -0.053 0.000 1.092 112 R CA 1.054 57.128 56.100 -0.044 0.000 0.989 112 R CB 0.077 30.328 30.300 -0.081 0.000 0.876 112 R HN 0.208 nan 8.270 nan 0.000 0.457 113 L N -1.301 119.924 121.223 0.004 0.000 2.640 113 L HA 0.374 4.714 4.340 -0.001 0.000 0.230 113 L C 0.818 177.892 176.870 0.339 0.000 1.123 113 L CA 0.185 55.081 54.840 0.093 0.000 0.900 113 L CB 0.573 42.621 42.059 -0.018 0.000 1.146 113 L HN 0.382 nan 8.230 nan 0.000 0.484 114 G N 1.041 109.969 108.800 0.214 0.000 2.225 114 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.264 114 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.264 114 G C 0.544 175.652 174.900 0.346 0.000 1.060 114 G CA 0.214 45.428 45.100 0.190 0.000 0.833 114 G HN 0.343 nan 8.290 nan 0.000 0.498 115 L N -1.148 120.282 121.223 0.345 0.000 2.529 115 L HA 0.321 4.661 4.340 -0.001 0.000 0.223 115 L C 1.349 178.426 176.870 0.347 0.000 1.113 115 L CA 0.222 55.297 54.840 0.392 0.000 0.861 115 L CB 0.086 42.332 42.059 0.312 0.000 1.012 115 L HN 0.263 nan 8.230 nan 0.000 0.461 116 L N 0.243 121.628 121.223 0.271 0.000 2.261 116 L HA 0.282 4.622 4.340 -0.001 0.000 0.289 116 L C 0.140 177.152 176.870 0.237 0.000 1.059 116 L CA -0.087 54.879 54.840 0.209 0.000 0.816 116 L CB 0.366 42.482 42.059 0.096 0.000 1.191 116 L HN 0.115 nan 8.230 nan 0.000 0.431 117 H N 1.326 120.419 119.070 0.037 0.000 2.915 117 H HA 0.388 4.944 4.556 -0.001 0.000 0.298 117 H C 0.516 175.852 175.328 0.014 0.000 1.516 117 H CA -0.583 55.471 56.048 0.010 0.000 1.480 117 H CB 1.885 31.653 29.762 0.011 0.000 1.847 117 H HN 0.616 nan 8.280 nan 0.000 0.806 118 A N 0.029 122.922 122.820 0.122 0.000 2.169 118 A HA -0.073 4.247 4.320 -0.001 0.000 0.212 118 A C 1.880 179.507 177.584 0.072 0.000 1.153 118 A CA 0.924 52.998 52.037 0.060 0.000 0.756 118 A CB -0.296 18.721 19.000 0.029 0.000 0.813 118 A HN 0.781 nan 8.150 nan 0.000 0.471 119 E N -0.283 119.979 120.200 0.103 0.000 2.112 119 E HA -0.012 4.338 4.350 -0.001 0.000 0.190 119 E C 0.690 177.339 176.600 0.081 0.000 0.979 119 E CA 0.814 57.263 56.400 0.082 0.000 0.814 119 E CB 0.073 29.823 29.700 0.083 0.000 0.762 119 E HN 0.471 nan 8.360 nan 0.000 0.460 120 S N -1.832 113.928 115.700 0.100 0.000 2.568 120 S HA 0.563 5.033 4.470 -0.001 0.000 0.293 120 S C 0.296 174.942 174.600 0.076 0.000 1.089 120 S CA -0.162 58.095 58.200 0.096 0.000 0.945 120 S CB 1.738 65.022 63.200 0.141 0.000 1.077 120 S HN 0.167 nan 8.310 nan 0.000 0.485 121 A N 2.045 124.893 122.820 0.046 0.000 2.119 121 A HA 0.124 4.444 4.320 -0.001 0.000 0.216 121 A C 1.852 179.424 177.584 -0.020 0.000 1.152 121 A CA 1.639 53.686 52.037 0.017 0.000 0.708 121 A CB -0.877 18.126 19.000 0.005 0.000 0.805 121 A HN 1.087 nan 8.150 nan 0.000 0.460 122 T N -4.163 110.360 114.554 -0.051 0.000 2.978 122 T HA 0.250 4.599 4.350 -0.001 0.000 0.248 122 T C 0.446 174.911 174.700 -0.392 0.000 1.018 122 T CA 0.217 62.181 62.100 -0.227 0.000 1.026 122 T CB -0.195 68.483 68.868 -0.318 0.000 1.032 122 T HN 0.445 nan 8.240 nan 0.000 0.485 123 H N 2.015 121.091 119.070 0.010 0.000 2.524 123 H HA 0.568 5.124 4.556 -0.001 0.000 0.353 123 H C 0.101 175.444 175.328 0.026 0.000 1.136 123 H CA -0.503 55.545 56.048 0.000 0.000 1.193 123 H CB 1.591 31.347 29.762 -0.011 0.000 1.558 123 H HN 0.244 nan 8.280 nan 0.000 0.515 124 T N -0.292 114.343 114.554 0.135 0.000 2.900 124 T HA 0.305 4.655 4.350 -0.001 0.000 0.307 124 T C 0.987 175.762 174.700 0.126 0.000 1.065 124 T CA -0.609 61.567 62.100 0.126 0.000 1.105 124 T CB 0.545 69.480 68.868 0.110 0.000 0.979 124 T HN 0.438 nan 8.240 nan 0.000 0.544 125 V N 0.851 120.828 119.914 0.104 0.000 3.815 125 V HA 0.445 4.565 4.120 -0.001 0.000 0.269 125 V C 0.532 176.708 176.094 0.136 0.000 0.928 125 V CA -1.129 61.217 62.300 0.077 0.000 0.912 125 V CB -0.223 31.559 31.823 -0.069 0.000 1.227 125 V HN 0.903 nan 8.190 nan 0.000 0.404 126 R N 0.915 121.510 120.500 0.159 0.000 2.522 126 R HA 0.543 4.883 4.340 -0.001 0.000 0.290 126 R C 0.173 176.564 176.300 0.152 0.000 1.216 126 R CA 0.173 56.396 56.100 0.205 0.000 1.250 126 R CB 0.586 31.028 30.300 0.237 0.000 1.143 126 R HN 0.985 nan 8.270 nan 0.000 0.553 127 G N 0.749 109.614 108.800 0.108 0.000 2.437 127 G HA2 0.504 4.464 3.960 -0.001 0.000 0.319 127 G HA3 0.504 4.464 3.960 -0.001 0.000 0.319 127 G C -0.736 174.108 174.900 -0.092 0.000 1.158 127 G CA -0.350 44.674 45.100 -0.127 0.000 0.899 127 G HN 0.220 nan 8.290 nan 0.000 0.502 128 V N 0.738 120.436 119.914 -0.360 0.000 2.623 128 V HA 0.465 4.584 4.120 -0.001 0.000 0.304 128 V C -1.340 174.515 176.094 -0.399 0.000 1.054 128 V CA -0.621 61.581 62.300 -0.163 0.000 0.882 128 V CB 1.599 33.363 31.823 -0.097 0.000 1.002 128 V HN 0.610 nan 8.190 nan 0.000 0.424 129 F N 4.530 124.461 119.950 -0.033 0.000 2.427 129 F HA 0.612 5.138 4.527 -0.001 0.000 0.348 129 F C 0.154 175.884 175.800 -0.116 0.000 1.125 129 F CA -0.509 57.471 58.000 -0.034 0.000 0.989 129 F CB 1.610 40.659 39.000 0.081 0.000 1.165 129 F HN 0.253 nan 8.300 nan 0.000 0.442 130 I N 4.624 125.212 120.570 0.030 0.000 2.325 130 I HA 0.421 4.590 4.170 -0.001 0.000 0.291 130 I C -0.786 175.256 176.117 -0.124 0.000 1.019 130 I CA -0.673 60.621 61.300 -0.009 0.000 1.302 130 I CB 1.090 39.139 38.000 0.082 0.000 1.401 130 I HN 0.196 nan 8.210 nan 0.000 0.485 131 V N 5.631 125.325 119.914 -0.368 0.000 2.525 131 V HA 0.220 4.339 4.120 -0.001 0.000 0.299 131 V C -0.405 175.250 176.094 -0.732 0.000 1.034 131 V CA -0.816 61.112 62.300 -0.619 0.000 0.863 131 V CB 1.921 32.984 31.823 -1.266 0.000 0.999 131 V HN 0.795 nan 8.190 nan 0.000 0.423 132 D N 4.395 124.233 120.400 -0.937 0.000 2.478 132 D HA 0.406 5.046 4.640 -0.001 0.000 0.269 132 D C 1.139 176.854 176.300 -0.976 0.000 1.232 132 D CA -0.053 52.852 54.000 -1.825 0.000 1.059 132 D CB 1.225 40.955 40.800 -1.784 0.000 1.104 132 D HN 0.486 nan 8.370 nan 0.000 0.566 133 A N -0.804 121.493 122.820 -0.871 0.000 2.209 133 A HA -0.036 4.284 4.320 -0.001 0.000 0.212 133 A C 1.813 179.340 177.584 -0.095 0.000 1.158 133 A CA 0.449 52.371 52.037 -0.192 0.000 0.742 133 A CB -0.573 18.470 19.000 0.072 0.000 0.790 133 A HN 0.483 nan 8.150 nan 0.000 0.472 134 R N -1.255 119.146 120.500 -0.165 0.000 2.317 134 R HA 0.229 4.568 4.340 -0.001 0.000 0.208 134 R C 1.165 177.439 176.300 -0.044 0.000 0.914 134 R CA 0.508 56.563 56.100 -0.074 0.000 1.060 134 R CB 0.075 30.331 30.300 -0.073 0.000 1.015 134 R HN 0.589 nan 8.270 nan 0.000 0.498 135 G N 0.731 109.495 108.800 -0.060 0.000 2.136 135 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.242 135 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.242 135 G C 0.015 174.915 174.900 0.001 0.000 0.989 135 G CA -0.027 45.093 45.100 0.032 0.000 0.682 135 G HN 0.142 nan 8.290 nan 0.000 0.522 136 V N 1.687 121.533 119.914 -0.114 0.000 2.472 136 V HA 0.494 4.614 4.120 -0.001 0.000 0.290 136 V C 1.138 177.167 176.094 -0.108 0.000 1.037 136 V CA -0.894 61.361 62.300 -0.075 0.000 0.908 136 V CB 1.742 33.512 31.823 -0.089 0.000 0.985 136 V HN 0.304 nan 8.190 nan 0.000 0.454 137 I N 5.781 126.352 120.570 0.002 0.000 2.517 137 I HA 0.174 4.344 4.170 -0.001 0.000 0.285 137 I C 1.165 177.283 176.117 0.002 0.000 1.106 137 I CA -0.028 61.299 61.300 0.045 0.000 1.402 137 I CB 0.479 38.582 38.000 0.172 0.000 1.399 137 I HN 0.650 nan 8.210 nan 0.000 0.535 138 R N 3.350 123.838 120.500 -0.020 0.000 2.221 138 R HA 0.290 4.630 4.340 -0.001 0.000 0.195 138 R C 0.041 176.360 176.300 0.033 0.000 0.956 138 R CA 0.447 56.544 56.100 -0.005 0.000 1.064 138 R CB 0.476 30.775 30.300 -0.003 0.000 1.049 138 R HN 0.542 nan 8.270 nan 0.000 0.534 139 T N 0.738 115.311 114.554 0.031 0.000 2.942 139 T HA 0.573 4.923 4.350 -0.001 0.000 0.327 139 T C -1.024 173.648 174.700 -0.048 0.000 1.360 139 T CA -0.520 61.588 62.100 0.013 0.000 1.055 139 T CB 2.472 71.356 68.868 0.026 0.000 1.261 139 T HN -0.124 nan 8.240 nan 0.000 0.485 140 M N 2.881 122.419 119.600 -0.104 0.000 2.378 140 M HA 0.607 5.087 4.480 -0.001 0.000 0.289 140 M C -1.647 174.484 176.300 -0.282 0.000 1.136 140 M CA -0.690 54.409 55.300 -0.335 0.000 0.917 140 M CB 2.313 34.693 32.600 -0.367 0.000 1.669 140 M HN 0.307 nan 8.290 nan 0.000 0.461 141 L N 1.982 122.945 121.223 -0.433 0.000 2.370 141 L HA 0.633 4.973 4.340 -0.001 0.000 0.266 141 L C -1.677 174.948 176.870 -0.408 0.000 1.002 141 L CA -0.814 53.919 54.840 -0.178 0.000 0.818 141 L CB 2.011 44.109 42.059 0.065 0.000 1.325 141 L HN 0.600 nan 8.230 nan 0.000 0.418 142 Y N 1.037 121.389 120.300 0.088 0.000 2.402 142 Y HA 0.458 5.007 4.550 -0.001 0.000 0.325 142 Y C -0.744 175.204 175.900 0.079 0.000 1.009 142 Y CA -0.589 57.539 58.100 0.047 0.000 1.278 142 Y CB 1.091 39.531 38.460 -0.034 0.000 1.105 142 Y HN 0.290 nan 8.280 nan 0.000 0.476 143 Y N 4.680 125.013 120.300 0.054 0.000 2.335 143 Y HA 0.452 5.002 4.550 -0.001 0.000 0.323 143 Y C -2.007 173.920 175.900 0.046 0.000 1.224 143 Y CA -2.620 55.511 58.100 0.051 0.000 1.241 143 Y CB 0.793 39.283 38.460 0.049 0.000 1.235 143 Y HN 0.336 nan 8.280 nan 0.000 0.492 144 P HA 0.135 nan 4.420 nan 0.000 0.284 144 P C 0.278 177.656 177.300 0.130 0.000 1.292 144 P CA -0.405 62.756 63.100 0.103 0.000 0.800 144 P CB 0.959 32.696 31.700 0.061 0.000 1.188 145 M N 0.093 119.751 119.600 0.097 0.000 2.149 145 M HA -0.130 4.349 4.480 -0.001 0.000 0.261 145 M C 1.572 177.929 176.300 0.095 0.000 1.064 145 M CA 1.864 57.221 55.300 0.094 0.000 1.102 145 M CB -1.657 30.981 32.600 0.064 0.000 1.369 145 M HN 0.476 nan 8.290 nan 0.000 0.408 146 E N 0.094 120.344 120.200 0.083 0.000 2.465 146 E HA 0.124 4.474 4.350 -0.001 0.000 0.191 146 E C -0.204 176.448 176.600 0.087 0.000 1.053 146 E CA 0.096 56.539 56.400 0.072 0.000 0.869 146 E CB 0.028 29.758 29.700 0.051 0.000 0.977 146 E HN 0.305 nan 8.360 nan 0.000 0.483 147 L N 0.748 122.046 121.223 0.125 0.000 2.482 147 L HA 0.570 4.909 4.340 -0.001 0.000 0.269 147 L C -0.246 176.750 176.870 0.210 0.000 0.967 147 L CA -0.443 54.490 54.840 0.156 0.000 0.851 147 L CB 1.965 44.125 42.059 0.168 0.000 1.242 147 L HN 0.026 nan 8.230 nan 0.000 0.404 148 G N 3.652 112.540 108.800 0.147 0.000 2.527 148 G HA2 0.407 4.367 3.960 -0.001 0.000 0.248 148 G HA3 0.407 4.367 3.960 -0.001 0.000 0.248 148 G C -0.140 174.767 174.900 0.012 0.000 1.231 148 G CA -0.556 44.596 45.100 0.087 0.000 0.838 148 G HN 0.714 nan 8.290 nan 0.000 0.570 149 R N -0.815 119.555 120.500 -0.218 0.000 2.649 149 R HA 0.304 4.644 4.340 -0.001 0.000 0.270 149 R C -0.457 175.660 176.300 -0.305 0.000 1.105 149 R CA -0.671 55.095 56.100 -0.558 0.000 1.193 149 R CB 0.587 30.477 30.300 -0.683 0.000 1.120 149 R HN 0.318 nan 8.270 nan 0.000 0.561 150 L N 2.138 123.192 121.223 -0.281 0.000 2.272 150 L HA 0.153 4.493 4.340 -0.001 0.000 0.284 150 L C 0.449 177.152 176.870 -0.278 0.000 1.045 150 L CA 0.114 54.843 54.840 -0.186 0.000 0.842 150 L CB 1.508 43.527 42.059 -0.066 0.000 1.224 150 L HN 0.512 nan 8.230 nan 0.000 0.430 151 V N 3.360 123.045 119.914 -0.382 0.000 2.490 151 V HA -0.181 3.938 4.120 -0.001 0.000 0.250 151 V C 1.677 177.572 176.094 -0.333 0.000 1.061 151 V CA 1.677 63.665 62.300 -0.521 0.000 1.064 151 V CB -0.651 30.675 31.823 -0.828 0.000 0.670 151 V HN 0.751 nan 8.190 nan 0.000 0.461 152 D N 0.128 120.375 120.400 -0.255 0.000 2.158 152 D HA -0.226 4.414 4.640 -0.001 0.000 0.197 152 D C 2.170 178.354 176.300 -0.193 0.000 0.995 152 D CA 1.692 55.559 54.000 -0.222 0.000 0.846 152 D CB -0.060 40.681 40.800 -0.099 0.000 0.941 152 D HN 0.527 nan 8.370 nan 0.000 0.456 153 E N 0.982 121.106 120.200 -0.125 0.000 2.110 153 E HA -0.126 4.223 4.350 -0.001 0.000 0.193 153 E C 2.134 178.678 176.600 -0.094 0.000 0.988 153 E CA 0.707 57.066 56.400 -0.068 0.000 0.804 153 E CB -0.378 29.310 29.700 -0.021 0.000 0.745 153 E HN 0.332 nan 8.360 nan 0.000 0.458 154 I N -0.021 120.474 120.570 -0.126 0.000 2.315 154 I HA -0.228 3.942 4.170 -0.001 0.000 0.248 154 I C 2.217 178.247 176.117 -0.144 0.000 1.117 154 I CA 0.653 61.917 61.300 -0.060 0.000 1.404 154 I CB -0.199 37.819 38.000 0.030 0.000 1.071 154 I HN 0.147 nan 8.210 nan 0.000 0.419 155 L N 0.286 121.266 121.223 -0.405 0.000 2.046 155 L HA -0.205 4.135 4.340 -0.001 0.000 0.208 155 L C 2.790 179.307 176.870 -0.588 0.000 1.077 155 L CA 1.318 55.656 54.840 -0.837 0.000 0.747 155 L CB -0.533 40.592 42.059 -1.556 0.000 0.896 155 L HN 0.208 nan 8.230 nan 0.000 0.432 156 R N 0.528 120.857 120.500 -0.285 0.000 2.092 156 R HA -0.153 4.187 4.340 -0.001 0.000 0.231 156 R C 2.283 178.626 176.300 0.071 0.000 1.119 156 R CA 1.339 57.502 56.100 0.106 0.000 0.970 156 R CB -0.201 30.204 30.300 0.175 0.000 0.864 156 R HN 0.302 nan 8.270 nan 0.000 0.440 157 I N 0.660 121.231 120.570 0.002 0.000 2.142 157 I HA -0.291 3.879 4.170 -0.001 0.000 0.240 157 I C 2.467 178.580 176.117 -0.007 0.000 1.078 157 I CA 1.545 62.858 61.300 0.021 0.000 1.343 157 I CB -0.337 37.679 38.000 0.027 0.000 1.046 157 I HN 0.137 nan 8.210 nan 0.000 0.405 158 V N -0.494 119.384 119.914 -0.060 0.000 2.295 158 V HA -0.274 3.845 4.120 -0.001 0.000 0.246 158 V C 2.546 178.473 176.094 -0.279 0.000 1.049 158 V CA 2.075 64.270 62.300 -0.175 0.000 1.024 158 V CB -0.897 30.814 31.823 -0.186 0.000 0.648 158 V HN 0.293 nan 8.190 nan 0.000 0.447 159 K N 1.959 122.272 120.400 -0.145 0.000 2.009 159 K HA -0.046 4.274 4.320 -0.001 0.000 0.210 159 K C 2.184 178.749 176.600 -0.060 0.000 1.049 159 K CA 2.370 58.627 56.287 -0.050 0.000 0.929 159 K CB -1.281 31.352 32.500 0.222 0.000 0.714 159 K HN 0.579 nan 8.250 nan 0.000 0.440 160 A N 0.572 123.385 122.820 -0.011 0.000 1.933 160 A HA -0.097 4.223 4.320 -0.001 0.000 0.218 160 A C 2.333 179.822 177.584 -0.159 0.000 1.175 160 A CA 1.647 53.598 52.037 -0.144 0.000 0.628 160 A CB -0.692 18.270 19.000 -0.064 0.000 0.814 160 A HN 0.345 nan 8.150 nan 0.000 0.444 161 L N -0.818 120.359 121.223 -0.076 0.000 2.046 161 L HA -0.208 4.131 4.340 -0.001 0.000 0.208 161 L C 2.578 179.455 176.870 0.011 0.000 1.077 161 L CA 1.760 56.609 54.840 0.016 0.000 0.747 161 L CB -0.399 41.770 42.059 0.185 0.000 0.896 161 L HN 0.382 nan 8.230 nan 0.000 0.432 162 K N -0.130 120.172 120.400 -0.163 0.000 2.097 162 K HA -0.139 4.181 4.320 -0.001 0.000 0.205 162 K C 2.102 178.658 176.600 -0.073 0.000 1.050 162 K CA 0.996 57.194 56.287 -0.148 0.000 0.938 162 K CB -0.111 32.176 32.500 -0.355 0.000 0.718 162 K HN 0.239 nan 8.250 nan 0.000 0.442 163 L N 0.283 121.436 121.223 -0.116 0.000 1.994 163 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 163 L C 2.549 179.348 176.870 -0.119 0.000 1.071 163 L CA 1.549 56.316 54.840 -0.121 0.000 0.745 163 L CB -0.861 41.076 42.059 -0.204 0.000 0.892 163 L HN 0.375 nan 8.230 nan 0.000 0.431 164 G N -0.596 108.115 108.800 -0.149 0.000 2.440 164 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.218 164 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.218 164 G C 1.080 175.960 174.900 -0.033 0.000 1.154 164 G CA 0.953 45.987 45.100 -0.110 0.000 0.767 164 G HN 0.315 nan 8.290 nan 0.000 0.552 165 D N 0.816 121.224 120.400 0.014 0.000 2.092 165 D HA -0.142 4.498 4.640 -0.001 0.000 0.193 165 D C 3.030 179.353 176.300 0.039 0.000 0.994 165 D CA 1.862 55.895 54.000 0.056 0.000 0.828 165 D CB -0.459 40.424 40.800 0.137 0.000 0.963 165 D HN 0.463 nan 8.370 nan 0.000 0.450 166 S N -0.285 115.431 115.700 0.026 0.000 2.406 166 S HA -0.017 4.452 4.470 -0.001 0.000 0.228 166 S C 1.956 176.567 174.600 0.017 0.000 1.020 166 S CA 0.423 58.639 58.200 0.026 0.000 0.965 166 S CB -0.367 62.844 63.200 0.018 0.000 0.798 166 S HN 0.221 nan 8.310 nan 0.000 0.488 167 L N 0.431 121.655 121.223 0.001 0.000 2.607 167 L HA 0.339 4.679 4.340 -0.001 0.000 0.228 167 L C 0.020 176.895 176.870 0.009 0.000 1.123 167 L CA -0.229 54.615 54.840 0.006 0.000 0.890 167 L CB -0.465 41.593 42.059 -0.003 0.000 1.103 167 L HN 0.167 nan 8.230 nan 0.000 0.468 168 K N 1.153 121.556 120.400 0.005 0.000 3.257 168 K HA -0.166 4.154 4.320 -0.001 0.000 0.270 168 K C -0.445 176.147 176.600 -0.013 0.000 0.984 168 K CA 0.461 56.750 56.287 0.005 0.000 0.739 168 K CB -1.082 31.431 32.500 0.021 0.000 1.351 168 K HN 0.211 nan 8.250 nan 0.000 0.463 169 R N -0.416 120.062 120.500 -0.037 0.000 2.837 169 R HA 0.707 5.047 4.340 -0.001 0.000 0.271 169 R C -0.465 175.784 176.300 -0.086 0.000 0.993 169 R CA -0.559 55.505 56.100 -0.060 0.000 0.931 169 R CB 1.859 32.117 30.300 -0.069 0.000 1.206 169 R HN 0.225 nan 8.270 nan 0.000 0.474 170 A N 1.070 123.837 122.820 -0.089 0.000 2.295 170 A HA 0.646 4.965 4.320 -0.001 0.000 0.318 170 A C -0.513 176.979 177.584 -0.154 0.000 1.134 170 A CA -0.564 51.410 52.037 -0.105 0.000 0.827 170 A CB 1.102 20.051 19.000 -0.084 0.000 1.136 170 A HN 0.308 nan 8.150 nan 0.000 0.493 171 V N 3.775 123.583 119.914 -0.176 0.000 2.417 171 V HA 0.411 4.531 4.120 -0.001 0.000 0.291 171 V C -1.871 174.161 176.094 -0.104 0.000 1.024 171 V CA -1.159 60.986 62.300 -0.258 0.000 0.861 171 V CB 1.228 32.841 31.823 -0.349 0.000 0.985 171 V HN 0.941 nan 8.190 nan 0.000 0.436 172 P HA 0.304 nan 4.420 nan 0.000 0.274 172 P C -0.223 177.125 177.300 0.079 0.000 1.256 172 P CA -0.279 62.835 63.100 0.023 0.000 0.795 172 P CB 0.751 32.486 31.700 0.059 0.000 1.038 173 A N 1.061 123.911 122.820 0.049 0.000 2.555 173 A HA 0.021 4.340 4.320 -0.001 0.000 0.233 173 A C 0.797 178.436 177.584 0.090 0.000 1.060 173 A CA 0.634 52.705 52.037 0.057 0.000 0.759 173 A CB -0.914 18.106 19.000 0.032 0.000 0.995 173 A HN 0.749 nan 8.150 nan 0.000 0.506 174 D N -1.249 119.205 120.400 0.089 0.000 3.039 174 D HA -0.196 4.443 4.640 -0.001 0.000 0.222 174 D C -0.180 176.174 176.300 0.091 0.000 1.179 174 D CA 1.636 55.678 54.000 0.070 0.000 0.880 174 D CB -1.868 38.946 40.800 0.023 0.000 1.115 174 D HN 0.775 nan 8.370 nan 0.000 0.416 175 W N 2.849 124.134 121.300 -0.024 0.000 2.231 175 W HA 0.171 4.830 4.660 -0.001 0.000 0.341 175 W C -1.434 175.073 176.519 -0.021 0.000 1.298 175 W CA -0.847 56.482 57.345 -0.026 0.000 1.266 175 W CB 0.546 29.993 29.460 -0.021 0.000 1.172 175 W HN -0.127 nan 8.180 nan 0.000 0.568 176 P HA 0.029 nan 4.420 nan 0.000 0.256 176 P C -0.468 176.471 177.300 -0.602 0.000 1.384 176 P CA 0.522 62.711 63.100 -1.519 0.000 0.879 176 P CB 0.246 30.916 31.700 -1.717 0.000 1.403 177 N N 0.740 119.248 118.700 -0.321 0.000 2.538 177 N HA 0.048 4.788 4.740 -0.001 0.000 0.291 177 N C 0.103 175.554 175.510 -0.099 0.000 1.323 177 N CA -0.168 52.773 53.050 -0.182 0.000 0.934 177 N CB -0.259 38.142 38.487 -0.143 0.000 1.255 177 N HN 0.242 nan 8.380 nan 0.000 0.509 178 N N 1.115 119.772 118.700 -0.073 0.000 2.454 178 N HA -0.031 4.709 4.740 -0.001 0.000 0.260 178 N C 0.377 175.850 175.510 -0.063 0.000 1.218 178 N CA 0.382 53.414 53.050 -0.029 0.000 0.904 178 N CB 1.009 39.505 38.487 0.014 0.000 1.065 178 N HN 0.178 nan 8.380 nan 0.000 0.462 179 E N 2.889 123.062 120.200 -0.045 0.000 2.482 179 E HA -0.006 4.344 4.350 -0.001 0.000 0.196 179 E C 1.033 177.590 176.600 -0.073 0.000 1.047 179 E CA 0.593 56.962 56.400 -0.052 0.000 0.869 179 E CB 0.363 30.044 29.700 -0.031 0.000 0.836 179 E HN 0.661 nan 8.360 nan 0.000 0.520 180 I N 0.092 120.603 120.570 -0.098 0.000 2.899 180 I HA 0.011 4.181 4.170 -0.001 0.000 0.257 180 I C 1.917 177.844 176.117 -0.317 0.000 1.115 180 I CA 0.591 61.794 61.300 -0.160 0.000 1.451 180 I CB 0.210 38.142 38.000 -0.113 0.000 1.251 180 I HN 0.084 nan 8.210 nan 0.000 0.456 181 I N -1.825 118.496 120.570 -0.414 0.000 4.009 181 I HA 0.551 4.721 4.170 -0.001 0.000 0.331 181 I C 1.158 177.030 176.117 -0.407 0.000 1.462 181 I CA 0.008 60.831 61.300 -0.795 0.000 1.117 181 I CB 0.153 37.285 38.000 -1.447 0.000 1.091 181 I HN 0.273 nan 8.210 nan 0.000 0.410 182 G N 3.847 112.529 108.800 -0.197 0.000 2.602 182 G HA2 -0.398 3.562 3.960 -0.001 0.000 0.310 182 G HA3 -0.398 3.562 3.960 -0.001 0.000 0.310 182 G C 0.686 175.536 174.900 -0.084 0.000 1.183 182 G CA 0.885 45.917 45.100 -0.114 0.000 0.979 182 G HN 0.775 nan 8.290 nan 0.000 0.545 183 E N 1.828 122.005 120.200 -0.038 0.000 2.444 183 E HA 0.414 4.764 4.350 -0.001 0.000 0.191 183 E C 1.224 178.076 176.600 0.420 0.000 1.041 183 E CA 0.287 56.703 56.400 0.027 0.000 0.883 183 E CB -0.030 29.613 29.700 -0.095 0.000 1.024 183 E HN 0.910 nan 8.360 nan 0.000 0.470 184 G N 1.452 110.432 108.800 0.300 0.000 2.630 184 G HA2 0.306 4.266 3.960 -0.001 0.000 0.236 184 G HA3 0.306 4.266 3.960 -0.001 0.000 0.236 184 G C -0.414 174.697 174.900 0.351 0.000 1.248 184 G CA -0.240 45.110 45.100 0.417 0.000 0.844 184 G HN 0.157 nan 8.290 nan 0.000 0.588 185 L N 0.198 121.610 121.223 0.315 0.000 2.354 185 L HA 0.513 4.853 4.340 -0.001 0.000 0.264 185 L C -0.198 176.767 176.870 0.159 0.000 1.008 185 L CA -0.932 53.974 54.840 0.110 0.000 0.819 185 L CB 2.295 44.345 42.059 -0.016 0.000 1.339 185 L HN 0.340 nan 8.230 nan 0.000 0.420 186 I N 1.392 121.992 120.570 0.051 0.000 2.392 186 I HA 0.252 4.421 4.170 -0.001 0.000 0.295 186 I C -0.260 175.840 176.117 -0.029 0.000 0.985 186 I CA -0.773 60.562 61.300 0.057 0.000 1.221 186 I CB 1.984 39.969 38.000 -0.025 0.000 1.366 186 I HN 0.164 nan 8.210 nan 0.000 0.467 187 V N 7.941 127.802 119.914 -0.088 0.000 2.508 187 V HA 0.152 4.271 4.120 -0.001 0.000 0.281 187 V C -2.069 173.973 176.094 -0.087 0.000 1.041 187 V CA -1.499 60.693 62.300 -0.180 0.000 1.016 187 V CB 0.338 31.866 31.823 -0.492 0.000 0.984 187 V HN 0.600 nan 8.190 nan 0.000 0.478 188 P HA 0.123 nan 4.420 nan 0.000 0.264 188 P C -2.324 174.995 177.300 0.033 0.000 1.193 188 P CA -0.649 62.445 63.100 -0.010 0.000 0.763 188 P CB -0.173 31.526 31.700 -0.000 0.000 0.810 189 P HA 0.184 nan 4.420 nan 0.000 0.270 189 P C -2.525 174.904 177.300 0.215 0.000 1.223 189 P CA -1.336 61.864 63.100 0.167 0.000 0.785 189 P CB -0.711 31.104 31.700 0.191 0.000 0.923 190 P HA 0.110 nan 4.420 nan 0.000 0.271 190 P C 0.583 178.050 177.300 0.278 0.000 1.218 190 P CA 0.198 63.465 63.100 0.279 0.000 0.780 190 P CB 0.089 31.977 31.700 0.312 0.000 0.901 191 T N -3.463 111.182 114.554 0.152 0.000 3.091 191 T HA 0.235 4.585 4.350 -0.001 0.000 0.277 191 T C 0.346 175.073 174.700 0.046 0.000 0.996 191 T CA -0.183 61.985 62.100 0.114 0.000 0.897 191 T CB -0.552 68.366 68.868 0.082 0.000 1.109 191 T HN 0.528 nan 8.240 nan 0.000 0.534 192 T N -1.698 112.861 114.554 0.009 0.000 2.906 192 T HA 0.502 4.851 4.350 -0.001 0.000 0.295 192 T C 0.574 175.196 174.700 -0.131 0.000 1.075 192 T CA -0.784 61.288 62.100 -0.046 0.000 1.005 192 T CB 2.423 71.276 68.868 -0.025 0.000 1.136 192 T HN -0.019 nan 8.240 nan 0.000 0.498 193 E N 0.562 120.667 120.200 -0.159 0.000 2.077 193 E HA -0.166 4.184 4.350 -0.001 0.000 0.193 193 E C 1.163 177.661 176.600 -0.169 0.000 0.989 193 E CA 1.452 57.715 56.400 -0.229 0.000 0.800 193 E CB -0.059 29.542 29.700 -0.164 0.000 0.746 193 E HN 0.640 nan 8.360 nan 0.000 0.452 194 D N 0.719 121.062 120.400 -0.095 0.000 2.087 194 D HA -0.201 4.438 4.640 -0.001 0.000 0.192 194 D C 1.933 178.208 176.300 -0.041 0.000 0.993 194 D CA 1.042 55.008 54.000 -0.057 0.000 0.828 194 D CB -0.396 40.385 40.800 -0.031 0.000 0.968 194 D HN 0.125 nan 8.370 nan 0.000 0.448 195 Q N 0.106 119.892 119.800 -0.023 0.000 2.112 195 Q HA -0.221 4.119 4.340 -0.001 0.000 0.206 195 Q C 2.040 178.057 176.000 0.030 0.000 0.987 195 Q CA 1.825 57.639 55.803 0.018 0.000 0.858 195 Q CB -0.128 28.633 28.738 0.038 0.000 0.905 195 Q HN 0.234 nan 8.270 nan 0.000 0.420 196 A N 0.667 123.460 122.820 -0.045 0.000 1.883 196 A HA -0.229 4.091 4.320 -0.001 0.000 0.217 196 A C 2.020 179.598 177.584 -0.010 0.000 1.186 196 A CA 1.745 53.750 52.037 -0.053 0.000 0.624 196 A CB -0.429 18.226 19.000 -0.576 0.000 0.822 196 A HN 0.279 nan 8.150 nan 0.000 0.444 197 R N -0.143 120.314 120.500 -0.072 0.000 2.092 197 R HA 0.062 4.402 4.340 -0.001 0.000 0.231 197 R C 2.323 178.635 176.300 0.021 0.000 1.119 197 R CA 1.467 57.552 56.100 -0.026 0.000 0.970 197 R CB -0.847 29.425 30.300 -0.047 0.000 0.864 197 R HN 0.511 nan 8.270 nan 0.000 0.440 198 A N 0.349 123.184 122.820 0.024 0.000 1.929 198 A HA -0.109 4.210 4.320 -0.001 0.000 0.216 198 A C 2.146 179.769 177.584 0.065 0.000 1.176 198 A CA 1.356 53.414 52.037 0.036 0.000 0.628 198 A CB -0.383 18.635 19.000 0.031 0.000 0.816 198 A HN 0.242 nan 8.150 nan 0.000 0.444 199 R N -1.032 119.533 120.500 0.108 0.000 2.073 199 R HA -0.104 4.236 4.340 -0.001 0.000 0.234 199 R C 2.114 178.501 176.300 0.145 0.000 1.134 199 R CA 1.758 57.956 56.100 0.162 0.000 0.952 199 R CB -0.288 30.151 30.300 0.232 0.000 0.850 199 R HN 0.381 nan 8.270 nan 0.000 0.433 200 M N 0.584 120.270 119.600 0.143 0.000 2.080 200 M HA -0.193 4.286 4.480 -0.001 0.000 0.260 200 M C 1.891 178.229 176.300 0.062 0.000 1.068 200 M CA 1.848 57.218 55.300 0.116 0.000 1.109 200 M CB -0.802 31.876 32.600 0.129 0.000 1.342 200 M HN 0.254 nan 8.290 nan 0.000 0.405 201 E N 0.043 120.271 120.200 0.046 0.000 2.274 201 E HA -0.104 4.245 4.350 -0.001 0.000 0.194 201 E C 1.952 178.553 176.600 0.002 0.000 0.996 201 E CA 1.245 57.657 56.400 0.020 0.000 0.840 201 E CB -0.015 29.694 29.700 0.014 0.000 0.772 201 E HN 0.557 nan 8.360 nan 0.000 0.491 202 S N -0.334 115.366 115.700 0.001 0.000 2.447 202 S HA -0.050 4.419 4.470 -0.001 0.000 0.233 202 S C 1.856 176.412 174.600 -0.072 0.000 1.006 202 S CA 0.671 58.851 58.200 -0.034 0.000 0.957 202 S CB -0.306 62.871 63.200 -0.038 0.000 0.773 202 S HN 0.355 nan 8.310 nan 0.000 0.507 203 G N 1.037 109.798 108.800 -0.064 0.000 2.212 203 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.267 203 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.267 203 G C 0.674 175.470 174.900 -0.173 0.000 1.002 203 G CA 0.718 45.762 45.100 -0.092 0.000 0.729 203 G HN 0.575 nan 8.290 nan 0.000 0.517 204 Q N -1.705 117.926 119.800 -0.282 0.000 2.167 204 Q HA 0.026 4.366 4.340 -0.001 0.000 0.202 204 Q C 0.296 175.864 176.000 -0.721 0.000 0.970 204 Q CA 1.103 56.552 55.803 -0.590 0.000 0.855 204 Q CB 0.134 28.298 28.738 -0.956 0.000 0.911 204 Q HN 0.752 nan 8.270 nan 0.000 0.438 205 Y N -1.096 119.145 120.300 -0.098 0.000 2.576 205 Y HA 0.386 4.935 4.550 -0.001 0.000 0.346 205 Y C -0.205 175.540 175.900 -0.259 0.000 1.018 205 Y CA -1.294 56.706 58.100 -0.167 0.000 1.050 205 Y CB 1.188 39.589 38.460 -0.098 0.000 1.280 205 Y HN -0.235 nan 8.280 nan 0.000 0.474 206 R N 0.716 121.027 120.500 -0.314 0.000 2.679 206 R HA 0.352 4.692 4.340 -0.001 0.000 0.268 206 R C -1.067 175.039 176.300 -0.325 0.000 1.044 206 R CA 0.150 55.936 56.100 -0.523 0.000 1.105 206 R CB 0.491 30.066 30.300 -1.208 0.000 0.989 206 R HN 0.663 nan 8.270 nan 0.000 0.447 207 C N 4.902 124.107 119.300 -0.159 0.000 2.599 207 C HA 0.302 4.762 4.460 -0.001 0.000 0.354 207 C C 0.835 175.758 174.990 -0.113 0.000 1.092 207 C CA -0.666 58.313 59.018 -0.065 0.000 1.280 207 C CB 0.090 27.815 27.740 -0.026 0.000 1.829 207 C HN 0.988 nan 8.230 nan 0.000 0.454 208 L N 2.657 123.744 121.223 -0.226 0.000 2.307 208 L HA 0.342 4.681 4.340 -0.001 0.000 0.211 208 L C 0.717 177.371 176.870 -0.360 0.000 1.099 208 L CA 1.038 55.667 54.840 -0.353 0.000 0.816 208 L CB -0.019 41.626 42.059 -0.690 0.000 0.952 208 L HN 0.742 nan 8.230 nan 0.000 0.455 209 D N -2.558 117.577 120.400 -0.443 0.000 2.764 209 D HA 0.004 4.643 4.640 -0.001 0.000 0.293 209 D C -0.009 176.037 176.300 -0.424 0.000 1.287 209 D CA -0.575 53.137 54.000 -0.479 0.000 0.768 209 D CB 0.246 40.545 40.800 -0.835 0.000 1.288 209 D HN 0.038 nan 8.370 nan 0.000 0.426 210 W N 1.057 122.293 121.300 -0.107 0.000 2.421 210 W HA -0.023 4.637 4.660 -0.001 0.000 0.270 210 W C 1.154 177.726 176.519 0.089 0.000 1.233 210 W CA 0.589 57.955 57.345 0.034 0.000 1.226 210 W CB -0.835 28.696 29.460 0.118 0.000 1.121 210 W HN 0.524 nan 8.180 nan 0.000 0.579 211 W N -1.504 119.400 121.300 -0.660 0.000 3.290 211 W HA 0.329 4.988 4.660 -0.001 0.000 0.287 211 W C -0.316 176.114 176.519 -0.150 0.000 1.288 211 W CA -0.762 56.268 57.345 -0.524 0.000 1.725 211 W CB -1.500 27.314 29.460 -1.077 0.000 1.103 211 W HN -0.151 nan 8.180 nan 0.000 0.670 212 F N 2.388 121.938 119.950 -0.667 0.000 2.550 212 F HA 0.436 4.963 4.527 -0.001 0.000 0.348 212 F C -0.752 174.936 175.800 -0.187 0.000 1.219 212 F CA -0.443 57.277 58.000 -0.466 0.000 1.203 212 F CB 0.199 38.646 39.000 -0.923 0.000 1.436 212 F HN -0.334 nan 8.300 nan 0.000 0.541 213 C N 4.201 123.649 119.300 0.248 0.000 2.435 213 C HA 0.621 5.080 4.460 -0.001 0.000 0.333 213 C C -0.716 174.421 174.990 0.245 0.000 1.202 213 C CA -0.501 58.619 59.018 0.170 0.000 1.830 213 C CB 0.947 28.678 27.740 -0.015 0.000 2.326 213 C HN 0.881 nan 8.230 nan 0.000 0.507 214 W N 2.339 123.650 121.300 0.017 0.000 3.074 214 W HA 0.669 5.329 4.660 -0.001 0.000 0.332 214 W C -1.745 174.835 176.519 0.101 0.000 1.253 214 W CA -0.771 56.598 57.345 0.039 0.000 1.180 214 W CB 0.971 30.507 29.460 0.128 0.000 1.445 214 W HN 0.720 nan 8.180 nan 0.000 0.573 215 D N -0.399 120.181 120.400 0.301 0.000 2.825 215 D HA 0.409 5.048 4.640 -0.001 0.000 0.327 215 D C -0.793 175.680 176.300 0.289 0.000 1.277 215 D CA -0.417 53.656 54.000 0.121 0.000 0.950 215 D CB 1.149 42.043 40.800 0.157 0.000 1.438 215 D HN 0.298 nan 8.370 nan 0.000 0.526 216 T N -2.253 112.411 114.554 0.183 0.000 3.390 216 T HA 0.462 4.811 4.350 -0.001 0.000 0.351 216 T C -1.935 172.853 174.700 0.148 0.000 1.759 216 T CA -0.926 61.304 62.100 0.217 0.000 1.561 216 T CB 0.756 69.750 68.868 0.210 0.000 1.011 216 T HN 0.295 nan 8.240 nan 0.000 0.689 217 P HA 0.345 nan 4.420 nan 0.000 0.251 217 P C 0.495 177.854 177.300 0.098 0.000 1.223 217 P CA -0.113 63.049 63.100 0.102 0.000 0.796 217 P CB 0.141 31.895 31.700 0.091 0.000 1.068 218 A N 1.029 123.931 122.820 0.136 0.000 2.354 218 A HA 0.479 4.799 4.320 -0.001 0.000 0.269 218 A C 0.704 178.358 177.584 0.117 0.000 1.109 218 A CA -0.241 51.879 52.037 0.139 0.000 0.800 218 A CB 0.159 19.305 19.000 0.243 0.000 1.045 218 A HN 0.273 nan 8.150 nan 0.000 0.489 219 S N 1.665 117.416 115.700 0.084 0.000 2.579 219 S HA 0.137 4.606 4.470 -0.001 0.000 0.275 219 S C 1.175 175.803 174.600 0.048 0.000 1.345 219 S CA 0.154 58.386 58.200 0.054 0.000 1.031 219 S CB 0.634 63.854 63.200 0.034 0.000 0.892 219 S HN 0.832 nan 8.310 nan 0.000 0.529 220 R N 0.906 121.419 120.500 0.022 0.000 2.103 220 R HA -0.180 4.160 4.340 -0.001 0.000 0.242 220 R C 1.075 177.361 176.300 -0.024 0.000 1.142 220 R CA 2.281 58.377 56.100 -0.005 0.000 0.960 220 R CB -0.580 29.712 30.300 -0.013 0.000 0.858 220 R HN 0.798 nan 8.270 nan 0.000 0.439 221 D N 0.312 120.703 120.400 -0.016 0.000 2.084 221 D HA -0.147 4.493 4.640 -0.001 0.000 0.194 221 D C 1.494 177.772 176.300 -0.038 0.000 0.990 221 D CA 1.409 55.390 54.000 -0.032 0.000 0.826 221 D CB -0.361 40.427 40.800 -0.020 0.000 0.971 221 D HN 0.246 nan 8.370 nan 0.000 0.453 222 D N -0.118 120.285 120.400 0.005 0.000 2.144 222 D HA -0.097 4.543 4.640 -0.001 0.000 0.199 222 D C 2.258 178.588 176.300 0.050 0.000 0.984 222 D CA 0.455 54.480 54.000 0.042 0.000 0.834 222 D CB -0.193 40.666 40.800 0.099 0.000 0.955 222 D HN 0.083 nan 8.370 nan 0.000 0.465 223 V N 1.366 121.295 119.914 0.026 0.000 2.295 223 V HA -0.213 3.907 4.120 -0.001 0.000 0.246 223 V C 2.301 178.249 176.094 -0.244 0.000 1.049 223 V CA 1.637 63.862 62.300 -0.125 0.000 1.024 223 V CB -0.436 31.328 31.823 -0.099 0.000 0.648 223 V HN 0.190 nan 8.190 nan 0.000 0.447 224 E N -0.207 119.888 120.200 -0.176 0.000 2.106 224 E HA -0.251 4.099 4.350 -0.001 0.000 0.192 224 E C 2.225 178.664 176.600 -0.269 0.000 0.984 224 E CA 1.182 57.462 56.400 -0.200 0.000 0.806 224 E CB -0.102 29.515 29.700 -0.139 0.000 0.750 224 E HN 0.726 nan 8.360 nan 0.000 0.458 225 E N 1.081 121.118 120.200 -0.271 0.000 2.038 225 E HA -0.247 4.102 4.350 -0.001 0.000 0.195 225 E C 2.066 178.179 176.600 -0.812 0.000 1.000 225 E CA 1.289 57.434 56.400 -0.426 0.000 0.803 225 E CB -0.100 29.434 29.700 -0.278 0.000 0.750 225 E HN 0.206 nan 8.360 nan 0.000 0.448 226 A N 1.184 123.665 122.820 -0.566 0.000 1.902 226 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 226 A C 2.245 179.565 177.584 -0.441 0.000 1.181 226 A CA 1.590 53.330 52.037 -0.495 0.000 0.623 226 A CB -0.576 18.373 19.000 -0.084 0.000 0.818 226 A HN 0.252 nan 8.150 nan 0.000 0.443 227 R N -0.525 119.729 120.500 -0.411 0.000 2.115 227 R HA -0.115 4.224 4.340 -0.001 0.000 0.230 227 R C 2.418 178.571 176.300 -0.244 0.000 1.111 227 R CA 1.406 57.326 56.100 -0.301 0.000 0.976 227 R CB -0.239 29.891 30.300 -0.283 0.000 0.870 227 R HN 0.598 nan 8.270 nan 0.000 0.445 228 R N -0.395 119.913 120.500 -0.320 0.000 2.096 228 R HA -0.177 4.162 4.340 -0.001 0.000 0.235 228 R C 1.670 177.898 176.300 -0.120 0.000 1.127 228 R CA 1.723 57.685 56.100 -0.230 0.000 0.968 228 R CB -0.408 29.733 30.300 -0.264 0.000 0.861 228 R HN 0.382 nan 8.270 nan 0.000 0.440 229 Y N 0.716 120.951 120.300 -0.108 0.000 2.128 229 Y HA -0.258 4.291 4.550 -0.001 0.000 0.284 229 Y C 2.332 178.174 175.900 -0.097 0.000 1.154 229 Y CA 0.914 58.946 58.100 -0.114 0.000 1.149 229 Y CB -0.167 38.219 38.460 -0.125 0.000 0.976 229 Y HN 0.059 nan 8.280 nan 0.000 0.505 230 L N -0.216 121.047 121.223 0.067 0.000 2.109 230 L HA -0.177 4.163 4.340 -0.001 0.000 0.207 230 L C 2.629 179.489 176.870 -0.017 0.000 1.086 230 L CA 1.131 55.977 54.840 0.009 0.000 0.760 230 L CB -0.517 41.530 42.059 -0.021 0.000 0.910 230 L HN 0.156 nan 8.230 nan 0.000 0.437 231 R N 0.860 121.335 120.500 -0.040 0.000 2.083 231 R HA -0.239 4.100 4.340 -0.001 0.000 0.237 231 R C 2.478 178.763 176.300 -0.025 0.000 1.137 231 R CA 1.906 57.981 56.100 -0.043 0.000 0.951 231 R CB -0.225 30.037 30.300 -0.063 0.000 0.851 231 R HN 0.218 nan 8.270 nan 0.000 0.434 232 R N 0.107 120.598 120.500 -0.014 0.000 2.081 232 R HA -0.114 4.225 4.340 -0.001 0.000 0.235 232 R C 2.126 178.419 176.300 -0.011 0.000 1.131 232 R CA 1.665 57.761 56.100 -0.007 0.000 0.960 232 R CB -0.416 29.888 30.300 0.007 0.000 0.856 232 R HN 0.337 nan 8.270 nan 0.000 0.436 233 A N 0.419 123.232 122.820 -0.011 0.000 1.978 233 A HA -0.080 4.239 4.320 -0.001 0.000 0.220 233 A C 2.249 179.824 177.584 -0.015 0.000 1.170 233 A CA 1.701 53.726 52.037 -0.020 0.000 0.636 233 A CB -0.615 18.373 19.000 -0.020 0.000 0.810 233 A HN 0.566 nan 8.150 nan 0.000 0.448 234 A N -0.531 122.281 122.820 -0.014 0.000 2.132 234 A HA 0.179 4.498 4.320 -0.001 0.000 0.213 234 A C 0.743 178.321 177.584 -0.010 0.000 1.154 234 A CA 0.022 52.051 52.037 -0.012 0.000 0.753 234 A CB -0.100 18.890 19.000 -0.017 0.000 0.826 234 A HN 0.593 nan 8.150 nan 0.000 0.469 235 E N 1.069 121.263 120.200 -0.011 0.000 2.344 235 E HA 0.153 4.502 4.350 -0.001 0.000 0.270 235 E C -0.104 176.495 176.600 -0.001 0.000 1.021 235 E CA -0.300 56.096 56.400 -0.007 0.000 0.887 235 E CB 0.761 30.456 29.700 -0.008 0.000 0.997 235 E HN 0.204 nan 8.360 nan 0.000 0.429 236 K N 4.445 124.846 120.400 0.003 0.000 2.379 236 K HA 0.124 4.443 4.320 -0.001 0.000 0.284 236 K C -2.207 174.400 176.600 0.013 0.000 1.044 236 K CA -1.496 54.797 56.287 0.010 0.000 0.974 236 K CB 0.311 32.818 32.500 0.012 0.000 0.962 236 K HN 0.244 nan 8.250 nan 0.000 0.474 237 P HA 0.015 nan 4.420 nan 0.000 0.269 237 P C -0.183 177.129 177.300 0.021 0.000 1.209 237 P CA -0.104 63.008 63.100 0.021 0.000 0.776 237 P CB 0.905 32.624 31.700 0.031 0.000 0.876 238 A N 2.336 125.164 122.820 0.013 0.000 1.970 238 A HA -0.029 4.290 4.320 -0.001 0.000 0.216 238 A C 0.891 178.481 177.584 0.009 0.000 1.170 238 A CA 1.338 53.381 52.037 0.009 0.000 0.645 238 A CB -0.410 18.592 19.000 0.003 0.000 0.816 238 A HN 0.568 nan 8.150 nan 0.000 0.447 239 K N -0.239 120.167 120.400 0.010 0.000 2.535 239 K HA 0.557 4.877 4.320 -0.001 0.000 0.250 239 K C -1.485 175.124 176.600 0.014 0.000 0.948 239 K CA -0.539 55.748 56.287 0.000 0.000 0.796 239 K CB 1.074 33.565 32.500 -0.016 0.000 1.216 239 K HN 0.172 nan 8.250 nan 0.000 0.432 240 L N 6.187 127.425 121.223 0.026 0.000 2.331 240 L HA 0.204 4.544 4.340 -0.001 0.000 0.278 240 L C 1.239 178.126 176.870 0.027 0.000 1.106 240 L CA -0.433 54.460 54.840 0.088 0.000 0.824 240 L CB 0.764 42.975 42.059 0.254 0.000 1.142 240 L HN 0.780 nan 8.230 nan 0.000 0.443 241 L N 2.912 124.184 121.223 0.081 0.000 2.265 241 L HA -0.246 4.093 4.340 -0.001 0.000 0.215 241 L C 2.176 179.081 176.870 0.058 0.000 1.117 241 L CA 1.234 56.105 54.840 0.050 0.000 0.782 241 L CB -0.465 41.636 42.059 0.069 0.000 0.914 241 L HN 0.734 nan 8.230 nan 0.000 0.441 242 Y N -0.323 120.001 120.300 0.041 0.000 2.352 242 Y HA -0.125 4.425 4.550 -0.001 0.000 0.292 242 Y C 2.050 177.970 175.900 0.034 0.000 1.136 242 Y CA 0.737 58.866 58.100 0.048 0.000 1.227 242 Y CB -0.552 37.944 38.460 0.060 0.000 0.991 242 Y HN 0.163 nan 8.280 nan 0.000 0.545 243 E N 1.384 121.013 120.200 -0.951 0.000 2.001 243 E HA -0.166 4.183 4.350 -0.001 0.000 0.195 243 E C 0.825 177.234 176.600 -0.317 0.000 1.002 243 E CA 1.462 57.383 56.400 -0.798 0.000 0.819 243 E CB -0.203 29.142 29.700 -0.591 0.000 0.769 243 E HN 0.776 nan 8.360 nan 0.000 0.454 244 E N 0.000 120.078 120.200 -0.203 0.000 2.725 244 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 244 E CA 0.000 56.331 56.400 -0.114 0.000 0.976 244 E CB 0.000 29.649 29.700 -0.086 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440