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 3a2v_1_G DATA FIRST_RESID 2 DATA SEQUENCE PGSIPLIGER FPEMEVTTDH GVIKLPDHYV SQGKWFVLFS HPADFTPVCT DATA SEQUENCE TEFVSFARRY EDFQRLGVDL IGLSVDSVFS HIKWKEWIER HIGVRIPFPI DATA SEQUENCE IADPQGTVAR RLGLLHAESA THTVRGVFIV DARGVIRTML YYPMELGRLV DATA SEQUENCE DEILRIVKAL KLGDSLKRAV PADWPNNEII GEGLIVPPPT TEDQARARME DATA SEQUENCE SGQYRSLDWW 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 0.000 177.231 177.300 -0.115 0.000 1.155 2 P CA 0.000 63.049 63.100 -0.085 0.000 0.800 2 P CB 0.000 31.654 31.700 -0.076 0.000 0.726 3 G N -0.366 108.348 108.800 -0.144 0.000 2.746 3 G HA2 0.505 4.465 3.960 -0.000 0.000 0.297 3 G HA3 0.505 4.465 3.960 -0.000 0.000 0.297 3 G C -1.358 173.470 174.900 -0.119 0.000 1.426 3 G CA -0.344 44.663 45.100 -0.156 0.000 0.989 3 G HN 0.017 nan 8.290 nan 0.000 0.520 4 S N 0.202 115.858 115.700 -0.074 0.000 2.537 4 S HA 0.709 5.179 4.470 -0.000 0.000 0.275 4 S C 0.233 174.825 174.600 -0.012 0.000 1.272 4 S CA -0.605 57.572 58.200 -0.040 0.000 1.050 4 S CB 0.015 63.200 63.200 -0.025 0.000 0.961 4 S HN 0.880 nan 8.310 nan 0.000 0.496 5 I N 2.089 122.671 120.570 0.019 0.000 2.828 5 I HA 0.715 4.885 4.170 -0.000 0.000 0.302 5 I C -2.619 173.561 176.117 0.106 0.000 1.101 5 I CA -2.743 58.621 61.300 0.107 0.000 1.031 5 I CB 1.978 40.076 38.000 0.163 0.000 1.231 5 I HN 0.388 nan 8.210 nan 0.000 0.427 6 P HA 0.378 nan 4.420 nan 0.000 0.273 6 P C -1.148 176.243 177.300 0.151 0.000 1.250 6 P CA -0.214 62.941 63.100 0.092 0.000 0.793 6 P CB 0.994 32.710 31.700 0.027 0.000 1.011 7 L N 0.196 121.480 121.223 0.102 0.000 2.354 7 L HA 0.481 4.821 4.340 -0.000 0.000 0.264 7 L C 0.643 177.566 176.870 0.089 0.000 1.008 7 L CA -1.403 53.495 54.840 0.097 0.000 0.819 7 L CB 1.529 43.623 42.059 0.058 0.000 1.339 7 L HN 0.251 nan 8.230 nan 0.000 0.420 8 I N 1.591 122.208 120.570 0.079 0.000 2.775 8 I HA 0.029 4.199 4.170 -0.000 0.000 0.290 8 I C 1.347 177.486 176.117 0.036 0.000 1.203 8 I CA 1.463 62.797 61.300 0.057 0.000 1.433 8 I CB 0.389 38.415 38.000 0.043 0.000 1.354 8 I HN 0.984 nan 8.210 nan 0.000 0.579 9 G N 4.093 112.907 108.800 0.023 0.000 2.241 9 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.244 9 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.244 9 G C 0.169 175.076 174.900 0.012 0.000 0.998 9 G CA -0.313 44.793 45.100 0.010 0.000 0.621 9 G HN 0.641 nan 8.290 nan 0.000 0.519 10 E N 0.649 120.864 120.200 0.025 0.000 2.343 10 E HA 0.438 4.788 4.350 -0.000 0.000 0.269 10 E C 0.676 177.295 176.600 0.032 0.000 1.047 10 E CA -0.787 55.627 56.400 0.023 0.000 0.874 10 E CB 0.961 30.674 29.700 0.021 0.000 1.033 10 E HN 0.364 nan 8.360 nan 0.000 0.409 11 R N 2.190 122.709 120.500 0.032 0.000 2.623 11 R HA -0.003 4.337 4.340 -0.000 0.000 0.271 11 R C -0.473 175.883 176.300 0.094 0.000 1.043 11 R CA -0.199 55.939 56.100 0.063 0.000 1.083 11 R CB 0.278 30.611 30.300 0.056 0.000 0.974 11 R HN 0.441 nan 8.270 nan 0.000 0.436 12 F N 6.568 126.522 119.950 0.007 0.000 2.607 12 F HA 0.148 4.675 4.527 -0.000 0.000 0.374 12 F C -1.732 174.082 175.800 0.023 0.000 1.104 12 F CA -1.524 56.486 58.000 0.016 0.000 1.296 12 F CB 0.479 39.516 39.000 0.062 0.000 1.085 12 F HN 0.517 nan 8.300 nan 0.000 0.584 13 P HA -0.066 nan 4.420 nan 0.000 0.261 13 P C -1.119 176.140 177.300 -0.069 0.000 1.183 13 P CA 0.218 63.140 63.100 -0.296 0.000 0.761 13 P CB 0.394 31.835 31.700 -0.433 0.000 0.785 14 E N 4.244 124.459 120.200 0.024 0.000 2.324 14 E HA 0.297 4.647 4.350 -0.000 0.000 0.271 14 E C -0.288 176.344 176.600 0.054 0.000 1.028 14 E CA 0.003 56.454 56.400 0.085 0.000 0.890 14 E CB 0.002 29.736 29.700 0.057 0.000 1.004 14 E HN 0.356 nan 8.360 nan 0.000 0.431 15 M N 1.652 121.306 119.600 0.089 0.000 2.490 15 M HA 0.413 4.893 4.480 -0.000 0.000 0.286 15 M C -1.258 175.072 176.300 0.050 0.000 1.185 15 M CA -0.907 54.427 55.300 0.057 0.000 0.912 15 M CB 1.814 34.448 32.600 0.055 0.000 1.744 15 M HN 0.252 nan 8.290 nan 0.000 0.494 16 E N 2.109 122.321 120.200 0.020 0.000 2.197 16 E HA 0.666 5.016 4.350 -0.000 0.000 0.281 16 E C -1.288 175.309 176.600 -0.005 0.000 0.995 16 E CA -0.875 55.525 56.400 0.000 0.000 0.808 16 E CB 1.871 31.567 29.700 -0.006 0.000 1.093 16 E HN 0.650 nan 8.360 nan 0.000 0.394 17 V N 0.974 120.875 119.914 -0.022 0.000 2.823 17 V HA 0.585 4.705 4.120 -0.000 0.000 0.312 17 V C -0.369 175.699 176.094 -0.043 0.000 1.072 17 V CA -0.756 61.531 62.300 -0.023 0.000 0.937 17 V CB 1.930 33.747 31.823 -0.010 0.000 1.013 17 V HN 0.575 nan 8.190 nan 0.000 0.430 18 T N 3.831 118.365 114.554 -0.034 0.000 2.744 18 T HA 0.621 4.971 4.350 -0.000 0.000 0.291 18 T C 0.324 175.006 174.700 -0.030 0.000 0.957 18 T CA 0.267 62.342 62.100 -0.041 0.000 1.002 18 T CB 0.789 69.628 68.868 -0.047 0.000 0.919 18 T HN 1.248 nan 8.240 nan 0.000 0.468 19 T N -0.822 113.711 114.554 -0.035 0.000 2.940 19 T HA 0.376 4.726 4.350 -0.000 0.000 0.288 19 T C 0.803 175.513 174.700 0.015 0.000 1.045 19 T CA -0.895 61.199 62.100 -0.010 0.000 1.018 19 T CB 1.354 70.183 68.868 -0.065 0.000 1.151 19 T HN 0.429 nan 8.240 nan 0.000 0.529 20 D N -1.209 119.227 120.400 0.060 0.000 2.378 20 D HA -0.069 4.570 4.640 -0.000 0.000 0.227 20 D C 1.006 177.433 176.300 0.212 0.000 1.012 20 D CA 0.802 54.860 54.000 0.097 0.000 0.905 20 D CB -0.617 40.265 40.800 0.136 0.000 0.895 20 D HN 0.851 nan 8.370 nan 0.000 0.532 21 H N -1.071 117.983 119.070 -0.026 0.000 2.705 21 H HA 0.432 4.988 4.556 -0.000 0.000 0.269 21 H C 0.911 176.213 175.328 -0.044 0.000 0.998 21 H CA -0.150 55.881 56.048 -0.029 0.000 1.193 21 H CB 1.130 30.880 29.762 -0.020 0.000 1.485 21 H HN 0.292 nan 8.280 nan 0.000 0.521 22 G N 0.570 109.406 108.800 0.059 0.000 0.000 22 G HA2 -0.117 3.842 3.960 -0.000 0.000 0.000 22 G HA3 -0.117 3.842 3.960 -0.000 0.000 0.000 22 G C -1.329 173.544 174.900 -0.045 0.000 0.000 22 G CA -0.792 44.306 45.100 -0.003 0.000 0.000 22 G HN 0.030 nan 8.290 nan 0.000 0.000 23 V N 1.025 120.907 119.914 -0.053 0.000 2.530 23 V HA 0.610 4.730 4.120 -0.000 0.000 0.282 23 V C 0.949 176.976 176.094 -0.113 0.000 1.048 23 V CA 0.543 62.801 62.300 -0.069 0.000 0.997 23 V CB 0.502 32.298 31.823 -0.044 0.000 0.987 23 V HN 1.032 nan 8.190 nan 0.000 0.477 24 I N 1.512 121.987 120.570 -0.159 0.000 3.074 24 I HA 0.684 4.853 4.170 -0.000 0.000 0.310 24 I C -0.734 175.296 176.117 -0.143 0.000 1.153 24 I CA -1.170 59.989 61.300 -0.235 0.000 0.993 24 I CB 2.268 39.913 38.000 -0.590 0.000 1.237 24 I HN 0.440 nan 8.210 nan 0.000 0.443 25 K N 3.802 124.144 120.400 -0.098 0.000 2.185 25 K HA 0.649 4.969 4.320 -0.000 0.000 0.269 25 K C -1.555 175.027 176.600 -0.030 0.000 0.987 25 K CA -0.614 55.653 56.287 -0.034 0.000 0.865 25 K CB 1.364 33.863 32.500 -0.001 0.000 1.090 25 K HN 0.681 nan 8.250 nan 0.000 0.450 26 L N 6.296 127.534 121.223 0.024 0.000 2.325 26 L HA 0.415 4.755 4.340 -0.000 0.000 0.278 26 L C -1.531 175.472 176.870 0.222 0.000 1.023 26 L CA -2.068 52.810 54.840 0.064 0.000 0.811 26 L CB 1.906 44.022 42.059 0.094 0.000 1.249 26 L HN 0.625 nan 8.230 nan 0.000 0.431 27 P HA 0.015 nan 4.420 nan 0.000 0.249 27 P C 0.257 177.644 177.300 0.144 0.000 1.229 27 P CA 0.264 63.498 63.100 0.224 0.000 0.788 27 P CB 0.359 32.288 31.700 0.381 0.000 1.072 28 D N -0.147 120.307 120.400 0.090 0.000 2.149 28 D HA -0.232 4.408 4.640 -0.000 0.000 0.194 28 D C 1.879 178.167 176.300 -0.019 0.000 1.001 28 D CA 1.389 55.415 54.000 0.044 0.000 0.849 28 D CB -1.133 39.686 40.800 0.032 0.000 0.939 28 D HN 0.327 nan 8.370 nan 0.000 0.449 29 H N -1.153 117.790 119.070 -0.213 0.000 2.353 29 H HA -0.190 4.366 4.556 -0.000 0.000 0.298 29 H C 1.465 176.508 175.328 -0.475 0.000 1.103 29 H CA 1.774 57.574 56.048 -0.413 0.000 1.293 29 H CB -0.164 29.193 29.762 -0.675 0.000 1.372 29 H HN 0.321 nan 8.280 nan 0.000 0.501 30 Y N -1.801 118.446 120.300 -0.089 0.000 2.347 30 Y HA -0.003 4.547 4.550 -0.000 0.000 0.294 30 Y C 2.665 178.575 175.900 0.016 0.000 1.117 30 Y CA 0.602 58.671 58.100 -0.052 0.000 1.184 30 Y CB -0.054 38.412 38.460 0.011 0.000 1.047 30 Y HN 0.021 nan 8.280 nan 0.000 0.546 31 V N 0.138 120.155 119.914 0.172 0.000 2.332 31 V HA -0.327 3.792 4.120 -0.000 0.000 0.248 31 V C 2.448 178.572 176.094 0.050 0.000 1.055 31 V CA 2.319 64.685 62.300 0.111 0.000 1.038 31 V CB -1.029 30.849 31.823 0.091 0.000 0.651 31 V HN 0.586 nan 8.190 nan 0.000 0.450 32 S N 0.037 115.736 115.700 -0.002 0.000 2.442 32 S HA -0.240 4.230 4.470 -0.000 0.000 0.236 32 S C 1.682 176.262 174.600 -0.034 0.000 1.007 32 S CA 1.403 59.586 58.200 -0.030 0.000 0.965 32 S CB -0.411 62.749 63.200 -0.067 0.000 0.773 32 S HN 0.771 nan 8.310 nan 0.000 0.504 33 Q N 0.430 120.208 119.800 -0.037 0.000 2.360 33 Q HA 0.339 4.679 4.340 -0.000 0.000 0.202 33 Q C 1.200 177.236 176.000 0.059 0.000 0.915 33 Q CA 0.170 55.967 55.803 -0.010 0.000 0.943 33 Q CB 0.101 28.817 28.738 -0.037 0.000 1.064 33 Q HN 0.731 nan 8.270 nan 0.000 0.511 34 G N 1.730 110.580 108.800 0.083 0.000 2.179 34 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.257 34 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.257 34 G C -0.209 174.809 174.900 0.196 0.000 1.010 34 G CA 0.268 45.440 45.100 0.121 0.000 0.736 34 G HN 0.103 nan 8.290 nan 0.000 0.513 35 K N -0.842 119.699 120.400 0.235 0.000 2.164 35 K HA 0.621 4.941 4.320 -0.000 0.000 0.258 35 K C 0.069 176.910 176.600 0.403 0.000 0.951 35 K CA -0.771 55.710 56.287 0.325 0.000 0.844 35 K CB 0.597 33.295 32.500 0.329 0.000 1.099 35 K HN 0.200 nan 8.250 nan 0.000 0.435 36 W N 3.616 124.979 121.300 0.104 0.000 2.161 36 W HA 0.342 5.002 4.660 -0.000 0.000 0.344 36 W C 0.085 176.636 176.519 0.052 0.000 1.262 36 W CA -0.147 57.226 57.345 0.045 0.000 1.270 36 W CB 0.137 29.593 29.460 -0.007 0.000 1.126 36 W HN 0.443 nan 8.180 nan 0.000 0.598 37 F N -0.896 119.026 119.950 -0.048 0.000 2.599 37 F HA 0.774 5.301 4.527 -0.000 0.000 0.311 37 F C -1.342 174.349 175.800 -0.182 0.000 1.076 37 F CA -1.717 56.100 58.000 -0.304 0.000 0.937 37 F CB 0.745 39.209 39.000 -0.894 0.000 1.282 37 F HN -0.077 nan 8.300 nan 0.000 0.460 38 V N 3.893 123.759 119.914 -0.081 0.000 2.328 38 V HA 0.369 4.489 4.120 -0.000 0.000 0.278 38 V C -0.480 175.610 176.094 -0.007 0.000 1.021 38 V CA -0.605 61.637 62.300 -0.097 0.000 0.838 38 V CB 1.305 33.020 31.823 -0.181 0.000 0.999 38 V HN 0.834 nan 8.190 nan 0.000 0.447 39 L N 7.601 128.885 121.223 0.103 0.000 2.272 39 L HA 0.736 5.075 4.340 -0.000 0.000 0.289 39 L C -0.673 176.353 176.870 0.260 0.000 1.032 39 L CA -0.252 54.684 54.840 0.159 0.000 0.810 39 L CB 0.652 42.838 42.059 0.212 0.000 1.205 39 L HN 0.672 nan 8.230 nan 0.000 0.422 40 F N 2.647 122.560 119.950 -0.062 0.000 2.593 40 F HA 0.881 5.408 4.527 -0.000 0.000 0.320 40 F C -0.512 175.345 175.800 0.094 0.000 1.060 40 F CA -0.670 57.318 58.000 -0.020 0.000 0.940 40 F CB 1.498 40.358 39.000 -0.233 0.000 1.268 40 F HN 0.438 nan 8.300 nan 0.000 0.475 41 S N 0.470 116.300 115.700 0.216 0.000 2.638 41 S HA 0.759 5.229 4.470 -0.000 0.000 0.302 41 S C -1.420 173.390 174.600 0.349 0.000 1.096 41 S CA -0.567 57.733 58.200 0.166 0.000 0.953 41 S CB 1.762 65.076 63.200 0.189 0.000 1.107 41 S HN 1.204 nan 8.310 nan 0.000 0.503 42 H N -1.221 117.979 119.070 0.216 0.000 3.012 42 H HA 0.499 5.055 4.556 -0.000 0.000 0.367 42 H C -2.981 172.460 175.328 0.188 0.000 1.211 42 H CA -1.875 54.336 56.048 0.272 0.000 1.139 42 H CB 0.880 30.905 29.762 0.439 0.000 1.838 42 H HN 0.398 nan 8.280 nan 0.000 0.550 43 P HA 0.030 nan 4.420 nan 0.000 0.216 43 P C 0.144 177.498 177.300 0.090 0.000 1.153 43 P CA 1.559 64.723 63.100 0.106 0.000 0.848 43 P CB 0.437 32.194 31.700 0.095 0.000 0.787 44 A N -0.557 122.297 122.820 0.057 0.000 2.513 44 A HA 0.403 4.722 4.320 -0.000 0.000 0.296 44 A C -1.188 176.248 177.584 -0.247 0.000 1.052 44 A CA -0.658 51.359 52.037 -0.033 0.000 0.714 44 A CB 0.678 19.643 19.000 -0.059 0.000 1.279 44 A HN -0.164 nan 8.150 nan 0.000 0.397 45 D N 0.576 120.681 120.400 -0.490 0.000 2.443 45 D HA 0.314 4.954 4.640 -0.000 0.000 0.234 45 D C 0.478 176.167 176.300 -1.019 0.000 1.172 45 D CA 0.986 54.118 54.000 -1.447 0.000 0.878 45 D CB -0.213 40.044 40.800 -0.904 0.000 1.204 45 D HN 0.591 nan 8.370 nan 0.000 0.453 46 F N -1.958 117.079 119.950 -1.520 0.000 3.074 46 F HA -0.269 4.258 4.527 -0.000 0.000 0.289 46 F C 0.684 176.242 175.800 -0.403 0.000 0.863 46 F CA 0.767 58.362 58.000 -0.675 0.000 1.121 46 F CB -1.888 36.836 39.000 -0.460 0.000 1.169 46 F HN 0.326 nan 8.300 nan 0.000 0.570 47 T N -2.986 111.427 114.554 -0.235 0.000 2.908 47 T HA 0.576 4.926 4.350 -0.000 0.000 0.290 47 T C -1.467 173.251 174.700 0.030 0.000 1.034 47 T CA -1.559 60.493 62.100 -0.080 0.000 1.010 47 T CB 2.927 71.749 68.868 -0.077 0.000 1.068 47 T HN -0.204 nan 8.240 nan 0.000 0.481 48 P HA 0.016 nan 4.420 nan 0.000 0.217 48 P C 1.684 179.068 177.300 0.140 0.000 1.154 48 P CA 0.443 63.597 63.100 0.091 0.000 0.841 48 P CB -0.087 31.648 31.700 0.057 0.000 0.788 49 V N 0.524 120.515 119.914 0.128 0.000 2.358 49 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 49 V C 2.904 179.137 176.094 0.231 0.000 1.047 49 V CA 1.974 64.365 62.300 0.150 0.000 1.035 49 V CB -1.577 30.323 31.823 0.128 0.000 0.658 49 V HN 0.153 nan 8.190 nan 0.000 0.452 50 C N -0.178 119.289 119.300 0.277 0.000 2.413 50 C HA -0.199 4.260 4.460 -0.000 0.000 0.276 50 C C 2.976 178.310 174.990 0.573 0.000 1.236 50 C CA 1.757 61.037 59.018 0.437 0.000 1.735 50 C CB -1.457 26.496 27.740 0.354 0.000 2.031 50 C HN 0.614 nan 8.230 nan 0.000 0.474 51 T N 1.158 116.021 114.554 0.515 0.000 2.684 51 T HA -0.208 4.141 4.350 -0.000 0.000 0.267 51 T C 1.951 176.819 174.700 0.280 0.000 1.036 51 T CA 2.478 64.819 62.100 0.402 0.000 1.148 51 T CB -0.741 68.332 68.868 0.340 0.000 0.863 51 T HN 0.852 nan 8.240 nan 0.000 0.436 52 T N 1.118 115.815 114.554 0.239 0.000 2.759 52 T HA -0.141 4.208 4.350 -0.000 0.000 0.269 52 T C 1.743 176.542 174.700 0.165 0.000 1.042 52 T CA 1.447 63.650 62.100 0.171 0.000 1.140 52 T CB -0.437 68.505 68.868 0.124 0.000 0.864 52 T HN 0.506 nan 8.240 nan 0.000 0.455 53 E N 0.142 120.478 120.200 0.227 0.000 2.107 53 E HA 0.027 4.377 4.350 -0.000 0.000 0.191 53 E C 1.844 178.617 176.600 0.289 0.000 0.982 53 E CA 0.889 57.400 56.400 0.184 0.000 0.809 53 E CB -0.280 29.570 29.700 0.249 0.000 0.756 53 E HN 0.515 nan 8.360 nan 0.000 0.459 54 F N 0.539 120.643 119.950 0.256 0.000 2.134 54 F HA -0.184 4.343 4.527 -0.000 0.000 0.299 54 F C 2.286 178.195 175.800 0.183 0.000 1.097 54 F CA 0.770 58.924 58.000 0.256 0.000 1.264 54 F CB -0.429 38.497 39.000 -0.122 0.000 1.001 54 F HN -0.131 nan 8.300 nan 0.000 0.479 55 V N -1.388 118.670 119.914 0.239 0.000 2.407 55 V HA -0.282 3.837 4.120 -0.000 0.000 0.248 55 V C 2.503 178.668 176.094 0.119 0.000 1.055 55 V CA 1.999 64.385 62.300 0.144 0.000 1.049 55 V CB -0.808 31.082 31.823 0.112 0.000 0.662 55 V HN 0.390 nan 8.190 nan 0.000 0.455 56 S N -0.617 115.122 115.700 0.065 0.000 2.356 56 S HA -0.165 4.305 4.470 -0.000 0.000 0.223 56 S C 1.892 176.451 174.600 -0.069 0.000 1.032 56 S CA 1.633 59.799 58.200 -0.058 0.000 1.005 56 S CB -0.413 62.673 63.200 -0.190 0.000 0.867 56 S HN 0.513 nan 8.310 nan 0.000 0.449 57 F N 1.830 121.748 119.950 -0.054 0.000 2.126 57 F HA -0.063 4.463 4.527 -0.000 0.000 0.299 57 F C 2.662 178.569 175.800 0.178 0.000 1.096 57 F CA 1.074 59.027 58.000 -0.078 0.000 1.255 57 F CB -0.622 38.125 39.000 -0.422 0.000 0.997 57 F HN 0.296 nan 8.300 nan 0.000 0.479 58 A N -0.055 123.041 122.820 0.460 0.000 1.902 58 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 58 A C 2.298 180.042 177.584 0.267 0.000 1.181 58 A CA 1.305 53.562 52.037 0.367 0.000 0.623 58 A CB -0.526 18.586 19.000 0.187 0.000 0.818 58 A HN 0.178 nan 8.150 nan 0.000 0.443 59 R N -0.480 120.129 120.500 0.182 0.000 2.120 59 R HA -0.035 4.305 4.340 -0.000 0.000 0.234 59 R C 1.636 178.023 176.300 0.145 0.000 1.123 59 R CA 1.328 57.505 56.100 0.129 0.000 0.975 59 R CB -0.277 30.064 30.300 0.069 0.000 0.866 59 R HN 0.525 nan 8.270 nan 0.000 0.446 60 R N -0.872 119.734 120.500 0.176 0.000 2.359 60 R HA 0.013 4.352 4.340 -0.000 0.000 0.231 60 R C 1.392 177.883 176.300 0.318 0.000 0.913 60 R CA -0.136 56.051 56.100 0.147 0.000 1.075 60 R CB -0.039 30.284 30.300 0.038 0.000 1.087 60 R HN 0.173 nan 8.270 nan 0.000 0.515 61 Y N 1.927 122.384 120.300 0.261 0.000 2.165 61 Y HA -0.249 4.301 4.550 -0.000 0.000 0.286 61 Y C 2.163 178.199 175.900 0.226 0.000 1.155 61 Y CA 1.742 60.021 58.100 0.300 0.000 1.164 61 Y CB 0.113 38.738 38.460 0.273 0.000 0.978 61 Y HN 0.076 nan 8.280 nan 0.000 0.513 62 E N -0.424 119.876 120.200 0.166 0.000 2.150 62 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 62 E C 1.495 178.079 176.600 -0.027 0.000 0.985 62 E CA 1.323 57.743 56.400 0.032 0.000 0.814 62 E CB -0.052 29.697 29.700 0.082 0.000 0.752 62 E HN 0.525 nan 8.360 nan 0.000 0.466 63 D N -0.214 120.167 120.400 -0.033 0.000 2.117 63 D HA -0.142 4.498 4.640 -0.000 0.000 0.198 63 D C 1.661 177.812 176.300 -0.248 0.000 0.982 63 D CA 0.861 54.777 54.000 -0.140 0.000 0.828 63 D CB -0.403 40.262 40.800 -0.225 0.000 0.967 63 D HN 0.213 nan 8.370 nan 0.000 0.464 64 F N 1.321 121.178 119.950 -0.155 0.000 2.126 64 F HA -0.155 4.372 4.527 -0.000 0.000 0.299 64 F C 2.664 178.348 175.800 -0.192 0.000 1.096 64 F CA 1.066 58.958 58.000 -0.180 0.000 1.255 64 F CB -0.340 38.556 39.000 -0.172 0.000 0.997 64 F HN -0.054 nan 8.300 nan 0.000 0.479 65 Q N -0.148 119.596 119.800 -0.093 0.000 2.124 65 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 65 Q C 2.308 178.273 176.000 -0.058 0.000 0.977 65 Q CA 1.230 56.956 55.803 -0.128 0.000 0.850 65 Q CB -0.248 28.362 28.738 -0.213 0.000 0.901 65 Q HN 0.416 nan 8.270 nan 0.000 0.429 66 R N 0.210 120.677 120.500 -0.055 0.000 2.127 66 R HA -0.094 4.245 4.340 -0.000 0.000 0.238 66 R C 1.915 178.190 176.300 -0.042 0.000 1.134 66 R CA 0.913 56.991 56.100 -0.036 0.000 0.975 66 R CB -0.106 30.177 30.300 -0.027 0.000 0.865 66 R HN 0.265 nan 8.270 nan 0.000 0.447 67 L N -0.678 120.507 121.223 -0.063 0.000 2.591 67 L HA 0.199 4.539 4.340 -0.000 0.000 0.228 67 L C 0.976 177.788 176.870 -0.097 0.000 1.133 67 L CA 0.274 55.056 54.840 -0.096 0.000 0.880 67 L CB 0.204 42.177 42.059 -0.144 0.000 1.033 67 L HN 0.378 nan 8.230 nan 0.000 0.450 68 G N 0.971 109.751 108.800 -0.034 0.000 2.198 68 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.257 68 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.257 68 G C -0.121 174.819 174.900 0.066 0.000 1.042 68 G CA 0.068 45.179 45.100 0.017 0.000 0.791 68 G HN 0.131 nan 8.290 nan 0.000 0.502 69 V N 0.650 120.603 119.914 0.066 0.000 2.448 69 V HA 0.465 4.584 4.120 -0.000 0.000 0.295 69 V C -0.032 176.111 176.094 0.082 0.000 1.025 69 V CA -1.170 61.209 62.300 0.131 0.000 0.859 69 V CB 1.811 33.748 31.823 0.191 0.000 0.988 69 V HN 0.272 nan 8.190 nan 0.000 0.431 70 D N 3.468 123.900 120.400 0.053 0.000 2.312 70 D HA 0.584 5.224 4.640 -0.000 0.000 0.248 70 D C -0.480 175.717 176.300 -0.171 0.000 1.086 70 D CA -0.114 53.881 54.000 -0.009 0.000 0.948 70 D CB 2.162 42.995 40.800 0.054 0.000 1.162 70 D HN 0.295 nan 8.370 nan 0.000 0.446 71 L N 1.662 122.779 121.223 -0.178 0.000 2.346 71 L HA 0.607 4.946 4.340 -0.000 0.000 0.274 71 L C -0.278 176.455 176.870 -0.229 0.000 1.007 71 L CA -0.778 53.812 54.840 -0.416 0.000 0.818 71 L CB 2.216 43.745 42.059 -0.884 0.000 1.284 71 L HN 0.203 nan 8.230 nan 0.000 0.424 72 I N 1.075 121.501 120.570 -0.241 0.000 2.610 72 I HA 0.580 4.749 4.170 -0.000 0.000 0.289 72 I C -0.080 175.825 176.117 -0.353 0.000 1.163 72 I CA -0.164 61.048 61.300 -0.147 0.000 1.044 72 I CB 1.886 39.823 38.000 -0.105 0.000 1.251 72 I HN 0.635 nan 8.210 nan 0.000 0.424 73 G N 5.948 114.526 108.800 -0.370 0.000 2.535 73 G HA2 0.672 4.632 3.960 -0.000 0.000 0.303 73 G HA3 0.672 4.632 3.960 -0.000 0.000 0.303 73 G C -1.587 173.159 174.900 -0.257 0.000 1.237 73 G CA -0.477 44.201 45.100 -0.703 0.000 0.986 73 G HN 0.583 nan 8.290 nan 0.000 0.494 74 L N 0.163 121.304 121.223 -0.136 0.000 2.641 74 L HA 0.641 4.980 4.340 -0.000 0.000 0.261 74 L C -0.277 176.541 176.870 -0.086 0.000 0.926 74 L CA -0.341 54.478 54.840 -0.035 0.000 0.917 74 L CB 1.534 43.583 42.059 -0.018 0.000 1.361 74 L HN 1.042 nan 8.230 nan 0.000 0.417 75 S N 2.203 117.858 115.700 -0.075 0.000 2.671 75 S HA 0.587 5.056 4.470 -0.000 0.000 0.277 75 S C 0.484 175.053 174.600 -0.052 0.000 1.165 75 S CA -0.120 57.950 58.200 -0.216 0.000 0.822 75 S CB 1.174 64.020 63.200 -0.590 0.000 1.150 75 S HN 1.592 nan 8.310 nan 0.000 0.479 76 V N -1.405 118.450 119.914 -0.098 0.000 3.630 76 V HA 0.259 4.379 4.120 -0.000 0.000 0.273 76 V C 0.050 176.080 176.094 -0.106 0.000 1.248 76 V CA 0.200 62.437 62.300 -0.105 0.000 1.170 76 V CB -1.474 30.243 31.823 -0.176 0.000 0.899 76 V HN 0.699 nan 8.190 nan 0.000 0.457 77 D N 2.092 122.440 120.400 -0.085 0.000 2.358 77 D HA 0.279 4.919 4.640 -0.000 0.000 0.244 77 D C 0.651 176.752 176.300 -0.332 0.000 1.163 77 D CA 0.687 54.598 54.000 -0.148 0.000 0.945 77 D CB 1.674 42.419 40.800 -0.092 0.000 1.152 77 D HN 0.564 nan 8.370 nan 0.000 0.451 78 S N -0.598 114.939 115.700 -0.271 0.000 2.614 78 S HA 0.078 4.548 4.470 -0.000 0.000 0.265 78 S C 1.342 175.610 174.600 -0.553 0.000 1.303 78 S CA -0.830 57.204 58.200 -0.277 0.000 1.000 78 S CB 1.088 64.301 63.200 0.022 0.000 0.935 78 S HN 0.252 nan 8.310 nan 0.000 0.551 79 V N 1.265 120.863 119.914 -0.525 0.000 2.490 79 V HA -0.147 3.972 4.120 -0.000 0.000 0.250 79 V C 1.921 177.787 176.094 -0.381 0.000 1.061 79 V CA 1.933 63.946 62.300 -0.478 0.000 1.064 79 V CB -1.366 30.140 31.823 -0.528 0.000 0.670 79 V HN 0.849 nan 8.190 nan 0.000 0.461 80 F N 0.104 120.039 119.950 -0.025 0.000 2.113 80 F HA -0.144 4.382 4.527 -0.000 0.000 0.297 80 F C 2.727 178.578 175.800 0.086 0.000 1.103 80 F CA 1.511 59.532 58.000 0.036 0.000 1.248 80 F CB -1.055 37.959 39.000 0.022 0.000 0.999 80 F HN -0.018 nan 8.300 nan 0.000 0.475 81 S N -0.799 115.018 115.700 0.196 0.000 2.365 81 S HA -0.227 4.243 4.470 -0.000 0.000 0.225 81 S C 1.883 176.657 174.600 0.289 0.000 1.039 81 S CA 1.486 59.821 58.200 0.226 0.000 1.033 81 S CB -0.470 62.786 63.200 0.093 0.000 0.887 81 S HN 0.371 nan 8.310 nan 0.000 0.447 82 H N 0.906 120.054 119.070 0.130 0.000 2.319 82 H HA 0.027 4.583 4.556 -0.000 0.000 0.299 82 H C 2.124 177.522 175.328 0.115 0.000 1.092 82 H CA 1.169 57.292 56.048 0.125 0.000 1.302 82 H CB -0.698 29.096 29.762 0.053 0.000 1.373 82 H HN 0.381 nan 8.280 nan 0.000 0.497 83 I N 0.422 121.134 120.570 0.236 0.000 2.252 83 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 83 I C 2.275 178.516 176.117 0.208 0.000 1.102 83 I CA 0.906 62.309 61.300 0.172 0.000 1.385 83 I CB -0.083 38.003 38.000 0.144 0.000 1.064 83 I HN 0.038 nan 8.210 nan 0.000 0.414 84 K N -0.001 120.576 120.400 0.296 0.000 2.063 84 K HA -0.242 4.078 4.320 -0.000 0.000 0.208 84 K C 1.772 178.650 176.600 0.463 0.000 1.048 84 K CA 1.424 57.952 56.287 0.402 0.000 0.928 84 K CB -0.719 32.082 32.500 0.501 0.000 0.713 84 K HN 0.422 nan 8.250 nan 0.000 0.442 85 W N 2.465 123.750 121.300 -0.024 0.000 2.381 85 W HA -0.096 4.564 4.660 -0.000 0.000 0.301 85 W C 1.756 178.165 176.519 -0.182 0.000 1.205 85 W CA 1.226 58.233 57.345 -0.563 0.000 1.285 85 W CB -0.201 28.730 29.460 -0.881 0.000 1.133 85 W HN 0.005 nan 8.180 nan 0.000 0.521 86 K N 0.059 120.395 120.400 -0.106 0.000 2.063 86 K HA -0.225 4.095 4.320 -0.000 0.000 0.208 86 K C 1.917 178.494 176.600 -0.037 0.000 1.048 86 K CA 2.051 58.224 56.287 -0.190 0.000 0.928 86 K CB -0.413 32.003 32.500 -0.140 0.000 0.713 86 K HN 0.229 nan 8.250 nan 0.000 0.442 87 E N -0.253 120.001 120.200 0.091 0.000 2.058 87 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 87 E C 1.770 178.483 176.600 0.188 0.000 0.997 87 E CA 1.327 57.804 56.400 0.128 0.000 0.801 87 E CB -0.171 29.639 29.700 0.184 0.000 0.746 87 E HN 0.409 nan 8.360 nan 0.000 0.450 88 W N 1.404 122.792 121.300 0.147 0.000 2.355 88 W HA -0.183 4.477 4.660 -0.000 0.000 0.309 88 W C 1.914 178.538 176.519 0.176 0.000 1.206 88 W CA 1.493 59.006 57.345 0.281 0.000 1.284 88 W CB -0.161 29.531 29.460 0.386 0.000 1.145 88 W HN -0.047 nan 8.180 nan 0.000 0.502 89 I N 0.256 121.014 120.570 0.312 0.000 2.226 89 I HA -0.303 3.866 4.170 -0.000 0.000 0.245 89 I C 2.407 178.478 176.117 -0.077 0.000 1.100 89 I CA 1.990 63.356 61.300 0.110 0.000 1.374 89 I CB -0.775 37.156 38.000 -0.116 0.000 1.057 89 I HN 0.103 nan 8.210 nan 0.000 0.413 90 E N 1.176 121.326 120.200 -0.083 0.000 2.077 90 E HA -0.283 4.067 4.350 -0.000 0.000 0.193 90 E C 2.349 178.854 176.600 -0.158 0.000 0.989 90 E CA 1.263 57.601 56.400 -0.104 0.000 0.800 90 E CB 0.024 29.675 29.700 -0.081 0.000 0.746 90 E HN 0.269 nan 8.360 nan 0.000 0.452 91 R N -0.705 119.668 120.500 -0.210 0.000 2.066 91 R HA -0.126 4.214 4.340 -0.000 0.000 0.232 91 R C 2.211 178.177 176.300 -0.557 0.000 1.131 91 R CA 1.814 57.692 56.100 -0.369 0.000 0.955 91 R CB -0.108 29.942 30.300 -0.416 0.000 0.851 91 R HN 0.350 nan 8.270 nan 0.000 0.432 92 H N -1.129 117.606 119.070 -0.559 0.000 2.520 92 H HA 0.113 4.669 4.556 -0.000 0.000 0.279 92 H C 1.753 176.848 175.328 -0.388 0.000 0.990 92 H CA 1.174 56.831 56.048 -0.652 0.000 1.288 92 H CB 0.590 29.495 29.762 -1.429 0.000 1.446 92 H HN 0.269 nan 8.280 nan 0.000 0.538 93 I N -1.025 119.425 120.570 -0.199 0.000 3.939 93 I HA 0.134 4.303 4.170 -0.000 0.000 0.313 93 I C 1.396 177.480 176.117 -0.056 0.000 1.274 93 I CA 0.610 61.876 61.300 -0.056 0.000 1.301 93 I CB 0.911 38.933 38.000 0.036 0.000 1.105 93 I HN 0.260 nan 8.210 nan 0.000 0.427 94 G N 1.794 110.539 108.800 -0.092 0.000 2.131 94 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.223 94 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.223 94 G C -0.004 174.865 174.900 -0.051 0.000 0.990 94 G CA -0.100 44.955 45.100 -0.075 0.000 0.671 94 G HN 0.142 nan 8.290 nan 0.000 0.521 95 V N 0.758 120.641 119.914 -0.050 0.000 2.444 95 V HA 0.567 4.687 4.120 -0.000 0.000 0.294 95 V C 0.617 176.672 176.094 -0.066 0.000 1.022 95 V CA -0.927 61.352 62.300 -0.036 0.000 0.850 95 V CB 1.663 33.482 31.823 -0.007 0.000 0.992 95 V HN 0.448 nan 8.190 nan 0.000 0.426 96 R N 5.002 125.461 120.500 -0.068 0.000 2.265 96 R HA 0.431 4.771 4.340 -0.000 0.000 0.314 96 R C -0.694 175.516 176.300 -0.150 0.000 1.053 96 R CA -0.639 55.400 56.100 -0.102 0.000 0.931 96 R CB 0.631 30.882 30.300 -0.082 0.000 1.024 96 R HN 0.540 nan 8.270 nan 0.000 0.457 97 I N 8.589 129.023 120.570 -0.226 0.000 2.308 97 I HA 0.165 4.334 4.170 -0.000 0.000 0.293 97 I C -1.488 174.365 176.117 -0.441 0.000 1.078 97 I CA -2.650 58.418 61.300 -0.387 0.000 1.292 97 I CB 1.007 38.715 38.000 -0.486 0.000 1.423 97 I HN 0.636 nan 8.210 nan 0.000 0.493 98 P HA 0.045 nan 4.420 nan 0.000 0.245 98 P C 0.057 177.253 177.300 -0.173 0.000 1.203 98 P CA 0.418 63.308 63.100 -0.350 0.000 0.792 98 P CB 0.138 31.498 31.700 -0.565 0.000 0.997 99 F N 0.478 120.340 119.950 -0.147 0.000 2.403 99 F HA 0.779 5.306 4.527 -0.000 0.000 0.326 99 F C -2.589 173.035 175.800 -0.294 0.000 1.081 99 F CA -3.752 54.200 58.000 -0.080 0.000 1.041 99 F CB -0.596 38.398 39.000 -0.010 0.000 1.234 99 F HN -0.316 nan 8.300 nan 0.000 0.503 100 P HA 0.337 nan 4.420 nan 0.000 0.274 100 P C -0.812 176.381 177.300 -0.178 0.000 1.237 100 P CA -0.094 62.606 63.100 -0.667 0.000 0.793 100 P CB 1.637 32.994 31.700 -0.572 0.000 0.977 101 I N 1.690 122.149 120.570 -0.184 0.000 2.466 101 I HA 0.352 4.522 4.170 -0.000 0.000 0.289 101 I C 0.581 176.664 176.117 -0.056 0.000 1.026 101 I CA -1.147 60.063 61.300 -0.151 0.000 1.078 101 I CB 1.637 39.375 38.000 -0.437 0.000 1.249 101 I HN 0.153 nan 8.210 nan 0.000 0.429 102 I N 4.956 125.519 120.570 -0.011 0.000 2.618 102 I HA 0.175 4.345 4.170 -0.000 0.000 0.284 102 I C 0.785 177.038 176.117 0.227 0.000 1.146 102 I CA 0.233 61.569 61.300 0.059 0.000 1.425 102 I CB 0.800 38.811 38.000 0.018 0.000 1.383 102 I HN 0.656 nan 8.210 nan 0.000 0.562 103 A N 4.710 127.626 122.820 0.161 0.000 2.249 103 A HA 0.374 4.693 4.320 -0.000 0.000 0.314 103 A C -0.265 177.315 177.584 -0.007 0.000 1.290 103 A CA -0.311 51.758 52.037 0.053 0.000 0.893 103 A CB 0.336 19.252 19.000 -0.140 0.000 1.165 103 A HN 0.727 nan 8.150 nan 0.000 0.530 104 D N 3.199 123.591 120.400 -0.014 0.000 2.886 104 D HA 0.278 4.918 4.640 -0.000 0.000 0.355 104 D C -2.571 173.700 176.300 -0.048 0.000 1.274 104 D CA -1.563 52.423 54.000 -0.024 0.000 0.836 104 D CB 0.750 41.545 40.800 -0.008 0.000 1.109 104 D HN 0.284 nan 8.370 nan 0.000 0.488 105 P HA 0.043 nan 4.420 nan 0.000 0.268 105 P C 0.320 177.590 177.300 -0.049 0.000 1.205 105 P CA 0.382 63.445 63.100 -0.062 0.000 0.771 105 P CB 1.162 32.833 31.700 -0.049 0.000 0.858 106 Q N 1.368 121.134 119.800 -0.056 0.000 2.340 106 Q HA -0.184 4.156 4.340 -0.000 0.000 0.174 106 Q C 1.036 177.013 176.000 -0.039 0.000 0.585 106 Q CA 1.279 57.056 55.803 -0.043 0.000 1.358 106 Q CB -2.203 26.517 28.738 -0.030 0.000 1.286 106 Q HN 0.977 nan 8.270 nan 0.000 0.940 107 G N -0.016 108.758 108.800 -0.044 0.000 2.258 107 G HA2 -0.395 3.564 3.960 -0.000 0.000 0.274 107 G HA3 -0.395 3.564 3.960 -0.000 0.000 0.274 107 G C 0.677 175.568 174.900 -0.015 0.000 1.021 107 G CA 1.514 46.596 45.100 -0.030 0.000 0.798 107 G HN 0.415 nan 8.290 nan 0.000 0.507 108 T N -0.303 114.241 114.554 -0.017 0.000 2.674 108 T HA -0.125 4.225 4.350 -0.000 0.000 0.265 108 T C 2.611 177.303 174.700 -0.013 0.000 1.039 108 T CA 1.736 63.827 62.100 -0.015 0.000 1.150 108 T CB -0.147 68.712 68.868 -0.016 0.000 0.864 108 T HN 0.305 nan 8.240 nan 0.000 0.427 109 V N 1.744 121.652 119.914 -0.009 0.000 2.358 109 V HA -0.128 3.992 4.120 -0.000 0.000 0.246 109 V C 2.915 179.008 176.094 -0.001 0.000 1.047 109 V CA 1.553 63.848 62.300 -0.009 0.000 1.035 109 V CB -1.292 30.536 31.823 0.008 0.000 0.658 109 V HN 0.524 nan 8.190 nan 0.000 0.452 110 A N -0.103 122.728 122.820 0.019 0.000 1.908 110 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 110 A C 2.402 180.023 177.584 0.062 0.000 1.181 110 A CA 2.145 54.215 52.037 0.055 0.000 0.627 110 A CB -0.533 18.497 19.000 0.050 0.000 0.818 110 A HN 0.494 nan 8.150 nan 0.000 0.445 111 R N -1.499 119.018 120.500 0.028 0.000 2.092 111 R HA -0.064 4.276 4.340 -0.000 0.000 0.231 111 R C 2.461 178.765 176.300 0.008 0.000 1.119 111 R CA 1.422 57.535 56.100 0.021 0.000 0.970 111 R CB -0.191 30.111 30.300 0.003 0.000 0.864 111 R HN 0.486 nan 8.270 nan 0.000 0.440 112 R N 0.627 121.115 120.500 -0.020 0.000 2.120 112 R HA -0.043 4.297 4.340 -0.000 0.000 0.234 112 R C 1.554 177.809 176.300 -0.075 0.000 1.123 112 R CA 1.208 57.272 56.100 -0.059 0.000 0.975 112 R CB -0.037 30.208 30.300 -0.092 0.000 0.866 112 R HN 0.189 nan 8.270 nan 0.000 0.446 113 L N -1.096 120.103 121.223 -0.041 0.000 2.607 113 L HA 0.317 4.657 4.340 -0.000 0.000 0.228 113 L C 0.887 177.921 176.870 0.273 0.000 1.123 113 L CA 0.307 55.149 54.840 0.003 0.000 0.890 113 L CB 0.246 42.221 42.059 -0.139 0.000 1.103 113 L HN 0.491 nan 8.230 nan 0.000 0.468 114 G N 1.003 109.912 108.800 0.183 0.000 2.198 114 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.257 114 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.257 114 G C 0.537 175.630 174.900 0.321 0.000 1.042 114 G CA 0.166 45.376 45.100 0.183 0.000 0.791 114 G HN 0.359 nan 8.290 nan 0.000 0.502 115 L N -1.018 120.406 121.223 0.334 0.000 2.592 115 L HA 0.358 4.698 4.340 -0.000 0.000 0.227 115 L C 1.137 178.205 176.870 0.330 0.000 1.127 115 L CA 0.098 55.172 54.840 0.389 0.000 0.884 115 L CB 0.216 42.474 42.059 0.332 0.000 1.065 115 L HN 0.231 nan 8.230 nan 0.000 0.457 116 L N 0.282 121.671 121.223 0.276 0.000 2.270 116 L HA 0.296 4.635 4.340 -0.000 0.000 0.286 116 L C 0.236 177.251 176.870 0.240 0.000 1.059 116 L CA -0.114 54.853 54.840 0.212 0.000 0.839 116 L CB 0.312 42.433 42.059 0.103 0.000 1.221 116 L HN 0.135 nan 8.230 nan 0.000 0.431 117 H N 1.274 120.366 119.070 0.036 0.000 2.669 117 H HA 0.337 4.893 4.556 -0.000 0.000 0.318 117 H C 0.704 176.041 175.328 0.016 0.000 1.429 117 H CA -0.554 55.499 56.048 0.009 0.000 1.460 117 H CB 1.588 31.354 29.762 0.005 0.000 1.784 117 H HN 0.609 nan 8.280 nan 0.000 0.750 118 A N 0.149 123.044 122.820 0.125 0.000 2.209 118 A HA -0.083 4.237 4.320 -0.000 0.000 0.212 118 A C 1.773 179.401 177.584 0.074 0.000 1.158 118 A CA 0.884 52.960 52.037 0.066 0.000 0.742 118 A CB -0.387 18.632 19.000 0.032 0.000 0.790 118 A HN 0.696 nan 8.150 nan 0.000 0.472 119 E N -0.624 119.636 120.200 0.100 0.000 2.152 119 E HA 0.002 4.352 4.350 -0.000 0.000 0.192 119 E C 0.073 176.717 176.600 0.073 0.000 0.983 119 E CA 0.799 57.245 56.400 0.078 0.000 0.818 119 E CB 0.106 29.854 29.700 0.080 0.000 0.758 119 E HN 0.388 nan 8.360 nan 0.000 0.467 120 S N -1.994 113.761 115.700 0.092 0.000 2.562 120 S HA 0.443 4.913 4.470 -0.000 0.000 0.274 120 S C -0.146 174.511 174.600 0.095 0.000 1.160 120 S CA -0.190 58.069 58.200 0.098 0.000 0.933 120 S CB 1.574 64.851 63.200 0.128 0.000 1.100 120 S HN 0.088 nan 8.310 nan 0.000 0.468 121 A N 2.809 125.673 122.820 0.075 0.000 2.067 121 A HA 0.092 4.412 4.320 -0.000 0.000 0.217 121 A C 1.844 179.451 177.584 0.039 0.000 1.156 121 A CA 1.904 53.972 52.037 0.051 0.000 0.683 121 A CB -0.695 18.326 19.000 0.034 0.000 0.808 121 A HN 1.094 nan 8.150 nan 0.000 0.455 122 T N -4.337 110.253 114.554 0.061 0.000 2.999 122 T HA 0.221 4.571 4.350 -0.000 0.000 0.247 122 T C 0.640 175.226 174.700 -0.191 0.000 1.012 122 T CA 0.030 62.108 62.100 -0.038 0.000 1.048 122 T CB -0.154 68.716 68.868 0.003 0.000 1.020 122 T HN 0.484 nan 8.240 nan 0.000 0.478 123 H N 0.767 119.845 119.070 0.014 0.000 2.569 123 H HA 0.467 5.023 4.556 -0.000 0.000 0.357 123 H C -0.496 174.852 175.328 0.033 0.000 1.153 123 H CA -0.683 55.369 56.048 0.008 0.000 1.193 123 H CB 1.948 31.709 29.762 -0.002 0.000 1.602 123 H HN 0.054 nan 8.280 nan 0.000 0.523 124 T N 2.030 116.660 114.554 0.126 0.000 2.898 124 T HA 0.157 4.506 4.350 -0.000 0.000 0.301 124 T C 1.011 175.791 174.700 0.134 0.000 1.049 124 T CA -0.613 61.559 62.100 0.120 0.000 1.095 124 T CB 0.443 69.360 68.868 0.081 0.000 0.976 124 T HN 0.412 nan 8.240 nan 0.000 0.539 125 V N 3.209 123.193 119.914 0.117 0.000 3.751 125 V HA 0.447 4.567 4.120 -0.000 0.000 0.279 125 V C 0.511 176.701 176.094 0.160 0.000 1.010 125 V CA -0.572 61.778 62.300 0.085 0.000 1.015 125 V CB 0.129 31.894 31.823 -0.097 0.000 1.240 125 V HN 0.773 nan 8.190 nan 0.000 0.438 126 R N 1.060 121.669 120.500 0.181 0.000 2.825 126 R HA 0.474 4.814 4.340 -0.000 0.000 0.261 126 R C 0.302 176.716 176.300 0.191 0.000 1.341 126 R CA 0.199 56.437 56.100 0.230 0.000 1.353 126 R CB 0.404 30.846 30.300 0.237 0.000 1.191 126 R HN 0.988 nan 8.270 nan 0.000 0.590 127 G N 0.646 109.547 108.800 0.168 0.000 2.448 127 G HA2 0.454 4.414 3.960 -0.000 0.000 0.285 127 G HA3 0.454 4.414 3.960 -0.000 0.000 0.285 127 G C -0.621 174.257 174.900 -0.038 0.000 1.176 127 G CA -0.296 44.779 45.100 -0.043 0.000 0.852 127 G HN 0.213 nan 8.290 nan 0.000 0.530 128 V N 1.105 120.804 119.914 -0.359 0.000 2.569 128 V HA 0.436 4.556 4.120 -0.000 0.000 0.301 128 V C -1.295 174.534 176.094 -0.443 0.000 1.044 128 V CA -0.641 61.559 62.300 -0.166 0.000 0.874 128 V CB 1.409 33.183 31.823 -0.081 0.000 1.002 128 V HN 0.594 nan 8.190 nan 0.000 0.424 129 F N 4.830 124.772 119.950 -0.014 0.000 2.449 129 F HA 0.661 5.187 4.527 -0.000 0.000 0.342 129 F C -0.077 175.664 175.800 -0.098 0.000 1.127 129 F CA -0.719 57.268 58.000 -0.020 0.000 0.975 129 F CB 1.593 40.654 39.000 0.101 0.000 1.146 129 F HN 0.242 nan 8.300 nan 0.000 0.444 130 I N 4.346 124.939 120.570 0.038 0.000 2.315 130 I HA 0.411 4.581 4.170 -0.000 0.000 0.291 130 I C -0.567 175.471 176.117 -0.132 0.000 1.006 130 I CA -0.369 60.923 61.300 -0.014 0.000 1.265 130 I CB 1.126 39.178 38.000 0.086 0.000 1.387 130 I HN 0.226 nan 8.210 nan 0.000 0.475 131 V N 5.684 125.362 119.914 -0.393 0.000 2.540 131 V HA 0.385 4.505 4.120 -0.000 0.000 0.302 131 V C -0.346 175.340 176.094 -0.679 0.000 1.035 131 V CA -0.846 61.073 62.300 -0.635 0.000 0.873 131 V CB 1.807 32.847 31.823 -1.304 0.000 0.992 131 V HN 0.803 nan 8.190 nan 0.000 0.428 132 D N 4.187 124.071 120.400 -0.860 0.000 2.478 132 D HA 0.424 5.064 4.640 -0.000 0.000 0.269 132 D C 1.085 176.863 176.300 -0.869 0.000 1.232 132 D CA -0.050 52.988 54.000 -1.603 0.000 1.059 132 D CB 1.279 40.980 40.800 -1.831 0.000 1.104 132 D HN 0.499 nan 8.370 nan 0.000 0.566 133 A N -0.737 121.582 122.820 -0.835 0.000 2.209 133 A HA -0.033 4.287 4.320 -0.000 0.000 0.212 133 A C 1.842 179.363 177.584 -0.105 0.000 1.158 133 A CA 0.472 52.389 52.037 -0.201 0.000 0.742 133 A CB -0.513 18.515 19.000 0.047 0.000 0.790 133 A HN 0.493 nan 8.150 nan 0.000 0.472 134 R N -1.318 119.076 120.500 -0.177 0.000 2.317 134 R HA 0.220 4.559 4.340 -0.000 0.000 0.208 134 R C 1.154 177.421 176.300 -0.055 0.000 0.914 134 R CA 0.505 56.554 56.100 -0.084 0.000 1.060 134 R CB 0.099 30.349 30.300 -0.084 0.000 1.015 134 R HN 0.598 nan 8.270 nan 0.000 0.498 135 G N 0.933 109.686 108.800 -0.079 0.000 2.143 135 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.249 135 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.249 135 G C 0.083 174.974 174.900 -0.015 0.000 0.981 135 G CA -0.019 45.089 45.100 0.014 0.000 0.665 135 G HN 0.135 nan 8.290 nan 0.000 0.528 136 V N 1.782 121.621 119.914 -0.124 0.000 2.465 136 V HA 0.467 4.586 4.120 -0.000 0.000 0.279 136 V C 1.226 177.251 176.094 -0.115 0.000 1.045 136 V CA -0.763 61.485 62.300 -0.086 0.000 0.938 136 V CB 1.566 33.329 31.823 -0.101 0.000 0.986 136 V HN 0.316 nan 8.190 nan 0.000 0.467 137 I N 6.157 126.726 120.570 -0.001 0.000 2.598 137 I HA 0.145 4.315 4.170 -0.000 0.000 0.284 137 I C 1.236 177.352 176.117 -0.002 0.000 1.140 137 I CA 0.104 61.430 61.300 0.042 0.000 1.420 137 I CB 0.394 38.494 38.000 0.167 0.000 1.387 137 I HN 0.625 nan 8.210 nan 0.000 0.553 138 R N 3.291 123.780 120.500 -0.018 0.000 2.316 138 R HA 0.308 4.648 4.340 -0.000 0.000 0.201 138 R C -0.114 176.206 176.300 0.034 0.000 0.888 138 R CA 0.303 56.403 56.100 0.001 0.000 1.041 138 R CB 0.631 30.933 30.300 0.004 0.000 1.115 138 R HN 0.566 nan 8.270 nan 0.000 0.559 139 T N 0.781 115.353 114.554 0.030 0.000 2.957 139 T HA 0.520 4.870 4.350 -0.000 0.000 0.336 139 T C -1.117 173.549 174.700 -0.057 0.000 1.462 139 T CA -0.532 61.573 62.100 0.008 0.000 1.073 139 T CB 2.359 71.242 68.868 0.026 0.000 1.319 139 T HN -0.122 nan 8.240 nan 0.000 0.485 140 M N 3.163 122.693 119.600 -0.117 0.000 2.386 140 M HA 0.585 5.065 4.480 -0.000 0.000 0.293 140 M C -1.566 174.537 176.300 -0.329 0.000 1.120 140 M CA -0.707 54.379 55.300 -0.357 0.000 0.909 140 M CB 2.235 34.615 32.600 -0.366 0.000 1.661 140 M HN 0.292 nan 8.290 nan 0.000 0.452 141 L N 2.645 123.582 121.223 -0.476 0.000 2.365 141 L HA 0.605 4.945 4.340 -0.000 0.000 0.273 141 L C -1.645 174.973 176.870 -0.419 0.000 1.000 141 L CA -0.811 53.898 54.840 -0.218 0.000 0.819 141 L CB 1.768 43.859 42.059 0.054 0.000 1.284 141 L HN 0.613 nan 8.230 nan 0.000 0.418 142 Y N 1.611 121.935 120.300 0.041 0.000 2.426 142 Y HA 0.460 5.010 4.550 -0.000 0.000 0.325 142 Y C -0.641 175.281 175.900 0.037 0.000 0.989 142 Y CA -0.621 57.492 58.100 0.021 0.000 1.284 142 Y CB 1.008 39.435 38.460 -0.055 0.000 1.104 142 Y HN 0.311 nan 8.280 nan 0.000 0.481 143 Y N 4.673 125.010 120.300 0.062 0.000 2.403 143 Y HA 0.492 5.042 4.550 -0.000 0.000 0.323 143 Y C -2.077 173.853 175.900 0.051 0.000 1.226 143 Y CA -2.567 55.566 58.100 0.054 0.000 1.235 143 Y CB 1.084 39.573 38.460 0.049 0.000 1.248 143 Y HN 0.329 nan 8.280 nan 0.000 0.489 144 P HA 0.126 nan 4.420 nan 0.000 0.284 144 P C 0.185 177.567 177.300 0.137 0.000 1.287 144 P CA -0.444 62.726 63.100 0.117 0.000 0.824 144 P CB 1.025 32.770 31.700 0.076 0.000 1.180 145 M N 0.355 120.016 119.600 0.103 0.000 2.106 145 M HA -0.161 4.319 4.480 -0.000 0.000 0.259 145 M C 1.615 177.973 176.300 0.096 0.000 1.068 145 M CA 1.956 57.314 55.300 0.097 0.000 1.100 145 M CB -1.824 30.813 32.600 0.063 0.000 1.351 145 M HN 0.488 nan 8.290 nan 0.000 0.404 146 E N 0.202 120.453 120.200 0.084 0.000 2.489 146 E HA 0.064 4.414 4.350 -0.000 0.000 0.193 146 E C -0.006 176.648 176.600 0.089 0.000 1.057 146 E CA 0.171 56.615 56.400 0.073 0.000 0.866 146 E CB -0.096 29.636 29.700 0.053 0.000 0.916 146 E HN 0.360 nan 8.360 nan 0.000 0.500 147 L N 1.005 122.303 121.223 0.126 0.000 2.446 147 L HA 0.572 4.912 4.340 -0.000 0.000 0.268 147 L C -0.137 176.842 176.870 0.181 0.000 0.975 147 L CA -0.461 54.472 54.840 0.155 0.000 0.848 147 L CB 1.858 44.027 42.059 0.182 0.000 1.225 147 L HN 0.018 nan 8.230 nan 0.000 0.410 148 G N 3.756 112.623 108.800 0.113 0.000 2.527 148 G HA2 0.335 4.295 3.960 -0.000 0.000 0.248 148 G HA3 0.335 4.295 3.960 -0.000 0.000 0.248 148 G C -0.111 174.748 174.900 -0.067 0.000 1.231 148 G CA -0.539 44.587 45.100 0.043 0.000 0.838 148 G HN 0.709 nan 8.290 nan 0.000 0.570 149 R N -0.699 119.632 120.500 -0.280 0.000 2.707 149 R HA 0.276 4.616 4.340 -0.000 0.000 0.270 149 R C -0.364 175.727 176.300 -0.347 0.000 1.083 149 R CA -0.646 55.084 56.100 -0.616 0.000 1.182 149 R CB 0.659 30.537 30.300 -0.702 0.000 1.084 149 R HN 0.331 nan 8.270 nan 0.000 0.528 150 L N 2.539 123.578 121.223 -0.306 0.000 2.272 150 L HA 0.148 4.488 4.340 -0.000 0.000 0.284 150 L C 0.429 177.139 176.870 -0.268 0.000 1.045 150 L CA 0.102 54.827 54.840 -0.192 0.000 0.842 150 L CB 1.506 43.524 42.059 -0.067 0.000 1.224 150 L HN 0.515 nan 8.230 nan 0.000 0.430 151 V N 3.335 123.032 119.914 -0.363 0.000 2.548 151 V HA -0.141 3.978 4.120 -0.000 0.000 0.249 151 V C 1.593 177.486 176.094 -0.334 0.000 1.055 151 V CA 1.505 63.505 62.300 -0.500 0.000 1.065 151 V CB -0.607 30.733 31.823 -0.806 0.000 0.681 151 V HN 0.751 nan 8.190 nan 0.000 0.462 152 D N 0.113 120.359 120.400 -0.256 0.000 2.218 152 D HA -0.190 4.449 4.640 -0.000 0.000 0.204 152 D C 2.159 178.360 176.300 -0.166 0.000 0.976 152 D CA 1.341 55.209 54.000 -0.221 0.000 0.853 152 D CB 0.037 40.778 40.800 -0.098 0.000 0.939 152 D HN 0.511 nan 8.370 nan 0.000 0.481 153 E N 0.942 121.074 120.200 -0.113 0.000 2.150 153 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 153 E C 2.083 178.647 176.600 -0.059 0.000 0.985 153 E CA 0.526 56.897 56.400 -0.048 0.000 0.814 153 E CB -0.275 29.422 29.700 -0.004 0.000 0.752 153 E HN 0.305 nan 8.360 nan 0.000 0.466 154 I N -0.001 120.511 120.570 -0.097 0.000 2.315 154 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 154 I C 2.250 178.329 176.117 -0.064 0.000 1.117 154 I CA 0.668 61.955 61.300 -0.022 0.000 1.404 154 I CB -0.217 37.809 38.000 0.044 0.000 1.071 154 I HN 0.147 nan 8.210 nan 0.000 0.419 155 L N 0.374 121.402 121.223 -0.325 0.000 2.046 155 L HA -0.208 4.131 4.340 -0.000 0.000 0.208 155 L C 2.834 179.457 176.870 -0.411 0.000 1.077 155 L CA 1.348 55.746 54.840 -0.737 0.000 0.747 155 L CB -0.467 40.704 42.059 -1.480 0.000 0.896 155 L HN 0.207 nan 8.230 nan 0.000 0.432 156 R N 0.423 120.837 120.500 -0.142 0.000 2.075 156 R HA -0.158 4.181 4.340 -0.000 0.000 0.232 156 R C 2.288 178.651 176.300 0.103 0.000 1.126 156 R CA 1.377 57.576 56.100 0.166 0.000 0.963 156 R CB -0.226 30.189 30.300 0.191 0.000 0.858 156 R HN 0.296 nan 8.270 nan 0.000 0.435 157 I N 0.304 120.898 120.570 0.040 0.000 2.127 157 I HA -0.295 3.875 4.170 -0.000 0.000 0.241 157 I C 2.247 178.377 176.117 0.022 0.000 1.075 157 I CA 1.311 62.638 61.300 0.045 0.000 1.334 157 I CB -0.211 37.818 38.000 0.048 0.000 1.040 157 I HN 0.015 nan 8.210 nan 0.000 0.405 158 V N 0.676 120.584 119.914 -0.010 0.000 2.427 158 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 158 V C 2.452 178.413 176.094 -0.222 0.000 1.051 158 V CA 1.897 64.142 62.300 -0.091 0.000 1.048 158 V CB -0.807 30.992 31.823 -0.040 0.000 0.666 158 V HN 0.360 nan 8.190 nan 0.000 0.456 159 K N 1.647 121.984 120.400 -0.106 0.000 2.009 159 K HA -0.153 4.167 4.320 -0.000 0.000 0.210 159 K C 2.082 178.644 176.600 -0.063 0.000 1.049 159 K CA 2.072 58.337 56.287 -0.037 0.000 0.929 159 K CB -0.848 31.780 32.500 0.214 0.000 0.714 159 K HN 0.373 nan 8.250 nan 0.000 0.440 160 A N 0.539 123.351 122.820 -0.014 0.000 1.898 160 A HA -0.050 4.269 4.320 -0.000 0.000 0.216 160 A C 2.287 179.776 177.584 -0.157 0.000 1.181 160 A CA 1.514 53.469 52.037 -0.135 0.000 0.620 160 A CB -0.681 18.285 19.000 -0.057 0.000 0.819 160 A HN 0.331 nan 8.150 nan 0.000 0.442 161 L N -0.686 120.491 121.223 -0.076 0.000 2.012 161 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 161 L C 2.640 179.502 176.870 -0.013 0.000 1.073 161 L CA 1.925 56.776 54.840 0.018 0.000 0.748 161 L CB -0.445 41.733 42.059 0.199 0.000 0.891 161 L HN 0.357 nan 8.230 nan 0.000 0.431 162 K N -0.231 120.013 120.400 -0.260 0.000 2.057 162 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 162 K C 2.133 178.660 176.600 -0.123 0.000 1.049 162 K CA 1.071 57.186 56.287 -0.287 0.000 0.931 162 K CB -0.151 32.023 32.500 -0.543 0.000 0.714 162 K HN 0.230 nan 8.250 nan 0.000 0.440 163 L N 0.266 121.398 121.223 -0.151 0.000 2.017 163 L HA -0.152 4.187 4.340 -0.000 0.000 0.208 163 L C 2.363 179.155 176.870 -0.130 0.000 1.073 163 L CA 1.782 56.538 54.840 -0.139 0.000 0.745 163 L CB -0.845 41.084 42.059 -0.218 0.000 0.894 163 L HN 0.372 nan 8.230 nan 0.000 0.432 164 G N -0.791 107.918 108.800 -0.151 0.000 2.422 164 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.218 164 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.218 164 G C 1.092 175.973 174.900 -0.031 0.000 1.146 164 G CA 0.838 45.871 45.100 -0.112 0.000 0.769 164 G HN 0.344 nan 8.290 nan 0.000 0.547 165 D N 0.782 121.195 120.400 0.022 0.000 2.097 165 D HA -0.124 4.516 4.640 -0.000 0.000 0.195 165 D C 3.027 179.356 176.300 0.049 0.000 0.989 165 D CA 1.695 55.737 54.000 0.071 0.000 0.827 165 D CB -0.414 40.490 40.800 0.174 0.000 0.966 165 D HN 0.445 nan 8.370 nan 0.000 0.456 166 S N -0.315 115.404 115.700 0.032 0.000 2.402 166 S HA -0.091 4.379 4.470 -0.000 0.000 0.229 166 S C 1.616 176.226 174.600 0.017 0.000 1.021 166 S CA 0.594 58.809 58.200 0.026 0.000 0.974 166 S CB -0.116 63.092 63.200 0.013 0.000 0.800 166 S HN 0.072 nan 8.310 nan 0.000 0.484 167 L N 0.927 122.150 121.223 -0.000 0.000 2.640 167 L HA 0.420 4.760 4.340 -0.000 0.000 0.230 167 L C 0.410 177.285 176.870 0.007 0.000 1.123 167 L CA 0.282 55.124 54.840 0.003 0.000 0.900 167 L CB -1.096 40.955 42.059 -0.012 0.000 1.146 167 L HN 0.295 nan 8.230 nan 0.000 0.484 168 K N 0.880 121.282 120.400 0.004 0.000 3.419 168 K HA -0.199 4.121 4.320 -0.000 0.000 0.272 168 K C -0.269 176.324 176.600 -0.013 0.000 0.973 168 K CA 0.359 56.649 56.287 0.005 0.000 0.749 168 K CB -1.020 31.494 32.500 0.022 0.000 1.403 168 K HN 0.152 nan 8.250 nan 0.000 0.456 169 R N -0.441 120.036 120.500 -0.039 0.000 2.771 169 R HA 0.643 4.983 4.340 -0.000 0.000 0.274 169 R C -0.431 175.816 176.300 -0.088 0.000 0.987 169 R CA -0.522 55.540 56.100 -0.064 0.000 0.908 169 R CB 1.899 32.153 30.300 -0.077 0.000 1.213 169 R HN 0.274 nan 8.270 nan 0.000 0.468 170 A N 1.301 124.066 122.820 -0.091 0.000 2.279 170 A HA 0.621 4.941 4.320 -0.000 0.000 0.303 170 A C -0.405 177.084 177.584 -0.159 0.000 1.108 170 A CA -0.509 51.464 52.037 -0.107 0.000 0.830 170 A CB 0.927 19.874 19.000 -0.089 0.000 1.106 170 A HN 0.316 nan 8.150 nan 0.000 0.493 171 V N 3.567 123.377 119.914 -0.174 0.000 2.384 171 V HA 0.406 4.525 4.120 -0.000 0.000 0.287 171 V C -1.903 174.130 176.094 -0.103 0.000 1.020 171 V CA -1.164 60.987 62.300 -0.247 0.000 0.850 171 V CB 1.210 32.837 31.823 -0.327 0.000 0.987 171 V HN 0.937 nan 8.190 nan 0.000 0.436 172 P HA 0.304 nan 4.420 nan 0.000 0.274 172 P C -0.239 177.107 177.300 0.075 0.000 1.246 172 P CA -0.276 62.835 63.100 0.018 0.000 0.795 172 P CB 0.811 32.542 31.700 0.052 0.000 1.006 173 A N 1.473 124.320 122.820 0.044 0.000 2.587 173 A HA 0.007 4.327 4.320 -0.000 0.000 0.235 173 A C 0.827 178.459 177.584 0.081 0.000 1.044 173 A CA 0.670 52.738 52.037 0.053 0.000 0.754 173 A CB -0.923 18.094 19.000 0.028 0.000 0.968 173 A HN 0.755 nan 8.150 nan 0.000 0.509 174 D N -0.805 119.645 120.400 0.083 0.000 3.059 174 D HA -0.190 4.450 4.640 -0.000 0.000 0.220 174 D C -0.187 176.161 176.300 0.081 0.000 1.169 174 D CA 1.545 55.582 54.000 0.063 0.000 0.902 174 D CB -1.849 38.962 40.800 0.018 0.000 1.116 174 D HN 0.802 nan 8.370 nan 0.000 0.417 175 W N 2.916 124.198 121.300 -0.030 0.000 2.231 175 W HA 0.168 4.828 4.660 -0.000 0.000 0.341 175 W C -1.520 174.980 176.519 -0.032 0.000 1.298 175 W CA -0.753 56.572 57.345 -0.034 0.000 1.266 175 W CB 0.542 29.986 29.460 -0.028 0.000 1.172 175 W HN -0.112 nan 8.180 nan 0.000 0.568 176 P HA 0.066 nan 4.420 nan 0.000 0.254 176 P C -0.487 176.454 177.300 -0.598 0.000 1.494 176 P CA 0.411 62.608 63.100 -1.505 0.000 0.961 176 P CB 0.271 30.987 31.700 -1.641 0.000 1.493 177 N N 0.619 119.128 118.700 -0.320 0.000 2.467 177 N HA 0.052 4.791 4.740 -0.000 0.000 0.278 177 N C 0.060 175.510 175.510 -0.100 0.000 1.306 177 N CA -0.163 52.776 53.050 -0.184 0.000 0.905 177 N CB -0.205 38.193 38.487 -0.148 0.000 1.236 177 N HN 0.238 nan 8.380 nan 0.000 0.509 178 N N 1.156 119.813 118.700 -0.072 0.000 2.492 178 N HA -0.067 4.673 4.740 -0.000 0.000 0.262 178 N C 0.902 176.376 175.510 -0.061 0.000 1.202 178 N CA 0.312 53.345 53.050 -0.028 0.000 0.926 178 N CB 1.254 39.749 38.487 0.014 0.000 1.078 178 N HN 0.227 nan 8.380 nan 0.000 0.454 179 E N 3.250 123.423 120.200 -0.045 0.000 2.268 179 E HA -0.084 4.266 4.350 -0.000 0.000 0.195 179 E C 1.366 177.922 176.600 -0.074 0.000 0.995 179 E CA 0.947 57.317 56.400 -0.051 0.000 0.836 179 E CB 0.209 29.891 29.700 -0.031 0.000 0.763 179 E HN 0.716 nan 8.360 nan 0.000 0.491 180 I N 0.271 120.785 120.570 -0.093 0.000 2.556 180 I HA -0.031 4.138 4.170 -0.000 0.000 0.251 180 I C 2.030 177.973 176.117 -0.289 0.000 1.105 180 I CA 0.645 61.854 61.300 -0.151 0.000 1.436 180 I CB 0.180 38.116 38.000 -0.108 0.000 1.139 180 I HN 0.189 nan 8.210 nan 0.000 0.438 181 I N -2.466 117.880 120.570 -0.373 0.000 4.147 181 I HA 0.551 4.721 4.170 -0.000 0.000 0.329 181 I C 1.173 177.059 176.117 -0.387 0.000 1.424 181 I CA 0.018 60.889 61.300 -0.715 0.000 1.127 181 I CB 0.250 37.427 38.000 -1.372 0.000 1.128 181 I HN 0.241 nan 8.210 nan 0.000 0.417 182 G N 3.846 112.534 108.800 -0.187 0.000 2.602 182 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.310 182 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.310 182 G C 0.737 175.591 174.900 -0.077 0.000 1.183 182 G CA 0.909 45.943 45.100 -0.111 0.000 0.979 182 G HN 0.775 nan 8.290 nan 0.000 0.545 183 E N 1.940 122.123 120.200 -0.028 0.000 2.463 183 E HA 0.399 4.748 4.350 -0.000 0.000 0.193 183 E C 1.225 178.088 176.600 0.438 0.000 1.041 183 E CA 0.366 56.797 56.400 0.052 0.000 0.879 183 E CB -0.070 29.587 29.700 -0.071 0.000 0.997 183 E HN 0.925 nan 8.360 nan 0.000 0.478 184 G N 1.486 110.460 108.800 0.290 0.000 2.614 184 G HA2 0.319 4.279 3.960 -0.000 0.000 0.239 184 G HA3 0.319 4.279 3.960 -0.000 0.000 0.239 184 G C -0.414 174.687 174.900 0.336 0.000 1.240 184 G CA -0.295 45.050 45.100 0.409 0.000 0.842 184 G HN 0.159 nan 8.290 nan 0.000 0.584 185 L N 0.470 121.882 121.223 0.314 0.000 2.354 185 L HA 0.487 4.827 4.340 -0.000 0.000 0.269 185 L C -0.120 176.843 176.870 0.154 0.000 1.005 185 L CA -0.876 54.023 54.840 0.099 0.000 0.819 185 L CB 2.247 44.289 42.059 -0.028 0.000 1.311 185 L HN 0.337 nan 8.230 nan 0.000 0.423 186 I N 1.894 122.489 120.570 0.042 0.000 2.353 186 I HA 0.211 4.381 4.170 -0.000 0.000 0.293 186 I C -0.155 175.940 176.117 -0.037 0.000 0.992 186 I CA -0.718 60.609 61.300 0.046 0.000 1.268 186 I CB 1.858 39.824 38.000 -0.056 0.000 1.387 186 I HN 0.194 nan 8.210 nan 0.000 0.478 187 V N 8.358 128.218 119.914 -0.090 0.000 2.508 187 V HA 0.122 4.242 4.120 -0.000 0.000 0.281 187 V C -2.025 174.016 176.094 -0.088 0.000 1.041 187 V CA -1.443 60.748 62.300 -0.182 0.000 1.016 187 V CB 0.168 31.706 31.823 -0.474 0.000 0.984 187 V HN 0.598 nan 8.190 nan 0.000 0.478 188 P HA 0.122 nan 4.420 nan 0.000 0.264 188 P C -2.304 175.014 177.300 0.029 0.000 1.193 188 P CA -0.678 62.414 63.100 -0.014 0.000 0.763 188 P CB -0.209 31.490 31.700 -0.002 0.000 0.810 189 P HA 0.197 nan 4.420 nan 0.000 0.272 189 P C -2.552 174.874 177.300 0.209 0.000 1.223 189 P CA -1.400 61.789 63.100 0.149 0.000 0.784 189 P CB -0.630 31.162 31.700 0.154 0.000 0.923 190 P HA 0.094 nan 4.420 nan 0.000 0.272 190 P C 0.723 178.194 177.300 0.285 0.000 1.223 190 P CA 0.204 63.476 63.100 0.286 0.000 0.784 190 P CB 0.087 31.986 31.700 0.331 0.000 0.923 191 T N -3.428 111.222 114.554 0.159 0.000 3.040 191 T HA 0.219 4.569 4.350 -0.000 0.000 0.266 191 T C 0.371 175.107 174.700 0.058 0.000 1.005 191 T CA -0.067 62.105 62.100 0.120 0.000 0.906 191 T CB -0.537 68.381 68.868 0.083 0.000 1.082 191 T HN 0.531 nan 8.240 nan 0.000 0.531 192 T N -2.048 112.520 114.554 0.024 0.000 2.906 192 T HA 0.504 4.854 4.350 -0.000 0.000 0.295 192 T C 0.596 175.230 174.700 -0.111 0.000 1.075 192 T CA -0.754 61.327 62.100 -0.031 0.000 1.005 192 T CB 2.456 71.315 68.868 -0.015 0.000 1.136 192 T HN -0.071 nan 8.240 nan 0.000 0.498 193 E N 0.596 120.712 120.200 -0.140 0.000 2.038 193 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 193 E C 1.212 177.716 176.600 -0.159 0.000 1.000 193 E CA 1.845 58.122 56.400 -0.205 0.000 0.803 193 E CB -0.071 29.543 29.700 -0.144 0.000 0.750 193 E HN 0.680 nan 8.360 nan 0.000 0.448 194 D N 0.199 120.546 120.400 -0.089 0.000 2.117 194 D HA -0.180 4.460 4.640 -0.000 0.000 0.197 194 D C 1.894 178.172 176.300 -0.037 0.000 0.987 194 D CA 0.929 54.896 54.000 -0.055 0.000 0.829 194 D CB -0.312 40.469 40.800 -0.031 0.000 0.961 194 D HN 0.206 nan 8.370 nan 0.000 0.460 195 Q N 0.076 119.861 119.800 -0.024 0.000 2.124 195 Q HA -0.120 4.219 4.340 -0.000 0.000 0.202 195 Q C 2.017 178.038 176.000 0.034 0.000 0.977 195 Q CA 1.399 57.214 55.803 0.020 0.000 0.850 195 Q CB -0.025 28.740 28.738 0.045 0.000 0.901 195 Q HN 0.214 nan 8.270 nan 0.000 0.429 196 A N 1.807 124.601 122.820 -0.043 0.000 1.902 196 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 196 A C 2.044 179.610 177.584 -0.029 0.000 1.181 196 A CA 1.764 53.762 52.037 -0.064 0.000 0.623 196 A CB -0.583 18.065 19.000 -0.587 0.000 0.818 196 A HN 0.566 nan 8.150 nan 0.000 0.443 197 R N -0.587 119.864 120.500 -0.083 0.000 2.090 197 R HA 0.194 4.534 4.340 -0.000 0.000 0.228 197 R C 2.214 178.521 176.300 0.013 0.000 1.110 197 R CA 1.186 57.264 56.100 -0.037 0.000 0.973 197 R CB -0.633 29.631 30.300 -0.059 0.000 0.869 197 R HN 0.312 nan 8.270 nan 0.000 0.440 198 A N 2.031 124.862 122.820 0.018 0.000 1.902 198 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 198 A C 2.317 179.937 177.584 0.060 0.000 1.181 198 A CA 1.401 53.457 52.037 0.032 0.000 0.623 198 A CB -0.534 18.483 19.000 0.029 0.000 0.818 198 A HN 0.380 nan 8.150 nan 0.000 0.443 199 R N -1.394 119.167 120.500 0.102 0.000 2.081 199 R HA -0.120 4.219 4.340 -0.000 0.000 0.235 199 R C 1.995 178.379 176.300 0.140 0.000 1.131 199 R CA 1.819 58.014 56.100 0.158 0.000 0.960 199 R CB -0.244 30.197 30.300 0.235 0.000 0.856 199 R HN 0.372 nan 8.270 nan 0.000 0.436 200 M N 0.544 120.223 119.600 0.132 0.000 2.175 200 M HA -0.094 4.386 4.480 -0.000 0.000 0.264 200 M C 1.709 178.045 176.300 0.060 0.000 1.063 200 M CA 1.593 56.961 55.300 0.113 0.000 1.119 200 M CB -0.617 32.061 32.600 0.130 0.000 1.377 200 M HN 0.202 nan 8.290 nan 0.000 0.415 201 E N -0.068 120.157 120.200 0.042 0.000 2.152 201 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 201 E C 1.993 178.594 176.600 0.001 0.000 0.983 201 E CA 1.368 57.779 56.400 0.018 0.000 0.818 201 E CB -0.043 29.664 29.700 0.011 0.000 0.758 201 E HN 0.557 nan 8.360 nan 0.000 0.467 202 S N -0.046 115.653 115.700 -0.002 0.000 2.419 202 S HA -0.072 4.397 4.470 -0.000 0.000 0.233 202 S C 1.896 176.458 174.600 -0.064 0.000 1.016 202 S CA 0.749 58.926 58.200 -0.037 0.000 0.974 202 S CB -0.471 62.698 63.200 -0.052 0.000 0.786 202 S HN 0.371 nan 8.310 nan 0.000 0.492 203 G N 1.291 110.063 108.800 -0.046 0.000 2.233 203 G HA2 -0.416 3.543 3.960 -0.000 0.000 0.270 203 G HA3 -0.416 3.543 3.960 -0.000 0.000 0.270 203 G C 0.566 175.387 174.900 -0.132 0.000 1.011 203 G CA 0.780 45.843 45.100 -0.061 0.000 0.762 203 G HN 0.672 nan 8.290 nan 0.000 0.511 204 Q N -1.471 118.193 119.800 -0.227 0.000 2.170 204 Q HA 0.025 4.365 4.340 -0.000 0.000 0.203 204 Q C 0.401 176.058 176.000 -0.572 0.000 0.976 204 Q CA 0.999 56.514 55.803 -0.480 0.000 0.858 204 Q CB 0.029 28.313 28.738 -0.758 0.000 0.907 204 Q HN 0.724 nan 8.270 nan 0.000 0.433 205 Y N -0.761 119.486 120.300 -0.088 0.000 2.570 205 Y HA 0.434 4.984 4.550 -0.000 0.000 0.345 205 Y C -0.257 175.503 175.900 -0.233 0.000 1.014 205 Y CA -1.465 56.540 58.100 -0.158 0.000 1.063 205 Y CB 1.172 39.571 38.460 -0.102 0.000 1.272 205 Y HN -0.194 nan 8.280 nan 0.000 0.477 206 R N 0.990 121.332 120.500 -0.263 0.000 2.679 206 R HA 0.381 4.721 4.340 -0.000 0.000 0.268 206 R C -0.532 175.605 176.300 -0.271 0.000 1.044 206 R CA 0.211 56.040 56.100 -0.452 0.000 1.105 206 R CB 0.588 30.224 30.300 -1.107 0.000 0.989 206 R HN 0.585 nan 8.270 nan 0.000 0.447 207 S N 1.700 117.335 115.700 -0.108 0.000 2.548 207 S HA 0.275 4.744 4.470 -0.000 0.000 0.278 207 S C -0.555 173.980 174.600 -0.107 0.000 1.150 207 S CA -0.696 57.484 58.200 -0.034 0.000 0.907 207 S CB 1.055 64.252 63.200 -0.005 0.000 1.108 207 S HN 0.380 nan 8.310 nan 0.000 0.459 208 L N 2.809 123.876 121.223 -0.260 0.000 2.515 208 L HA 0.606 4.946 4.340 -0.000 0.000 0.223 208 L C 0.432 177.091 176.870 -0.352 0.000 1.079 208 L CA 1.007 55.632 54.840 -0.358 0.000 0.857 208 L CB -0.184 41.488 42.059 -0.645 0.000 1.050 208 L HN 0.765 nan 8.230 nan 0.000 0.476 209 D N -3.052 117.087 120.400 -0.436 0.000 2.755 209 D HA 0.043 4.683 4.640 -0.000 0.000 0.277 209 D C 0.474 176.530 176.300 -0.406 0.000 1.261 209 D CA -0.441 53.276 54.000 -0.472 0.000 0.759 209 D CB 0.294 40.603 40.800 -0.817 0.000 1.279 209 D HN -0.013 nan 8.370 nan 0.000 0.420 210 W N 1.215 122.464 121.300 -0.085 0.000 2.364 210 W HA -0.073 4.587 4.660 -0.000 0.000 0.281 210 W C 1.142 177.724 176.519 0.106 0.000 1.219 210 W CA 0.761 58.136 57.345 0.050 0.000 1.220 210 W CB -0.905 28.632 29.460 0.128 0.000 1.127 210 W HN 0.547 nan 8.180 nan 0.000 0.556 211 W N -1.626 119.273 121.300 -0.668 0.000 3.278 211 W HA 0.345 5.005 4.660 -0.000 0.000 0.308 211 W C -0.331 176.081 176.519 -0.178 0.000 1.253 211 W CA -0.812 56.183 57.345 -0.583 0.000 1.759 211 W CB -1.518 27.253 29.460 -1.148 0.000 1.093 211 W HN -0.147 nan 8.180 nan 0.000 0.648 212 F N 2.323 121.885 119.950 -0.646 0.000 2.686 212 F HA 0.449 4.975 4.527 -0.000 0.000 0.365 212 F C -0.855 174.832 175.800 -0.189 0.000 1.196 212 F CA -0.404 57.312 58.000 -0.474 0.000 1.198 212 F CB 0.230 38.677 39.000 -0.922 0.000 1.454 212 F HN -0.329 nan 8.300 nan 0.000 0.539 213 C N 4.482 123.941 119.300 0.265 0.000 2.456 213 C HA 0.633 5.093 4.460 -0.000 0.000 0.325 213 C C -0.770 174.371 174.990 0.251 0.000 1.217 213 C CA -0.536 58.592 59.018 0.183 0.000 1.687 213 C CB 1.039 28.775 27.740 -0.007 0.000 2.270 213 C HN 0.885 nan 8.230 nan 0.000 0.499 214 W N 2.475 123.782 121.300 0.012 0.000 3.042 214 W HA 0.704 5.364 4.660 -0.000 0.000 0.342 214 W C -1.599 174.962 176.519 0.069 0.000 1.240 214 W CA -0.782 56.573 57.345 0.017 0.000 1.166 214 W CB 0.916 30.450 29.460 0.123 0.000 1.469 214 W HN 0.711 nan 8.180 nan 0.000 0.579 215 D N -0.577 119.956 120.400 0.221 0.000 2.921 215 D HA 0.449 5.088 4.640 -0.000 0.000 0.329 215 D C -0.759 175.700 176.300 0.265 0.000 1.293 215 D CA -0.414 53.616 54.000 0.049 0.000 0.964 215 D CB 1.191 42.058 40.800 0.112 0.000 1.435 215 D HN 0.296 nan 8.370 nan 0.000 0.548 216 T N -2.446 112.206 114.554 0.164 0.000 3.466 216 T HA 0.449 4.799 4.350 -0.000 0.000 0.297 216 T C -2.007 172.781 174.700 0.146 0.000 1.640 216 T CA -0.900 61.330 62.100 0.217 0.000 1.631 216 T CB 0.781 69.777 68.868 0.213 0.000 0.928 216 T HN 0.295 nan 8.240 nan 0.000 0.688 217 P HA 0.340 nan 4.420 nan 0.000 0.245 217 P C 0.568 177.923 177.300 0.092 0.000 1.203 217 P CA -0.119 63.038 63.100 0.095 0.000 0.792 217 P CB 0.083 31.832 31.700 0.081 0.000 0.997 218 A N 1.184 124.082 122.820 0.130 0.000 2.425 218 A HA 0.426 4.746 4.320 -0.000 0.000 0.249 218 A C 0.812 178.467 177.584 0.118 0.000 1.084 218 A CA -0.151 51.970 52.037 0.141 0.000 0.781 218 A CB -0.031 19.130 19.000 0.269 0.000 1.019 218 A HN 0.311 nan 8.150 nan 0.000 0.490 219 S N 1.624 117.376 115.700 0.086 0.000 2.584 219 S HA 0.167 4.637 4.470 -0.000 0.000 0.270 219 S C 1.106 175.737 174.600 0.052 0.000 1.346 219 S CA 0.192 58.426 58.200 0.057 0.000 1.018 219 S CB 0.671 63.892 63.200 0.036 0.000 0.899 219 S HN 0.816 nan 8.310 nan 0.000 0.542 220 R N 1.150 121.665 120.500 0.026 0.000 2.117 220 R HA -0.158 4.182 4.340 -0.000 0.000 0.243 220 R C 1.447 177.736 176.300 -0.019 0.000 1.143 220 R CA 2.454 58.554 56.100 0.000 0.000 0.968 220 R CB -0.741 29.554 30.300 -0.009 0.000 0.863 220 R HN 0.844 nan 8.270 nan 0.000 0.444 221 D N 0.031 120.424 120.400 -0.011 0.000 2.117 221 D HA -0.145 4.494 4.640 -0.000 0.000 0.198 221 D C 1.133 177.415 176.300 -0.031 0.000 0.982 221 D CA 1.266 55.250 54.000 -0.028 0.000 0.828 221 D CB -0.204 40.584 40.800 -0.019 0.000 0.967 221 D HN 0.331 nan 8.370 nan 0.000 0.464 222 D N 0.880 121.290 120.400 0.017 0.000 2.104 222 D HA -0.110 4.530 4.640 -0.000 0.000 0.194 222 D C 2.421 178.760 176.300 0.064 0.000 0.994 222 D CA 0.537 54.579 54.000 0.070 0.000 0.830 222 D CB -0.309 40.580 40.800 0.148 0.000 0.959 222 D HN 0.062 nan 8.370 nan 0.000 0.452 223 V N 1.403 121.335 119.914 0.030 0.000 2.295 223 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 223 V C 2.298 178.230 176.094 -0.269 0.000 1.049 223 V CA 1.708 63.909 62.300 -0.165 0.000 1.024 223 V CB -0.457 31.294 31.823 -0.121 0.000 0.648 223 V HN 0.205 nan 8.190 nan 0.000 0.447 224 E N -0.607 119.482 120.200 -0.184 0.000 2.152 224 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 224 E C 2.287 178.724 176.600 -0.271 0.000 0.983 224 E CA 0.707 56.983 56.400 -0.206 0.000 0.818 224 E CB -0.070 29.547 29.700 -0.139 0.000 0.758 224 E HN 0.554 nan 8.360 nan 0.000 0.467 225 E N 0.782 120.815 120.200 -0.279 0.000 2.077 225 E HA -0.154 4.195 4.350 -0.000 0.000 0.193 225 E C 2.071 178.161 176.600 -0.849 0.000 0.989 225 E CA 1.022 57.163 56.400 -0.432 0.000 0.800 225 E CB -0.198 29.332 29.700 -0.284 0.000 0.746 225 E HN 0.217 nan 8.360 nan 0.000 0.452 226 A N 1.284 123.732 122.820 -0.620 0.000 1.898 226 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 226 A C 2.214 179.488 177.584 -0.517 0.000 1.181 226 A CA 1.644 53.314 52.037 -0.611 0.000 0.620 226 A CB -0.468 18.415 19.000 -0.195 0.000 0.819 226 A HN 0.127 nan 8.150 nan 0.000 0.442 227 R N -0.395 119.838 120.500 -0.445 0.000 2.115 227 R HA -0.116 4.224 4.340 -0.000 0.000 0.230 227 R C 2.385 178.530 176.300 -0.258 0.000 1.111 227 R CA 1.467 57.374 56.100 -0.322 0.000 0.976 227 R CB -0.257 29.866 30.300 -0.295 0.000 0.870 227 R HN 0.571 nan 8.270 nan 0.000 0.445 228 R N -0.378 119.929 120.500 -0.323 0.000 2.096 228 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 228 R C 1.678 177.906 176.300 -0.119 0.000 1.127 228 R CA 1.721 57.688 56.100 -0.222 0.000 0.968 228 R CB -0.392 29.770 30.300 -0.229 0.000 0.861 228 R HN 0.396 nan 8.270 nan 0.000 0.440 229 Y N 0.703 120.934 120.300 -0.114 0.000 2.128 229 Y HA -0.250 4.300 4.550 -0.000 0.000 0.284 229 Y C 2.318 178.156 175.900 -0.103 0.000 1.154 229 Y CA 0.812 58.840 58.100 -0.121 0.000 1.149 229 Y CB -0.210 38.168 38.460 -0.136 0.000 0.976 229 Y HN 0.044 nan 8.280 nan 0.000 0.505 230 L N -0.151 121.096 121.223 0.039 0.000 2.093 230 L HA -0.187 4.152 4.340 -0.000 0.000 0.208 230 L C 2.641 179.495 176.870 -0.027 0.000 1.085 230 L CA 1.228 56.065 54.840 -0.005 0.000 0.755 230 L CB -0.511 41.525 42.059 -0.038 0.000 0.904 230 L HN 0.156 nan 8.230 nan 0.000 0.435 231 R N 0.652 121.123 120.500 -0.048 0.000 2.091 231 R HA -0.216 4.123 4.340 -0.000 0.000 0.238 231 R C 2.509 178.792 176.300 -0.029 0.000 1.136 231 R CA 1.663 57.735 56.100 -0.047 0.000 0.959 231 R CB -0.188 30.073 30.300 -0.064 0.000 0.856 231 R HN 0.202 nan 8.270 nan 0.000 0.437 232 R N -0.033 120.456 120.500 -0.017 0.000 2.081 232 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 232 R C 2.085 178.376 176.300 -0.015 0.000 1.131 232 R CA 1.555 57.648 56.100 -0.010 0.000 0.960 232 R CB -0.383 29.919 30.300 0.003 0.000 0.856 232 R HN 0.317 nan 8.270 nan 0.000 0.436 233 A N 0.588 123.398 122.820 -0.016 0.000 1.940 233 A HA -0.102 4.217 4.320 -0.000 0.000 0.219 233 A C 2.233 179.806 177.584 -0.018 0.000 1.176 233 A CA 1.762 53.784 52.037 -0.024 0.000 0.631 233 A CB -0.617 18.368 19.000 -0.025 0.000 0.814 233 A HN 0.558 nan 8.150 nan 0.000 0.446 234 A N -1.024 121.786 122.820 -0.017 0.000 2.178 234 A HA 0.174 4.493 4.320 -0.000 0.000 0.211 234 A C 0.888 178.464 177.584 -0.013 0.000 1.157 234 A CA -0.019 52.009 52.037 -0.015 0.000 0.780 234 A CB -0.100 18.887 19.000 -0.020 0.000 0.828 234 A HN 0.551 nan 8.150 nan 0.000 0.476 235 E N 1.082 121.274 120.200 -0.013 0.000 2.290 235 E HA 0.131 4.481 4.350 -0.000 0.000 0.277 235 E C -0.223 176.375 176.600 -0.003 0.000 1.035 235 E CA -0.313 56.081 56.400 -0.010 0.000 0.873 235 E CB 0.555 30.248 29.700 -0.011 0.000 1.029 235 E HN 0.307 nan 8.360 nan 0.000 0.419 236 K N 5.154 125.554 120.400 0.000 0.000 2.447 236 K HA 0.093 4.413 4.320 -0.000 0.000 0.281 236 K C -2.206 174.400 176.600 0.010 0.000 1.031 236 K CA -1.290 55.002 56.287 0.008 0.000 1.019 236 K CB 0.335 32.841 32.500 0.009 0.000 0.918 236 K HN 0.189 nan 8.250 nan 0.000 0.476 237 P HA -0.002 nan 4.420 nan 0.000 0.268 237 P C -0.319 176.991 177.300 0.017 0.000 1.204 237 P CA -0.065 63.046 63.100 0.018 0.000 0.768 237 P CB 1.196 32.914 31.700 0.030 0.000 0.842 238 A N 3.331 126.158 122.820 0.010 0.000 1.969 238 A HA -0.085 4.234 4.320 -0.000 0.000 0.218 238 A C 0.917 178.504 177.584 0.005 0.000 1.169 238 A CA 1.404 53.444 52.037 0.006 0.000 0.635 238 A CB -0.360 18.640 19.000 0.001 0.000 0.810 238 A HN 0.559 nan 8.150 nan 0.000 0.445 239 K N -0.486 119.918 120.400 0.007 0.000 2.543 239 K HA 0.548 4.868 4.320 -0.000 0.000 0.255 239 K C -1.669 174.939 176.600 0.014 0.000 0.934 239 K CA -0.577 55.710 56.287 -0.001 0.000 0.810 239 K CB 1.278 33.768 32.500 -0.016 0.000 1.315 239 K HN 0.219 nan 8.250 nan 0.000 0.433 240 L N 5.576 126.810 121.223 0.018 0.000 2.326 240 L HA 0.274 4.614 4.340 -0.000 0.000 0.278 240 L C 1.433 178.323 176.870 0.032 0.000 1.092 240 L CA -0.463 54.424 54.840 0.079 0.000 0.810 240 L CB 0.881 43.071 42.059 0.217 0.000 1.153 240 L HN 0.686 nan 8.230 nan 0.000 0.439 241 L N 2.329 123.605 121.223 0.088 0.000 2.275 241 L HA -0.222 4.118 4.340 -0.000 0.000 0.215 241 L C 2.164 179.083 176.870 0.081 0.000 1.119 241 L CA 1.135 56.013 54.840 0.062 0.000 0.790 241 L CB -0.423 41.683 42.059 0.079 0.000 0.919 241 L HN 0.739 nan 8.230 nan 0.000 0.443 242 Y N -0.096 120.229 120.300 0.042 0.000 2.314 242 Y HA -0.120 4.430 4.550 -0.000 0.000 0.293 242 Y C 2.121 178.042 175.900 0.036 0.000 1.129 242 Y CA 0.840 58.971 58.100 0.050 0.000 1.201 242 Y CB -0.517 37.982 38.460 0.065 0.000 0.999 242 Y HN 0.116 nan 8.280 nan 0.000 0.541 243 E N 1.161 120.832 120.200 -0.882 0.000 2.051 243 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 243 E C 0.757 177.183 176.600 -0.289 0.000 0.991 243 E CA 1.337 57.308 56.400 -0.714 0.000 0.799 243 E CB -0.125 29.248 29.700 -0.545 0.000 0.748 243 E HN 0.672 nan 8.360 nan 0.000 0.449 244 E N 0.000 120.091 120.200 -0.182 0.000 2.725 244 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 244 E CA 0.000 56.339 56.400 -0.102 0.000 0.976 244 E CB 0.000 29.659 29.700 -0.068 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440