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 2xzv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDVAGLTDCG LIRKSNQDAF YIDEKHQRFF IVADGMXXXX GGEEASRLAV DATA SEQUENCE DHIRQYLETH LEDLQHDPVT LLRQAFLAAN HAIVEQQRQN SARADMGTTA DATA SEQUENCE VVILLDEKGD RAWCAHVGDS RIYRWRKDQL QQITSDHTWI AQAVQLGSLT DATA SEQUENCE IEQARQHPWR HVLSQCLGRE DLSQIDIQPI DLEPGDRLLL CSAGLTEELT DATA SEQUENCE DDVISIYLSE PNVQKAAAAL VDAAKTHGGR DNVTVVVISV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.019 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.627 32.600 0.045 0.000 1.302 2 D N 1.392 121.789 120.400 -0.005 0.000 2.342 2 D HA 0.774 5.802 4.640 0.646 0.000 0.243 2 D C -1.437 174.839 176.300 -0.040 0.000 1.019 2 D CA -0.385 53.606 54.000 -0.016 0.000 0.864 2 D CB 3.164 43.947 40.800 -0.027 0.000 1.315 2 D HN 0.564 nan 8.370 nan 0.000 0.468 3 V N -0.060 119.837 119.914 -0.028 0.000 2.971 3 V HA 0.822 5.329 4.120 0.646 0.000 0.309 3 V C -1.686 174.386 176.094 -0.036 0.000 1.130 3 V CA -0.411 61.859 62.300 -0.049 0.000 0.964 3 V CB 1.912 33.745 31.823 0.017 0.000 1.029 3 V HN 0.772 nan 8.190 nan 0.000 0.427 4 A N 3.609 126.389 122.820 -0.066 0.000 2.486 4 A HA 0.997 5.705 4.320 0.646 0.000 0.300 4 A C -0.350 177.169 177.584 -0.109 0.000 1.048 4 A CA -0.050 51.948 52.037 -0.065 0.000 0.696 4 A CB 1.993 20.942 19.000 -0.084 0.000 1.278 4 A HN 1.814 nan 8.150 nan 0.000 0.405 5 G N -0.277 108.454 108.800 -0.116 0.000 2.563 5 G HA2 0.718 5.065 3.960 0.646 0.000 0.302 5 G HA3 0.718 5.065 3.960 0.646 0.000 0.302 5 G C -1.955 172.678 174.900 -0.446 0.000 1.301 5 G CA -0.518 44.348 45.100 -0.390 0.000 0.965 5 G HN 1.298 nan 8.290 nan 0.000 0.480 6 L N 0.345 121.145 121.223 -0.704 0.000 2.549 6 L HA 0.802 5.529 4.340 0.646 0.000 0.259 6 L C -0.464 176.197 176.870 -0.347 0.000 0.934 6 L CA -0.335 54.296 54.840 -0.350 0.000 0.865 6 L CB 2.360 44.303 42.059 -0.193 0.000 1.352 6 L HN 0.711 nan 8.230 nan 0.000 0.410 7 T N 2.548 117.082 114.554 -0.033 0.000 2.907 7 T HA 0.670 5.408 4.350 0.646 0.000 0.292 7 T C -1.981 172.747 174.700 0.047 0.000 1.043 7 T CA -0.349 61.779 62.100 0.047 0.000 1.003 7 T CB 1.153 70.167 68.868 0.243 0.000 1.084 7 T HN 0.716 nan 8.240 nan 0.000 0.483 8 D N 1.868 122.284 120.400 0.027 0.000 2.947 8 D HA 0.191 5.218 4.640 0.646 0.000 0.224 8 D C 0.732 177.044 176.300 0.020 0.000 1.230 8 D CA -0.510 53.500 54.000 0.016 0.000 0.871 8 D CB 2.180 42.974 40.800 -0.010 0.000 1.671 8 D HN 0.616 nan 8.370 nan 0.000 0.507 9 C N 2.999 122.312 119.300 0.022 0.000 2.419 9 C HA 0.292 5.140 4.460 0.646 0.000 0.281 9 C C 1.371 176.369 174.990 0.013 0.000 1.336 9 C CA 1.605 60.635 59.018 0.021 0.000 1.770 9 C CB -1.629 26.123 27.740 0.020 0.000 1.929 9 C HN 0.845 nan 8.230 nan 0.000 0.509 10 G N -0.598 108.207 108.800 0.007 0.000 2.660 10 G HA2 -0.178 4.170 3.960 0.646 0.000 0.215 10 G HA3 -0.178 4.170 3.960 0.646 0.000 0.215 10 G C 0.107 175.010 174.900 0.005 0.000 1.345 10 G CA -0.046 45.056 45.100 0.004 0.000 0.877 10 G HN 0.430 nan 8.290 nan 0.000 0.549 11 L N 0.064 121.290 121.223 0.006 0.000 2.513 11 L HA 0.270 4.998 4.340 0.646 0.000 0.222 11 L C 2.226 179.100 176.870 0.006 0.000 1.096 11 L CA 0.126 54.969 54.840 0.004 0.000 0.857 11 L CB -0.271 41.790 42.059 0.002 0.000 1.026 11 L HN 0.488 nan 8.230 nan 0.000 0.469 12 I N -1.323 119.253 120.570 0.009 0.000 3.136 12 I HA 0.103 4.660 4.170 0.646 0.000 0.262 12 I C 1.196 177.321 176.117 0.012 0.000 1.132 12 I CA 0.239 61.545 61.300 0.010 0.000 1.450 12 I CB -0.381 37.626 38.000 0.012 0.000 1.315 12 I HN 0.081 nan 8.210 nan 0.000 0.460 13 R N 2.365 122.874 120.500 0.014 0.000 2.698 13 R HA -0.012 4.716 4.340 0.646 0.000 0.266 13 R C 1.117 177.427 176.300 0.015 0.000 1.026 13 R CA 0.223 56.333 56.100 0.016 0.000 1.102 13 R CB 0.415 30.726 30.300 0.017 0.000 0.978 13 R HN 0.246 nan 8.270 nan 0.000 0.436 14 K N 0.445 120.854 120.400 0.016 0.000 2.167 14 K HA -0.034 4.673 4.320 0.646 0.000 0.203 14 K C 0.638 177.248 176.600 0.016 0.000 1.052 14 K CA 1.061 57.357 56.287 0.015 0.000 0.956 14 K CB 0.219 32.728 32.500 0.015 0.000 0.735 14 K HN 0.719 nan 8.250 nan 0.000 0.451 15 S N -0.322 115.389 115.700 0.019 0.000 2.618 15 S HA 0.319 5.176 4.470 0.646 0.000 0.277 15 S C -1.264 173.351 174.600 0.025 0.000 1.138 15 S CA -1.186 57.026 58.200 0.021 0.000 0.844 15 S CB 1.680 64.892 63.200 0.020 0.000 1.127 15 S HN -0.015 nan 8.310 nan 0.000 0.474 16 N N 0.901 119.618 118.700 0.029 0.000 2.457 16 N HA 0.321 5.449 4.740 0.646 0.000 0.250 16 N C -0.117 175.417 175.510 0.040 0.000 0.982 16 N CA -0.340 52.732 53.050 0.036 0.000 0.941 16 N CB 1.064 39.577 38.487 0.044 0.000 1.120 16 N HN 0.722 nan 8.380 nan 0.000 0.505 17 Q N 0.892 120.716 119.800 0.040 0.000 2.247 17 Q HA 0.154 4.882 4.340 0.646 0.000 0.204 17 Q C -0.726 175.306 176.000 0.053 0.000 0.872 17 Q CA -0.250 55.578 55.803 0.041 0.000 0.951 17 Q CB 0.594 29.353 28.738 0.035 0.000 1.099 17 Q HN 0.557 nan 8.270 nan 0.000 0.501 18 D N 0.935 121.375 120.400 0.066 0.000 2.313 18 D HA 0.495 5.522 4.640 0.646 0.000 0.247 18 D C -0.557 175.814 176.300 0.119 0.000 1.094 18 D CA 0.134 54.189 54.000 0.092 0.000 0.925 18 D CB 1.276 42.135 40.800 0.097 0.000 1.188 18 D HN 0.183 nan 8.370 nan 0.000 0.430 19 A N 0.724 123.636 122.820 0.152 0.000 2.594 19 A HA 0.770 5.478 4.320 0.646 0.000 0.291 19 A C -1.537 176.219 177.584 0.287 0.000 1.105 19 A CA -0.805 51.333 52.037 0.169 0.000 0.694 19 A CB 1.154 20.201 19.000 0.077 0.000 1.291 19 A HN 0.485 nan 8.150 nan 0.000 0.410 20 F N -1.380 118.631 119.950 0.102 0.000 2.686 20 F HA 0.840 5.754 4.527 0.645 0.000 0.311 20 F C -1.606 174.318 175.800 0.207 0.000 1.128 20 F CA -1.238 56.844 58.000 0.137 0.000 0.946 20 F CB 1.202 40.263 39.000 0.101 0.000 1.336 20 F HN 0.779 nan 8.300 nan 0.000 0.457 21 Y N 2.364 122.757 120.300 0.155 0.000 2.470 21 Y HA 0.761 5.698 4.550 0.645 0.000 0.341 21 Y C -1.896 174.123 175.900 0.198 0.000 1.021 21 Y CA -1.508 56.612 58.100 0.034 0.000 1.025 21 Y CB 1.755 40.237 38.460 0.035 0.000 1.266 21 Y HN 0.749 nan 8.280 nan 0.000 0.448 22 I N 4.727 124.847 120.570 -0.750 0.000 2.433 22 I HA 0.220 4.778 4.170 0.646 0.000 0.292 22 I C -0.850 174.559 176.117 -1.180 0.000 1.001 22 I CA -0.920 60.037 61.300 -0.571 0.000 1.119 22 I CB 1.632 39.584 38.000 -0.079 0.000 1.289 22 I HN 0.586 nan 8.210 nan 0.000 0.438 23 D N 6.281 126.068 120.400 -1.022 0.000 2.441 23 D HA -0.002 5.026 4.640 0.646 0.000 0.243 23 D C 0.970 176.991 176.300 -0.466 0.000 1.257 23 D CA 0.302 53.816 54.000 -0.810 0.000 1.027 23 D CB 0.624 40.722 40.800 -1.170 0.000 1.084 23 D HN 0.354 nan 8.370 nan 0.000 0.514 24 E N 2.554 122.546 120.200 -0.346 0.000 2.208 24 E HA -0.141 4.596 4.350 0.646 0.000 0.193 24 E C 1.398 177.889 176.600 -0.181 0.000 0.988 24 E CA 0.520 56.802 56.400 -0.196 0.000 0.828 24 E CB 0.193 29.801 29.700 -0.153 0.000 0.763 24 E HN 0.330 nan 8.360 nan 0.000 0.478 25 K N 0.421 120.679 120.400 -0.237 0.000 2.001 25 K HA -0.104 4.603 4.320 0.646 0.000 0.208 25 K C 1.564 177.877 176.600 -0.479 0.000 1.048 25 K CA 1.405 57.459 56.287 -0.388 0.000 0.932 25 K CB 0.018 32.213 32.500 -0.508 0.000 0.715 25 K HN 0.162 nan 8.250 nan 0.000 0.437 26 H N -0.687 118.338 119.070 -0.075 0.000 3.058 26 H HA 0.242 5.186 4.556 0.646 0.000 0.266 26 H C -0.240 175.057 175.328 -0.052 0.000 1.135 26 H CA 0.163 56.187 56.048 -0.041 0.000 1.174 26 H CB 0.651 30.406 29.762 -0.012 0.000 1.581 26 H HN 0.260 nan 8.280 nan 0.000 0.553 27 Q N 0.773 120.540 119.800 -0.056 0.000 2.457 27 Q HA -0.209 4.518 4.340 0.646 0.000 0.283 27 Q C 0.955 176.935 176.000 -0.033 0.000 1.234 27 Q CA 0.171 55.954 55.803 -0.034 0.000 0.877 27 Q CB -0.493 28.341 28.738 0.160 0.000 1.250 27 Q HN 0.275 nan 8.270 nan 0.000 0.481 28 R N -0.393 119.993 120.500 -0.190 0.000 2.189 28 R HA 0.155 4.882 4.340 0.646 0.000 0.203 28 R C 0.708 177.005 176.300 -0.005 0.000 1.012 28 R CA 1.107 57.221 56.100 0.024 0.000 1.015 28 R CB 0.329 30.743 30.300 0.190 0.000 0.938 28 R HN 0.369 nan 8.270 nan 0.000 0.472 29 F N -2.143 117.465 119.950 -0.569 0.000 2.645 29 F HA 0.678 5.592 4.527 0.646 0.000 0.310 29 F C -1.389 173.851 175.800 -0.933 0.000 1.102 29 F CA -2.117 55.600 58.000 -0.472 0.000 0.952 29 F CB 1.033 40.009 39.000 -0.040 0.000 1.326 29 F HN -0.267 nan 8.300 nan 0.000 0.456 30 F N 2.008 122.196 119.950 0.398 0.000 2.608 30 F HA 0.760 5.674 4.527 0.645 0.000 0.309 30 F C -0.997 175.005 175.800 0.336 0.000 1.103 30 F CA -1.056 57.104 58.000 0.266 0.000 0.954 30 F CB 2.266 41.357 39.000 0.152 0.000 1.267 30 F HN 0.466 nan 8.300 nan 0.000 0.444 31 I N 2.916 123.773 120.570 0.479 0.000 2.607 31 I HA 0.649 5.206 4.170 0.646 0.000 0.290 31 I C -1.356 174.969 176.117 0.347 0.000 1.129 31 I CA -0.978 60.550 61.300 0.379 0.000 1.042 31 I CB 2.335 40.541 38.000 0.343 0.000 1.242 31 I HN 0.274 nan 8.210 nan 0.000 0.421 32 V N 4.090 124.167 119.914 0.270 0.000 2.789 32 V HA 0.898 5.405 4.120 0.646 0.000 0.311 32 V C -0.422 175.780 176.094 0.180 0.000 1.073 32 V CA -0.459 61.985 62.300 0.240 0.000 0.921 32 V CB 1.955 33.889 31.823 0.184 0.000 1.009 32 V HN 0.861 nan 8.190 nan 0.000 0.426 33 A N 2.536 125.452 122.820 0.159 0.000 2.449 33 A HA 0.788 5.496 4.320 0.646 0.000 0.302 33 A C -1.521 176.124 177.584 0.102 0.000 1.048 33 A CA -0.471 51.633 52.037 0.113 0.000 0.708 33 A CB 1.789 20.836 19.000 0.079 0.000 1.274 33 A HN 0.751 nan 8.150 nan 0.000 0.410 34 D N 1.854 122.305 120.400 0.085 0.000 2.454 34 D HA 0.512 5.540 4.640 0.646 0.000 0.247 34 D C 0.500 176.834 176.300 0.056 0.000 1.129 34 D CA 0.264 54.305 54.000 0.068 0.000 0.877 34 D CB 1.035 41.873 40.800 0.062 0.000 1.082 34 D HN 0.732 nan 8.370 nan 0.000 0.537 35 G N 2.786 111.616 108.800 0.049 0.000 2.599 35 G HA2 0.588 4.936 3.960 0.646 0.000 0.264 35 G HA3 0.588 4.936 3.960 0.646 0.000 0.264 35 G C 0.256 175.177 174.900 0.036 0.000 1.200 35 G CA -0.343 44.781 45.100 0.040 0.000 0.896 35 G HN 0.608 nan 8.290 nan 0.000 0.536 42 G N 0.350 109.163 108.800 0.021 0.000 2.443 42 G HA2 -0.091 4.257 3.960 0.646 0.000 0.219 42 G HA3 -0.091 4.257 3.960 0.646 0.000 0.219 42 G C 1.150 176.065 174.900 0.026 0.000 1.131 42 G CA 1.356 46.471 45.100 0.025 0.000 0.775 42 G HN 0.596 nan 8.290 nan 0.000 0.547 43 E N 0.350 120.565 120.200 0.025 0.000 2.107 43 E HA -0.093 4.644 4.350 0.646 0.000 0.191 43 E C 2.176 178.790 176.600 0.023 0.000 0.982 43 E CA 1.152 57.567 56.400 0.026 0.000 0.809 43 E CB -0.173 29.541 29.700 0.023 0.000 0.756 43 E HN 0.584 nan 8.360 nan 0.000 0.459 44 E N 0.113 120.325 120.200 0.020 0.000 2.051 44 E HA -0.230 4.508 4.350 0.646 0.000 0.192 44 E C 1.929 178.542 176.600 0.023 0.000 0.991 44 E CA 1.271 57.683 56.400 0.020 0.000 0.799 44 E CB -0.220 29.491 29.700 0.018 0.000 0.748 44 E HN 0.338 nan 8.360 nan 0.000 0.449 45 A N 0.872 123.703 122.820 0.019 0.000 1.883 45 A HA -0.235 4.472 4.320 0.646 0.000 0.217 45 A C 2.416 180.011 177.584 0.019 0.000 1.186 45 A CA 2.448 54.494 52.037 0.015 0.000 0.624 45 A CB -1.008 18.000 19.000 0.012 0.000 0.822 45 A HN 0.486 nan 8.150 nan 0.000 0.444 46 S N -0.347 115.368 115.700 0.026 0.000 2.402 46 S HA -0.193 4.665 4.470 0.646 0.000 0.229 46 S C 2.056 176.674 174.600 0.031 0.000 1.021 46 S CA 1.240 59.460 58.200 0.032 0.000 0.974 46 S CB -0.471 62.757 63.200 0.047 0.000 0.800 46 S HN 0.634 nan 8.310 nan 0.000 0.484 47 R N 0.970 121.486 120.500 0.027 0.000 2.075 47 R HA 0.092 4.820 4.340 0.646 0.000 0.232 47 R C 2.335 178.650 176.300 0.026 0.000 1.126 47 R CA 1.240 57.350 56.100 0.018 0.000 0.963 47 R CB -0.463 29.844 30.300 0.011 0.000 0.858 47 R HN 0.466 nan 8.270 nan 0.000 0.435 48 L N 0.498 121.751 121.223 0.050 0.000 2.046 48 L HA -0.154 4.573 4.340 0.646 0.000 0.208 48 L C 2.758 179.699 176.870 0.118 0.000 1.077 48 L CA 1.378 56.290 54.840 0.120 0.000 0.747 48 L CB -0.571 41.547 42.059 0.099 0.000 0.896 48 L HN 0.333 nan 8.230 nan 0.000 0.432 49 A N -0.269 122.571 122.820 0.033 0.000 1.865 49 A HA -0.182 4.526 4.320 0.646 0.000 0.217 49 A C 2.302 179.867 177.584 -0.031 0.000 1.191 49 A CA 2.078 54.100 52.037 -0.024 0.000 0.623 49 A CB -0.948 18.020 19.000 -0.052 0.000 0.826 49 A HN 0.191 nan 8.150 nan 0.000 0.444 50 V N 0.669 120.579 119.914 -0.006 0.000 2.261 50 V HA -0.263 4.245 4.120 0.646 0.000 0.246 50 V C 2.254 178.318 176.094 -0.051 0.000 1.047 50 V CA 2.359 64.660 62.300 0.002 0.000 1.015 50 V CB -0.937 30.911 31.823 0.042 0.000 0.642 50 V HN 0.500 nan 8.190 nan 0.000 0.446 51 D N -1.126 119.231 120.400 -0.072 0.000 2.104 51 D HA -0.164 4.863 4.640 0.646 0.000 0.194 51 D C 2.170 178.356 176.300 -0.191 0.000 0.994 51 D CA 1.436 55.339 54.000 -0.163 0.000 0.830 51 D CB -0.331 40.363 40.800 -0.176 0.000 0.959 51 D HN 0.512 nan 8.370 nan 0.000 0.452 52 H N -0.053 118.976 119.070 -0.069 0.000 2.395 52 H HA 0.063 5.007 4.556 0.646 0.000 0.299 52 H C 2.452 177.751 175.328 -0.048 0.000 1.070 52 H CA 0.532 56.555 56.048 -0.042 0.000 1.356 52 H CB 0.129 29.870 29.762 -0.036 0.000 1.401 52 H HN 0.178 nan 8.280 nan 0.000 0.524 53 I N 0.503 121.065 120.570 -0.012 0.000 2.252 53 I HA -0.254 4.304 4.170 0.646 0.000 0.245 53 I C 2.893 178.935 176.117 -0.124 0.000 1.102 53 I CA 0.961 62.203 61.300 -0.095 0.000 1.385 53 I CB -0.191 37.677 38.000 -0.219 0.000 1.064 53 I HN 0.105 nan 8.210 nan 0.000 0.414 54 R N 1.074 121.499 120.500 -0.124 0.000 2.080 54 R HA -0.242 4.486 4.340 0.646 0.000 0.236 54 R C 2.269 178.478 176.300 -0.152 0.000 1.137 54 R CA 1.933 57.942 56.100 -0.150 0.000 0.943 54 R CB -0.247 29.891 30.300 -0.271 0.000 0.846 54 R HN 0.412 nan 8.270 nan 0.000 0.431 55 Q N -1.036 118.694 119.800 -0.118 0.000 2.119 55 Q HA -0.214 4.514 4.340 0.646 0.000 0.201 55 Q C 1.897 177.879 176.000 -0.030 0.000 0.972 55 Q CA 1.723 57.474 55.803 -0.087 0.000 0.847 55 Q CB -0.198 28.468 28.738 -0.121 0.000 0.903 55 Q HN 0.431 nan 8.270 nan 0.000 0.433 56 Y N 1.191 121.457 120.300 -0.057 0.000 2.145 56 Y HA -0.223 4.716 4.550 0.648 0.000 0.286 56 Y C 1.867 177.769 175.900 0.005 0.000 1.145 56 Y CA 1.399 59.527 58.100 0.047 0.000 1.148 56 Y CB -0.063 38.416 38.460 0.032 0.000 0.981 56 Y HN 0.014 nan 8.280 nan 0.000 0.507 57 L N -0.314 120.893 121.223 -0.026 0.000 2.046 57 L HA -0.226 4.502 4.340 0.646 0.000 0.208 57 L C 2.306 179.074 176.870 -0.170 0.000 1.077 57 L CA 1.730 56.438 54.840 -0.220 0.000 0.747 57 L CB -0.660 40.925 42.059 -0.790 0.000 0.896 57 L HN 0.257 nan 8.230 nan 0.000 0.432 58 E N -0.295 119.828 120.200 -0.128 0.000 2.058 58 E HA -0.208 4.529 4.350 0.646 0.000 0.194 58 E C 2.112 178.657 176.600 -0.092 0.000 0.997 58 E CA 1.926 58.332 56.400 0.011 0.000 0.801 58 E CB -0.163 29.566 29.700 0.048 0.000 0.746 58 E HN 0.452 nan 8.360 nan 0.000 0.450 59 T N -0.254 114.176 114.554 -0.207 0.000 2.857 59 T HA -0.076 4.661 4.350 0.646 0.000 0.266 59 T C 1.306 175.679 174.700 -0.545 0.000 1.048 59 T CA 0.925 62.780 62.100 -0.408 0.000 1.139 59 T CB -0.040 68.484 68.868 -0.575 0.000 0.874 59 T HN 0.266 nan 8.240 nan 0.000 0.455 60 H N -0.535 118.379 119.070 -0.259 0.000 2.755 60 H HA 0.313 5.257 4.556 0.647 0.000 0.273 60 H C 1.724 176.990 175.328 -0.103 0.000 1.055 60 H CA -0.257 55.660 56.048 -0.218 0.000 1.191 60 H CB 0.223 29.772 29.762 -0.355 0.000 1.536 60 H HN 0.132 nan 8.280 nan 0.000 0.529 61 L N 2.307 123.531 121.223 0.002 0.000 2.013 61 L HA -0.226 4.502 4.340 0.646 0.000 0.212 61 L C 2.566 179.450 176.870 0.023 0.000 1.073 61 L CA 2.650 57.502 54.840 0.020 0.000 0.753 61 L CB -0.856 41.226 42.059 0.039 0.000 0.890 61 L HN 0.391 nan 8.230 nan 0.000 0.432 62 E N -0.721 119.481 120.200 0.003 0.000 2.038 62 E HA -0.270 4.468 4.350 0.646 0.000 0.195 62 E C 1.872 178.505 176.600 0.054 0.000 1.000 62 E CA 1.830 58.238 56.400 0.013 0.000 0.803 62 E CB -1.082 28.608 29.700 -0.017 0.000 0.750 62 E HN 0.700 nan 8.360 nan 0.000 0.448 63 D N -0.537 119.896 120.400 0.056 0.000 2.224 63 D HA 0.028 5.055 4.640 0.646 0.000 0.205 63 D C 1.681 178.094 176.300 0.188 0.000 0.965 63 D CA 0.774 54.841 54.000 0.111 0.000 0.852 63 D CB 0.332 41.190 40.800 0.097 0.000 0.947 63 D HN 0.392 nan 8.370 nan 0.000 0.494 64 L N 0.569 121.834 121.223 0.069 0.000 2.966 64 L HA 0.088 4.815 4.340 0.646 0.000 0.262 64 L C 1.999 178.715 176.870 -0.258 0.000 1.165 64 L CA -0.023 54.728 54.840 -0.148 0.000 0.978 64 L CB 0.325 42.329 42.059 -0.091 0.000 1.337 64 L HN -0.094 nan 8.230 nan 0.000 0.563 65 Q N 0.014 119.779 119.800 -0.057 0.000 2.439 65 Q HA -0.217 4.511 4.340 0.646 0.000 0.211 65 Q C 1.564 177.526 176.000 -0.062 0.000 0.978 65 Q CA 1.913 57.687 55.803 -0.049 0.000 0.897 65 Q CB -0.531 28.232 28.738 0.041 0.000 0.956 65 Q HN 0.715 nan 8.270 nan 0.000 0.483 66 H N -1.289 117.767 119.070 -0.023 0.000 2.547 66 H HA 0.162 5.106 4.556 0.647 0.000 0.272 66 H C -0.033 175.261 175.328 -0.058 0.000 0.989 66 H CA 0.785 56.822 56.048 -0.018 0.000 1.214 66 H CB 0.281 30.041 29.762 -0.002 0.000 1.389 66 H HN 0.164 nan 8.280 nan 0.000 0.577 67 D N 0.849 120.886 120.400 -0.606 0.000 2.513 67 D HA 0.130 5.157 4.640 0.646 0.000 0.295 67 D C -1.785 174.248 176.300 -0.445 0.000 1.202 67 D CA -2.603 51.132 54.000 -0.442 0.000 0.849 67 D CB 0.929 41.471 40.800 -0.431 0.000 1.116 67 D HN 0.102 nan 8.370 nan 0.000 0.502 68 P HA -0.130 nan 4.420 nan 0.000 0.218 68 P C 1.633 178.572 177.300 -0.601 0.000 1.149 68 P CA 0.430 63.114 63.100 -0.695 0.000 0.817 68 P CB 0.660 31.530 31.700 -1.382 0.000 0.785 69 V N 0.351 119.900 119.914 -0.609 0.000 2.295 69 V HA -0.205 4.303 4.120 0.646 0.000 0.246 69 V C 2.603 178.559 176.094 -0.229 0.000 1.049 69 V CA 2.606 64.694 62.300 -0.353 0.000 1.024 69 V CB -1.892 29.785 31.823 -0.243 0.000 0.648 69 V HN 0.174 nan 8.190 nan 0.000 0.447 70 T N 0.523 114.948 114.554 -0.216 0.000 2.746 70 T HA -0.175 4.562 4.350 0.646 0.000 0.267 70 T C 1.892 176.510 174.700 -0.137 0.000 1.039 70 T CA 1.770 63.776 62.100 -0.156 0.000 1.142 70 T CB -0.346 68.438 68.868 -0.140 0.000 0.866 70 T HN 0.298 nan 8.240 nan 0.000 0.444 71 L N 0.982 122.116 121.223 -0.148 0.000 2.012 71 L HA -0.001 4.727 4.340 0.646 0.000 0.210 71 L C 2.138 178.983 176.870 -0.042 0.000 1.073 71 L CA 1.689 56.496 54.840 -0.055 0.000 0.748 71 L CB -0.769 41.244 42.059 -0.077 0.000 0.891 71 L HN 0.241 nan 8.230 nan 0.000 0.431 72 L N -0.999 120.179 121.223 -0.076 0.000 2.056 72 L HA -0.158 4.569 4.340 0.646 0.000 0.207 72 L C 2.785 179.652 176.870 -0.006 0.000 1.078 72 L CA 1.188 56.033 54.840 0.009 0.000 0.749 72 L CB -0.462 41.586 42.059 -0.018 0.000 0.901 72 L HN 0.223 nan 8.230 nan 0.000 0.433 73 R N -0.325 120.106 120.500 -0.116 0.000 2.083 73 R HA -0.203 4.525 4.340 0.646 0.000 0.237 73 R C 2.319 178.541 176.300 -0.129 0.000 1.137 73 R CA 1.565 57.587 56.100 -0.129 0.000 0.951 73 R CB -0.327 29.892 30.300 -0.135 0.000 0.851 73 R HN 0.470 nan 8.270 nan 0.000 0.434 74 Q N -0.212 119.456 119.800 -0.220 0.000 2.119 74 Q HA -0.084 4.644 4.340 0.646 0.000 0.201 74 Q C 2.174 177.678 176.000 -0.827 0.000 0.972 74 Q CA 1.391 56.930 55.803 -0.440 0.000 0.847 74 Q CB -0.062 28.447 28.738 -0.380 0.000 0.903 74 Q HN 0.365 nan 8.270 nan 0.000 0.433 75 A N 0.326 122.731 122.820 -0.691 0.000 1.877 75 A HA -0.175 4.533 4.320 0.646 0.000 0.216 75 A C 1.733 179.185 177.584 -0.219 0.000 1.186 75 A CA 1.174 52.893 52.037 -0.530 0.000 0.620 75 A CB -0.736 18.211 19.000 -0.089 0.000 0.822 75 A HN 0.301 nan 8.150 nan 0.000 0.443 76 F N 0.004 119.814 119.950 -0.232 0.000 2.134 76 F HA -0.094 4.819 4.527 0.644 0.000 0.299 76 F C 2.123 177.818 175.800 -0.175 0.000 1.097 76 F CA 1.288 59.198 58.000 -0.151 0.000 1.264 76 F CB -0.477 38.455 39.000 -0.114 0.000 1.001 76 F HN 0.087 nan 8.300 nan 0.000 0.479 77 L N -0.895 120.311 121.223 -0.028 0.000 2.093 77 L HA -0.186 4.542 4.340 0.646 0.000 0.208 77 L C 2.664 179.500 176.870 -0.058 0.000 1.085 77 L CA 1.005 55.796 54.840 -0.081 0.000 0.755 77 L CB -0.966 41.060 42.059 -0.054 0.000 0.904 77 L HN 0.125 nan 8.230 nan 0.000 0.435 78 A N 0.133 122.879 122.820 -0.123 0.000 1.902 78 A HA -0.190 4.517 4.320 0.646 0.000 0.217 78 A C 2.536 180.040 177.584 -0.135 0.000 1.181 78 A CA 1.811 53.806 52.037 -0.070 0.000 0.623 78 A CB -0.696 18.267 19.000 -0.062 0.000 0.818 78 A HN 0.396 nan 8.150 nan 0.000 0.443 79 A N 0.019 122.754 122.820 -0.141 0.000 1.873 79 A HA -0.217 4.491 4.320 0.646 0.000 0.215 79 A C 2.076 179.553 177.584 -0.179 0.000 1.186 79 A CA 1.696 53.635 52.037 -0.164 0.000 0.616 79 A CB -0.825 18.081 19.000 -0.157 0.000 0.823 79 A HN 0.695 nan 8.150 nan 0.000 0.442 80 N N -1.185 117.416 118.700 -0.164 0.000 2.061 80 N HA -0.251 4.877 4.740 0.646 0.000 0.193 80 N C 1.753 177.128 175.510 -0.224 0.000 1.030 80 N CA 1.658 54.591 53.050 -0.196 0.000 0.856 80 N CB -0.330 38.007 38.487 -0.250 0.000 1.023 80 N HN 0.622 nan 8.380 nan 0.000 0.424 81 H N 0.396 119.389 119.070 -0.129 0.000 2.353 81 H HA -0.033 4.912 4.556 0.649 0.000 0.300 81 H C 2.069 177.303 175.328 -0.156 0.000 1.090 81 H CA 1.329 57.303 56.048 -0.122 0.000 1.327 81 H CB -0.386 29.310 29.762 -0.110 0.000 1.383 81 H HN 0.390 nan 8.280 nan 0.000 0.508 82 A N 0.986 123.712 122.820 -0.157 0.000 1.940 82 A HA -0.129 4.579 4.320 0.646 0.000 0.219 82 A C 2.665 180.176 177.584 -0.123 0.000 1.176 82 A CA 1.340 53.219 52.037 -0.263 0.000 0.631 82 A CB -0.737 17.781 19.000 -0.804 0.000 0.814 82 A HN 0.303 nan 8.150 nan 0.000 0.446 83 I N -0.731 119.775 120.570 -0.107 0.000 2.252 83 I HA -0.174 4.383 4.170 0.646 0.000 0.245 83 I C 2.296 178.391 176.117 -0.036 0.000 1.102 83 I CA 0.910 62.176 61.300 -0.055 0.000 1.385 83 I CB -0.353 37.614 38.000 -0.054 0.000 1.064 83 I HN 0.130 nan 8.210 nan 0.000 0.414 84 V N 0.707 120.595 119.914 -0.042 0.000 2.407 84 V HA -0.237 4.271 4.120 0.646 0.000 0.248 84 V C 2.527 178.622 176.094 0.002 0.000 1.055 84 V CA 1.674 63.962 62.300 -0.019 0.000 1.049 84 V CB -0.613 31.198 31.823 -0.021 0.000 0.662 84 V HN 0.398 nan 8.190 nan 0.000 0.455 85 E N -0.240 119.964 120.200 0.006 0.000 2.110 85 E HA -0.203 4.535 4.350 0.646 0.000 0.193 85 E C 2.338 178.940 176.600 0.004 0.000 0.988 85 E CA 1.054 57.459 56.400 0.008 0.000 0.804 85 E CB -0.232 29.470 29.700 0.003 0.000 0.745 85 E HN 0.582 nan 8.360 nan 0.000 0.458 86 Q N 0.404 120.204 119.800 0.000 0.000 2.172 86 Q HA -0.056 4.672 4.340 0.646 0.000 0.200 86 Q C 2.123 178.125 176.000 0.004 0.000 0.964 86 Q CA 0.732 56.538 55.803 0.005 0.000 0.855 86 Q CB -0.166 28.576 28.738 0.008 0.000 0.918 86 Q HN 0.457 nan 8.270 nan 0.000 0.444 87 Q N 0.393 120.194 119.800 0.001 0.000 2.061 87 Q HA -0.143 4.585 4.340 0.646 0.000 0.204 87 Q C 2.173 178.175 176.000 0.003 0.000 0.984 87 Q CA 1.309 57.112 55.803 0.001 0.000 0.846 87 Q CB -0.129 28.607 28.738 -0.002 0.000 0.902 87 Q HN 0.294 nan 8.270 nan 0.000 0.421 88 R N -0.004 120.499 120.500 0.004 0.000 2.081 88 R HA -0.129 4.598 4.340 0.646 0.000 0.235 88 R C 2.216 178.518 176.300 0.005 0.000 1.131 88 R CA 1.573 57.676 56.100 0.005 0.000 0.960 88 R CB -0.387 29.916 30.300 0.006 0.000 0.856 88 R HN 0.281 nan 8.270 nan 0.000 0.436 89 Q N 0.867 120.671 119.800 0.005 0.000 2.239 89 Q HA 0.178 4.906 4.340 0.646 0.000 0.219 89 Q C -0.070 175.934 176.000 0.006 0.000 0.901 89 Q CA 0.844 56.651 55.803 0.006 0.000 0.949 89 Q CB -0.659 nan 28.738 nan 0.000 1.038 89 Q HN 0.635 nan 8.270 nan 0.000 0.458 90 N N -1.394 117.310 118.700 0.006 0.000 3.049 90 N HA 0.559 5.686 4.740 0.646 0.000 0.241 90 N C 0.878 176.391 175.510 0.006 0.000 1.323 90 N CA 0.496 53.550 53.050 0.006 0.000 0.824 90 N CB 0.046 nan 38.487 nan 0.000 1.557 90 N HN 0.586 nan 8.380 nan 0.000 0.612 91 S N 0.032 115.735 115.700 0.005 0.000 2.382 91 S HA 0.226 5.083 4.470 0.646 0.000 0.228 91 S C 2.431 177.035 174.600 0.006 0.000 1.027 91 S CA 2.524 60.727 58.200 0.005 0.000 0.991 91 S CB -0.235 nan 63.200 nan 0.000 0.823 91 S HN 1.730 nan 8.310 nan 0.000 0.469 92 A N 1.311 124.135 122.820 0.007 0.000 1.858 92 A HA -0.040 4.667 4.320 0.646 0.000 0.216 92 A C 1.950 179.539 177.584 0.009 0.000 1.190 92 A CA 1.293 53.335 52.037 0.008 0.000 0.617 92 A CB -0.291 nan 19.000 nan 0.000 0.827 92 A HN 0.520 nan 8.150 nan 0.000 0.443 93 R N -0.082 120.423 120.500 0.009 0.000 3.541 93 R HA 0.373 5.101 4.340 0.646 0.000 0.277 93 R C 1.257 177.561 176.300 0.007 0.000 1.539 93 R CA 0.297 56.403 56.100 0.009 0.000 1.338 93 R CB -0.137 30.169 30.300 0.010 0.000 1.343 93 R HN 0.479 nan 8.270 nan 0.000 0.623 94 A N 0.488 123.312 122.820 0.007 0.000 2.067 94 A HA -0.128 4.579 4.320 0.646 0.000 0.219 94 A C 1.582 179.168 177.584 0.004 0.000 1.158 94 A CA 1.773 53.813 52.037 0.005 0.000 0.661 94 A CB -0.257 nan 19.000 nan 0.000 0.801 94 A HN 0.551 nan 8.150 nan 0.000 0.452 95 D N -0.488 119.916 120.400 0.007 0.000 2.501 95 D HA 0.482 5.510 4.640 0.646 0.000 0.224 95 D C 0.683 176.989 176.300 0.010 0.000 1.202 95 D CA 0.092 54.097 54.000 0.008 0.000 0.829 95 D CB -0.779 40.027 40.800 0.011 0.000 1.023 95 D HN 0.689 nan 8.370 nan 0.000 0.499 96 M N -1.163 118.442 119.600 0.008 0.000 2.252 96 M HA 0.513 5.381 4.480 0.646 0.000 0.329 96 M C 0.491 176.795 176.300 0.007 0.000 1.101 96 M CA 0.322 55.628 55.300 0.010 0.000 1.117 96 M CB 0.909 33.514 32.600 0.010 0.000 1.563 96 M HN 0.067 nan 8.290 nan 0.000 0.445 97 G N 0.503 109.310 108.800 0.012 0.000 2.660 97 G HA2 0.647 4.994 3.960 0.646 0.000 0.290 97 G HA3 0.647 4.994 3.960 0.646 0.000 0.290 97 G C -1.784 173.127 174.900 0.019 0.000 1.432 97 G CA -0.466 44.640 45.100 0.010 0.000 0.807 97 G HN 0.929 nan 8.290 nan 0.000 0.485 98 T N -1.021 113.545 114.554 0.020 0.000 2.885 98 T HA 0.658 5.395 4.350 0.646 0.000 0.322 98 T C 0.321 175.051 174.700 0.050 0.000 1.387 98 T CA 0.326 62.447 62.100 0.034 0.000 1.041 98 T CB 1.361 70.245 68.868 0.027 0.000 1.287 98 T HN 1.306 nan 8.240 nan 0.000 0.491 99 T N 1.024 115.622 114.554 0.073 0.000 2.816 99 T HA 0.802 5.540 4.350 0.646 0.000 0.282 99 T C 0.084 174.852 174.700 0.114 0.000 0.993 99 T CA -0.252 61.915 62.100 0.112 0.000 0.994 99 T CB 0.998 69.944 68.868 0.130 0.000 1.025 99 T HN 1.130 nan 8.240 nan 0.000 0.529 100 A N 0.574 123.503 122.820 0.182 0.000 2.520 100 A HA 0.697 5.404 4.320 0.646 0.000 0.298 100 A C -0.599 177.182 177.584 0.329 0.000 1.051 100 A CA -0.732 51.410 52.037 0.175 0.000 0.690 100 A CB 1.624 20.608 19.000 -0.027 0.000 1.281 100 A HN 1.753 nan 8.150 nan 0.000 0.402 101 V N -0.494 119.593 119.914 0.288 0.000 2.656 101 V HA 0.913 5.420 4.120 0.646 0.000 0.307 101 V C -0.683 175.617 176.094 0.344 0.000 1.051 101 V CA -0.792 61.711 62.300 0.339 0.000 0.893 101 V CB 1.166 33.117 31.823 0.214 0.000 0.999 101 V HN 0.851 nan 8.190 nan 0.000 0.426 102 V N 5.134 125.299 119.914 0.419 0.000 2.709 102 V HA 0.576 5.084 4.120 0.646 0.000 0.308 102 V C -0.442 175.885 176.094 0.389 0.000 1.062 102 V CA -0.418 62.132 62.300 0.416 0.000 0.901 102 V CB 2.090 34.203 31.823 0.482 0.000 1.003 102 V HN 0.868 nan 8.190 nan 0.000 0.425 103 I N 4.866 125.696 120.570 0.434 0.000 2.404 103 I HA 0.480 5.038 4.170 0.646 0.000 0.293 103 I C -1.009 175.425 176.117 0.528 0.000 0.992 103 I CA -0.720 60.843 61.300 0.440 0.000 1.149 103 I CB 1.873 40.105 38.000 0.387 0.000 1.315 103 I HN 0.413 nan 8.210 nan 0.000 0.446 104 L N 8.048 129.547 121.223 0.461 0.000 2.325 104 L HA 0.548 5.276 4.340 0.646 0.000 0.281 104 L C -1.070 176.070 176.870 0.450 0.000 1.004 104 L CA -0.153 54.951 54.840 0.440 0.000 0.823 104 L CB 1.196 43.457 42.059 0.336 0.000 1.236 104 L HN 0.432 nan 8.230 nan 0.000 0.415 105 L N 4.479 125.953 121.223 0.418 0.000 2.350 105 L HA 0.364 5.091 4.340 0.646 0.000 0.275 105 L C 0.173 177.233 176.870 0.317 0.000 1.099 105 L CA -0.848 54.202 54.840 0.351 0.000 0.808 105 L CB 0.910 43.170 42.059 0.335 0.000 1.149 105 L HN 0.712 nan 8.230 nan 0.000 0.442 106 D N 1.589 122.173 120.400 0.308 0.000 2.369 106 D HA -0.070 4.958 4.640 0.646 0.000 0.241 106 D C 0.702 177.114 176.300 0.188 0.000 1.271 106 D CA -0.184 53.975 54.000 0.265 0.000 0.942 106 D CB 0.764 41.725 40.800 0.269 0.000 1.129 106 D HN 0.581 nan 8.370 nan 0.000 0.476 107 E N -0.521 119.771 120.200 0.153 0.000 2.038 107 E HA -0.272 4.465 4.350 0.646 0.000 0.195 107 E C 1.712 178.377 176.600 0.108 0.000 1.000 107 E CA 1.606 58.077 56.400 0.118 0.000 0.803 107 E CB -0.006 29.750 29.700 0.095 0.000 0.750 107 E HN 0.397 nan 8.360 nan 0.000 0.448 108 K N -0.435 120.027 120.400 0.103 0.000 2.103 108 K HA -0.151 4.557 4.320 0.646 0.000 0.207 108 K C 1.194 177.848 176.600 0.090 0.000 1.048 108 K CA 1.867 58.206 56.287 0.086 0.000 0.930 108 K CB -0.268 32.278 32.500 0.076 0.000 0.716 108 K HN 0.293 nan 8.250 nan 0.000 0.444 109 G N 0.218 109.084 108.800 0.110 0.000 2.176 109 G HA2 -0.239 4.109 3.960 0.646 0.000 0.232 109 G HA3 -0.239 4.109 3.960 0.646 0.000 0.232 109 G C 0.092 175.047 174.900 0.091 0.000 0.986 109 G CA 0.558 45.727 45.100 0.116 0.000 0.643 109 G HN 0.571 nan 8.290 nan 0.000 0.522 110 D N -0.752 119.691 120.400 0.072 0.000 2.462 110 D HA 0.332 5.360 4.640 0.646 0.000 0.221 110 D C 0.656 176.968 176.300 0.020 0.000 1.173 110 D CA -0.189 53.837 54.000 0.043 0.000 0.831 110 D CB 0.293 41.113 40.800 0.033 0.000 1.001 110 D HN 0.625 nan 8.370 nan 0.000 0.499 111 R N 0.316 120.834 120.500 0.030 0.000 2.575 111 R HA 0.716 5.444 4.340 0.646 0.000 0.293 111 R C -1.754 174.537 176.300 -0.014 0.000 0.983 111 R CA -0.831 55.243 56.100 -0.044 0.000 0.887 111 R CB 1.733 31.980 30.300 -0.088 0.000 1.184 111 R HN -0.004 nan 8.270 nan 0.000 0.445 112 A N 4.377 127.149 122.820 -0.080 0.000 2.273 112 A HA 0.410 5.117 4.320 0.646 0.000 0.315 112 A C -1.582 175.954 177.584 -0.080 0.000 1.256 112 A CA -0.640 51.411 52.037 0.023 0.000 0.851 112 A CB 0.257 19.287 19.000 0.051 0.000 1.172 112 A HN 0.743 nan 8.150 nan 0.000 0.508 113 W N 1.943 123.312 121.300 0.114 0.000 2.345 113 W HA 0.462 5.508 4.660 0.643 0.000 0.308 113 W C -0.261 176.326 176.519 0.114 0.000 1.273 113 W CA -0.175 57.227 57.345 0.095 0.000 1.243 113 W CB 1.211 30.725 29.460 0.090 0.000 1.260 113 W HN 0.594 nan 8.180 nan 0.000 0.509 114 C N 4.040 123.499 119.300 0.264 0.000 2.298 114 C HA 0.870 5.717 4.460 0.646 0.000 0.323 114 C C 0.379 175.493 174.990 0.206 0.000 1.284 114 C CA -0.695 58.444 59.018 0.201 0.000 1.577 114 C CB -0.564 27.233 27.740 0.094 0.000 2.249 114 C HN 0.680 nan 8.230 nan 0.000 0.497 115 A N 4.130 127.083 122.820 0.221 0.000 2.371 115 A HA 0.938 5.645 4.320 0.646 0.000 0.311 115 A C -0.686 177.029 177.584 0.218 0.000 1.068 115 A CA -0.258 51.828 52.037 0.083 0.000 0.744 115 A CB 1.025 19.976 19.000 -0.082 0.000 1.239 115 A HN 1.076 nan 8.150 nan 0.000 0.435 116 H N -0.589 118.441 119.070 -0.068 0.000 3.042 116 H HA 0.720 5.662 4.556 0.642 0.000 0.346 116 H C -2.481 172.964 175.328 0.194 0.000 1.294 116 H CA -1.025 55.109 56.048 0.144 0.000 1.141 116 H CB 1.141 30.961 29.762 0.097 0.000 1.872 116 H HN 0.581 nan 8.280 nan 0.000 0.541 117 V N 1.771 121.812 119.914 0.213 0.000 2.569 117 V HA 0.625 5.132 4.120 0.646 0.000 0.301 117 V C 0.620 176.889 176.094 0.290 0.000 1.044 117 V CA 0.414 62.825 62.300 0.186 0.000 0.874 117 V CB 0.739 32.665 31.823 0.172 0.000 1.002 117 V HN 1.430 nan 8.190 nan 0.000 0.424 118 G N 4.784 113.823 108.800 0.398 0.000 2.384 118 G HA2 -0.022 4.325 3.960 0.646 0.000 0.204 118 G HA3 -0.022 4.325 3.960 0.646 0.000 0.204 118 G C -0.347 174.668 174.900 0.193 0.000 1.237 118 G CA 0.142 45.381 45.100 0.232 0.000 1.060 118 G HN 0.915 nan 8.290 nan 0.000 0.514 119 D N -0.336 120.154 120.400 0.150 0.000 2.501 119 D HA 0.365 5.393 4.640 0.646 0.000 0.224 119 D C 0.799 177.165 176.300 0.110 0.000 1.202 119 D CA 0.541 54.616 54.000 0.125 0.000 0.829 119 D CB 0.177 41.095 40.800 0.196 0.000 1.023 119 D HN 0.445 nan 8.370 nan 0.000 0.499 120 S N 0.225 115.993 115.700 0.113 0.000 2.592 120 S HA 0.475 5.333 4.470 0.646 0.000 0.271 120 S C 0.309 174.919 174.600 0.017 0.000 1.326 120 S CA -0.499 57.754 58.200 0.089 0.000 1.024 120 S CB 1.348 64.618 63.200 0.117 0.000 0.921 120 S HN 0.173 nan 8.310 nan 0.000 0.527 121 R N 0.670 121.173 120.500 0.005 0.000 2.854 121 R HA 0.622 5.350 4.340 0.646 0.000 0.271 121 R C -1.040 175.224 176.300 -0.061 0.000 0.994 121 R CA -0.695 55.331 56.100 -0.122 0.000 0.945 121 R CB 1.433 31.636 30.300 -0.161 0.000 1.194 121 R HN 0.492 nan 8.270 nan 0.000 0.476 122 I N 1.816 122.285 120.570 -0.169 0.000 2.404 122 I HA 0.368 4.926 4.170 0.646 0.000 0.293 122 I C -1.023 175.012 176.117 -0.136 0.000 0.992 122 I CA -0.647 60.620 61.300 -0.055 0.000 1.149 122 I CB 1.168 39.149 38.000 -0.033 0.000 1.315 122 I HN 0.401 nan 8.210 nan 0.000 0.446 123 Y N 4.635 124.926 120.300 -0.015 0.000 2.562 123 Y HA 0.621 5.560 4.550 0.648 0.000 0.343 123 Y C -0.056 175.858 175.900 0.023 0.000 1.025 123 Y CA -0.806 57.296 58.100 0.003 0.000 1.082 123 Y CB 1.716 40.191 38.460 0.024 0.000 1.264 123 Y HN 0.372 nan 8.280 nan 0.000 0.478 124 R N 1.686 122.313 120.500 0.212 0.000 2.599 124 R HA 0.259 4.987 4.340 0.646 0.000 0.295 124 R C -2.074 174.353 176.300 0.212 0.000 0.963 124 R CA -0.693 55.505 56.100 0.163 0.000 0.883 124 R CB 1.367 31.710 30.300 0.073 0.000 1.171 124 R HN 0.922 nan 8.270 nan 0.000 0.450 125 W N 4.918 126.227 121.300 0.015 0.000 2.666 125 W HA 0.537 5.583 4.660 0.644 0.000 0.334 125 W C -0.885 175.626 176.519 -0.013 0.000 1.051 125 W CA -0.808 56.536 57.345 -0.003 0.000 1.224 125 W CB 1.042 30.488 29.460 -0.023 0.000 1.405 125 W HN 0.529 nan 8.180 nan 0.000 0.513 126 R N 3.744 123.777 120.500 -0.777 0.000 2.523 126 R HA 0.188 4.916 4.340 0.646 0.000 0.278 126 R C -0.725 174.946 176.300 -1.048 0.000 1.150 126 R CA -0.573 55.094 56.100 -0.722 0.000 0.987 126 R CB 1.236 31.358 30.300 -0.296 0.000 1.232 126 R HN 0.357 nan 8.270 nan 0.000 0.424 127 K N 3.594 123.359 120.400 -1.058 0.000 3.490 127 K HA -0.170 4.538 4.320 0.646 0.000 0.273 127 K C -0.430 175.772 176.600 -0.663 0.000 0.916 127 K CA 1.488 57.390 56.287 -0.642 0.000 0.718 127 K CB -1.939 30.371 32.500 -0.317 0.000 1.477 127 K HN 1.061 nan 8.250 nan 0.000 0.452 128 D N -2.083 117.731 120.400 -0.977 0.000 3.079 128 D HA -0.161 4.867 4.640 0.646 0.000 0.214 128 D C -0.062 176.039 176.300 -0.331 0.000 1.145 128 D CA 1.591 55.410 54.000 -0.301 0.000 0.958 128 D CB -0.364 40.416 40.800 -0.034 0.000 1.117 128 D HN 0.669 nan 8.370 nan 0.000 0.416 129 Q N -0.087 119.352 119.800 -0.601 0.000 2.365 129 Q HA 0.682 5.410 4.340 0.646 0.000 0.269 129 Q C -0.407 175.411 176.000 -0.303 0.000 1.061 129 Q CA -0.790 54.820 55.803 -0.321 0.000 0.816 129 Q CB 2.645 31.238 28.738 -0.242 0.000 1.325 129 Q HN 0.196 nan 8.270 nan 0.000 0.446 130 L N 1.547 122.734 121.223 -0.060 0.000 2.362 130 L HA 0.436 5.164 4.340 0.646 0.000 0.275 130 L C -1.012 175.928 176.870 0.117 0.000 0.998 130 L CA -0.118 54.777 54.840 0.091 0.000 0.820 130 L CB 1.946 44.099 42.059 0.157 0.000 1.270 130 L HN 0.623 nan 8.230 nan 0.000 0.415 131 Q N 3.505 123.401 119.800 0.159 0.000 2.330 131 Q HA 0.347 5.075 4.340 0.646 0.000 0.269 131 Q C -1.239 174.839 176.000 0.131 0.000 1.022 131 Q CA -0.625 55.248 55.803 0.116 0.000 0.796 131 Q CB 1.744 30.498 28.738 0.026 0.000 1.271 131 Q HN 0.725 nan 8.270 nan 0.000 0.450 132 Q N 4.472 124.264 119.800 -0.012 0.000 2.293 132 Q HA 0.097 4.824 4.340 0.646 0.000 0.263 132 Q C 0.325 176.164 176.000 -0.268 0.000 1.002 132 Q CA -0.161 55.390 55.803 -0.421 0.000 0.910 132 Q CB 0.712 29.161 28.738 -0.481 0.000 1.185 132 Q HN 0.742 nan 8.270 nan 0.000 0.401 133 I N 2.025 122.425 120.570 -0.283 0.000 2.429 133 I HA -0.044 4.513 4.170 0.646 0.000 0.247 133 I C 1.286 177.277 176.117 -0.210 0.000 1.099 133 I CA 0.822 62.015 61.300 -0.180 0.000 1.422 133 I CB -1.060 36.866 38.000 -0.124 0.000 1.112 133 I HN 0.615 nan 8.210 nan 0.000 0.430 134 T N -0.669 113.689 114.554 -0.326 0.000 2.910 134 T HA 0.312 5.050 4.350 0.646 0.000 0.293 134 T C 0.233 174.712 174.700 -0.368 0.000 1.015 134 T CA -0.448 61.387 62.100 -0.442 0.000 1.094 134 T CB 2.009 70.342 68.868 -0.891 0.000 0.968 134 T HN 0.081 nan 8.240 nan 0.000 0.521 135 S N 1.539 117.095 115.700 -0.240 0.000 2.429 135 S HA 0.289 5.147 4.470 0.646 0.000 0.302 135 S C -0.541 173.968 174.600 -0.151 0.000 1.115 135 S CA -0.844 57.267 58.200 -0.148 0.000 1.095 135 S CB -0.128 63.040 63.200 -0.054 0.000 0.987 135 S HN 0.704 nan 8.310 nan 0.000 0.474 136 D N 3.453 123.770 120.400 -0.138 0.000 2.533 136 D HA 0.023 5.051 4.640 0.646 0.000 0.236 136 D C 0.061 176.298 176.300 -0.106 0.000 1.137 136 D CA 0.760 54.699 54.000 -0.103 0.000 0.867 136 D CB 0.137 40.906 40.800 -0.052 0.000 1.170 136 D HN 0.630 nan 8.370 nan 0.000 0.474 137 H N 0.606 119.698 119.070 0.035 0.000 2.998 137 H HA 0.276 5.212 4.556 0.633 0.000 0.241 137 H C 0.264 175.461 175.328 -0.219 0.000 1.852 137 H CA -0.419 55.553 56.048 -0.126 0.000 1.419 137 H CB -0.212 29.449 29.762 -0.169 0.000 1.793 137 H HN 0.201 nan 8.280 nan 0.000 0.553 138 T N -3.041 111.442 114.554 -0.118 0.000 2.907 138 T HA 0.075 4.813 4.350 0.646 0.000 0.292 138 T C 0.783 175.357 174.700 -0.211 0.000 1.043 138 T CA -1.074 60.904 62.100 -0.204 0.000 1.003 138 T CB 0.992 69.821 68.868 -0.065 0.000 1.084 138 T HN 0.517 nan 8.240 nan 0.000 0.483 139 W N 0.380 121.692 121.300 0.020 0.000 2.342 139 W HA -0.023 4.633 4.660 -0.007 0.000 0.297 139 W C 2.035 178.543 176.519 -0.019 0.000 1.213 139 W CA -0.111 57.233 57.345 -0.001 0.000 1.251 139 W CB -0.458 28.992 29.460 -0.016 0.000 1.136 139 W HN 0.500 nan 8.180 nan 0.000 0.526 140 I N 0.629 121.289 120.570 0.149 0.000 2.226 140 I HA -0.242 4.315 4.170 0.646 0.000 0.245 140 I C 2.510 178.636 176.117 0.015 0.000 1.100 140 I CA 1.745 63.059 61.300 0.023 0.000 1.374 140 I CB -2.015 35.953 38.000 -0.054 0.000 1.057 140 I HN 0.008 nan 8.210 nan 0.000 0.413 141 A N 0.099 122.920 122.820 0.002 0.000 1.969 141 A HA -0.206 4.501 4.320 0.646 0.000 0.218 141 A C 2.232 179.826 177.584 0.018 0.000 1.169 141 A CA 1.129 53.163 52.037 -0.005 0.000 0.635 141 A CB -0.562 18.422 19.000 -0.027 0.000 0.810 141 A HN 0.503 nan 8.150 nan 0.000 0.445 142 Q N -0.499 119.325 119.800 0.039 0.000 2.124 142 Q HA -0.139 4.589 4.340 0.646 0.000 0.202 142 Q C 2.420 178.461 176.000 0.067 0.000 0.977 142 Q CA 1.360 57.200 55.803 0.063 0.000 0.850 142 Q CB -0.405 28.396 28.738 0.105 0.000 0.901 142 Q HN 0.701 nan 8.270 nan 0.000 0.429 143 A N 0.452 123.316 122.820 0.073 0.000 1.858 143 A HA -0.156 4.552 4.320 0.646 0.000 0.216 143 A C 2.361 179.969 177.584 0.040 0.000 1.190 143 A CA 1.492 53.564 52.037 0.060 0.000 0.617 143 A CB -0.871 18.162 19.000 0.055 0.000 0.827 143 A HN 0.210 nan 8.150 nan 0.000 0.443 144 V N -0.009 119.923 119.914 0.029 0.000 2.282 144 V HA -0.334 4.173 4.120 0.646 0.000 0.249 144 V C 3.245 179.351 176.094 0.020 0.000 1.057 144 V CA 2.915 65.228 62.300 0.021 0.000 1.032 144 V CB -1.673 30.157 31.823 0.013 0.000 0.645 144 V HN 0.835 nan 8.190 nan 0.000 0.447 145 Q N -0.300 119.512 119.800 0.020 0.000 1.942 145 Q HA 0.109 4.837 4.340 0.646 0.000 0.203 145 Q C 1.660 177.674 176.000 0.022 0.000 0.987 145 Q CA 2.212 58.026 55.803 0.018 0.000 0.844 145 Q CB -1.024 nan 28.738 nan 0.000 0.911 145 Q HN 1.044 nan 8.270 nan 0.000 0.423 146 L N -0.364 120.878 121.223 0.031 0.000 2.556 146 L HA 0.721 5.449 4.340 0.646 0.000 0.245 146 L C 0.937 177.828 176.870 0.034 0.000 1.174 146 L CA 0.542 55.400 54.840 0.031 0.000 1.117 146 L CB -0.640 nan 42.059 nan 0.000 1.409 146 L HN 1.330 nan 8.230 nan 0.000 0.411 147 G N -0.787 108.031 108.800 0.029 0.000 2.291 147 G HA2 0.562 4.910 3.960 0.646 0.000 0.249 147 G HA3 0.562 4.910 3.960 0.646 0.000 0.249 147 G C 0.048 174.965 174.900 0.029 0.000 1.340 147 G CA 0.169 45.287 45.100 0.030 0.000 1.017 147 G HN 1.805 nan 8.290 nan 0.000 0.470 148 S N -0.809 114.910 115.700 0.031 0.000 2.410 148 S HA 0.995 5.853 4.470 0.646 0.000 0.304 148 S C 0.037 174.659 174.600 0.037 0.000 1.095 148 S CA 0.731 58.950 58.200 0.031 0.000 1.089 148 S CB 0.026 nan 63.200 nan 0.000 0.968 148 S HN 2.486 nan 8.310 nan 0.000 0.480 149 L N 1.663 122.906 121.223 0.034 0.000 4.490 149 L HA 0.561 5.288 4.340 0.646 0.000 0.260 149 L C -0.052 176.837 176.870 0.032 0.000 1.063 149 L CA -1.026 53.838 54.840 0.040 0.000 1.242 149 L CB -0.570 41.515 42.059 0.042 0.000 1.990 149 L HN 0.625 nan 8.230 nan 0.000 0.614 150 T N 1.825 116.397 114.554 0.031 0.000 2.868 150 T HA 0.631 5.368 4.350 0.646 0.000 0.292 150 T C 2.205 176.920 174.700 0.026 0.000 1.028 150 T CA 0.829 62.944 62.100 0.025 0.000 1.059 150 T CB 1.403 70.284 68.868 0.022 0.000 0.991 150 T HN 2.057 nan 8.240 nan 0.000 0.531 151 I N 0.565 121.148 120.570 0.021 0.000 2.530 151 I HA 0.014 4.571 4.170 0.646 0.000 0.257 151 I C 2.543 178.676 176.117 0.026 0.000 1.179 151 I CA 2.331 63.643 61.300 0.021 0.000 1.440 151 I CB -2.249 35.762 38.000 0.018 0.000 1.087 151 I HN 0.983 nan 8.210 nan 0.000 0.440 152 E N 1.161 121.377 120.200 0.025 0.000 2.007 152 E HA -0.305 4.432 4.350 0.646 0.000 0.194 152 E C 2.116 178.735 176.600 0.031 0.000 0.999 152 E CA 1.556 57.971 56.400 0.026 0.000 0.811 152 E CB -0.860 nan 29.700 nan 0.000 0.762 152 E HN 0.960 nan 8.360 nan 0.000 0.450 153 Q N -0.405 119.416 119.800 0.036 0.000 2.389 153 Q HA 0.356 5.084 4.340 0.646 0.000 0.204 153 Q C 2.294 178.344 176.000 0.084 0.000 0.944 153 Q CA 1.213 57.044 55.803 0.047 0.000 0.908 153 Q CB 0.094 28.858 28.738 0.042 0.000 1.002 153 Q HN 0.492 nan 8.270 nan 0.000 0.493 154 A N 1.871 124.734 122.820 0.070 0.000 1.873 154 A HA -0.124 4.584 4.320 0.646 0.000 0.215 154 A C 2.511 180.130 177.584 0.059 0.000 1.186 154 A CA 2.298 54.375 52.037 0.068 0.000 0.616 154 A CB -0.962 18.054 19.000 0.028 0.000 0.823 154 A HN 0.530 nan 8.150 nan 0.000 0.442 155 R N -1.559 118.967 120.500 0.043 0.000 2.285 155 R HA 0.149 4.876 4.340 0.646 0.000 0.213 155 R C 2.040 178.374 176.300 0.056 0.000 1.068 155 R CA 2.125 58.249 56.100 0.041 0.000 1.004 155 R CB -1.732 nan 30.300 nan 0.000 0.873 155 R HN 0.912 nan 8.270 nan 0.000 0.467 156 Q N -0.542 119.294 119.800 0.059 0.000 2.280 156 Q HA 0.189 4.917 4.340 0.646 0.000 0.228 156 Q C 0.811 176.830 176.000 0.033 0.000 0.857 156 Q CA -0.100 55.727 55.803 0.040 0.000 0.939 156 Q CB -0.100 28.647 28.738 0.015 0.000 1.114 156 Q HN 0.829 nan 8.270 nan 0.000 0.514 157 H N 1.865 120.919 119.070 -0.026 0.000 2.848 157 H HA 0.070 5.039 4.556 0.687 0.000 0.341 157 H C -1.598 173.699 175.328 -0.051 0.000 1.060 157 H CA -1.187 54.827 56.048 -0.057 0.000 1.444 157 H CB 1.935 31.683 29.762 -0.024 0.000 1.446 157 H HN 0.140 nan 8.280 nan 0.000 0.583 158 P HA -0.122 nan 4.420 nan 0.000 0.221 158 P C 0.827 178.279 177.300 0.253 0.000 1.150 158 P CA 1.066 64.130 63.100 -0.060 0.000 0.800 158 P CB 0.156 31.635 31.700 -0.368 0.000 0.787 159 W N 0.326 121.929 121.300 0.506 0.000 3.325 159 W HA 0.335 5.370 4.660 0.624 0.000 0.370 159 W C 1.973 178.584 176.519 0.154 0.000 1.169 159 W CA -1.004 56.515 57.345 0.290 0.000 1.874 159 W CB -1.359 28.251 29.460 0.251 0.000 1.076 159 W HN 0.041 nan 8.180 nan 0.000 0.684 160 R N 0.365 121.047 120.500 0.304 0.000 2.189 160 R HA -0.241 4.487 4.340 0.646 0.000 0.252 160 R C 1.173 177.404 176.300 -0.116 0.000 1.134 160 R CA 1.983 58.095 56.100 0.021 0.000 0.954 160 R CB -0.343 29.930 30.300 -0.046 0.000 0.890 160 R HN 0.170 nan 8.270 nan 0.000 0.443 161 H N -1.353 117.829 119.070 0.187 0.000 2.528 161 H HA 0.137 5.085 4.556 0.653 0.000 0.282 161 H C -0.593 174.813 175.328 0.130 0.000 1.097 161 H CA -0.164 55.964 56.048 0.133 0.000 1.121 161 H CB 0.374 30.205 29.762 0.116 0.000 1.590 161 H HN -0.008 nan 8.280 nan 0.000 0.553 162 V N 2.483 122.547 119.914 0.249 0.000 2.508 162 V HA 0.099 4.606 4.120 0.646 0.000 0.281 162 V C 0.132 176.281 176.094 0.092 0.000 1.041 162 V CA -0.323 62.106 62.300 0.217 0.000 1.016 162 V CB 0.081 32.069 31.823 0.275 0.000 0.984 162 V HN 0.203 nan 8.190 nan 0.000 0.478 163 L N 6.521 127.761 121.223 0.027 0.000 2.371 163 L HA 0.331 5.058 4.340 0.646 0.000 0.272 163 L C 1.416 178.017 176.870 -0.449 0.000 1.124 163 L CA 0.263 55.021 54.840 -0.136 0.000 0.816 163 L CB 1.585 43.625 42.059 -0.032 0.000 1.129 163 L HN 0.892 nan 8.230 nan 0.000 0.448 164 S N 0.605 115.831 115.700 -0.790 0.000 2.517 164 S HA 0.162 5.020 4.470 0.646 0.000 0.214 164 S C 0.461 174.731 174.600 -0.550 0.000 0.991 164 S CA -0.329 57.119 58.200 -1.254 0.000 0.906 164 S CB 0.386 62.551 63.200 -1.726 0.000 0.789 164 S HN 0.656 nan 8.310 nan 0.000 0.513 165 Q N 0.672 120.278 119.800 -0.324 0.000 2.309 165 Q HA 0.554 5.281 4.340 0.646 0.000 0.273 165 Q C -1.149 174.790 176.000 -0.101 0.000 1.040 165 Q CA -0.555 55.105 55.803 -0.239 0.000 0.834 165 Q CB 1.990 30.465 28.738 -0.438 0.000 1.345 165 Q HN 0.581 nan 8.270 nan 0.000 0.414 166 C N -0.535 118.725 119.300 -0.067 0.000 3.239 166 C HA 0.667 5.514 4.460 0.646 0.000 0.317 166 C C -0.421 174.560 174.990 -0.015 0.000 1.310 166 C CA -1.068 57.944 59.018 -0.010 0.000 1.371 166 C CB 0.406 28.148 27.740 0.004 0.000 1.714 166 C HN 0.872 nan 8.230 nan 0.000 0.473 167 L N 2.409 123.637 121.223 0.008 0.000 2.426 167 L HA 0.532 5.259 4.340 0.646 0.000 0.271 167 L C 1.341 178.191 176.870 -0.033 0.000 1.169 167 L CA 1.649 56.479 54.840 -0.016 0.000 0.836 167 L CB 0.856 42.905 42.059 -0.017 0.000 1.112 167 L HN 1.429 nan 8.230 nan 0.000 0.465 168 G N 1.753 110.517 108.800 -0.060 0.000 2.151 168 G HA2 -0.140 4.208 3.960 0.646 0.000 0.156 168 G HA3 -0.140 4.208 3.960 0.646 0.000 0.156 168 G C -0.272 174.597 174.900 -0.052 0.000 1.017 168 G CA -0.783 44.285 45.100 -0.053 0.000 0.686 168 G HN 0.401 nan 8.290 nan 0.000 0.503 169 R N -0.396 120.062 120.500 -0.071 0.000 2.513 169 R HA 0.686 5.414 4.340 0.646 0.000 0.301 169 R C 0.997 177.245 176.300 -0.086 0.000 0.968 169 R CA 0.114 56.178 56.100 -0.061 0.000 0.872 169 R CB 0.962 31.233 30.300 -0.049 0.000 1.177 169 R HN 0.459 nan 8.270 nan 0.000 0.444 170 E N 1.651 121.814 120.200 -0.063 0.000 2.160 170 E HA -0.183 4.555 4.350 0.646 0.000 0.195 170 E C 1.061 177.623 176.600 -0.064 0.000 0.991 170 E CA 2.131 58.494 56.400 -0.062 0.000 0.810 170 E CB -0.571 29.115 29.700 -0.023 0.000 0.742 170 E HN 0.791 nan 8.360 nan 0.000 0.466 171 D N -0.180 120.189 120.400 -0.052 0.000 2.561 171 D HA 0.472 5.500 4.640 0.646 0.000 0.232 171 D C 0.650 176.911 176.300 -0.065 0.000 1.198 171 D CA -0.016 53.957 54.000 -0.046 0.000 0.826 171 D CB -0.650 nan 40.800 nan 0.000 0.992 171 D HN 0.402 nan 8.370 nan 0.000 0.490 172 L N 0.124 121.293 121.223 -0.090 0.000 2.615 172 L HA 0.444 5.172 4.340 0.646 0.000 0.271 172 L C 1.576 178.380 176.870 -0.109 0.000 1.183 172 L CA 1.049 55.824 54.840 -0.108 0.000 0.933 172 L CB 0.525 42.512 42.059 -0.120 0.000 1.199 172 L HN 0.138 nan 8.230 nan 0.000 0.487 173 S N 3.650 119.276 115.700 -0.123 0.000 2.599 173 S HA 0.107 4.964 4.470 0.646 0.000 0.236 173 S C 0.866 175.378 174.600 -0.147 0.000 1.077 173 S CA 0.009 58.141 58.200 -0.114 0.000 0.906 173 S CB -0.017 nan 63.200 nan 0.000 0.804 173 S HN 0.698 nan 8.310 nan 0.000 0.497 174 Q N 0.982 120.653 119.800 -0.216 0.000 2.347 174 Q HA 0.654 5.382 4.340 0.646 0.000 0.262 174 Q C -1.720 174.093 176.000 -0.310 0.000 0.980 174 Q CA -0.440 55.200 55.803 -0.272 0.000 0.867 174 Q CB 0.736 29.245 28.738 -0.381 0.000 1.242 174 Q HN 0.488 nan 8.270 nan 0.000 0.453 175 I N 3.778 124.197 120.570 -0.250 0.000 2.420 175 I HA 0.236 4.793 4.170 0.646 0.000 0.282 175 I C -0.912 175.057 176.117 -0.246 0.000 1.019 175 I CA -0.867 60.246 61.300 -0.312 0.000 1.130 175 I CB 1.516 39.289 38.000 -0.379 0.000 1.262 175 I HN 0.501 nan 8.210 nan 0.000 0.454 176 D N 7.549 127.835 120.400 -0.191 0.000 2.343 176 D HA 0.447 5.475 4.640 0.646 0.000 0.255 176 D C -0.314 175.969 176.300 -0.027 0.000 1.187 176 D CA 0.534 54.506 54.000 -0.047 0.000 0.875 176 D CB 1.005 41.843 40.800 0.063 0.000 1.136 176 D HN 0.297 nan 8.370 nan 0.000 0.469 177 I N 2.751 123.328 120.570 0.011 0.000 2.499 177 I HA 0.267 4.825 4.170 0.646 0.000 0.288 177 I C -0.461 175.757 176.117 0.167 0.000 1.048 177 I CA -0.732 60.618 61.300 0.083 0.000 1.062 177 I CB 1.597 39.624 38.000 0.045 0.000 1.238 177 I HN 0.269 nan 8.210 nan 0.000 0.426 178 Q N 7.189 127.104 119.800 0.192 0.000 2.377 178 Q HA 0.642 5.370 4.340 0.646 0.000 0.279 178 Q C -3.092 172.886 176.000 -0.037 0.000 1.049 178 Q CA -1.917 53.953 55.803 0.111 0.000 0.825 178 Q CB 3.280 32.037 28.738 0.031 0.000 1.401 178 Q HN 0.188 nan 8.270 nan 0.000 0.404 179 P HA 0.427 nan 4.420 nan 0.000 0.290 179 P C -0.812 176.239 177.300 -0.414 0.000 1.275 179 P CA -0.559 62.048 63.100 -0.821 0.000 0.841 179 P CB 1.231 32.104 31.700 -1.379 0.000 1.042 180 I N -1.343 119.018 120.570 -0.348 0.000 2.533 180 I HA 0.533 5.090 4.170 0.646 0.000 0.290 180 I C -0.925 175.087 176.117 -0.176 0.000 1.056 180 I CA -1.014 60.165 61.300 -0.201 0.000 1.057 180 I CB 2.304 40.234 38.000 -0.116 0.000 1.240 180 I HN -0.044 nan 8.210 nan 0.000 0.423 181 D N 6.413 126.735 120.400 -0.131 0.000 2.304 181 D HA 0.583 5.611 4.640 0.646 0.000 0.247 181 D C -0.408 175.860 176.300 -0.053 0.000 1.089 181 D CA 0.194 54.141 54.000 -0.089 0.000 0.910 181 D CB 1.989 42.746 40.800 -0.071 0.000 1.199 181 D HN 0.465 nan 8.370 nan 0.000 0.426 182 L N 1.452 122.657 121.223 -0.030 0.000 2.342 182 L HA 0.429 5.156 4.340 0.646 0.000 0.271 182 L C 0.334 177.204 176.870 -0.001 0.000 1.008 182 L CA -0.908 53.927 54.840 -0.009 0.000 0.818 182 L CB 1.774 43.837 42.059 0.006 0.000 1.296 182 L HN 0.074 nan 8.230 nan 0.000 0.427 183 E N 1.638 121.840 120.200 0.003 0.000 2.244 183 E HA 0.441 5.179 4.350 0.646 0.000 0.266 183 E C -2.496 174.116 176.600 0.021 0.000 0.914 183 E CA -2.180 54.224 56.400 0.006 0.000 0.794 183 E CB 1.844 31.539 29.700 -0.007 0.000 1.210 183 E HN 0.204 nan 8.360 nan 0.000 0.414 184 P HA 0.032 nan 4.420 nan 0.000 0.264 184 P C 0.699 178.026 177.300 0.046 0.000 1.183 184 P CA 1.084 64.203 63.100 0.032 0.000 0.763 184 P CB 0.365 32.081 31.700 0.026 0.000 0.807 185 G N 1.830 110.671 108.800 0.067 0.000 2.217 185 G HA2 -0.198 4.149 3.960 0.646 0.000 0.246 185 G HA3 -0.198 4.149 3.960 0.646 0.000 0.246 185 G C 0.038 175.051 174.900 0.187 0.000 0.990 185 G CA -0.259 44.909 45.100 0.114 0.000 0.627 185 G HN 0.499 nan 8.290 nan 0.000 0.522 186 D N 0.612 121.091 120.400 0.131 0.000 2.400 186 D HA 0.541 5.569 4.640 0.646 0.000 0.238 186 D C 0.943 177.363 176.300 0.200 0.000 1.157 186 D CA 0.383 54.485 54.000 0.170 0.000 0.889 186 D CB 0.533 41.383 40.800 0.083 0.000 1.199 186 D HN 0.347 nan 8.370 nan 0.000 0.436 187 R N 0.586 121.262 120.500 0.294 0.000 2.711 187 R HA 0.629 5.357 4.340 0.646 0.000 0.284 187 R C -0.777 175.586 176.300 0.105 0.000 0.968 187 R CA -0.608 55.571 56.100 0.132 0.000 0.924 187 R CB 1.331 31.640 30.300 0.015 0.000 1.162 187 R HN 0.284 nan 8.270 nan 0.000 0.465 188 L N 2.978 124.204 121.223 0.006 0.000 2.346 188 L HA 0.607 5.335 4.340 0.646 0.000 0.274 188 L C -1.223 175.630 176.870 -0.028 0.000 1.007 188 L CA -1.099 53.744 54.840 0.004 0.000 0.818 188 L CB 1.783 43.815 42.059 -0.046 0.000 1.284 188 L HN 0.361 nan 8.230 nan 0.000 0.424 189 L N 3.857 125.102 121.223 0.036 0.000 2.376 189 L HA 0.610 5.337 4.340 0.646 0.000 0.275 189 L C -1.414 175.503 176.870 0.077 0.000 0.987 189 L CA -0.208 54.647 54.840 0.024 0.000 0.828 189 L CB 1.568 43.644 42.059 0.028 0.000 1.249 189 L HN 0.349 nan 8.230 nan 0.000 0.409 190 L N 5.730 126.975 121.223 0.037 0.000 2.295 190 L HA 0.772 5.499 4.340 0.646 0.000 0.285 190 L C -0.284 176.621 176.870 0.058 0.000 1.035 190 L CA -0.150 54.736 54.840 0.077 0.000 0.806 190 L CB 1.553 43.674 42.059 0.104 0.000 1.214 190 L HN 0.873 nan 8.230 nan 0.000 0.426 191 C N 0.028 119.381 119.300 0.089 0.000 3.086 191 C HA 0.871 5.719 4.460 0.646 0.000 0.311 191 C C 0.234 175.269 174.990 0.075 0.000 1.260 191 C CA -0.944 58.112 59.018 0.063 0.000 1.426 191 C CB 1.172 28.951 27.740 0.064 0.000 1.826 191 C HN 0.899 nan 8.230 nan 0.000 0.474 192 S N 1.596 117.327 115.700 0.052 0.000 2.632 192 S HA 0.580 5.438 4.470 0.646 0.000 0.267 192 S C 1.065 175.690 174.600 0.042 0.000 1.276 192 S CA 0.138 58.370 58.200 0.052 0.000 0.998 192 S CB 1.251 64.476 63.200 0.042 0.000 0.953 192 S HN 2.191 nan 8.310 nan 0.000 0.547 193 A N 1.425 124.259 122.820 0.024 0.000 2.216 193 A HA 0.213 4.920 4.320 0.646 0.000 0.214 193 A C 2.042 179.601 177.584 -0.042 0.000 1.160 193 A CA 1.066 53.103 52.037 -0.000 0.000 0.725 193 A CB -1.566 17.380 19.000 -0.090 0.000 0.784 193 A HN 1.161 nan 8.150 nan 0.000 0.472 194 G N -0.179 108.601 108.800 -0.033 0.000 2.462 194 G HA2 -0.147 4.200 3.960 0.646 0.000 0.220 194 G HA3 -0.147 4.200 3.960 0.646 0.000 0.220 194 G C 1.392 176.291 174.900 -0.001 0.000 1.121 194 G CA 1.214 46.301 45.100 -0.021 0.000 0.758 194 G HN 0.502 nan 8.290 nan 0.000 0.559 195 L N 1.165 122.390 121.223 0.003 0.000 2.068 195 L HA 0.083 4.810 4.340 0.646 0.000 0.204 195 L C 3.013 179.890 176.870 0.012 0.000 1.076 195 L CA 2.480 57.316 54.840 -0.007 0.000 0.753 195 L CB -0.610 41.437 42.059 -0.019 0.000 0.910 195 L HN 0.253 nan 8.230 nan 0.000 0.439 196 T N -4.454 110.133 114.554 0.054 0.000 3.067 196 T HA 0.004 4.742 4.350 0.646 0.000 0.261 196 T C 1.633 176.399 174.700 0.109 0.000 1.110 196 T CA 0.349 62.503 62.100 0.090 0.000 1.113 196 T CB -0.271 68.700 68.868 0.172 0.000 0.917 196 T HN 0.209 nan 8.240 nan 0.000 0.499 197 E N 1.083 121.347 120.200 0.107 0.000 2.274 197 E HA -0.019 4.718 4.350 0.646 0.000 0.194 197 E C 1.943 178.617 176.600 0.124 0.000 0.996 197 E CA 0.670 57.152 56.400 0.136 0.000 0.840 197 E CB 0.098 29.858 29.700 0.100 0.000 0.772 197 E HN 0.612 nan 8.360 nan 0.000 0.491 198 E N -0.454 119.798 120.200 0.086 0.000 2.244 198 E HA 0.148 4.886 4.350 0.646 0.000 0.196 198 E C 0.610 177.086 176.600 -0.206 0.000 0.939 198 E CA 0.150 56.620 56.400 0.116 0.000 0.884 198 E CB 0.632 30.417 29.700 0.142 0.000 0.850 198 E HN 0.152 nan 8.360 nan 0.000 0.481 199 L N 2.486 123.629 121.223 -0.134 0.000 2.313 199 L HA 0.281 5.008 4.340 0.646 0.000 0.283 199 L C 0.541 177.353 176.870 -0.096 0.000 1.013 199 L CA -0.723 54.015 54.840 -0.170 0.000 0.816 199 L CB 1.541 43.545 42.059 -0.091 0.000 1.236 199 L HN -0.031 nan 8.230 nan 0.000 0.419 200 T N -2.533 111.960 114.554 -0.101 0.000 2.802 200 T HA 0.039 4.777 4.350 0.646 0.000 0.305 200 T C 0.748 175.422 174.700 -0.043 0.000 1.053 200 T CA -0.578 61.498 62.100 -0.040 0.000 1.058 200 T CB 1.116 69.965 68.868 -0.032 0.000 0.988 200 T HN 0.490 nan 8.240 nan 0.000 0.539 201 D N 0.612 121.005 120.400 -0.013 0.000 2.123 201 D HA -0.087 4.941 4.640 0.646 0.000 0.196 201 D C 1.714 177.992 176.300 -0.036 0.000 0.992 201 D CA 1.244 55.222 54.000 -0.037 0.000 0.833 201 D CB -0.362 40.471 40.800 0.055 0.000 0.954 201 D HN 0.625 nan 8.370 nan 0.000 0.455 202 D N -0.301 120.088 120.400 -0.017 0.000 2.123 202 D HA -0.113 4.914 4.640 0.646 0.000 0.196 202 D C 2.232 178.504 176.300 -0.046 0.000 0.992 202 D CA 0.497 54.484 54.000 -0.020 0.000 0.833 202 D CB -0.291 40.498 40.800 -0.020 0.000 0.954 202 D HN 0.078 nan 8.370 nan 0.000 0.455 203 V N 0.934 120.813 119.914 -0.059 0.000 2.307 203 V HA -0.206 4.302 4.120 0.646 0.000 0.245 203 V C 2.522 178.591 176.094 -0.042 0.000 1.045 203 V CA 1.062 63.316 62.300 -0.077 0.000 1.024 203 V CB -0.376 31.422 31.823 -0.042 0.000 0.651 203 V HN 0.199 nan 8.190 nan 0.000 0.449 204 I N 0.140 120.693 120.570 -0.028 0.000 2.151 204 I HA -0.318 4.239 4.170 0.646 0.000 0.243 204 I C 2.730 178.813 176.117 -0.057 0.000 1.080 204 I CA 2.046 63.317 61.300 -0.048 0.000 1.339 204 I CB -0.530 37.340 38.000 -0.218 0.000 1.039 204 I HN 0.334 nan 8.210 nan 0.000 0.409 205 S N 0.770 116.457 115.700 -0.022 0.000 2.383 205 S HA -0.156 4.702 4.470 0.646 0.000 0.229 205 S C 1.976 176.618 174.600 0.071 0.000 1.030 205 S CA 1.321 59.599 58.200 0.130 0.000 1.002 205 S CB -0.334 62.979 63.200 0.188 0.000 0.829 205 S HN 0.328 nan 8.310 nan 0.000 0.467 206 I N -0.213 120.317 120.570 -0.067 0.000 2.202 206 I HA -0.145 4.413 4.170 0.646 0.000 0.242 206 I C 1.969 177.930 176.117 -0.259 0.000 1.091 206 I CA 1.300 62.494 61.300 -0.178 0.000 1.368 206 I CB -0.508 37.290 38.000 -0.336 0.000 1.058 206 I HN 0.304 nan 8.210 nan 0.000 0.410 207 Y N 0.726 120.940 120.300 -0.144 0.000 2.274 207 Y HA -0.137 4.800 4.550 0.645 0.000 0.290 207 Y C 2.313 178.036 175.900 -0.295 0.000 1.145 207 Y CA 1.027 59.017 58.100 -0.183 0.000 1.203 207 Y CB -0.604 37.762 38.460 -0.158 0.000 0.984 207 Y HN 0.099 nan 8.280 nan 0.000 0.533 208 L N -0.389 120.661 121.223 -0.288 0.000 2.456 208 L HA -0.149 4.578 4.340 0.646 0.000 0.224 208 L C 2.255 178.486 176.870 -1.064 0.000 1.148 208 L CA 1.326 55.775 54.840 -0.652 0.000 0.825 208 L CB -0.557 41.013 42.059 -0.817 0.000 0.937 208 L HN 0.279 nan 8.230 nan 0.000 0.450 209 S N -1.216 114.038 115.700 -0.744 0.000 2.562 209 S HA -0.090 4.768 4.470 0.646 0.000 0.221 209 S C 0.859 175.279 174.600 -0.301 0.000 0.975 209 S CA -0.198 57.671 58.200 -0.552 0.000 0.918 209 S CB -0.208 62.983 63.200 -0.014 0.000 0.772 209 S HN 0.321 nan 8.310 nan 0.000 0.531 210 E N 3.146 123.195 120.200 -0.252 0.000 2.328 210 E HA 0.218 4.955 4.350 0.646 0.000 0.265 210 E C -1.756 174.749 176.600 -0.157 0.000 1.057 210 E CA -2.095 54.219 56.400 -0.143 0.000 0.916 210 E CB 0.766 30.417 29.700 -0.082 0.000 0.993 210 E HN 0.122 nan 8.360 nan 0.000 0.446 211 P HA -0.161 nan 4.420 nan 0.000 0.216 211 P C -0.203 177.050 177.300 -0.078 0.000 1.150 211 P CA 1.079 64.131 63.100 -0.079 0.000 0.843 211 P CB 0.132 31.809 31.700 -0.039 0.000 0.787 212 N N 0.016 118.673 118.700 -0.072 0.000 2.420 212 N HA 0.027 5.155 4.740 0.646 0.000 0.249 212 N C 1.143 176.604 175.510 -0.083 0.000 1.033 212 N CA -0.064 52.947 53.050 -0.064 0.000 0.944 212 N CB 1.190 39.648 38.487 -0.048 0.000 1.113 212 N HN -0.200 nan 8.380 nan 0.000 0.502 213 V N 2.856 122.718 119.914 -0.087 0.000 2.490 213 V HA -0.219 4.289 4.120 0.646 0.000 0.250 213 V C 1.739 177.776 176.094 -0.096 0.000 1.061 213 V CA 1.405 63.642 62.300 -0.105 0.000 1.064 213 V CB -0.593 31.168 31.823 -0.104 0.000 0.670 213 V HN 0.479 nan 8.190 nan 0.000 0.461 214 Q N 1.104 120.860 119.800 -0.074 0.000 2.084 214 Q HA -0.106 4.622 4.340 0.646 0.000 0.202 214 Q C 2.455 178.409 176.000 -0.076 0.000 0.978 214 Q CA 2.570 58.332 55.803 -0.069 0.000 0.844 214 Q CB -0.587 28.122 28.738 -0.048 0.000 0.898 214 Q HN 0.682 nan 8.270 nan 0.000 0.426 215 K N -0.161 120.197 120.400 -0.069 0.000 2.097 215 K HA 0.041 4.749 4.320 0.646 0.000 0.205 215 K C 2.213 178.763 176.600 -0.083 0.000 1.050 215 K CA 0.889 57.137 56.287 -0.066 0.000 0.938 215 K CB -0.937 31.534 32.500 -0.048 0.000 0.718 215 K HN 0.451 nan 8.250 nan 0.000 0.442 216 A N 1.134 123.896 122.820 -0.097 0.000 1.902 216 A HA 0.034 4.741 4.320 0.646 0.000 0.217 216 A C 2.496 179.992 177.584 -0.147 0.000 1.181 216 A CA 1.848 53.818 52.037 -0.113 0.000 0.623 216 A CB -0.961 17.946 19.000 -0.154 0.000 0.818 216 A HN 0.462 nan 8.150 nan 0.000 0.443 217 A N -0.123 122.609 122.820 -0.147 0.000 1.877 217 A HA 0.175 4.882 4.320 0.646 0.000 0.216 217 A C 2.523 180.003 177.584 -0.173 0.000 1.186 217 A CA 2.107 54.045 52.037 -0.165 0.000 0.620 217 A CB -1.076 17.828 19.000 -0.158 0.000 0.822 217 A HN 1.070 nan 8.150 nan 0.000 0.443 218 A N -0.174 122.559 122.820 -0.146 0.000 1.902 218 A HA 0.144 4.852 4.320 0.646 0.000 0.217 218 A C 2.479 179.946 177.584 -0.195 0.000 1.181 218 A CA 2.134 54.087 52.037 -0.140 0.000 0.623 218 A CB -0.954 17.986 19.000 -0.099 0.000 0.818 218 A HN 1.063 nan 8.150 nan 0.000 0.443 219 A N -0.495 122.183 122.820 -0.236 0.000 1.930 219 A HA 0.039 4.746 4.320 0.646 0.000 0.217 219 A C 2.161 179.315 177.584 -0.716 0.000 1.175 219 A CA 1.339 53.131 52.037 -0.407 0.000 0.627 219 A CB -0.509 18.313 19.000 -0.297 0.000 0.815 219 A HN 0.464 nan 8.150 nan 0.000 0.443 220 L N -0.701 120.201 121.223 -0.534 0.000 2.017 220 L HA -0.161 4.566 4.340 0.646 0.000 0.208 220 L C 2.568 179.242 176.870 -0.327 0.000 1.073 220 L CA 1.173 55.731 54.840 -0.471 0.000 0.745 220 L CB -0.529 41.374 42.059 -0.260 0.000 0.894 220 L HN 0.245 nan 8.230 nan 0.000 0.432 221 V N 0.399 120.169 119.914 -0.240 0.000 2.295 221 V HA -0.334 4.173 4.120 0.646 0.000 0.246 221 V C 2.707 178.711 176.094 -0.151 0.000 1.049 221 V CA 2.333 64.535 62.300 -0.163 0.000 1.024 221 V CB -1.280 30.465 31.823 -0.130 0.000 0.648 221 V HN 0.664 nan 8.190 nan 0.000 0.447 222 D N -0.192 120.101 120.400 -0.178 0.000 2.123 222 D HA -0.162 4.865 4.640 0.646 0.000 0.196 222 D C 2.164 178.385 176.300 -0.133 0.000 0.992 222 D CA 1.904 55.822 54.000 -0.137 0.000 0.833 222 D CB -0.486 40.231 40.800 -0.138 0.000 0.954 222 D HN 0.578 nan 8.370 nan 0.000 0.455 223 A N 0.363 123.039 122.820 -0.240 0.000 1.933 223 A HA 0.302 5.009 4.320 0.646 0.000 0.218 223 A C 2.769 180.326 177.584 -0.045 0.000 1.175 223 A CA 2.485 54.428 52.037 -0.158 0.000 0.628 223 A CB -0.697 18.101 19.000 -0.337 0.000 0.814 223 A HN 0.995 nan 8.150 nan 0.000 0.444 224 A N -0.345 122.429 122.820 -0.077 0.000 1.972 224 A HA -0.136 4.571 4.320 0.646 0.000 0.219 224 A C 2.096 179.702 177.584 0.037 0.000 1.169 224 A CA 1.863 53.894 52.037 -0.009 0.000 0.635 224 A CB -0.323 18.654 19.000 -0.038 0.000 0.810 224 A HN 0.560 nan 8.150 nan 0.000 0.446 225 K N -1.075 119.326 120.400 0.002 0.000 2.044 225 K HA -0.023 4.685 4.320 0.646 0.000 0.204 225 K C 2.014 178.630 176.600 0.026 0.000 1.049 225 K CA 1.512 57.805 56.287 0.009 0.000 0.945 225 K CB -0.358 32.135 32.500 -0.012 0.000 0.724 225 K HN 0.372 nan 8.250 nan 0.000 0.440 226 T N 0.326 114.896 114.554 0.028 0.000 2.803 226 T HA -0.197 4.541 4.350 0.646 0.000 0.269 226 T C 1.523 176.269 174.700 0.078 0.000 1.052 226 T CA 1.210 63.336 62.100 0.043 0.000 1.136 226 T CB -0.288 68.607 68.868 0.045 0.000 0.864 226 T HN 0.329 nan 8.240 nan 0.000 0.467 227 H N -0.297 118.775 119.070 0.004 0.000 2.551 227 H HA 0.155 5.098 4.556 0.645 0.000 0.266 227 H C 1.760 177.094 175.328 0.010 0.000 0.977 227 H CA 1.046 57.102 56.048 0.013 0.000 1.163 227 H CB 0.113 29.886 29.762 0.020 0.000 1.381 227 H HN 0.542 nan 8.280 nan 0.000 0.581 228 G N -1.107 107.701 108.800 0.012 0.000 3.382 228 G HA2 -0.198 4.150 3.960 0.646 0.000 0.214 228 G HA3 -0.198 4.150 3.960 0.646 0.000 0.214 228 G C 0.960 175.868 174.900 0.012 0.000 1.025 228 G CA -0.155 44.931 45.100 -0.024 0.000 0.869 228 G HN 0.593 nan 8.290 nan 0.000 0.458 229 G N 0.920 109.743 108.800 0.039 0.000 2.390 229 G HA2 -0.320 4.027 3.960 0.646 0.000 0.299 229 G HA3 -0.320 4.027 3.960 0.646 0.000 0.299 229 G C 1.138 176.050 174.900 0.019 0.000 1.002 229 G CA 1.165 46.280 45.100 0.025 0.000 0.979 229 G HN 0.677 nan 8.290 nan 0.000 0.513 230 R N -0.501 120.014 120.500 0.026 0.000 2.237 230 R HA 0.034 4.762 4.340 0.646 0.000 0.219 230 R C 0.617 176.927 176.300 0.017 0.000 1.080 230 R CA 1.214 57.326 56.100 0.021 0.000 0.995 230 R CB -0.003 30.314 30.300 0.028 0.000 0.875 230 R HN 0.593 nan 8.270 nan 0.000 0.462 231 D N -0.597 119.810 120.400 0.013 0.000 2.610 231 D HA 0.175 5.202 4.640 0.646 0.000 0.271 231 D C -0.950 175.353 176.300 0.005 0.000 1.174 231 D CA -0.809 53.194 54.000 0.005 0.000 0.949 231 D CB 1.008 41.800 40.800 -0.012 0.000 1.430 231 D HN -0.247 nan 8.370 nan 0.000 0.467 232 N N -0.084 118.621 118.700 0.007 0.000 2.407 232 N HA 0.193 5.321 4.740 0.646 0.000 0.250 232 N C -0.568 174.946 175.510 0.006 0.000 1.236 232 N CA 0.147 53.205 53.050 0.013 0.000 0.879 232 N CB 0.866 39.367 38.487 0.023 0.000 1.088 232 N HN 0.159 nan 8.380 nan 0.000 0.450 233 V N 1.764 121.680 119.914 0.003 0.000 2.623 233 V HA 0.544 5.052 4.120 0.646 0.000 0.304 233 V C -0.931 175.150 176.094 -0.022 0.000 1.054 233 V CA -0.286 62.007 62.300 -0.011 0.000 0.882 233 V CB 1.935 33.743 31.823 -0.026 0.000 1.002 233 V HN 0.725 nan 8.190 nan 0.000 0.424 234 T N 6.014 120.551 114.554 -0.028 0.000 2.916 234 T HA 0.693 5.430 4.350 0.646 0.000 0.298 234 T C -0.806 173.829 174.700 -0.109 0.000 1.031 234 T CA -0.421 61.637 62.100 -0.069 0.000 0.993 234 T CB 1.587 70.460 68.868 0.009 0.000 1.045 234 T HN 1.205 nan 8.240 nan 0.000 0.454 235 V N 0.215 120.001 119.914 -0.213 0.000 2.841 235 V HA 0.960 5.468 4.120 0.646 0.000 0.310 235 V C -1.078 174.840 176.094 -0.294 0.000 1.090 235 V CA -0.883 61.299 62.300 -0.196 0.000 0.930 235 V CB 1.933 33.654 31.823 -0.170 0.000 1.014 235 V HN 0.639 nan 8.190 nan 0.000 0.425 236 V N 4.157 123.960 119.914 -0.185 0.000 2.531 236 V HA 0.626 5.133 4.120 0.646 0.000 0.301 236 V C -0.368 175.639 176.094 -0.145 0.000 1.034 236 V CA -0.455 61.742 62.300 -0.172 0.000 0.865 236 V CB 1.872 33.661 31.823 -0.056 0.000 0.995 236 V HN 0.844 nan 8.190 nan 0.000 0.424 237 V N 6.496 126.311 119.914 -0.164 0.000 2.448 237 V HA 0.571 5.079 4.120 0.646 0.000 0.295 237 V C -0.379 175.601 176.094 -0.188 0.000 1.025 237 V CA -0.430 61.772 62.300 -0.164 0.000 0.859 237 V CB 1.825 33.551 31.823 -0.161 0.000 0.988 237 V HN 0.702 nan 8.190 nan 0.000 0.431 238 I N 3.197 123.642 120.570 -0.209 0.000 2.436 238 I HA 0.442 5.000 4.170 0.646 0.000 0.289 238 I C 0.043 176.078 176.117 -0.136 0.000 1.010 238 I CA -0.139 61.019 61.300 -0.237 0.000 1.098 238 I CB 2.126 39.884 38.000 -0.402 0.000 1.266 238 I HN 0.566 nan 8.210 nan 0.000 0.434 239 S N 4.935 120.576 115.700 -0.098 0.000 2.437 239 S HA 0.625 5.482 4.470 0.646 0.000 0.305 239 S C -0.179 174.409 174.600 -0.019 0.000 1.109 239 S CA -0.515 57.656 58.200 -0.048 0.000 1.099 239 S CB 0.881 64.052 63.200 -0.048 0.000 1.004 239 S HN 0.307 nan 8.310 nan 0.000 0.475 240 V N 0.000 119.920 119.914 0.010 0.000 2.409 240 V HA 0.000 4.508 4.120 0.646 0.000 0.244 240 V CA 0.000 62.313 62.300 0.022 0.000 1.235 240 V CB 0.000 31.842 31.823 0.031 0.000 1.184 240 V HN 0.000 nan 8.190 nan 0.000 0.556