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 1ecp_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATPHINAEMG DFADVVLMPG DPLRAKYIAE TFLEDAREVN NVRGMLGFTG DATA SEQUENCE TYKGRKISVM GHGMGIPSCS IYTKELITDF GVKKIIRVGS CGAVLPHVKL DATA SEQUENCE RDVVIGMGAC TDSKVNRIRF KDHDFAAIAD FDMVRNAVDA AKALGIDARV DATA SEQUENCE GNLFSADLFY SPDGEMFDVM EKYGILGVEM EAAGIYGVAA EFGAKALTIC DATA SEQUENCE TVSDHIRTHE QTTAAERQTT FNDMIKIALE SVLLGDK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.654 177.584 0.116 0.000 1.274 1 A CA 0.000 52.149 52.037 0.187 0.000 0.836 1 A CB 0.000 19.058 19.000 0.097 0.000 0.831 2 T N -0.773 113.897 114.554 0.193 0.000 2.841 2 T HA 0.759 5.129 4.350 0.032 0.000 0.296 2 T C -2.578 172.182 174.700 0.100 0.000 1.166 2 T CA -1.563 60.618 62.100 0.136 0.000 1.007 2 T CB 1.520 70.525 68.868 0.227 0.000 1.253 2 T HN 0.136 nan 8.240 nan 0.000 0.511 3 P HA -0.001 nan 4.420 nan 0.000 0.224 3 P C 0.270 177.366 177.300 -0.341 0.000 1.142 3 P CA 1.242 64.267 63.100 -0.125 0.000 0.778 3 P CB -0.072 31.559 31.700 -0.114 0.000 0.764 4 H N -3.408 115.716 119.070 0.090 0.000 3.398 4 H HA 0.372 4.940 4.556 0.019 0.000 0.260 4 H C 0.208 175.668 175.328 0.219 0.000 1.189 4 H CA -0.145 55.983 56.048 0.133 0.000 1.145 4 H CB 0.628 30.422 29.762 0.053 0.000 1.599 4 H HN 0.018 nan 8.280 nan 0.000 0.615 5 I N 2.215 122.960 120.570 0.292 0.000 2.497 5 I HA 0.083 4.272 4.170 0.032 0.000 0.284 5 I C -0.037 176.230 176.117 0.250 0.000 1.060 5 I CA -0.683 60.769 61.300 0.252 0.000 1.071 5 I CB 1.624 39.769 38.000 0.241 0.000 1.216 5 I HN 0.183 nan 8.210 nan 0.000 0.442 6 N N 4.699 123.488 118.700 0.149 0.000 2.521 6 N HA 0.038 4.797 4.740 0.032 0.000 0.188 6 N C 0.569 176.162 175.510 0.140 0.000 1.146 6 N CA -0.073 53.051 53.050 0.124 0.000 0.893 6 N CB -0.015 38.507 38.487 0.059 0.000 0.975 6 N HN 0.553 nan 8.380 nan 0.000 0.451 7 A N 0.000 122.915 122.820 0.157 0.000 2.346 7 A HA 0.390 4.729 4.320 0.032 0.000 0.255 7 A C 0.099 177.916 177.584 0.389 0.000 1.113 7 A CA -0.126 51.987 52.037 0.128 0.000 0.798 7 A CB 0.111 19.047 19.000 -0.106 0.000 1.073 7 A HN 0.342 nan 8.150 nan 0.000 0.502 8 E N -0.949 119.446 120.200 0.326 0.000 2.299 8 E HA 0.519 4.888 4.350 0.032 0.000 0.265 8 E C -0.400 176.435 176.600 0.392 0.000 0.911 8 E CA -0.867 55.721 56.400 0.314 0.000 0.789 8 E CB 1.212 30.993 29.700 0.134 0.000 1.246 8 E HN 0.590 nan 8.360 nan 0.000 0.427 9 M N 2.589 122.318 119.600 0.215 0.000 2.261 9 M HA 0.243 4.743 4.480 0.032 0.000 0.350 9 M C 0.908 177.318 176.300 0.182 0.000 1.343 9 M CA 1.994 57.402 55.300 0.179 0.000 1.003 9 M CB -0.387 32.226 32.600 0.022 0.000 1.848 9 M HN 0.681 nan 8.290 nan 0.000 0.456 10 G N 3.206 112.140 108.800 0.223 0.000 2.279 10 G HA2 -0.232 3.747 3.960 0.032 0.000 0.223 10 G HA3 -0.232 3.747 3.960 0.032 0.000 0.223 10 G C 0.701 175.665 174.900 0.106 0.000 1.015 10 G CA 0.222 45.406 45.100 0.140 0.000 0.621 10 G HN 0.672 nan 8.290 nan 0.000 0.506 11 D N 0.053 120.506 120.400 0.088 0.000 2.310 11 D HA 0.148 4.807 4.640 0.032 0.000 0.212 11 D C 0.448 176.567 176.300 -0.302 0.000 0.965 11 D CA 0.712 54.632 54.000 -0.132 0.000 0.879 11 D CB -0.036 40.614 40.800 -0.250 0.000 0.921 11 D HN 0.371 nan 8.370 nan 0.000 0.510 12 F N -0.023 119.951 119.950 0.040 0.000 2.480 12 F HA 0.532 5.076 4.527 0.029 0.000 0.329 12 F C 0.607 176.435 175.800 0.047 0.000 1.091 12 F CA -1.322 56.682 58.000 0.008 0.000 0.972 12 F CB 1.320 40.298 39.000 -0.037 0.000 1.150 12 F HN -0.289 nan 8.300 nan 0.000 0.467 13 A N 1.537 124.506 122.820 0.249 0.000 2.313 13 A HA 0.216 4.556 4.320 0.032 0.000 0.261 13 A C 1.132 178.808 177.584 0.154 0.000 1.090 13 A CA -0.163 51.970 52.037 0.160 0.000 0.807 13 A CB 0.089 19.163 19.000 0.124 0.000 1.055 13 A HN 0.837 nan 8.150 nan 0.000 0.492 14 D N -0.138 120.328 120.400 0.112 0.000 2.384 14 D HA -0.080 4.579 4.640 0.032 0.000 0.222 14 D C 0.358 176.703 176.300 0.075 0.000 0.976 14 D CA 1.235 55.290 54.000 0.091 0.000 0.915 14 D CB -0.220 40.623 40.800 0.073 0.000 0.896 14 D HN 0.309 nan 8.370 nan 0.000 0.523 15 V N 0.370 120.330 119.914 0.076 0.000 2.841 15 V HA 0.520 4.660 4.120 0.032 0.000 0.310 15 V C -1.234 174.897 176.094 0.063 0.000 1.090 15 V CA -0.781 61.553 62.300 0.056 0.000 0.930 15 V CB 2.270 34.118 31.823 0.041 0.000 1.014 15 V HN 0.135 nan 8.190 nan 0.000 0.425 16 V N 4.697 124.636 119.914 0.043 0.000 2.709 16 V HA 0.747 4.886 4.120 0.032 0.000 0.308 16 V C -1.263 174.848 176.094 0.028 0.000 1.062 16 V CA -0.869 61.457 62.300 0.044 0.000 0.901 16 V CB 1.705 33.532 31.823 0.007 0.000 1.003 16 V HN 0.747 nan 8.190 nan 0.000 0.425 17 L N 5.511 126.749 121.223 0.024 0.000 2.289 17 L HA 0.655 5.014 4.340 0.032 0.000 0.285 17 L C 0.195 177.082 176.870 0.027 0.000 1.049 17 L CA -0.047 54.795 54.840 0.003 0.000 0.804 17 L CB 1.448 43.480 42.059 -0.045 0.000 1.195 17 L HN 0.698 nan 8.230 nan 0.000 0.428 18 M N 6.514 126.142 119.600 0.047 0.000 2.016 18 M HA 0.351 4.850 4.480 0.032 0.000 0.315 18 M C -2.443 173.840 176.300 -0.029 0.000 0.930 18 M CA -1.535 53.797 55.300 0.053 0.000 0.899 18 M CB 1.653 34.376 32.600 0.204 0.000 1.401 18 M HN 0.262 nan 8.290 nan 0.000 0.386 19 P HA 0.222 nan 4.420 nan 0.000 0.277 19 P C 0.372 177.395 177.300 -0.461 0.000 1.271 19 P CA -0.077 62.962 63.100 -0.102 0.000 0.795 19 P CB 1.178 32.923 31.700 0.074 0.000 1.101 20 G N -0.556 108.064 108.800 -0.301 0.000 2.425 20 G HA2 -0.080 3.899 3.960 0.032 0.000 0.213 20 G HA3 -0.080 3.899 3.960 0.032 0.000 0.213 20 G C 0.373 175.153 174.900 -0.200 0.000 1.201 20 G CA 0.456 45.360 45.100 -0.326 0.000 0.799 20 G HN 0.488 nan 8.290 nan 0.000 0.534 21 D N 0.821 121.151 120.400 -0.116 0.000 2.383 21 D HA 0.200 4.859 4.640 0.032 0.000 0.252 21 D C -1.424 174.847 176.300 -0.048 0.000 1.166 21 D CA -1.898 52.057 54.000 -0.075 0.000 0.879 21 D CB 1.854 42.603 40.800 -0.085 0.000 1.164 21 D HN -0.044 nan 8.370 nan 0.000 0.462 22 P HA -0.098 nan 4.420 nan 0.000 0.220 22 P C 1.319 178.665 177.300 0.077 0.000 1.148 22 P CA 0.453 63.552 63.100 -0.000 0.000 0.803 22 P CB 0.359 32.051 31.700 -0.012 0.000 0.782 23 L N -0.996 120.260 121.223 0.055 0.000 2.156 23 L HA -0.052 4.308 4.340 0.032 0.000 0.208 23 L C 2.370 179.311 176.870 0.118 0.000 1.095 23 L CA 1.638 56.527 54.840 0.082 0.000 0.770 23 L CB -1.020 41.057 42.059 0.031 0.000 0.914 23 L HN -0.105 nan 8.230 nan 0.000 0.439 24 R N -0.740 119.811 120.500 0.084 0.000 2.120 24 R HA -0.090 4.270 4.340 0.032 0.000 0.234 24 R C 2.271 178.751 176.300 0.300 0.000 1.123 24 R CA 1.120 57.325 56.100 0.175 0.000 0.975 24 R CB -0.540 29.834 30.300 0.123 0.000 0.866 24 R HN 0.360 nan 8.270 nan 0.000 0.446 25 A N 1.744 124.698 122.820 0.223 0.000 1.883 25 A HA -0.238 4.101 4.320 0.032 0.000 0.217 25 A C 2.095 179.831 177.584 0.253 0.000 1.186 25 A CA 1.610 53.804 52.037 0.262 0.000 0.624 25 A CB -0.402 18.761 19.000 0.271 0.000 0.822 25 A HN 0.232 nan 8.150 nan 0.000 0.444 26 K N -1.678 118.875 120.400 0.256 0.000 2.032 26 K HA -0.236 4.104 4.320 0.032 0.000 0.209 26 K C 1.962 178.514 176.600 -0.080 0.000 1.048 26 K CA 1.952 58.208 56.287 -0.051 0.000 0.927 26 K CB -0.449 32.124 32.500 0.122 0.000 0.712 26 K HN 0.549 nan 8.250 nan 0.000 0.441 27 Y N 1.416 121.719 120.300 0.006 0.000 2.097 27 Y HA -0.250 4.319 4.550 0.031 0.000 0.282 27 Y C 1.791 177.747 175.900 0.093 0.000 1.152 27 Y CA 1.970 60.106 58.100 0.060 0.000 1.136 27 Y CB -0.210 38.347 38.460 0.162 0.000 0.975 27 Y HN 0.042 nan 8.280 nan 0.000 0.498 28 I N 0.384 121.105 120.570 0.252 0.000 2.127 28 I HA -0.391 3.798 4.170 0.032 0.000 0.241 28 I C 2.762 178.896 176.117 0.029 0.000 1.075 28 I CA 1.429 62.847 61.300 0.197 0.000 1.334 28 I CB -0.985 37.108 38.000 0.155 0.000 1.040 28 I HN 0.386 nan 8.210 nan 0.000 0.405 29 A N 0.473 123.233 122.820 -0.100 0.000 1.883 29 A HA -0.224 4.116 4.320 0.032 0.000 0.217 29 A C 1.850 179.297 177.584 -0.228 0.000 1.186 29 A CA 1.661 53.571 52.037 -0.211 0.000 0.624 29 A CB -0.691 17.960 19.000 -0.582 0.000 0.822 29 A HN 0.513 nan 8.150 nan 0.000 0.444 30 E N -0.731 119.293 120.200 -0.295 0.000 2.330 30 E HA 0.171 4.541 4.350 0.032 0.000 0.210 30 E C 0.198 176.617 176.600 -0.302 0.000 1.256 30 E CA 0.400 56.644 56.400 -0.260 0.000 1.346 30 E CB 0.008 29.566 29.700 -0.237 0.000 1.308 30 E HN 0.595 nan 8.360 nan 0.000 0.441 31 T N -1.493 112.875 114.554 -0.311 0.000 3.769 31 T HA 0.047 4.417 4.350 0.032 0.000 0.271 31 T C 0.784 175.221 174.700 -0.440 0.000 0.931 31 T CA -0.317 61.495 62.100 -0.481 0.000 1.159 31 T CB -0.276 68.079 68.868 -0.854 0.000 1.083 31 T HN 0.094 nan 8.240 nan 0.000 0.418 32 F N 1.152 121.017 119.950 -0.143 0.000 2.754 32 F HA 0.476 5.021 4.527 0.031 0.000 0.297 32 F C 0.175 176.024 175.800 0.081 0.000 1.122 32 F CA 0.048 58.039 58.000 -0.015 0.000 1.400 32 F CB 0.203 39.159 39.000 -0.075 0.000 1.117 32 F HN 0.046 nan 8.300 nan 0.000 0.587 33 L N -0.235 121.076 121.223 0.147 0.000 2.334 33 L HA 0.379 4.738 4.340 0.032 0.000 0.273 33 L C -0.163 176.730 176.870 0.040 0.000 1.013 33 L CA -0.973 53.940 54.840 0.122 0.000 0.816 33 L CB 1.373 43.480 42.059 0.080 0.000 1.278 33 L HN -0.114 nan 8.230 nan 0.000 0.431 34 E N 0.604 120.831 120.200 0.044 0.000 2.202 34 E HA 0.312 4.681 4.350 0.032 0.000 0.272 34 E C -0.913 175.691 176.600 0.008 0.000 0.951 34 E CA -0.623 55.781 56.400 0.006 0.000 0.813 34 E CB 1.047 30.746 29.700 -0.001 0.000 1.151 34 E HN 0.538 nan 8.360 nan 0.000 0.398 35 D N 0.398 120.794 120.400 -0.006 0.000 2.737 35 D HA -0.207 4.452 4.640 0.032 0.000 0.233 35 D C -0.769 175.537 176.300 0.009 0.000 1.155 35 D CA 1.019 55.018 54.000 -0.001 0.000 0.667 35 D CB -1.202 39.600 40.800 0.003 0.000 1.060 35 D HN 0.464 nan 8.370 nan 0.000 0.427 36 A N 0.910 123.732 122.820 0.002 0.000 2.409 36 A HA 0.570 4.910 4.320 0.032 0.000 0.262 36 A C 0.830 178.445 177.584 0.052 0.000 1.113 36 A CA -0.311 51.739 52.037 0.023 0.000 0.790 36 A CB 0.577 19.564 19.000 -0.021 0.000 1.046 36 A HN 0.324 nan 8.150 nan 0.000 0.496 37 R N 2.044 122.601 120.500 0.095 0.000 2.670 37 R HA 0.550 4.909 4.340 0.032 0.000 0.289 37 R C -0.594 175.815 176.300 0.181 0.000 0.965 37 R CA -0.716 55.450 56.100 0.110 0.000 0.899 37 R CB 1.502 31.820 30.300 0.030 0.000 1.173 37 R HN 0.669 nan 8.270 nan 0.000 0.456 38 E N 2.538 122.858 120.200 0.200 0.000 2.104 38 E HA 0.040 4.410 4.350 0.032 0.000 0.278 38 E C 0.542 177.041 176.600 -0.169 0.000 1.127 38 E CA -0.406 55.986 56.400 -0.014 0.000 0.897 38 E CB 1.004 30.716 29.700 0.021 0.000 1.043 38 E HN 0.620 nan 8.360 nan 0.000 0.410 39 V N 1.062 120.794 119.914 -0.303 0.000 3.647 39 V HA 0.347 4.486 4.120 0.032 0.000 0.279 39 V C 0.321 176.221 176.094 -0.324 0.000 1.314 39 V CA -0.081 62.012 62.300 -0.345 0.000 1.125 39 V CB -0.439 31.036 31.823 -0.580 0.000 0.907 39 V HN 0.578 nan 8.190 nan 0.000 0.434 40 N N 0.710 119.221 118.700 -0.316 0.000 2.555 40 N HA 0.361 5.120 4.740 0.032 0.000 0.265 40 N C -0.550 174.819 175.510 -0.236 0.000 1.135 40 N CA 0.310 53.236 53.050 -0.206 0.000 0.925 40 N CB 1.702 40.121 38.487 -0.113 0.000 1.662 40 N HN 0.471 nan 8.380 nan 0.000 0.489 41 N N 0.834 119.453 118.700 -0.135 0.000 1.958 41 N HA 0.013 4.773 4.740 0.032 0.000 0.223 41 N C 0.408 175.892 175.510 -0.044 0.000 1.395 41 N CA -0.221 52.760 53.050 -0.115 0.000 0.737 41 N CB 0.592 39.014 38.487 -0.107 0.000 1.155 41 N HN 0.095 nan 8.380 nan 0.000 0.529 42 V N 2.033 121.940 119.914 -0.012 0.000 2.265 42 V HA -0.333 3.806 4.120 0.032 0.000 0.247 42 V C 1.735 177.853 176.094 0.040 0.000 1.024 42 V CA 2.050 64.367 62.300 0.028 0.000 1.038 42 V CB -0.499 31.364 31.823 0.067 0.000 0.675 42 V HN 0.438 nan 8.190 nan 0.000 0.485 43 R N 0.502 121.049 120.500 0.079 0.000 2.823 43 R HA 0.281 4.640 4.340 0.032 0.000 0.250 43 R C 1.364 177.696 176.300 0.052 0.000 1.332 43 R CA 0.671 56.822 56.100 0.085 0.000 1.259 43 R CB -0.397 29.996 30.300 0.155 0.000 1.225 43 R HN 0.866 nan 8.270 nan 0.000 0.545 44 G N 0.579 109.391 108.800 0.019 0.000 2.179 44 G HA2 -0.319 3.660 3.960 0.032 0.000 0.260 44 G HA3 -0.319 3.660 3.960 0.032 0.000 0.260 44 G C 0.175 175.062 174.900 -0.023 0.000 0.977 44 G CA 0.048 45.150 45.100 0.003 0.000 0.641 44 G HN 0.302 nan 8.290 nan 0.000 0.533 45 M N 2.158 121.732 119.600 -0.044 0.000 2.557 45 M HA 0.529 5.028 4.480 0.032 0.000 0.328 45 M C 0.607 176.797 176.300 -0.183 0.000 1.423 45 M CA -0.677 54.545 55.300 -0.131 0.000 1.418 45 M CB -0.363 32.094 32.600 -0.239 0.000 1.381 45 M HN 0.171 nan 8.290 nan 0.000 0.467 46 L N 3.634 124.757 121.223 -0.166 0.000 2.462 46 L HA 0.431 4.790 4.340 0.032 0.000 0.272 46 L C 0.873 177.479 176.870 -0.440 0.000 1.166 46 L CA -0.333 54.309 54.840 -0.330 0.000 0.880 46 L CB 0.059 42.024 42.059 -0.157 0.000 1.142 46 L HN 0.776 nan 8.230 nan 0.000 0.473 47 G N 3.649 112.062 108.800 -0.645 0.000 2.702 47 G HA2 0.654 4.634 3.960 0.032 0.000 0.295 47 G HA3 0.654 4.634 3.960 0.032 0.000 0.295 47 G C -1.119 173.422 174.900 -0.599 0.000 1.446 47 G CA -0.289 44.583 45.100 -0.381 0.000 0.983 47 G HN 0.290 nan 8.290 nan 0.000 0.520 48 F N 0.499 120.441 119.950 -0.013 0.000 2.556 48 F HA 0.754 5.301 4.527 0.033 0.000 0.327 48 F C 0.506 176.271 175.800 -0.059 0.000 1.059 48 F CA -0.865 57.100 58.000 -0.058 0.000 0.953 48 F CB 2.833 41.820 39.000 -0.022 0.000 1.227 48 F HN 0.236 nan 8.300 nan 0.000 0.478 49 T N 0.551 115.168 114.554 0.105 0.000 2.881 49 T HA 0.718 5.087 4.350 0.032 0.000 0.290 49 T C -0.100 174.637 174.700 0.062 0.000 1.000 49 T CA -0.762 61.363 62.100 0.042 0.000 0.978 49 T CB 1.665 70.486 68.868 -0.077 0.000 0.997 49 T HN 0.969 nan 8.240 nan 0.000 0.443 50 G N 0.725 109.567 108.800 0.070 0.000 2.976 50 G HA2 0.738 4.718 3.960 0.032 0.000 0.276 50 G HA3 0.738 4.718 3.960 0.032 0.000 0.276 50 G C -1.213 173.730 174.900 0.072 0.000 1.207 50 G CA -0.484 44.652 45.100 0.061 0.000 0.803 50 G HN 0.752 nan 8.290 nan 0.000 0.572 51 T N -1.333 113.269 114.554 0.080 0.000 2.916 51 T HA 0.573 4.942 4.350 0.032 0.000 0.298 51 T C -2.228 172.565 174.700 0.155 0.000 1.031 51 T CA -0.434 61.724 62.100 0.097 0.000 0.993 51 T CB 1.469 70.369 68.868 0.053 0.000 1.045 51 T HN 0.720 nan 8.240 nan 0.000 0.454 52 Y N 4.335 124.649 120.300 0.024 0.000 2.426 52 Y HA 0.455 5.025 4.550 0.033 0.000 0.325 52 Y C 0.424 176.337 175.900 0.021 0.000 0.989 52 Y CA -0.675 57.442 58.100 0.029 0.000 1.284 52 Y CB 0.428 38.910 38.460 0.037 0.000 1.104 52 Y HN 0.936 nan 8.280 nan 0.000 0.481 53 K N 4.403 124.642 120.400 -0.268 0.000 3.192 53 K HA -0.224 4.115 4.320 0.032 0.000 0.278 53 K C 0.923 177.477 176.600 -0.078 0.000 1.164 53 K CA 0.887 57.033 56.287 -0.235 0.000 0.816 53 K CB -1.629 30.662 32.500 -0.350 0.000 1.256 53 K HN 1.319 nan 8.250 nan 0.000 0.497 54 G N 0.052 108.835 108.800 -0.029 0.000 2.225 54 G HA2 -0.342 3.637 3.960 0.032 0.000 0.254 54 G HA3 -0.342 3.637 3.960 0.032 0.000 0.254 54 G C 0.028 174.948 174.900 0.032 0.000 0.988 54 G CA 0.327 45.427 45.100 0.001 0.000 0.625 54 G HN 0.224 nan 8.290 nan 0.000 0.527 55 R N 1.316 121.853 120.500 0.061 0.000 2.216 55 R HA 0.332 4.691 4.340 0.032 0.000 0.332 55 R C 0.410 176.772 176.300 0.103 0.000 1.056 55 R CA -0.401 55.753 56.100 0.090 0.000 0.901 55 R CB 0.566 30.943 30.300 0.130 0.000 1.039 55 R HN 0.423 nan 8.270 nan 0.000 0.456 56 K N 5.342 125.789 120.400 0.079 0.000 2.416 56 K HA 0.156 4.495 4.320 0.032 0.000 0.283 56 K C -0.564 176.088 176.600 0.087 0.000 1.037 56 K CA 0.215 56.548 56.287 0.077 0.000 0.995 56 K CB 0.367 32.905 32.500 0.064 0.000 0.938 56 K HN 0.517 nan 8.250 nan 0.000 0.475 57 I N 2.423 123.048 120.570 0.092 0.000 2.722 57 I HA 0.150 4.339 4.170 0.032 0.000 0.295 57 I C -0.648 175.529 176.117 0.100 0.000 1.161 57 I CA -0.825 60.527 61.300 0.086 0.000 1.032 57 I CB 2.526 40.562 38.000 0.060 0.000 1.244 57 I HN 0.555 nan 8.210 nan 0.000 0.421 58 S N 3.792 119.569 115.700 0.127 0.000 2.578 58 S HA 0.780 5.269 4.470 0.032 0.000 0.301 58 S C -0.679 174.016 174.600 0.158 0.000 1.091 58 S CA -0.676 57.633 58.200 0.181 0.000 1.032 58 S CB 2.369 65.778 63.200 0.349 0.000 1.064 58 S HN 0.457 nan 8.310 nan 0.000 0.508 59 V N 0.317 120.346 119.914 0.192 0.000 2.760 59 V HA 0.854 4.993 4.120 0.032 0.000 0.309 59 V C -0.810 175.392 176.094 0.179 0.000 1.077 59 V CA -0.717 61.679 62.300 0.161 0.000 0.910 59 V CB 1.528 33.450 31.823 0.164 0.000 1.008 59 V HN 0.960 nan 8.190 nan 0.000 0.424 60 M N 3.358 123.009 119.600 0.084 0.000 2.365 60 M HA 0.713 5.212 4.480 0.032 0.000 0.288 60 M C 0.044 176.292 176.300 -0.086 0.000 1.152 60 M CA -0.071 55.227 55.300 -0.004 0.000 0.948 60 M CB 2.102 34.674 32.600 -0.046 0.000 1.729 60 M HN 1.196 nan 8.290 nan 0.000 0.487 61 G N 1.005 109.720 108.800 -0.140 0.000 2.606 61 G HA2 0.338 4.317 3.960 0.032 0.000 0.252 61 G HA3 0.338 4.317 3.960 0.032 0.000 0.252 61 G C -0.221 174.526 174.900 -0.255 0.000 1.206 61 G CA 0.061 45.031 45.100 -0.215 0.000 0.861 61 G HN 1.015 nan 8.290 nan 0.000 0.561 62 H N -1.593 117.433 119.070 -0.075 0.000 3.233 62 H HA 0.449 5.021 4.556 0.027 0.000 0.263 62 H C 0.966 176.387 175.328 0.156 0.000 1.168 62 H CA -0.258 55.803 56.048 0.021 0.000 1.159 62 H CB -0.288 29.515 29.762 0.067 0.000 1.593 62 H HN 1.358 nan 8.280 nan 0.000 0.580 63 G N 1.377 110.331 108.800 0.256 0.000 2.829 63 G HA2 -0.182 3.797 3.960 0.032 0.000 0.628 63 G HA3 -0.182 3.797 3.960 0.032 0.000 0.628 63 G C -0.160 174.909 174.900 0.281 0.000 1.412 63 G CA -0.339 44.905 45.100 0.240 0.000 0.864 63 G HN 0.669 nan 8.290 nan 0.000 0.544 64 M N -0.161 119.528 119.600 0.149 0.000 2.205 64 M HA 0.705 5.204 4.480 0.032 0.000 0.344 64 M C 0.555 176.898 176.300 0.071 0.000 1.085 64 M CA -0.022 55.346 55.300 0.113 0.000 1.001 64 M CB 1.405 34.034 32.600 0.050 0.000 1.626 64 M HN 2.753 nan 8.290 nan 0.000 0.442 65 G N 2.175 111.005 108.800 0.049 0.000 2.576 65 G HA2 -0.067 3.912 3.960 0.032 0.000 0.686 65 G HA3 -0.067 3.912 3.960 0.032 0.000 0.686 65 G C -0.104 174.775 174.900 -0.036 0.000 1.242 65 G CA -0.782 44.326 45.100 0.013 0.000 0.819 65 G HN 0.872 nan 8.290 nan 0.000 0.655 66 I N 1.048 121.585 120.570 -0.056 0.000 2.163 66 I HA -0.137 4.052 4.170 0.032 0.000 0.243 66 I C 0.118 176.187 176.117 -0.080 0.000 1.085 66 I CA 2.002 63.250 61.300 -0.088 0.000 1.347 66 I CB -0.815 37.132 38.000 -0.089 0.000 1.044 66 I HN 0.409 nan 8.210 nan 0.000 0.408 67 P HA -0.147 nan 4.420 nan 0.000 0.217 67 P C 1.900 179.137 177.300 -0.106 0.000 1.150 67 P CA 1.413 64.468 63.100 -0.074 0.000 0.832 67 P CB 0.077 31.746 31.700 -0.053 0.000 0.787 68 S N -0.633 115.023 115.700 -0.074 0.000 2.335 68 S HA -0.170 4.319 4.470 0.032 0.000 0.216 68 S C 2.146 176.706 174.600 -0.066 0.000 1.032 68 S CA 1.641 59.797 58.200 -0.072 0.000 1.000 68 S CB -1.322 61.910 63.200 0.054 0.000 0.928 68 S HN 0.360 nan 8.310 nan 0.000 0.434 69 C N 1.326 120.612 119.300 -0.024 0.000 2.410 69 C HA 0.068 4.548 4.460 0.032 0.000 0.281 69 C C 2.694 177.648 174.990 -0.061 0.000 1.318 69 C CA 0.875 59.866 59.018 -0.046 0.000 1.776 69 C CB -1.862 25.668 27.740 -0.351 0.000 1.942 69 C HN 0.482 nan 8.230 nan 0.000 0.508 70 S N 1.458 117.101 115.700 -0.095 0.000 2.383 70 S HA 0.008 4.497 4.470 0.032 0.000 0.227 70 S C 1.711 176.251 174.600 -0.098 0.000 1.026 70 S CA 1.699 59.855 58.200 -0.073 0.000 0.981 70 S CB -0.356 62.802 63.200 -0.069 0.000 0.818 70 S HN 0.723 nan 8.310 nan 0.000 0.472 71 I N 0.132 120.569 120.570 -0.222 0.000 2.163 71 I HA -0.189 4.000 4.170 0.032 0.000 0.240 71 I C 2.046 177.990 176.117 -0.288 0.000 1.081 71 I CA 1.374 62.461 61.300 -0.356 0.000 1.353 71 I CB -0.453 37.123 38.000 -0.706 0.000 1.054 71 I HN 0.244 nan 8.210 nan 0.000 0.407 72 Y N 1.375 121.611 120.300 -0.108 0.000 2.181 72 Y HA -0.265 4.293 4.550 0.013 0.000 0.288 72 Y C 3.096 178.948 175.900 -0.080 0.000 1.146 72 Y CA 1.796 59.849 58.100 -0.078 0.000 1.164 72 Y CB -1.592 36.840 38.460 -0.048 0.000 0.982 72 Y HN 0.329 nan 8.280 nan 0.000 0.515 73 T N -1.252 113.352 114.554 0.084 0.000 2.708 73 T HA -0.246 4.123 4.350 0.032 0.000 0.266 73 T C 1.874 176.569 174.700 -0.008 0.000 1.037 73 T CA 1.607 63.728 62.100 0.034 0.000 1.146 73 T CB -0.364 68.529 68.868 0.041 0.000 0.865 73 T HN 0.149 nan 8.240 nan 0.000 0.435 74 K N 1.901 122.278 120.400 -0.037 0.000 2.009 74 K HA -0.141 4.198 4.320 0.032 0.000 0.210 74 K C 2.213 178.681 176.600 -0.220 0.000 1.049 74 K CA 2.002 58.181 56.287 -0.179 0.000 0.929 74 K CB -0.647 31.769 32.500 -0.140 0.000 0.714 74 K HN 0.586 nan 8.250 nan 0.000 0.440 75 E N 0.193 120.343 120.200 -0.083 0.000 2.110 75 E HA -0.138 4.231 4.350 0.032 0.000 0.193 75 E C 2.094 178.770 176.600 0.127 0.000 0.988 75 E CA 1.381 57.792 56.400 0.017 0.000 0.804 75 E CB -0.170 29.619 29.700 0.148 0.000 0.745 75 E HN 0.281 nan 8.360 nan 0.000 0.458 76 L N 0.675 121.948 121.223 0.083 0.000 2.093 76 L HA -0.186 4.173 4.340 0.032 0.000 0.208 76 L C 2.275 179.173 176.870 0.045 0.000 1.085 76 L CA 0.527 55.399 54.840 0.052 0.000 0.755 76 L CB -0.276 41.683 42.059 -0.168 0.000 0.904 76 L HN 0.206 nan 8.230 nan 0.000 0.435 77 I N -0.523 120.029 120.570 -0.030 0.000 2.162 77 I HA -0.178 4.012 4.170 0.032 0.000 0.238 77 I C 2.552 178.615 176.117 -0.089 0.000 1.076 77 I CA 1.606 62.880 61.300 -0.042 0.000 1.353 77 I CB -1.655 36.316 38.000 -0.048 0.000 1.063 77 I HN 0.210 nan 8.210 nan 0.000 0.408 78 T N 0.996 115.423 114.554 -0.211 0.000 2.777 78 T HA -0.114 4.255 4.350 0.032 0.000 0.266 78 T C 1.289 175.884 174.700 -0.174 0.000 1.040 78 T CA 1.501 63.463 62.100 -0.231 0.000 1.141 78 T CB -0.121 68.523 68.868 -0.373 0.000 0.868 78 T HN 0.369 nan 8.240 nan 0.000 0.444 79 D N -0.444 119.835 120.400 -0.201 0.000 2.422 79 D HA 0.125 4.784 4.640 0.032 0.000 0.218 79 D C 0.675 176.668 176.300 -0.512 0.000 1.047 79 D CA 0.337 54.110 54.000 -0.379 0.000 0.885 79 D CB 0.132 40.608 40.800 -0.540 0.000 1.035 79 D HN 0.399 nan 8.370 nan 0.000 0.502 80 F N 0.709 120.652 119.950 -0.012 0.000 2.647 80 F HA 0.320 4.866 4.527 0.032 0.000 0.300 80 F C 1.679 177.503 175.800 0.040 0.000 1.106 80 F CA -0.298 57.730 58.000 0.045 0.000 1.313 80 F CB 0.604 39.636 39.000 0.053 0.000 1.007 80 F HN -0.059 nan 8.300 nan 0.000 0.536 81 G N 0.952 109.817 108.800 0.108 0.000 2.244 81 G HA2 -0.316 3.664 3.960 0.032 0.000 0.274 81 G HA3 -0.316 3.664 3.960 0.032 0.000 0.274 81 G C 0.322 175.278 174.900 0.093 0.000 1.002 81 G CA 0.347 45.498 45.100 0.084 0.000 0.740 81 G HN 0.189 nan 8.290 nan 0.000 0.516 82 V N 0.651 120.621 119.914 0.093 0.000 2.540 82 V HA 0.134 4.273 4.120 0.032 0.000 0.297 82 V C 1.497 177.624 176.094 0.055 0.000 1.024 82 V CA 0.636 62.975 62.300 0.066 0.000 1.105 82 V CB 1.244 33.074 31.823 0.011 0.000 0.938 82 V HN 0.306 nan 8.190 nan 0.000 0.482 83 K N 3.444 123.879 120.400 0.058 0.000 2.276 83 K HA 0.225 4.565 4.320 0.032 0.000 0.198 83 K C 0.319 176.950 176.600 0.053 0.000 1.052 83 K CA 0.690 57.011 56.287 0.055 0.000 0.984 83 K CB 0.309 32.841 32.500 0.053 0.000 0.836 83 K HN 0.539 nan 8.250 nan 0.000 0.490 84 K N 0.714 121.144 120.400 0.049 0.000 2.427 84 K HA 0.522 4.861 4.320 0.032 0.000 0.252 84 K C -0.712 175.915 176.600 0.044 0.000 0.931 84 K CA -0.428 55.886 56.287 0.046 0.000 0.793 84 K CB 2.558 35.080 32.500 0.037 0.000 1.211 84 K HN -0.148 nan 8.250 nan 0.000 0.426 85 I N 3.409 124.012 120.570 0.055 0.000 2.509 85 I HA 0.447 4.636 4.170 0.032 0.000 0.293 85 I C -0.674 175.482 176.117 0.066 0.000 1.020 85 I CA -0.850 60.484 61.300 0.057 0.000 1.088 85 I CB 1.774 39.814 38.000 0.067 0.000 1.267 85 I HN 0.428 nan 8.210 nan 0.000 0.430 86 I N 5.802 126.403 120.570 0.053 0.000 2.493 86 I HA 0.323 4.512 4.170 0.032 0.000 0.279 86 I C -0.088 176.065 176.117 0.060 0.000 1.045 86 I CA -0.525 60.804 61.300 0.048 0.000 1.106 86 I CB 1.418 39.421 38.000 0.005 0.000 1.216 86 I HN 0.564 nan 8.210 nan 0.000 0.459 87 R N 6.655 127.209 120.500 0.090 0.000 2.347 87 R HA 0.492 4.851 4.340 0.032 0.000 0.304 87 R C -1.022 175.336 176.300 0.096 0.000 1.072 87 R CA -0.292 55.887 56.100 0.131 0.000 0.980 87 R CB 0.968 31.345 30.300 0.129 0.000 0.986 87 R HN 0.453 nan 8.270 nan 0.000 0.448 88 V N 1.987 121.956 119.914 0.093 0.000 2.409 88 V HA 0.914 5.053 4.120 0.032 0.000 0.291 88 V C 0.214 176.393 176.094 0.141 0.000 1.020 88 V CA -0.239 62.105 62.300 0.072 0.000 0.848 88 V CB 1.098 32.916 31.823 -0.008 0.000 0.990 88 V HN 0.961 nan 8.190 nan 0.000 0.430 89 G N 2.663 111.548 108.800 0.142 0.000 2.619 89 G HA2 0.644 4.624 3.960 0.032 0.000 0.305 89 G HA3 0.644 4.624 3.960 0.032 0.000 0.305 89 G C -0.964 174.011 174.900 0.124 0.000 1.330 89 G CA -0.436 44.752 45.100 0.147 0.000 0.789 89 G HN 0.760 nan 8.290 nan 0.000 0.487 90 S N -1.723 114.034 115.700 0.096 0.000 2.730 90 S HA 0.769 5.258 4.470 0.032 0.000 0.284 90 S C -0.204 174.439 174.600 0.072 0.000 1.153 90 S CA 0.051 58.296 58.200 0.076 0.000 0.995 90 S CB 1.103 64.334 63.200 0.052 0.000 1.058 90 S HN 1.826 nan 8.310 nan 0.000 0.552 91 C N -0.841 118.491 119.300 0.054 0.000 3.247 91 C HA 0.805 5.285 4.460 0.032 0.000 0.375 91 C C 0.013 175.004 174.990 0.002 0.000 1.102 91 C CA -0.904 58.139 59.018 0.041 0.000 1.227 91 C CB 0.292 28.057 27.740 0.042 0.000 1.586 91 C HN 0.968 nan 8.230 nan 0.000 0.544 92 G N 1.376 110.162 108.800 -0.023 0.000 2.377 92 G HA2 0.780 4.759 3.960 0.032 0.000 0.299 92 G HA3 0.780 4.759 3.960 0.032 0.000 0.299 92 G C -0.113 174.701 174.900 -0.143 0.000 1.150 92 G CA 0.168 45.213 45.100 -0.092 0.000 0.847 92 G HN 1.879 nan 8.290 nan 0.000 0.501 93 A N 1.143 123.799 122.820 -0.273 0.000 2.320 93 A HA 0.692 5.031 4.320 0.032 0.000 0.334 93 A C 0.543 177.825 177.584 -0.503 0.000 1.147 93 A CA -0.524 51.286 52.037 -0.380 0.000 0.820 93 A CB 2.097 20.814 19.000 -0.472 0.000 1.218 93 A HN 1.342 nan 8.150 nan 0.000 0.482 94 V N 1.541 121.256 119.914 -0.331 0.000 3.484 94 V HA 0.251 4.390 4.120 0.032 0.000 0.252 94 V C -0.080 175.926 176.094 -0.148 0.000 1.282 94 V CA 0.311 62.477 62.300 -0.223 0.000 1.104 94 V CB -0.160 31.604 31.823 -0.098 0.000 0.868 94 V HN 0.682 nan 8.190 nan 0.000 0.457 95 L N 3.205 124.314 121.223 -0.191 0.000 2.410 95 L HA 0.301 4.660 4.340 0.032 0.000 0.273 95 L C -0.875 175.933 176.870 -0.103 0.000 1.144 95 L CA -0.932 53.781 54.840 -0.212 0.000 0.863 95 L CB 0.811 42.620 42.059 -0.416 0.000 1.140 95 L HN 0.131 nan 8.230 nan 0.000 0.463 96 P HA -0.222 nan 4.420 nan 0.000 0.216 96 P C 0.948 178.282 177.300 0.057 0.000 1.150 96 P CA 1.639 64.769 63.100 0.049 0.000 0.837 96 P CB -0.138 31.568 31.700 0.010 0.000 0.786 97 H N -1.455 117.656 119.070 0.069 0.000 2.556 97 H HA 0.239 4.814 4.556 0.033 0.000 0.268 97 H C 0.116 175.488 175.328 0.074 0.000 0.996 97 H CA -0.399 55.679 56.048 0.051 0.000 1.157 97 H CB -1.339 28.440 29.762 0.028 0.000 1.355 97 H HN -0.128 nan 8.280 nan 0.000 0.597 98 V N 2.621 122.565 119.914 0.050 0.000 2.383 98 V HA 0.226 4.365 4.120 0.032 0.000 0.275 98 V C -0.002 176.214 176.094 0.202 0.000 1.036 98 V CA -0.897 61.464 62.300 0.101 0.000 0.889 98 V CB 1.209 32.999 31.823 -0.056 0.000 0.985 98 V HN 0.283 nan 8.190 nan 0.000 0.459 99 K N 3.820 124.309 120.400 0.149 0.000 2.139 99 K HA 0.622 4.961 4.320 0.032 0.000 0.243 99 K C -0.540 176.133 176.600 0.121 0.000 0.983 99 K CA -0.974 55.396 56.287 0.138 0.000 0.890 99 K CB 1.807 34.357 32.500 0.083 0.000 1.090 99 K HN 0.292 nan 8.250 nan 0.000 0.445 100 L N 1.311 122.604 121.223 0.117 0.000 2.482 100 L HA 0.087 4.447 4.340 0.032 0.000 0.273 100 L C 1.655 178.563 176.870 0.063 0.000 1.228 100 L CA 0.795 55.688 54.840 0.087 0.000 0.827 100 L CB -0.200 41.904 42.059 0.075 0.000 1.099 100 L HN 0.785 nan 8.230 nan 0.000 0.494 101 R N -0.536 119.998 120.500 0.056 0.000 3.884 101 R HA -0.201 4.159 4.340 0.032 0.000 0.464 101 R C -0.157 176.175 176.300 0.052 0.000 0.963 101 R CA 1.109 57.241 56.100 0.053 0.000 1.408 101 R CB -1.108 29.221 30.300 0.049 0.000 2.054 101 R HN 0.781 nan 8.270 nan 0.000 0.522 102 D N 0.478 120.910 120.400 0.053 0.000 2.414 102 D HA 0.160 4.819 4.640 0.032 0.000 0.242 102 D C -0.287 176.040 176.300 0.045 0.000 1.129 102 D CA 0.385 54.415 54.000 0.050 0.000 0.885 102 D CB 1.151 41.985 40.800 0.057 0.000 1.198 102 D HN 0.048 nan 8.370 nan 0.000 0.437 103 V N 3.502 123.440 119.914 0.041 0.000 2.364 103 V HA 0.196 4.335 4.120 0.032 0.000 0.272 103 V C 0.312 176.428 176.094 0.037 0.000 1.036 103 V CA -0.605 61.716 62.300 0.035 0.000 0.880 103 V CB 1.510 33.347 31.823 0.024 0.000 0.991 103 V HN 0.207 nan 8.190 nan 0.000 0.460 104 V N 6.976 126.914 119.914 0.040 0.000 2.417 104 V HA 0.498 4.637 4.120 0.032 0.000 0.291 104 V C -0.074 176.048 176.094 0.047 0.000 1.024 104 V CA -0.437 61.890 62.300 0.045 0.000 0.861 104 V CB 1.884 33.734 31.823 0.046 0.000 0.985 104 V HN 0.662 nan 8.190 nan 0.000 0.436 105 I N 3.861 124.459 120.570 0.047 0.000 2.339 105 I HA 0.454 4.644 4.170 0.032 0.000 0.290 105 I C 0.924 177.085 176.117 0.074 0.000 0.994 105 I CA -0.324 61.007 61.300 0.051 0.000 1.191 105 I CB 1.672 39.688 38.000 0.028 0.000 1.343 105 I HN 0.723 nan 8.210 nan 0.000 0.458 106 G N 5.875 114.741 108.800 0.110 0.000 2.530 106 G HA2 0.242 4.222 3.960 0.032 0.000 0.313 106 G HA3 0.242 4.222 3.960 0.032 0.000 0.313 106 G C 0.634 175.632 174.900 0.163 0.000 0.971 106 G CA -0.447 44.745 45.100 0.153 0.000 1.237 106 G HN 0.786 nan 8.290 nan 0.000 0.446 107 M N 2.880 122.535 119.600 0.090 0.000 2.175 107 M HA 0.148 4.647 4.480 0.032 0.000 0.264 107 M C 1.078 177.377 176.300 -0.002 0.000 1.063 107 M CA 1.542 56.858 55.300 0.028 0.000 1.119 107 M CB 0.207 32.828 32.600 0.036 0.000 1.377 107 M HN 0.463 nan 8.290 nan 0.000 0.415 108 G N -0.566 108.288 108.800 0.089 0.000 2.680 108 G HA2 0.710 4.690 3.960 0.032 0.000 0.290 108 G HA3 0.710 4.690 3.960 0.032 0.000 0.290 108 G C -2.054 172.974 174.900 0.213 0.000 1.355 108 G CA -0.369 44.796 45.100 0.107 0.000 0.903 108 G HN 0.345 nan 8.290 nan 0.000 0.474 109 A N -0.303 122.636 122.820 0.199 0.000 2.446 109 A HA 0.596 4.936 4.320 0.032 0.000 0.282 109 A C -0.004 177.580 177.584 -0.001 0.000 1.102 109 A CA -0.541 51.554 52.037 0.097 0.000 0.737 109 A CB 0.242 19.255 19.000 0.022 0.000 1.212 109 A HN 0.982 nan 8.150 nan 0.000 0.434 110 C N 0.548 119.831 119.300 -0.028 0.000 2.560 110 C HA 0.933 5.412 4.460 0.032 0.000 0.334 110 C C 1.141 175.878 174.990 -0.421 0.000 1.404 110 C CA 0.086 59.042 59.018 -0.103 0.000 2.410 110 C CB 1.145 28.943 27.740 0.096 0.000 2.268 110 C HN 1.016 nan 8.230 nan 0.000 0.673 111 T N -1.449 112.767 114.554 -0.563 0.000 2.733 111 T HA 0.220 4.590 4.350 0.032 0.000 0.312 111 T C -0.597 173.796 174.700 -0.511 0.000 1.590 111 T CA -0.343 61.299 62.100 -0.764 0.000 1.005 111 T CB 1.337 69.981 68.868 -0.374 0.000 1.528 111 T HN 0.673 nan 8.240 nan 0.000 0.496 112 D N 0.656 120.828 120.400 -0.381 0.000 2.423 112 D HA 0.231 4.890 4.640 0.032 0.000 0.212 112 D C 0.957 177.214 176.300 -0.071 0.000 1.060 112 D CA 0.371 54.315 54.000 -0.093 0.000 0.872 112 D CB 0.500 41.310 40.800 0.018 0.000 1.012 112 D HN 0.412 nan 8.370 nan 0.000 0.503 113 S N 0.411 116.046 115.700 -0.108 0.000 2.573 113 S HA -0.013 4.476 4.470 0.032 0.000 0.277 113 S C 1.010 175.579 174.600 -0.052 0.000 1.346 113 S CA -0.005 58.153 58.200 -0.071 0.000 1.034 113 S CB 1.099 64.248 63.200 -0.086 0.000 0.879 113 S HN 0.020 nan 8.310 nan 0.000 0.528 114 K N 2.439 122.818 120.400 -0.037 0.000 2.358 114 K HA 0.098 4.437 4.320 0.032 0.000 0.197 114 K C 1.639 178.219 176.600 -0.034 0.000 1.025 114 K CA 0.674 56.945 56.287 -0.026 0.000 1.104 114 K CB -0.154 32.335 32.500 -0.018 0.000 0.855 114 K HN 0.639 nan 8.250 nan 0.000 0.531 115 V N -1.180 118.706 119.914 -0.047 0.000 2.380 115 V HA -0.295 3.844 4.120 0.032 0.000 0.251 115 V C 1.645 177.694 176.094 -0.075 0.000 1.063 115 V CA 2.153 64.417 62.300 -0.060 0.000 1.055 115 V CB -0.871 30.911 31.823 -0.067 0.000 0.657 115 V HN 0.377 nan 8.190 nan 0.000 0.455 116 N N 0.153 118.814 118.700 -0.065 0.000 2.106 116 N HA -0.112 4.647 4.740 0.032 0.000 0.188 116 N C 2.131 177.626 175.510 -0.024 0.000 1.029 116 N CA 1.356 54.357 53.050 -0.081 0.000 0.848 116 N CB -0.102 38.385 38.487 0.000 0.000 1.007 116 N HN 0.499 nan 8.380 nan 0.000 0.423 117 R N 0.599 121.107 120.500 0.014 0.000 2.120 117 R HA -0.069 4.290 4.340 0.032 0.000 0.234 117 R C 2.104 178.404 176.300 0.001 0.000 1.123 117 R CA 0.860 56.983 56.100 0.039 0.000 0.975 117 R CB -0.281 30.035 30.300 0.026 0.000 0.866 117 R HN 0.333 nan 8.270 nan 0.000 0.446 118 I N 0.389 120.943 120.570 -0.027 0.000 2.286 118 I HA -0.262 3.927 4.170 0.032 0.000 0.248 118 I C 2.421 178.507 176.117 -0.052 0.000 1.115 118 I CA 1.342 62.616 61.300 -0.043 0.000 1.392 118 I CB -0.148 37.824 38.000 -0.046 0.000 1.065 118 I HN 0.141 nan 8.210 nan 0.000 0.418 119 R N -0.303 120.160 120.500 -0.062 0.000 2.075 119 R HA -0.071 4.288 4.340 0.032 0.000 0.226 119 R C 1.244 177.567 176.300 0.039 0.000 1.114 119 R CA 1.062 57.114 56.100 -0.079 0.000 0.972 119 R CB -0.113 30.062 30.300 -0.209 0.000 0.869 119 R HN 0.147 nan 8.270 nan 0.000 0.437 120 F N 1.446 121.299 119.950 -0.162 0.000 2.798 120 F HA 0.187 4.733 4.527 0.032 0.000 0.291 120 F C 0.072 175.776 175.800 -0.161 0.000 1.174 120 F CA -0.473 57.468 58.000 -0.099 0.000 1.392 120 F CB -0.063 38.951 39.000 0.023 0.000 0.966 120 F HN -0.189 nan 8.300 nan 0.000 0.509 121 K N 1.004 121.294 120.400 -0.184 0.000 3.069 121 K HA -0.298 4.041 4.320 0.032 0.000 0.267 121 K C 0.426 176.766 176.600 -0.433 0.000 1.082 121 K CA 1.032 57.115 56.287 -0.340 0.000 0.782 121 K CB -1.597 30.612 32.500 -0.485 0.000 1.230 121 K HN 0.481 nan 8.250 nan 0.000 0.488 122 D N -1.983 118.304 120.400 -0.189 0.000 3.090 122 D HA -0.190 4.470 4.640 0.032 0.000 0.215 122 D C -0.302 176.016 176.300 0.031 0.000 1.140 122 D CA 1.377 55.327 54.000 -0.083 0.000 0.937 122 D CB -0.634 40.116 40.800 -0.084 0.000 1.108 122 D HN 0.608 nan 8.370 nan 0.000 0.420 123 H N 0.107 119.258 119.070 0.136 0.000 2.530 123 H HA 0.497 5.073 4.556 0.032 0.000 0.342 123 H C 0.015 175.527 175.328 0.307 0.000 1.312 123 H CA -0.307 55.859 56.048 0.196 0.000 1.376 123 H CB 0.284 30.150 29.762 0.174 0.000 1.692 123 H HN -0.034 nan 8.280 nan 0.000 0.622 124 D N 0.716 121.363 120.400 0.412 0.000 2.339 124 D HA 0.106 4.766 4.640 0.032 0.000 0.241 124 D C -0.568 175.856 176.300 0.206 0.000 1.183 124 D CA -0.031 54.115 54.000 0.242 0.000 0.859 124 D CB -0.109 40.761 40.800 0.116 0.000 1.067 124 D HN 0.181 nan 8.370 nan 0.000 0.484 125 F N 2.200 122.080 119.950 -0.117 0.000 2.404 125 F HA 0.506 5.052 4.527 0.032 0.000 0.354 125 F C -0.084 175.573 175.800 -0.239 0.000 1.122 125 F CA -1.341 56.388 58.000 -0.451 0.000 1.080 125 F CB 1.008 39.630 39.000 -0.630 0.000 1.131 125 F HN 0.337 nan 8.300 nan 0.000 0.471 126 A N 5.911 128.259 122.820 -0.787 0.000 2.544 126 A HA 0.557 4.896 4.320 0.032 0.000 0.301 126 A C 0.259 177.429 177.584 -0.690 0.000 1.368 126 A CA -0.076 51.638 52.037 -0.538 0.000 1.045 126 A CB -0.941 17.818 19.000 -0.402 0.000 1.129 126 A HN 1.099 nan 8.150 nan 0.000 0.540 127 A N 4.188 126.856 122.820 -0.252 0.000 2.541 127 A HA 0.466 4.805 4.320 0.032 0.000 0.293 127 A C 0.459 178.072 177.584 0.048 0.000 1.307 127 A CA -0.098 51.967 52.037 0.045 0.000 0.978 127 A CB -1.032 18.111 19.000 0.238 0.000 1.111 127 A HN 1.098 nan 8.150 nan 0.000 0.535 128 I N -0.777 119.681 120.570 -0.188 0.000 2.863 128 I HA 0.890 5.079 4.170 0.032 0.000 0.311 128 I C 0.304 175.934 176.117 -0.812 0.000 1.026 128 I CA -1.151 59.937 61.300 -0.354 0.000 1.077 128 I CB 2.062 39.901 38.000 -0.269 0.000 1.262 128 I HN 0.422 nan 8.210 nan 0.000 0.461 129 A N 1.928 124.242 122.820 -0.843 0.000 2.256 129 A HA 0.397 4.737 4.320 0.032 0.000 0.318 129 A C -0.803 176.592 177.584 -0.315 0.000 1.103 129 A CA -0.455 51.077 52.037 -0.841 0.000 0.860 129 A CB 0.736 19.391 19.000 -0.574 0.000 1.182 129 A HN 0.869 nan 8.150 nan 0.000 0.501 130 D N -0.255 120.035 120.400 -0.183 0.000 2.383 130 D HA 0.197 4.856 4.640 0.032 0.000 0.252 130 D C 0.745 177.043 176.300 -0.003 0.000 1.166 130 D CA -0.140 53.829 54.000 -0.052 0.000 0.879 130 D CB 0.147 40.935 40.800 -0.021 0.000 1.164 130 D HN 0.362 nan 8.370 nan 0.000 0.462 131 F N 3.778 123.681 119.950 -0.078 0.000 2.025 131 F HA -0.244 4.302 4.527 0.032 0.000 0.297 131 F C 1.736 177.515 175.800 -0.036 0.000 1.132 131 F CA 1.782 59.748 58.000 -0.057 0.000 1.191 131 F CB -0.239 38.732 39.000 -0.047 0.000 0.963 131 F HN 0.460 nan 8.300 nan 0.000 0.481 132 D N 0.229 120.544 120.400 -0.141 0.000 2.133 132 D HA -0.257 4.402 4.640 0.032 0.000 0.195 132 D C 2.377 178.543 176.300 -0.224 0.000 0.997 132 D CA 2.020 55.880 54.000 -0.234 0.000 0.840 132 D CB -0.453 40.329 40.800 -0.030 0.000 0.947 132 D HN 0.391 nan 8.370 nan 0.000 0.452 133 M N -0.035 119.487 119.600 -0.131 0.000 2.279 133 M HA -0.123 4.377 4.480 0.032 0.000 0.264 133 M C 2.226 178.449 176.300 -0.128 0.000 1.062 133 M CA 0.621 55.863 55.300 -0.098 0.000 1.099 133 M CB 0.153 32.725 32.600 -0.046 0.000 1.394 133 M HN -0.098 nan 8.290 nan 0.000 0.426 134 V N -0.298 119.505 119.914 -0.185 0.000 2.346 134 V HA -0.209 3.930 4.120 0.032 0.000 0.244 134 V C 2.321 178.274 176.094 -0.235 0.000 1.037 134 V CA 1.637 63.833 62.300 -0.173 0.000 1.029 134 V CB -0.668 31.067 31.823 -0.147 0.000 0.663 134 V HN 0.435 nan 8.190 nan 0.000 0.454 135 R N 0.360 120.598 120.500 -0.437 0.000 2.083 135 R HA -0.197 4.162 4.340 0.032 0.000 0.237 135 R C 2.228 178.400 176.300 -0.214 0.000 1.137 135 R CA 2.015 57.872 56.100 -0.405 0.000 0.951 135 R CB -0.259 29.643 30.300 -0.664 0.000 0.851 135 R HN 0.517 nan 8.270 nan 0.000 0.434 136 N N 0.335 118.922 118.700 -0.187 0.000 2.166 136 N HA -0.132 4.627 4.740 0.032 0.000 0.186 136 N C 1.523 176.985 175.510 -0.081 0.000 1.019 136 N CA 1.452 54.438 53.050 -0.107 0.000 0.856 136 N CB -0.351 38.085 38.487 -0.086 0.000 0.993 136 N HN 0.295 nan 8.380 nan 0.000 0.426 137 A N 0.520 123.288 122.820 -0.086 0.000 1.969 137 A HA -0.045 4.294 4.320 0.032 0.000 0.218 137 A C 2.449 180.002 177.584 -0.051 0.000 1.169 137 A CA 1.079 53.079 52.037 -0.061 0.000 0.635 137 A CB -0.560 18.408 19.000 -0.052 0.000 0.810 137 A HN 0.107 nan 8.150 nan 0.000 0.445 138 V N 0.338 120.214 119.914 -0.062 0.000 2.379 138 V HA -0.191 3.949 4.120 0.032 0.000 0.245 138 V C 2.147 178.220 176.094 -0.035 0.000 1.044 138 V CA 2.158 64.432 62.300 -0.044 0.000 1.036 138 V CB -0.732 31.061 31.823 -0.050 0.000 0.664 138 V HN 0.457 nan 8.190 nan 0.000 0.453 139 D N 0.672 121.045 120.400 -0.045 0.000 2.084 139 D HA -0.117 4.543 4.640 0.032 0.000 0.194 139 D C 2.265 178.553 176.300 -0.019 0.000 0.990 139 D CA 1.721 55.703 54.000 -0.030 0.000 0.826 139 D CB -0.456 40.322 40.800 -0.036 0.000 0.971 139 D HN 0.389 nan 8.370 nan 0.000 0.453 140 A N 1.023 123.829 122.820 -0.023 0.000 1.917 140 A HA -0.140 4.199 4.320 0.032 0.000 0.219 140 A C 2.305 179.883 177.584 -0.010 0.000 1.182 140 A CA 2.577 54.606 52.037 -0.014 0.000 0.633 140 A CB -0.825 18.161 19.000 -0.023 0.000 0.819 140 A HN 0.251 nan 8.150 nan 0.000 0.448 141 A N -0.726 122.084 122.820 -0.016 0.000 1.902 141 A HA -0.150 4.189 4.320 0.032 0.000 0.217 141 A C 2.180 179.764 177.584 -0.001 0.000 1.181 141 A CA 1.945 53.977 52.037 -0.009 0.000 0.623 141 A CB -0.410 18.584 19.000 -0.010 0.000 0.818 141 A HN 0.343 nan 8.150 nan 0.000 0.443 142 K N 0.044 120.442 120.400 -0.003 0.000 2.009 142 K HA -0.111 4.228 4.320 0.032 0.000 0.210 142 K C 2.242 178.846 176.600 0.006 0.000 1.049 142 K CA 1.604 57.892 56.287 0.002 0.000 0.929 142 K CB -0.743 31.757 32.500 -0.001 0.000 0.714 142 K HN 0.378 nan 8.250 nan 0.000 0.440 143 A N 1.254 124.077 122.820 0.005 0.000 1.940 143 A HA -0.132 4.207 4.320 0.032 0.000 0.219 143 A C 2.239 179.832 177.584 0.015 0.000 1.176 143 A CA 1.372 53.415 52.037 0.010 0.000 0.631 143 A CB -0.578 18.429 19.000 0.012 0.000 0.814 143 A HN 0.336 nan 8.150 nan 0.000 0.446 144 L N -1.223 120.009 121.223 0.015 0.000 2.622 144 L HA 0.099 4.459 4.340 0.032 0.000 0.233 144 L C 1.641 178.523 176.870 0.020 0.000 1.156 144 L CA 0.550 55.403 54.840 0.021 0.000 0.866 144 L CB -0.503 41.568 42.059 0.019 0.000 0.980 144 L HN 0.635 nan 8.230 nan 0.000 0.448 145 G N 0.929 109.738 108.800 0.016 0.000 2.137 145 G HA2 -0.261 3.719 3.960 0.032 0.000 0.237 145 G HA3 -0.261 3.719 3.960 0.032 0.000 0.237 145 G C 0.038 174.948 174.900 0.016 0.000 1.002 145 G CA -0.168 44.941 45.100 0.016 0.000 0.702 145 G HN 0.309 nan 8.290 nan 0.000 0.515 146 I N 0.598 121.177 120.570 0.014 0.000 2.441 146 I HA 0.350 4.539 4.170 0.032 0.000 0.295 146 I C -0.793 175.332 176.117 0.013 0.000 0.994 146 I CA -0.894 60.415 61.300 0.015 0.000 1.144 146 I CB 1.696 39.705 38.000 0.014 0.000 1.314 146 I HN -0.101 nan 8.210 nan 0.000 0.445 147 D N 6.333 126.743 120.400 0.016 0.000 2.467 147 D HA 0.382 5.041 4.640 0.032 0.000 0.220 147 D C -0.050 176.262 176.300 0.021 0.000 1.103 147 D CA -0.067 53.943 54.000 0.016 0.000 0.886 147 D CB 1.759 42.569 40.800 0.016 0.000 1.025 147 D HN 0.559 nan 8.370 nan 0.000 0.514 148 A N 3.365 126.195 122.820 0.017 0.000 2.351 148 A HA 0.401 4.740 4.320 0.032 0.000 0.257 148 A C 0.394 177.995 177.584 0.029 0.000 1.087 148 A CA -0.536 51.513 52.037 0.021 0.000 0.798 148 A CB 0.628 19.635 19.000 0.012 0.000 1.033 148 A HN 0.431 nan 8.150 nan 0.000 0.488 149 R N 1.458 121.982 120.500 0.039 0.000 2.265 149 R HA 0.462 4.821 4.340 0.032 0.000 0.328 149 R C -1.396 174.935 176.300 0.051 0.000 0.969 149 R CA -0.565 55.566 56.100 0.051 0.000 0.832 149 R CB 1.184 31.527 30.300 0.071 0.000 1.139 149 R HN 0.377 nan 8.270 nan 0.000 0.457 150 V N 2.722 122.665 119.914 0.048 0.000 2.407 150 V HA 0.715 4.855 4.120 0.032 0.000 0.278 150 V C 0.728 176.858 176.094 0.060 0.000 1.037 150 V CA -0.183 62.147 62.300 0.049 0.000 0.900 150 V CB 1.118 32.965 31.823 0.039 0.000 0.983 150 V HN 1.074 nan 8.190 nan 0.000 0.459 151 G N 4.082 112.923 108.800 0.067 0.000 2.474 151 G HA2 0.204 4.183 3.960 0.032 0.000 0.234 151 G HA3 0.204 4.183 3.960 0.032 0.000 0.234 151 G C -1.354 173.595 174.900 0.082 0.000 1.204 151 G CA -0.649 44.495 45.100 0.073 0.000 0.939 151 G HN 0.445 nan 8.290 nan 0.000 0.491 152 N N 0.419 119.173 118.700 0.089 0.000 2.479 152 N HA 0.662 5.421 4.740 0.032 0.000 0.285 152 N C -0.420 175.159 175.510 0.115 0.000 1.075 152 N CA -0.184 52.927 53.050 0.103 0.000 0.967 152 N CB 1.394 39.944 38.487 0.106 0.000 1.137 152 N HN 0.384 nan 8.380 nan 0.000 0.472 153 L N 1.175 122.472 121.223 0.122 0.000 2.332 153 L HA 0.561 4.921 4.340 0.032 0.000 0.269 153 L C -0.674 176.294 176.870 0.163 0.000 1.016 153 L CA -0.983 53.930 54.840 0.123 0.000 0.809 153 L CB 1.345 43.453 42.059 0.082 0.000 1.280 153 L HN 0.395 nan 8.230 nan 0.000 0.447 154 F N 0.390 120.348 119.950 0.014 0.000 2.496 154 F HA 0.378 4.924 4.527 0.031 0.000 0.341 154 F C -0.371 175.425 175.800 -0.007 0.000 1.134 154 F CA -0.447 57.556 58.000 0.005 0.000 0.968 154 F CB 1.477 40.483 39.000 0.009 0.000 1.205 154 F HN 0.245 nan 8.300 nan 0.000 0.436 155 S N 5.577 121.057 115.700 -0.366 0.000 2.399 155 S HA 0.674 5.163 4.470 0.032 0.000 0.301 155 S C 0.094 174.491 174.600 -0.339 0.000 1.093 155 S CA -0.529 57.525 58.200 -0.244 0.000 1.077 155 S CB 0.615 63.673 63.200 -0.236 0.000 0.980 155 S HN 0.782 nan 8.310 nan 0.000 0.494 156 A N 2.368 125.173 122.820 -0.024 0.000 2.310 156 A HA 0.448 4.788 4.320 0.032 0.000 0.299 156 A C 0.677 178.291 177.584 0.051 0.000 1.147 156 A CA -0.618 51.474 52.037 0.091 0.000 0.818 156 A CB 0.364 19.553 19.000 0.315 0.000 1.096 156 A HN 0.630 nan 8.150 nan 0.000 0.495 157 D N 0.200 120.622 120.400 0.038 0.000 2.234 157 D HA 0.061 4.720 4.640 0.032 0.000 0.205 157 D C -0.279 176.074 176.300 0.089 0.000 0.962 157 D CA 1.223 55.246 54.000 0.039 0.000 0.855 157 D CB 0.080 40.891 40.800 0.018 0.000 0.951 157 D HN 0.285 nan 8.370 nan 0.000 0.500 158 L N 0.530 121.820 121.223 0.112 0.000 2.316 158 L HA 0.223 4.583 4.340 0.032 0.000 0.280 158 L C 0.381 177.344 176.870 0.155 0.000 1.006 158 L CA -0.516 54.411 54.840 0.145 0.000 0.836 158 L CB 1.444 43.576 42.059 0.122 0.000 1.221 158 L HN -0.161 nan 8.230 nan 0.000 0.418 159 F N 3.714 123.666 119.950 0.004 0.000 2.234 159 F HA -0.062 4.492 4.527 0.044 0.000 0.299 159 F C 0.367 175.983 175.800 -0.306 0.000 1.087 159 F CA 1.174 59.077 58.000 -0.162 0.000 1.340 159 F CB 0.186 39.024 39.000 -0.269 0.000 1.031 159 F HN 0.425 nan 8.300 nan 0.000 0.500 160 Y N 0.413 120.865 120.300 0.253 0.000 2.806 160 Y HA 0.281 4.847 4.550 0.026 0.000 0.364 160 Y C 0.504 176.469 175.900 0.107 0.000 1.101 160 Y CA -0.800 57.398 58.100 0.162 0.000 1.256 160 Y CB 0.018 38.585 38.460 0.179 0.000 1.363 160 Y HN -0.228 nan 8.280 nan 0.000 0.592 161 S N 3.053 118.844 115.700 0.152 0.000 2.549 161 S HA 0.084 4.573 4.470 0.032 0.000 0.283 161 S C -0.731 173.926 174.600 0.096 0.000 1.320 161 S CA -1.045 57.209 58.200 0.090 0.000 1.058 161 S CB 0.658 63.846 63.200 -0.019 0.000 0.882 161 S HN 0.484 nan 8.310 nan 0.000 0.498 162 P HA 0.062 nan 4.420 nan 0.000 0.233 162 P C -0.433 176.890 177.300 0.039 0.000 1.167 162 P CA 0.553 63.688 63.100 0.060 0.000 0.770 162 P CB -0.099 31.629 31.700 0.046 0.000 0.837 163 D N -0.372 120.029 120.400 0.002 0.000 2.454 163 D HA 0.190 4.849 4.640 0.032 0.000 0.247 163 D C 0.877 177.141 176.300 -0.059 0.000 1.129 163 D CA -0.832 53.155 54.000 -0.021 0.000 0.877 163 D CB 0.927 41.703 40.800 -0.039 0.000 1.082 163 D HN -0.097 nan 8.370 nan 0.000 0.537 164 G N 1.484 110.320 108.800 0.059 0.000 2.776 164 G HA2 -0.223 3.756 3.960 0.032 0.000 0.209 164 G HA3 -0.223 3.756 3.960 0.032 0.000 0.209 164 G C 0.993 175.970 174.900 0.128 0.000 1.145 164 G CA -0.007 45.219 45.100 0.210 0.000 0.791 164 G HN 0.542 nan 8.290 nan 0.000 0.530 165 E N 0.078 120.283 120.200 0.008 0.000 2.152 165 E HA -0.104 4.265 4.350 0.032 0.000 0.192 165 E C 2.211 178.772 176.600 -0.065 0.000 0.983 165 E CA 0.639 57.037 56.400 -0.003 0.000 0.818 165 E CB -0.052 29.644 29.700 -0.007 0.000 0.758 165 E HN 0.368 nan 8.360 nan 0.000 0.467 166 M N 0.003 119.482 119.600 -0.200 0.000 2.267 166 M HA -0.113 4.386 4.480 0.032 0.000 0.263 166 M C 1.362 177.448 176.300 -0.357 0.000 1.063 166 M CA 1.144 56.256 55.300 -0.313 0.000 1.090 166 M CB -0.468 31.855 32.600 -0.461 0.000 1.392 166 M HN 0.032 nan 8.290 nan 0.000 0.422 167 F N 0.216 120.078 119.950 -0.147 0.000 2.293 167 F HA -0.117 4.428 4.527 0.030 0.000 0.300 167 F C 1.758 177.490 175.800 -0.112 0.000 1.086 167 F CA 1.292 59.196 58.000 -0.160 0.000 1.375 167 F CB -1.020 37.904 39.000 -0.126 0.000 1.045 167 F HN 0.229 nan 8.300 nan 0.000 0.516 168 D N -0.436 120.012 120.400 0.080 0.000 2.149 168 D HA -0.099 4.560 4.640 0.032 0.000 0.201 168 D C 2.437 178.747 176.300 0.017 0.000 0.972 168 D CA 0.855 54.877 54.000 0.037 0.000 0.835 168 D CB -0.402 40.415 40.800 0.028 0.000 0.966 168 D HN 0.046 nan 8.370 nan 0.000 0.476 169 V N 0.537 120.464 119.914 0.021 0.000 2.358 169 V HA -0.221 3.918 4.120 0.032 0.000 0.246 169 V C 2.332 178.513 176.094 0.145 0.000 1.047 169 V CA 1.287 63.648 62.300 0.103 0.000 1.035 169 V CB -0.391 31.482 31.823 0.083 0.000 0.658 169 V HN 0.233 nan 8.190 nan 0.000 0.452 170 M N -0.453 119.154 119.600 0.013 0.000 2.080 170 M HA -0.242 4.258 4.480 0.032 0.000 0.260 170 M C 2.308 178.633 176.300 0.041 0.000 1.068 170 M CA 2.126 57.425 55.300 -0.001 0.000 1.109 170 M CB -0.440 32.081 32.600 -0.131 0.000 1.342 170 M HN 0.406 nan 8.290 nan 0.000 0.405 171 E N 0.315 120.519 120.200 0.008 0.000 2.051 171 E HA -0.216 4.153 4.350 0.032 0.000 0.192 171 E C 1.927 178.492 176.600 -0.057 0.000 0.991 171 E CA 1.067 57.453 56.400 -0.024 0.000 0.799 171 E CB 0.163 29.846 29.700 -0.029 0.000 0.748 171 E HN 0.220 nan 8.360 nan 0.000 0.449 172 K N -0.026 120.310 120.400 -0.106 0.000 2.113 172 K HA -0.185 4.154 4.320 0.032 0.000 0.208 172 K C 1.312 177.604 176.600 -0.514 0.000 1.047 172 K CA 1.307 57.404 56.287 -0.317 0.000 0.928 172 K CB -0.313 31.934 32.500 -0.422 0.000 0.716 172 K HN 0.360 nan 8.250 nan 0.000 0.446 173 Y N 0.026 120.331 120.300 0.008 0.000 2.625 173 Y HA 0.245 4.814 4.550 0.032 0.000 0.285 173 Y C 1.051 176.968 175.900 0.028 0.000 1.168 173 Y CA -0.053 58.059 58.100 0.020 0.000 1.250 173 Y CB 0.179 38.653 38.460 0.024 0.000 1.130 173 Y HN 0.180 nan 8.280 nan 0.000 0.526 174 G N 1.855 110.694 108.800 0.064 0.000 2.356 174 G HA2 -0.342 3.637 3.960 0.032 0.000 0.296 174 G HA3 -0.342 3.637 3.960 0.032 0.000 0.296 174 G C 0.179 175.126 174.900 0.079 0.000 1.022 174 G CA 0.488 45.627 45.100 0.065 0.000 0.961 174 G HN 0.572 nan 8.290 nan 0.000 0.510 175 I N -2.879 117.739 120.570 0.080 0.000 2.529 175 I HA 0.516 4.705 4.170 0.032 0.000 0.284 175 I C 1.356 177.498 176.117 0.041 0.000 1.082 175 I CA -0.871 60.481 61.300 0.086 0.000 1.406 175 I CB 0.769 38.840 38.000 0.118 0.000 1.405 175 I HN -0.107 nan 8.210 nan 0.000 0.548 176 L N 5.169 126.423 121.223 0.052 0.000 2.156 176 L HA 0.395 4.755 4.340 0.032 0.000 0.208 176 L C 1.143 178.012 176.870 -0.001 0.000 1.095 176 L CA 0.987 55.842 54.840 0.024 0.000 0.770 176 L CB -1.229 40.862 42.059 0.052 0.000 0.914 176 L HN 1.022 nan 8.230 nan 0.000 0.439 177 G N -2.226 106.593 108.800 0.032 0.000 2.579 177 G HA2 0.442 4.422 3.960 0.032 0.000 0.292 177 G HA3 0.442 4.422 3.960 0.032 0.000 0.292 177 G C -2.043 172.908 174.900 0.085 0.000 1.484 177 G CA -0.230 44.883 45.100 0.022 0.000 0.813 177 G HN -0.222 nan 8.290 nan 0.000 0.515 178 V N 0.964 120.926 119.914 0.080 0.000 2.350 178 V HA 0.778 4.917 4.120 0.032 0.000 0.285 178 V C -0.099 176.070 176.094 0.125 0.000 1.014 178 V CA -0.249 62.149 62.300 0.164 0.000 0.831 178 V CB 0.716 32.651 31.823 0.186 0.000 1.000 178 V HN 1.077 nan 8.190 nan 0.000 0.433 179 E N 6.052 126.330 120.200 0.129 0.000 2.604 179 E HA 0.613 4.982 4.350 0.032 0.000 0.201 179 E C -0.155 176.505 176.600 0.100 0.000 0.728 179 E CA -0.724 55.738 56.400 0.104 0.000 1.030 179 E CB 1.145 30.889 29.700 0.072 0.000 1.759 179 E HN 0.443 nan 8.360 nan 0.000 0.377 180 M N 0.169 119.810 119.600 0.069 0.000 2.414 180 M HA 0.249 4.748 4.480 0.032 0.000 0.393 180 M C -0.157 176.120 176.300 -0.038 0.000 1.055 180 M CA -0.016 55.309 55.300 0.041 0.000 0.937 180 M CB 0.928 33.591 32.600 0.104 0.000 1.631 180 M HN 0.621 nan 8.290 nan 0.000 0.567 181 E N -0.982 119.160 120.200 -0.096 0.000 2.655 181 E HA 0.276 4.645 4.350 0.032 0.000 0.212 181 E C 1.239 177.677 176.600 -0.270 0.000 0.927 181 E CA 0.649 56.939 56.400 -0.184 0.000 1.406 181 E CB -0.206 29.338 29.700 -0.260 0.000 1.385 181 E HN 0.185 nan 8.360 nan 0.000 0.748 182 A N 2.367 125.007 122.820 -0.300 0.000 1.903 182 A HA -0.105 4.234 4.320 0.032 0.000 0.219 182 A C 2.508 179.681 177.584 -0.685 0.000 1.191 182 A CA 2.970 54.669 52.037 -0.564 0.000 0.638 182 A CB -0.898 17.814 19.000 -0.480 0.000 0.823 182 A HN 0.367 nan 8.150 nan 0.000 0.451 183 A N -0.872 121.729 122.820 -0.365 0.000 1.933 183 A HA 0.110 4.449 4.320 0.032 0.000 0.218 183 A C 2.386 179.898 177.584 -0.120 0.000 1.175 183 A CA 2.010 53.934 52.037 -0.188 0.000 0.628 183 A CB -1.288 17.624 19.000 -0.146 0.000 0.814 183 A HN 0.797 nan 8.150 nan 0.000 0.444 184 G N -0.200 108.505 108.800 -0.159 0.000 2.403 184 G HA2 -0.101 3.879 3.960 0.032 0.000 0.216 184 G HA3 -0.101 3.879 3.960 0.032 0.000 0.216 184 G C 1.517 176.370 174.900 -0.078 0.000 1.154 184 G CA 0.973 46.009 45.100 -0.108 0.000 0.784 184 G HN 0.471 nan 8.290 nan 0.000 0.538 185 I N -0.261 120.225 120.570 -0.140 0.000 2.202 185 I HA -0.158 4.031 4.170 0.032 0.000 0.242 185 I C 2.415 178.602 176.117 0.116 0.000 1.091 185 I CA 0.881 62.145 61.300 -0.060 0.000 1.368 185 I CB -0.299 37.616 38.000 -0.143 0.000 1.058 185 I HN 0.079 nan 8.210 nan 0.000 0.410 186 Y N 1.195 121.507 120.300 0.021 0.000 2.207 186 Y HA -0.138 4.433 4.550 0.035 0.000 0.287 186 Y C 2.619 178.575 175.900 0.093 0.000 1.156 186 Y CA 0.831 58.966 58.100 0.059 0.000 1.182 186 Y CB -1.713 36.782 38.460 0.058 0.000 0.979 186 Y HN 0.135 nan 8.280 nan 0.000 0.521 187 G N -0.502 108.418 108.800 0.199 0.000 2.404 187 G HA2 -0.175 3.804 3.960 0.032 0.000 0.215 187 G HA3 -0.175 3.804 3.960 0.032 0.000 0.215 187 G C 1.918 176.794 174.900 -0.040 0.000 1.174 187 G CA 1.260 46.372 45.100 0.019 0.000 0.780 187 G HN 0.285 nan 8.290 nan 0.000 0.537 188 V N 1.686 121.620 119.914 0.033 0.000 2.343 188 V HA -0.144 3.995 4.120 0.032 0.000 0.247 188 V C 3.348 179.541 176.094 0.166 0.000 1.051 188 V CA 2.000 64.367 62.300 0.111 0.000 1.036 188 V CB -0.906 31.030 31.823 0.188 0.000 0.654 188 V HN 0.484 nan 8.190 nan 0.000 0.451 189 A N 0.164 123.082 122.820 0.163 0.000 1.873 189 A HA -0.228 4.112 4.320 0.032 0.000 0.218 189 A C 2.437 180.089 177.584 0.113 0.000 1.193 189 A CA 2.561 54.695 52.037 0.163 0.000 0.629 189 A CB -0.945 18.155 19.000 0.168 0.000 0.826 189 A HN 0.599 nan 8.150 nan 0.000 0.447 190 A N -0.701 122.171 122.820 0.087 0.000 1.898 190 A HA -0.169 4.170 4.320 0.032 0.000 0.216 190 A C 2.035 179.575 177.584 -0.073 0.000 1.181 190 A CA 1.793 53.865 52.037 0.059 0.000 0.620 190 A CB -0.567 18.546 19.000 0.188 0.000 0.819 190 A HN 0.689 nan 8.150 nan 0.000 0.442 191 E N -1.660 118.401 120.200 -0.232 0.000 2.204 191 E HA -0.159 4.210 4.350 0.032 0.000 0.195 191 E C 0.622 176.807 176.600 -0.691 0.000 0.990 191 E CA 1.136 57.218 56.400 -0.530 0.000 0.821 191 E CB -0.085 29.138 29.700 -0.795 0.000 0.750 191 E HN 0.640 nan 8.360 nan 0.000 0.477 192 F N -1.210 118.744 119.950 0.007 0.000 2.706 192 F HA 0.364 4.910 4.527 0.031 0.000 0.313 192 F C 1.157 176.969 175.800 0.021 0.000 1.096 192 F CA 0.301 58.308 58.000 0.011 0.000 1.219 192 F CB 1.351 40.356 39.000 0.008 0.000 1.051 192 F HN 0.067 nan 8.300 nan 0.000 0.568 193 G N 1.178 110.055 108.800 0.129 0.000 2.198 193 G HA2 -0.024 3.955 3.960 0.032 0.000 0.257 193 G HA3 -0.024 3.955 3.960 0.032 0.000 0.257 193 G C 0.144 175.107 174.900 0.106 0.000 1.042 193 G CA 0.054 45.215 45.100 0.101 0.000 0.791 193 G HN 0.672 nan 8.290 nan 0.000 0.502 194 A N -0.701 122.194 122.820 0.125 0.000 2.288 194 A HA 0.877 5.216 4.320 0.032 0.000 0.328 194 A C 0.307 177.943 177.584 0.087 0.000 1.123 194 A CA -0.541 51.558 52.037 0.105 0.000 0.861 194 A CB 1.015 20.086 19.000 0.118 0.000 1.272 194 A HN 0.375 nan 8.150 nan 0.000 0.490 195 K N 0.024 120.466 120.400 0.071 0.000 2.138 195 K HA 0.671 5.010 4.320 0.032 0.000 0.263 195 K C -0.417 176.225 176.600 0.070 0.000 0.965 195 K CA -0.181 56.139 56.287 0.054 0.000 0.868 195 K CB 1.986 34.510 32.500 0.039 0.000 1.083 195 K HN 0.825 nan 8.250 nan 0.000 0.443 196 A N 2.209 125.072 122.820 0.071 0.000 2.569 196 A HA 0.867 5.206 4.320 0.032 0.000 0.290 196 A C -1.888 175.782 177.584 0.143 0.000 1.136 196 A CA -0.683 51.439 52.037 0.141 0.000 0.710 196 A CB 1.511 20.667 19.000 0.260 0.000 1.303 196 A HN 0.558 nan 8.150 nan 0.000 0.413 197 L N -0.171 121.200 121.223 0.246 0.000 2.672 197 L HA 0.754 5.113 4.340 0.032 0.000 0.256 197 L C -0.754 176.261 176.870 0.241 0.000 0.946 197 L CA 0.460 55.449 54.840 0.248 0.000 0.889 197 L CB 2.205 44.315 42.059 0.085 0.000 1.441 197 L HN 1.258 nan 8.230 nan 0.000 0.418 198 T N 2.049 116.749 114.554 0.244 0.000 2.881 198 T HA 0.818 5.187 4.350 0.032 0.000 0.290 198 T C -0.843 173.915 174.700 0.097 0.000 1.000 198 T CA -0.608 61.566 62.100 0.123 0.000 0.978 198 T CB 1.372 70.261 68.868 0.035 0.000 0.997 198 T HN 0.507 nan 8.240 nan 0.000 0.443 199 I N 2.176 122.783 120.570 0.062 0.000 2.465 199 I HA 0.547 4.736 4.170 0.032 0.000 0.291 199 I C -0.266 175.880 176.117 0.049 0.000 1.014 199 I CA -0.798 60.528 61.300 0.043 0.000 1.093 199 I CB 1.348 39.353 38.000 0.008 0.000 1.267 199 I HN 0.841 nan 8.210 nan 0.000 0.431 200 C N 3.366 122.696 119.300 0.051 0.000 2.802 200 C HA 0.743 5.223 4.460 0.032 0.000 0.307 200 C C 0.401 175.424 174.990 0.056 0.000 1.222 200 C CA -0.513 58.542 59.018 0.061 0.000 1.580 200 C CB 2.151 29.927 27.740 0.060 0.000 2.119 200 C HN 0.881 nan 8.230 nan 0.000 0.479 201 T N -0.886 113.708 114.554 0.068 0.000 2.855 201 T HA 0.573 4.942 4.350 0.032 0.000 0.281 201 T C -0.537 174.195 174.700 0.052 0.000 1.007 201 T CA -0.518 61.620 62.100 0.063 0.000 1.009 201 T CB 1.074 69.992 68.868 0.084 0.000 0.983 201 T HN 0.416 nan 8.240 nan 0.000 0.455 202 V N 4.042 123.981 119.914 0.040 0.000 2.377 202 V HA 0.068 4.207 4.120 0.032 0.000 0.254 202 V C 1.360 177.474 176.094 0.033 0.000 1.060 202 V CA 0.083 62.397 62.300 0.023 0.000 1.068 202 V CB -0.511 31.320 31.823 0.014 0.000 1.113 202 V HN 1.125 nan 8.190 nan 0.000 0.484 203 S N 2.723 118.441 115.700 0.030 0.000 2.428 203 S HA -0.020 4.469 4.470 0.032 0.000 0.230 203 S C 0.656 175.276 174.600 0.033 0.000 1.014 203 S CA 0.853 59.072 58.200 0.032 0.000 0.957 203 S CB -0.150 63.068 63.200 0.029 0.000 0.784 203 S HN 1.019 nan 8.310 nan 0.000 0.499 204 D N -1.181 119.234 120.400 0.024 0.000 2.692 204 D HA 0.115 4.775 4.640 0.032 0.000 0.290 204 D C -1.544 174.771 176.300 0.024 0.000 1.281 204 D CA -0.554 53.471 54.000 0.042 0.000 0.804 204 D CB 0.756 41.579 40.800 0.037 0.000 1.331 204 D HN 0.014 nan 8.370 nan 0.000 0.432 205 H N 0.507 119.555 119.070 -0.035 0.000 2.495 205 H HA 0.283 4.858 4.556 0.032 0.000 0.348 205 H C 0.799 176.066 175.328 -0.102 0.000 1.113 205 H CA -0.603 55.400 56.048 -0.075 0.000 1.195 205 H CB 1.788 31.503 29.762 -0.078 0.000 1.521 205 H HN 0.279 nan 8.280 nan 0.000 0.509 206 I N 2.780 123.276 120.570 -0.122 0.000 2.162 206 I HA -0.183 4.006 4.170 0.032 0.000 0.238 206 I C 2.381 178.335 176.117 -0.273 0.000 1.076 206 I CA 0.878 62.054 61.300 -0.208 0.000 1.353 206 I CB -0.576 37.148 38.000 -0.461 0.000 1.063 206 I HN 0.492 nan 8.210 nan 0.000 0.408 207 R N 1.343 121.745 120.500 -0.163 0.000 2.113 207 R HA -0.129 4.230 4.340 0.032 0.000 0.231 207 R C 0.907 176.983 176.300 -0.375 0.000 1.129 207 R CA 1.604 57.571 56.100 -0.221 0.000 0.915 207 R CB -1.320 28.945 30.300 -0.058 0.000 0.837 207 R HN 0.507 nan 8.270 nan 0.000 0.430 208 T N 0.067 114.493 114.554 -0.213 0.000 2.863 208 T HA 0.112 4.481 4.350 0.032 0.000 0.299 208 T C -0.370 174.252 174.700 -0.131 0.000 0.973 208 T CA -0.507 61.456 62.100 -0.227 0.000 0.994 208 T CB 0.068 68.780 68.868 -0.259 0.000 0.961 208 T HN 0.158 nan 8.240 nan 0.000 0.552 209 H N 3.188 122.241 119.070 -0.028 0.000 3.847 209 H HA 0.180 4.756 4.556 0.033 0.000 0.228 209 H C 0.325 175.647 175.328 -0.011 0.000 1.313 209 H CA 0.424 56.458 56.048 -0.023 0.000 1.530 209 H CB -0.255 29.489 29.762 -0.030 0.000 1.732 209 H HN 0.618 nan 8.280 nan 0.000 0.631 210 E N 2.271 122.533 120.200 0.103 0.000 2.241 210 E HA 0.173 4.542 4.350 0.032 0.000 0.263 210 E C -0.560 176.079 176.600 0.066 0.000 0.882 210 E CA -0.771 55.667 56.400 0.063 0.000 0.769 210 E CB 1.879 31.594 29.700 0.024 0.000 1.185 210 E HN 0.423 nan 8.360 nan 0.000 0.415 211 Q N 1.282 121.112 119.800 0.050 0.000 2.222 211 Q HA 0.304 4.663 4.340 0.032 0.000 0.252 211 Q C -0.370 175.650 176.000 0.033 0.000 0.926 211 Q CA -0.313 55.515 55.803 0.042 0.000 0.899 211 Q CB 1.768 30.526 28.738 0.035 0.000 1.250 211 Q HN 0.558 nan 8.270 nan 0.000 0.441 212 T N 0.907 115.479 114.554 0.030 0.000 2.899 212 T HA 0.238 4.607 4.350 0.032 0.000 0.295 212 T C -0.073 174.636 174.700 0.015 0.000 1.033 212 T CA -0.158 61.958 62.100 0.025 0.000 1.084 212 T CB 0.286 69.171 68.868 0.028 0.000 0.979 212 T HN 0.702 nan 8.240 nan 0.000 0.532 213 T N 1.775 116.337 114.554 0.014 0.000 2.910 213 T HA 0.517 4.887 4.350 0.032 0.000 0.293 213 T C 1.671 176.371 174.700 0.000 0.000 1.015 213 T CA -0.385 61.719 62.100 0.007 0.000 1.094 213 T CB 0.991 69.864 68.868 0.009 0.000 0.968 213 T HN 0.684 nan 8.240 nan 0.000 0.521 214 A N 2.545 125.359 122.820 -0.010 0.000 1.948 214 A HA 0.045 4.384 4.320 0.032 0.000 0.220 214 A C 2.603 180.179 177.584 -0.013 0.000 1.177 214 A CA 2.110 54.133 52.037 -0.024 0.000 0.636 214 A CB -1.515 17.467 19.000 -0.029 0.000 0.815 214 A HN 1.278 nan 8.150 nan 0.000 0.449 215 A N -0.098 122.723 122.820 0.001 0.000 1.851 215 A HA -0.210 4.129 4.320 0.032 0.000 0.216 215 A C 1.915 179.514 177.584 0.025 0.000 1.195 215 A CA 1.734 53.779 52.037 0.013 0.000 0.622 215 A CB -0.724 18.285 19.000 0.015 0.000 0.831 215 A HN 0.635 nan 8.150 nan 0.000 0.444 216 E N -0.853 119.362 120.200 0.025 0.000 2.085 216 E HA -0.228 4.141 4.350 0.032 0.000 0.194 216 E C 2.297 178.925 176.600 0.045 0.000 0.994 216 E CA 1.202 57.623 56.400 0.036 0.000 0.801 216 E CB -0.216 29.503 29.700 0.032 0.000 0.743 216 E HN 0.570 nan 8.360 nan 0.000 0.453 217 R N 0.769 121.286 120.500 0.028 0.000 2.094 217 R HA -0.213 4.147 4.340 0.032 0.000 0.239 217 R C 2.467 178.798 176.300 0.052 0.000 1.137 217 R CA 1.572 57.686 56.100 0.023 0.000 0.943 217 R CB 0.020 30.303 30.300 -0.027 0.000 0.850 217 R HN 0.136 nan 8.270 nan 0.000 0.433 218 Q N -0.398 119.420 119.800 0.030 0.000 2.030 218 Q HA -0.148 4.212 4.340 0.032 0.000 0.204 218 Q C 2.106 178.208 176.000 0.171 0.000 0.986 218 Q CA 2.391 58.234 55.803 0.067 0.000 0.843 218 Q CB -0.462 28.295 28.738 0.033 0.000 0.904 218 Q HN 0.427 nan 8.270 nan 0.000 0.420 219 T N 0.556 115.187 114.554 0.129 0.000 2.746 219 T HA -0.106 4.264 4.350 0.032 0.000 0.267 219 T C 1.909 176.693 174.700 0.142 0.000 1.039 219 T CA 1.829 64.010 62.100 0.135 0.000 1.142 219 T CB -0.411 68.513 68.868 0.093 0.000 0.866 219 T HN 0.344 nan 8.240 nan 0.000 0.444 220 T N 1.982 116.612 114.554 0.127 0.000 2.746 220 T HA -0.059 4.310 4.350 0.032 0.000 0.267 220 T C 1.553 176.345 174.700 0.153 0.000 1.039 220 T CA 0.931 63.101 62.100 0.117 0.000 1.142 220 T CB -0.538 68.390 68.868 0.101 0.000 0.866 220 T HN 0.305 nan 8.240 nan 0.000 0.444 221 F N 2.693 122.656 119.950 0.022 0.000 2.095 221 F HA -0.132 4.415 4.527 0.033 0.000 0.298 221 F C 1.942 177.772 175.800 0.051 0.000 1.104 221 F CA 1.177 59.183 58.000 0.011 0.000 1.232 221 F CB -0.802 38.178 39.000 -0.032 0.000 0.987 221 F HN 0.206 nan 8.300 nan 0.000 0.475 222 N N -0.236 118.552 118.700 0.147 0.000 2.166 222 N HA -0.202 4.558 4.740 0.032 0.000 0.186 222 N C 1.396 176.926 175.510 0.035 0.000 1.019 222 N CA 1.165 54.327 53.050 0.186 0.000 0.856 222 N CB -0.252 38.471 38.487 0.395 0.000 0.993 222 N HN 0.307 nan 8.380 nan 0.000 0.426 223 D N 1.151 121.577 120.400 0.043 0.000 2.117 223 D HA -0.168 4.491 4.640 0.032 0.000 0.197 223 D C 1.931 178.189 176.300 -0.071 0.000 0.987 223 D CA 0.855 54.862 54.000 0.012 0.000 0.829 223 D CB -0.146 40.676 40.800 0.036 0.000 0.961 223 D HN 0.314 nan 8.370 nan 0.000 0.460 224 M N 0.374 119.911 119.600 -0.105 0.000 2.132 224 M HA -0.119 4.381 4.480 0.032 0.000 0.263 224 M C 2.052 178.186 176.300 -0.277 0.000 1.065 224 M CA 1.265 56.478 55.300 -0.145 0.000 1.122 224 M CB -0.000 32.541 32.600 -0.097 0.000 1.365 224 M HN -0.099 nan 8.290 nan 0.000 0.411 225 I N 0.337 120.621 120.570 -0.477 0.000 2.286 225 I HA -0.272 3.917 4.170 0.032 0.000 0.248 225 I C 2.340 178.077 176.117 -0.634 0.000 1.115 225 I CA 1.017 61.909 61.300 -0.680 0.000 1.392 225 I CB -0.538 36.798 38.000 -1.107 0.000 1.065 225 I HN 0.278 nan 8.210 nan 0.000 0.418 226 K N 1.635 121.749 120.400 -0.477 0.000 2.057 226 K HA -0.081 4.258 4.320 0.032 0.000 0.206 226 K C 1.851 178.342 176.600 -0.181 0.000 1.050 226 K CA 1.450 57.578 56.287 -0.265 0.000 0.935 226 K CB -0.310 32.171 32.500 -0.031 0.000 0.715 226 K HN 0.248 nan 8.250 nan 0.000 0.439 227 I N 0.185 120.664 120.570 -0.153 0.000 2.142 227 I HA -0.296 3.894 4.170 0.032 0.000 0.240 227 I C 2.246 178.288 176.117 -0.126 0.000 1.078 227 I CA 1.399 62.637 61.300 -0.102 0.000 1.343 227 I CB -0.529 37.424 38.000 -0.078 0.000 1.046 227 I HN 0.188 nan 8.210 nan 0.000 0.405 228 A N 0.896 123.612 122.820 -0.173 0.000 1.940 228 A HA -0.167 4.173 4.320 0.032 0.000 0.219 228 A C 2.311 179.780 177.584 -0.191 0.000 1.176 228 A CA 1.550 53.489 52.037 -0.164 0.000 0.631 228 A CB -0.810 18.081 19.000 -0.182 0.000 0.814 228 A HN 0.405 nan 8.150 nan 0.000 0.446 229 L N -1.037 120.006 121.223 -0.299 0.000 2.044 229 L HA -0.106 4.254 4.340 0.032 0.000 0.205 229 L C 2.608 179.380 176.870 -0.163 0.000 1.075 229 L CA 1.039 55.638 54.840 -0.402 0.000 0.747 229 L CB -0.547 40.971 42.059 -0.902 0.000 0.903 229 L HN 0.272 nan 8.230 nan 0.000 0.435 230 E N 0.321 120.479 120.200 -0.071 0.000 2.153 230 E HA -0.173 4.196 4.350 0.032 0.000 0.194 230 E C 2.379 178.987 176.600 0.014 0.000 0.988 230 E CA 1.613 58.041 56.400 0.045 0.000 0.811 230 E CB -0.206 29.518 29.700 0.041 0.000 0.746 230 E HN 0.545 nan 8.360 nan 0.000 0.466 231 S N 0.246 115.928 115.700 -0.030 0.000 2.383 231 S HA -0.091 4.398 4.470 0.032 0.000 0.227 231 S C 2.280 176.869 174.600 -0.019 0.000 1.026 231 S CA 1.043 59.225 58.200 -0.031 0.000 0.981 231 S CB -0.630 62.539 63.200 -0.050 0.000 0.818 231 S HN 0.043 nan 8.310 nan 0.000 0.472 232 V N 2.484 122.386 119.914 -0.020 0.000 2.392 232 V HA -0.149 3.990 4.120 0.032 0.000 0.249 232 V C 2.500 178.611 176.094 0.029 0.000 1.059 232 V CA 1.785 64.085 62.300 0.000 0.000 1.051 232 V CB -0.910 30.909 31.823 -0.006 0.000 0.658 232 V HN 0.478 nan 8.190 nan 0.000 0.455 233 L N -0.906 120.348 121.223 0.053 0.000 2.056 233 L HA -0.162 4.197 4.340 0.032 0.000 0.207 233 L C 2.372 179.264 176.870 0.036 0.000 1.078 233 L CA 1.407 56.285 54.840 0.065 0.000 0.749 233 L CB -0.606 41.512 42.059 0.097 0.000 0.901 233 L HN 0.276 nan 8.230 nan 0.000 0.433 234 L N -0.230 121.007 121.223 0.022 0.000 2.131 234 L HA -0.115 4.245 4.340 0.032 0.000 0.210 234 L C 2.587 179.458 176.870 0.002 0.000 1.092 234 L CA 1.224 56.069 54.840 0.007 0.000 0.759 234 L CB -0.969 41.086 42.059 -0.007 0.000 0.903 234 L HN 0.332 nan 8.230 nan 0.000 0.435 235 G N -0.992 107.809 108.800 0.001 0.000 2.448 235 G HA2 -0.179 3.800 3.960 0.032 0.000 0.218 235 G HA3 -0.179 3.800 3.960 0.032 0.000 0.218 235 G C 1.101 176.008 174.900 0.013 0.000 1.135 235 G CA 0.308 45.409 45.100 0.001 0.000 0.784 235 G HN 0.285 nan 8.290 nan 0.000 0.543 236 D N 0.814 121.227 120.400 0.020 0.000 2.312 236 D HA 0.121 4.781 4.640 0.032 0.000 0.211 236 D C 1.790 178.102 176.300 0.021 0.000 0.964 236 D CA 1.109 55.124 54.000 0.025 0.000 0.877 236 D CB 0.149 40.968 40.800 0.032 0.000 0.924 236 D HN 0.486 nan 8.370 nan 0.000 0.515 237 K N 0.000 120.411 120.400 0.018 0.000 2.780 237 K HA 0.000 4.339 4.320 0.032 0.000 0.191 237 K CA 0.000 56.297 56.287 0.016 0.000 0.838 237 K CB 0.000 32.508 32.500 0.014 0.000 1.064 237 K HN 0.000 nan 8.250 nan 0.000 0.543