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 3m1i_1_A DATA FIRST_RESID 10 DATA SEQUENCE VPTFKLVLVG DGGTGKTTFV KRHLTGEFEK KYIATIGVEV HPLSFYTNFG DATA SEQUENCE EIKFDVWDTA GLEKFGGLRD GYYINAQCAI IMFDVTSRIT YKNVPNWHRD DATA SEQUENCE LVRVCENIPI VLCGNKVDVK ERKVKAKTIT FHRKKNLQYY DISAKSNYNF DATA SEQUENCE EKPFLWLARK LAGNPQLEFV ASPALAPPEX XXXXXXXQQY QQEMEQATAL DATA SEQUENCE PLPDEDDA 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 10 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 176.005 176.094 -0.148 0.000 1.182 10 V CA 0.000 62.249 62.300 -0.084 0.000 1.235 10 V CB 0.000 31.778 31.823 -0.075 0.000 1.184 11 P HA 0.442 nan 4.420 nan 0.000 0.276 11 P C -0.466 176.485 177.300 -0.581 0.000 1.230 11 P CA 0.361 63.215 63.100 -0.411 0.000 0.776 11 P CB 0.916 32.363 31.700 -0.421 0.000 0.888 12 T N 3.217 117.386 114.554 -0.641 0.000 2.779 12 T HA 0.491 4.840 4.350 -0.002 0.000 0.280 12 T C -0.561 173.750 174.700 -0.648 0.000 0.987 12 T CA -0.073 61.717 62.100 -0.517 0.000 0.966 12 T CB 0.233 68.980 68.868 -0.203 0.000 0.933 12 T HN 0.137 nan 8.240 nan 0.000 0.442 13 F N 2.290 122.197 119.950 -0.070 0.000 2.467 13 F HA 0.464 4.989 4.527 -0.002 0.000 0.336 13 F C 0.540 176.427 175.800 0.145 0.000 1.123 13 F CA -1.358 56.640 58.000 -0.004 0.000 0.964 13 F CB 1.533 40.478 39.000 -0.090 0.000 1.136 13 F HN 0.325 nan 8.300 nan 0.000 0.447 14 K N 4.416 124.975 120.400 0.264 0.000 2.339 14 K HA 0.452 4.771 4.320 -0.002 0.000 0.286 14 K C -1.283 175.461 176.600 0.240 0.000 1.050 14 K CA -0.290 56.116 56.287 0.199 0.000 0.956 14 K CB 0.561 33.029 32.500 -0.053 0.000 0.990 14 K HN 0.803 nan 8.250 nan 0.000 0.475 15 L N 6.252 127.673 121.223 0.329 0.000 2.325 15 L HA 0.389 4.728 4.340 -0.002 0.000 0.281 15 L C -0.968 176.043 176.870 0.235 0.000 1.004 15 L CA -0.933 54.079 54.840 0.287 0.000 0.823 15 L CB 1.571 43.839 42.059 0.348 0.000 1.236 15 L HN 0.516 nan 8.230 nan 0.000 0.415 16 V N 3.077 123.072 119.914 0.136 0.000 2.435 16 V HA 0.566 4.685 4.120 -0.002 0.000 0.290 16 V C -0.633 175.521 176.094 0.100 0.000 1.030 16 V CA -0.777 61.626 62.300 0.172 0.000 0.881 16 V CB 1.573 33.482 31.823 0.144 0.000 0.983 16 V HN 0.673 nan 8.190 nan 0.000 0.445 17 L N 6.961 128.264 121.223 0.133 0.000 2.298 17 L HA 0.849 5.188 4.340 -0.002 0.000 0.284 17 L C -0.215 176.643 176.870 -0.019 0.000 1.013 17 L CA -0.127 54.742 54.840 0.049 0.000 0.824 17 L CB 1.388 43.513 42.059 0.111 0.000 1.221 17 L HN 0.916 nan 8.230 nan 0.000 0.418 18 V N 2.094 121.915 119.914 -0.155 0.000 3.102 18 V HA 1.141 5.259 4.120 -0.002 0.000 0.312 18 V C -0.120 175.564 176.094 -0.683 0.000 1.135 18 V CA 0.034 62.095 62.300 -0.397 0.000 1.022 18 V CB 1.291 32.931 31.823 -0.306 0.000 1.056 18 V HN 1.240 nan 8.190 nan 0.000 0.436 19 G N 0.707 108.661 108.800 -1.410 0.000 2.353 19 G HA2 0.320 4.278 3.960 -0.002 0.000 0.308 19 G HA3 0.320 4.278 3.960 -0.002 0.000 0.308 19 G C -1.719 172.773 174.900 -0.679 0.000 1.418 19 G CA -0.611 43.806 45.100 -1.137 0.000 0.966 19 G HN 0.932 nan 8.290 nan 0.000 0.638 20 D N -0.156 120.210 120.400 -0.057 0.000 2.378 20 D HA 0.455 5.093 4.640 -0.002 0.000 0.238 20 D C 1.370 177.750 176.300 0.134 0.000 1.180 20 D CA 1.184 55.337 54.000 0.255 0.000 0.895 20 D CB 0.568 41.544 40.800 0.293 0.000 1.192 20 D HN 0.806 nan 8.370 nan 0.000 0.438 21 G N -0.660 108.269 108.800 0.214 0.000 2.265 21 G HA2 0.347 4.305 3.960 -0.002 0.000 0.240 21 G HA3 0.347 4.305 3.960 -0.002 0.000 0.240 21 G C 1.079 176.002 174.900 0.039 0.000 1.270 21 G CA 0.105 45.325 45.100 0.200 0.000 0.901 21 G HN 0.785 nan 8.290 nan 0.000 0.507 22 G N 1.279 110.006 108.800 -0.121 0.000 2.176 22 G HA2 -0.286 3.672 3.960 -0.002 0.000 0.253 22 G HA3 -0.286 3.672 3.960 -0.002 0.000 0.253 22 G C 1.322 176.089 174.900 -0.221 0.000 0.979 22 G CA 1.223 46.015 45.100 -0.512 0.000 0.641 22 G HN 1.725 nan 8.290 nan 0.000 0.530 23 T N -2.186 112.319 114.554 -0.082 0.000 3.067 23 T HA 0.420 4.769 4.350 -0.002 0.000 0.261 23 T C 2.157 176.832 174.700 -0.043 0.000 1.110 23 T CA 1.661 63.736 62.100 -0.042 0.000 1.113 23 T CB 0.338 69.200 68.868 -0.010 0.000 0.917 23 T HN 2.184 nan 8.240 nan 0.000 0.499 24 G N 1.171 109.956 108.800 -0.024 0.000 2.147 24 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.128 24 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.128 24 G C 0.646 175.599 174.900 0.087 0.000 1.026 24 G CA 0.104 45.223 45.100 0.031 0.000 0.693 24 G HN 0.458 nan 8.290 nan 0.000 0.499 25 K N -0.222 120.216 120.400 0.063 0.000 2.009 25 K HA -0.091 4.227 4.320 -0.002 0.000 0.210 25 K C 2.503 179.218 176.600 0.191 0.000 1.049 25 K CA 2.039 58.392 56.287 0.111 0.000 0.929 25 K CB -0.286 32.247 32.500 0.055 0.000 0.714 25 K HN 0.306 nan 8.250 nan 0.000 0.440 26 T N 0.644 115.281 114.554 0.139 0.000 2.857 26 T HA -0.079 4.269 4.350 -0.002 0.000 0.266 26 T C 1.931 176.682 174.700 0.084 0.000 1.048 26 T CA 1.554 63.720 62.100 0.110 0.000 1.139 26 T CB -0.299 68.625 68.868 0.092 0.000 0.874 26 T HN 0.277 nan 8.240 nan 0.000 0.455 27 T N 2.087 116.690 114.554 0.081 0.000 2.684 27 T HA -0.101 4.248 4.350 -0.002 0.000 0.267 27 T C 1.558 176.357 174.700 0.166 0.000 1.036 27 T CA 1.213 63.334 62.100 0.035 0.000 1.148 27 T CB -0.546 68.313 68.868 -0.015 0.000 0.863 27 T HN 0.396 nan 8.240 nan 0.000 0.436 28 F N 1.875 121.888 119.950 0.106 0.000 2.134 28 F HA -0.088 4.438 4.527 -0.002 0.000 0.299 28 F C 2.207 178.165 175.800 0.264 0.000 1.097 28 F CA 0.697 58.820 58.000 0.205 0.000 1.264 28 F CB -0.592 38.522 39.000 0.190 0.000 1.001 28 F HN -0.087 nan 8.300 nan 0.000 0.479 29 V N 0.686 120.712 119.914 0.188 0.000 2.343 29 V HA -0.295 3.824 4.120 -0.002 0.000 0.247 29 V C 2.416 178.465 176.094 -0.076 0.000 1.051 29 V CA 2.225 64.547 62.300 0.037 0.000 1.036 29 V CB -0.687 31.168 31.823 0.054 0.000 0.654 29 V HN 0.274 nan 8.190 nan 0.000 0.451 30 K N -0.243 120.110 120.400 -0.079 0.000 2.097 30 K HA -0.183 4.135 4.320 -0.002 0.000 0.205 30 K C 2.348 178.898 176.600 -0.083 0.000 1.050 30 K CA 1.409 57.626 56.287 -0.115 0.000 0.938 30 K CB -0.208 32.231 32.500 -0.101 0.000 0.718 30 K HN 0.279 nan 8.250 nan 0.000 0.442 31 R N 0.476 120.948 120.500 -0.047 0.000 2.096 31 R HA -0.195 4.144 4.340 -0.002 0.000 0.240 31 R C 2.151 178.370 176.300 -0.135 0.000 1.139 31 R CA 1.702 57.762 56.100 -0.066 0.000 0.952 31 R CB -0.238 30.055 30.300 -0.012 0.000 0.854 31 R HN 0.339 nan 8.270 nan 0.000 0.436 32 H N -0.498 118.496 119.070 -0.125 0.000 2.389 32 H HA -0.090 4.465 4.556 -0.003 0.000 0.299 32 H C 1.860 177.058 175.328 -0.217 0.000 1.081 32 H CA 1.413 57.363 56.048 -0.164 0.000 1.345 32 H CB 0.152 29.710 29.762 -0.340 0.000 1.393 32 H HN 0.163 nan 8.280 nan 0.000 0.520 33 L N 0.223 121.386 121.223 -0.100 0.000 2.005 33 L HA -0.114 4.224 4.340 -0.002 0.000 0.207 33 L C 2.394 179.197 176.870 -0.112 0.000 1.072 33 L CA 2.387 57.144 54.840 -0.137 0.000 0.744 33 L CB -1.050 40.907 42.059 -0.169 0.000 0.895 33 L HN 0.432 nan 8.230 nan 0.000 0.433 34 T N -6.295 108.201 114.554 -0.096 0.000 3.016 34 T HA 0.396 4.745 4.350 -0.002 0.000 0.271 34 T C 1.290 175.948 174.700 -0.069 0.000 0.968 34 T CA 0.627 62.681 62.100 -0.078 0.000 0.891 34 T CB 0.880 69.707 68.868 -0.068 0.000 1.149 34 T HN 0.381 nan 8.240 nan 0.000 0.524 35 G N 2.248 111.002 108.800 -0.077 0.000 2.195 35 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.246 35 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.246 35 G C -0.077 174.792 174.900 -0.052 0.000 0.984 35 G CA 0.202 45.255 45.100 -0.078 0.000 0.633 35 G HN 1.039 nan 8.290 nan 0.000 0.525 36 E N -0.495 119.684 120.200 -0.035 0.000 2.345 36 E HA 0.589 4.938 4.350 -0.002 0.000 0.259 36 E C -0.790 175.846 176.600 0.061 0.000 1.117 36 E CA -0.882 55.518 56.400 0.000 0.000 0.913 36 E CB 1.081 30.766 29.700 -0.025 0.000 1.057 36 E HN 0.443 nan 8.360 nan 0.000 0.432 37 F N 1.592 121.512 119.950 -0.050 0.000 2.366 37 F HA 0.236 4.762 4.527 -0.002 0.000 0.366 37 F C -0.684 175.109 175.800 -0.011 0.000 1.096 37 F CA -1.165 56.816 58.000 -0.033 0.000 1.060 37 F CB 1.315 40.292 39.000 -0.038 0.000 1.282 37 F HN 0.485 nan 8.300 nan 0.000 0.450 38 E N 5.139 124.988 120.200 -0.586 0.000 2.217 38 E HA 0.145 4.494 4.350 -0.002 0.000 0.279 38 E C 0.445 176.659 176.600 -0.644 0.000 1.068 38 E CA 0.330 56.473 56.400 -0.428 0.000 0.882 38 E CB 0.932 30.476 29.700 -0.260 0.000 1.039 38 E HN 0.730 nan 8.360 nan 0.000 0.418 39 K N 3.019 123.222 120.400 -0.329 0.000 2.167 39 K HA 0.032 4.351 4.320 -0.002 0.000 0.203 39 K C 0.131 176.691 176.600 -0.066 0.000 1.052 39 K CA 0.678 56.871 56.287 -0.156 0.000 0.956 39 K CB 0.188 32.712 32.500 0.040 0.000 0.735 39 K HN 0.358 nan 8.250 nan 0.000 0.451 40 K N 0.727 121.099 120.400 -0.047 0.000 2.154 40 K HA 0.046 4.364 4.320 -0.002 0.000 0.264 40 K C -0.712 175.942 176.600 0.090 0.000 1.008 40 K CA -0.532 55.771 56.287 0.026 0.000 0.937 40 K CB 0.595 33.101 32.500 0.011 0.000 1.002 40 K HN -0.141 nan 8.250 nan 0.000 0.469 41 Y N 3.820 124.110 120.300 -0.018 0.000 2.454 41 Y HA 0.281 4.830 4.550 -0.002 0.000 0.345 41 Y C -0.798 175.108 175.900 0.011 0.000 0.970 41 Y CA -1.175 56.924 58.100 -0.001 0.000 1.204 41 Y CB 0.167 38.642 38.460 0.026 0.000 1.122 41 Y HN 0.366 nan 8.280 nan 0.000 0.514 42 I N 6.855 127.349 120.570 -0.127 0.000 2.390 42 I HA 0.391 4.560 4.170 -0.002 0.000 0.283 42 I C 0.208 176.148 176.117 -0.294 0.000 1.016 42 I CA -0.994 60.141 61.300 -0.274 0.000 1.151 42 I CB 0.924 38.846 38.000 -0.130 0.000 1.293 42 I HN 0.729 nan 8.210 nan 0.000 0.458 43 A N 5.024 127.547 122.820 -0.494 0.000 2.540 43 A HA 0.261 4.579 4.320 -0.002 0.000 0.239 43 A C 0.618 178.136 177.584 -0.111 0.000 1.061 43 A CA 0.347 52.274 52.037 -0.183 0.000 0.758 43 A CB -0.072 18.942 19.000 0.023 0.000 0.991 43 A HN 0.692 nan 8.150 nan 0.000 0.502 44 T N 2.138 116.706 114.554 0.024 0.000 2.898 44 T HA 0.411 4.760 4.350 -0.002 0.000 0.301 44 T C 0.158 174.788 174.700 -0.117 0.000 1.049 44 T CA 0.457 62.536 62.100 -0.036 0.000 1.095 44 T CB 0.218 69.113 68.868 0.046 0.000 0.976 44 T HN 0.395 nan 8.240 nan 0.000 0.539 45 I N 2.371 122.821 120.570 -0.200 0.000 2.382 45 I HA 0.467 4.636 4.170 -0.002 0.000 0.285 45 I C 1.170 177.280 176.117 -0.011 0.000 1.007 45 I CA -0.226 60.952 61.300 -0.204 0.000 1.142 45 I CB 0.854 38.620 38.000 -0.391 0.000 1.289 45 I HN 0.927 nan 8.210 nan 0.000 0.453 46 G N 5.094 113.985 108.800 0.151 0.000 2.950 46 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.299 46 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.299 46 G C -0.241 174.623 174.900 -0.060 0.000 1.310 46 G CA 0.355 45.597 45.100 0.237 0.000 0.994 46 G HN 0.717 nan 8.290 nan 0.000 0.575 47 V N 1.206 120.948 119.914 -0.288 0.000 3.120 47 V HA 0.710 4.829 4.120 -0.002 0.000 0.303 47 V C -1.456 174.440 176.094 -0.331 0.000 1.238 47 V CA -0.103 61.929 62.300 -0.448 0.000 1.008 47 V CB 1.958 33.197 31.823 -0.974 0.000 1.064 47 V HN 0.892 nan 8.190 nan 0.000 0.434 48 E N 3.343 123.377 120.200 -0.276 0.000 2.238 48 E HA 0.652 5.001 4.350 -0.002 0.000 0.267 48 E C -1.581 174.718 176.600 -0.501 0.000 0.887 48 E CA -0.827 55.349 56.400 -0.374 0.000 0.769 48 E CB 2.731 32.263 29.700 -0.280 0.000 1.187 48 E HN 0.479 nan 8.360 nan 0.000 0.416 49 V N 3.202 122.716 119.914 -0.666 0.000 2.398 49 V HA 0.272 4.390 4.120 -0.002 0.000 0.286 49 V C -0.487 175.293 176.094 -0.523 0.000 1.026 49 V CA -0.613 61.311 62.300 -0.626 0.000 0.868 49 V CB 0.988 32.343 31.823 -0.779 0.000 0.982 49 V HN 0.623 nan 8.190 nan 0.000 0.443 50 H N 4.859 123.889 119.070 -0.066 0.000 2.744 50 H HA 0.351 4.906 4.556 -0.003 0.000 0.339 50 H C -2.686 172.661 175.328 0.031 0.000 1.004 50 H CA -1.823 54.211 56.048 -0.023 0.000 1.257 50 H CB 2.551 32.307 29.762 -0.011 0.000 1.552 50 H HN 0.407 nan 8.280 nan 0.000 0.522 51 P HA 0.052 nan 4.420 nan 0.000 0.268 51 P C -0.444 176.885 177.300 0.049 0.000 1.204 51 P CA -0.335 62.823 63.100 0.097 0.000 0.768 51 P CB 1.035 32.760 31.700 0.041 0.000 0.842 52 L N 2.629 123.879 121.223 0.045 0.000 2.470 52 L HA 0.477 4.815 4.340 -0.002 0.000 0.268 52 L C -0.872 175.913 176.870 -0.141 0.000 0.964 52 L CA -0.137 54.624 54.840 -0.133 0.000 0.839 52 L CB 2.018 43.974 42.059 -0.172 0.000 1.276 52 L HN 0.218 nan 8.230 nan 0.000 0.403 53 S N 4.024 119.512 115.700 -0.355 0.000 2.532 53 S HA 0.812 5.280 4.470 -0.002 0.000 0.301 53 S C -1.107 173.139 174.600 -0.590 0.000 1.083 53 S CA -0.276 57.756 58.200 -0.280 0.000 1.025 53 S CB 1.221 64.283 63.200 -0.230 0.000 1.056 53 S HN 0.384 nan 8.310 nan 0.000 0.494 54 F N 0.780 120.710 119.950 -0.033 0.000 2.563 54 F HA 0.463 4.988 4.527 -0.002 0.000 0.316 54 F C -0.673 175.121 175.800 -0.011 0.000 1.076 54 F CA -0.918 57.067 58.000 -0.025 0.000 0.921 54 F CB 1.061 40.081 39.000 0.032 0.000 1.209 54 F HN 0.468 nan 8.300 nan 0.000 0.462 55 Y N 1.114 121.562 120.300 0.247 0.000 2.336 55 Y HA 0.441 4.989 4.550 -0.003 0.000 0.335 55 Y C 0.733 176.825 175.900 0.320 0.000 1.046 55 Y CA -0.210 58.021 58.100 0.219 0.000 1.198 55 Y CB 1.285 39.819 38.460 0.124 0.000 1.182 55 Y HN 0.623 nan 8.280 nan 0.000 0.502 56 T N -1.117 113.673 114.554 0.394 0.000 2.907 56 T HA 0.200 4.548 4.350 -0.002 0.000 0.290 56 T C 0.675 175.522 174.700 0.245 0.000 1.066 56 T CA -1.050 61.260 62.100 0.350 0.000 1.012 56 T CB 1.190 70.258 68.868 0.333 0.000 1.184 56 T HN 0.605 nan 8.240 nan 0.000 0.522 57 N N -0.072 118.735 118.700 0.178 0.000 2.609 57 N HA 0.014 4.752 4.740 -0.002 0.000 0.190 57 N C 0.111 175.465 175.510 -0.259 0.000 1.157 57 N CA 0.410 53.454 53.050 -0.010 0.000 0.918 57 N CB -0.716 37.743 38.487 -0.047 0.000 0.978 57 N HN 0.634 nan 8.380 nan 0.000 0.448 58 F N 0.045 120.036 119.950 0.068 0.000 2.708 58 F HA 0.462 4.987 4.527 -0.003 0.000 0.300 58 F C 1.520 177.354 175.800 0.057 0.000 1.118 58 F CA 0.155 58.185 58.000 0.050 0.000 1.307 58 F CB 0.394 39.412 39.000 0.029 0.000 0.986 58 F HN 0.235 nan 8.300 nan 0.000 0.522 59 G N 0.963 109.859 108.800 0.160 0.000 2.685 59 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.387 59 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.387 59 G C -0.649 174.303 174.900 0.087 0.000 1.324 59 G CA -0.884 44.290 45.100 0.124 0.000 0.878 59 G HN 0.284 nan 8.290 nan 0.000 0.527 60 E N -0.400 119.763 120.200 -0.063 0.000 2.338 60 E HA 0.483 4.832 4.350 -0.002 0.000 0.272 60 E C 0.565 177.123 176.600 -0.070 0.000 1.029 60 E CA -0.398 55.861 56.400 -0.235 0.000 0.872 60 E CB 0.337 29.714 29.700 -0.538 0.000 1.015 60 E HN 0.893 nan 8.360 nan 0.000 0.417 61 I N 1.296 121.873 120.570 0.012 0.000 2.569 61 I HA 0.575 4.744 4.170 -0.002 0.000 0.296 61 I C -0.739 175.371 176.117 -0.013 0.000 1.028 61 I CA -0.996 60.324 61.300 0.033 0.000 1.082 61 I CB 1.863 39.935 38.000 0.119 0.000 1.264 61 I HN 0.143 nan 8.210 nan 0.000 0.429 62 K N 4.615 124.939 120.400 -0.128 0.000 2.324 62 K HA 0.563 4.881 4.320 -0.002 0.000 0.253 62 K C -2.010 174.505 176.600 -0.142 0.000 0.932 62 K CA -0.619 55.614 56.287 -0.091 0.000 0.799 62 K CB 1.758 34.191 32.500 -0.112 0.000 1.154 62 K HN 0.640 nan 8.250 nan 0.000 0.425 63 F N 1.441 121.516 119.950 0.209 0.000 2.495 63 F HA 0.276 4.801 4.527 -0.003 0.000 0.327 63 F C 0.386 176.318 175.800 0.219 0.000 1.103 63 F CA -0.753 57.421 58.000 0.290 0.000 0.949 63 F CB 1.561 40.799 39.000 0.396 0.000 1.142 63 F HN 0.265 nan 8.300 nan 0.000 0.457 64 D N 2.648 123.305 120.400 0.428 0.000 2.317 64 D HA 0.319 4.957 4.640 -0.002 0.000 0.234 64 D C -0.672 175.968 176.300 0.567 0.000 1.112 64 D CA 0.031 54.281 54.000 0.417 0.000 0.840 64 D CB 1.796 42.853 40.800 0.428 0.000 1.078 64 D HN 0.086 nan 8.370 nan 0.000 0.486 65 V N 3.820 124.015 119.914 0.469 0.000 2.348 65 V HA 0.160 4.278 4.120 -0.002 0.000 0.270 65 V C -0.411 175.944 176.094 0.435 0.000 1.037 65 V CA -0.790 61.789 62.300 0.465 0.000 0.872 65 V CB 0.624 32.674 31.823 0.379 0.000 1.002 65 V HN 0.443 nan 8.190 nan 0.000 0.464 66 W N 3.347 124.735 121.300 0.148 0.000 2.316 66 W HA 0.372 5.031 4.660 -0.002 0.000 0.339 66 W C 0.276 176.838 176.519 0.072 0.000 1.002 66 W CA -1.093 56.296 57.345 0.073 0.000 1.465 66 W CB 0.495 30.009 29.460 0.089 0.000 1.300 66 W HN 0.512 nan 8.180 nan 0.000 0.378 67 D N 3.043 123.550 120.400 0.179 0.000 2.393 67 D HA 0.125 4.764 4.640 -0.002 0.000 0.232 67 D C 0.349 176.689 176.300 0.068 0.000 1.192 67 D CA 0.085 54.178 54.000 0.155 0.000 0.882 67 D CB 0.631 41.546 40.800 0.192 0.000 1.038 67 D HN 0.230 nan 8.370 nan 0.000 0.499 68 T N 0.467 115.076 114.554 0.092 0.000 2.927 68 T HA 0.707 5.055 4.350 -0.002 0.000 0.281 68 T C 0.338 175.106 174.700 0.114 0.000 0.998 68 T CA -1.030 61.121 62.100 0.085 0.000 1.019 68 T CB 1.502 70.534 68.868 0.272 0.000 1.061 68 T HN 0.355 nan 8.240 nan 0.000 0.518 69 A N 0.591 123.523 122.820 0.187 0.000 2.409 69 A HA 0.588 4.906 4.320 -0.002 0.000 0.262 69 A C 1.393 179.150 177.584 0.287 0.000 1.113 69 A CA -0.234 51.951 52.037 0.246 0.000 0.790 69 A CB -0.167 19.027 19.000 0.324 0.000 1.046 69 A HN 1.165 nan 8.150 nan 0.000 0.496 70 G N 1.846 110.798 108.800 0.254 0.000 2.744 70 G HA2 0.270 4.228 3.960 -0.002 0.000 0.211 70 G HA3 0.270 4.228 3.960 -0.002 0.000 0.211 70 G C 0.474 175.630 174.900 0.427 0.000 1.146 70 G CA -0.170 45.117 45.100 0.310 0.000 0.787 70 G HN 0.591 nan 8.290 nan 0.000 0.534 71 L N 0.998 122.433 121.223 0.353 0.000 2.367 71 L HA 0.214 4.552 4.340 -0.002 0.000 0.275 71 L C 1.612 178.593 176.870 0.185 0.000 1.129 71 L CA -0.324 54.660 54.840 0.240 0.000 0.839 71 L CB 1.608 43.762 42.059 0.157 0.000 1.133 71 L HN 0.236 nan 8.230 nan 0.000 0.453 72 E N 2.993 123.258 120.200 0.109 0.000 2.118 72 E HA -0.241 4.108 4.350 -0.002 0.000 0.195 72 E C 1.679 178.284 176.600 0.008 0.000 0.992 72 E CA 1.769 58.211 56.400 0.070 0.000 0.804 72 E CB 0.224 29.935 29.700 0.019 0.000 0.741 72 E HN 0.671 nan 8.360 nan 0.000 0.458 73 K N -0.750 119.568 120.400 -0.137 0.000 2.362 73 K HA -0.112 4.207 4.320 -0.002 0.000 0.200 73 K C 0.663 177.186 176.600 -0.129 0.000 1.046 73 K CA 0.949 57.100 56.287 -0.228 0.000 0.952 73 K CB -0.007 32.225 32.500 -0.448 0.000 0.753 73 K HN 0.102 nan 8.250 nan 0.000 0.466 74 F N 0.829 120.844 119.950 0.109 0.000 2.668 74 F HA 0.371 4.897 4.527 -0.002 0.000 0.301 74 F C 1.893 177.791 175.800 0.163 0.000 1.106 74 F CA -1.115 56.954 58.000 0.115 0.000 1.289 74 F CB 0.275 39.337 39.000 0.104 0.000 1.006 74 F HN 0.075 nan 8.300 nan 0.000 0.535 75 G N 0.392 109.378 108.800 0.310 0.000 2.462 75 G HA2 0.130 4.088 3.960 -0.002 0.000 0.220 75 G HA3 0.130 4.088 3.960 -0.002 0.000 0.220 75 G C 1.536 176.625 174.900 0.313 0.000 1.121 75 G CA 0.878 46.163 45.100 0.310 0.000 0.758 75 G HN 0.672 nan 8.290 nan 0.000 0.559 76 G N -0.065 108.882 108.800 0.245 0.000 2.556 76 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.283 76 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.283 76 G C 0.709 175.608 174.900 -0.001 0.000 1.177 76 G CA 0.319 45.548 45.100 0.215 0.000 0.978 76 G HN 0.487 nan 8.290 nan 0.000 0.554 77 L N 2.038 123.084 121.223 -0.294 0.000 2.554 77 L HA 0.299 4.638 4.340 -0.002 0.000 0.226 77 L C 2.056 178.553 176.870 -0.622 0.000 1.137 77 L CA 1.818 56.332 54.840 -0.544 0.000 0.863 77 L CB -1.207 40.383 42.059 -0.782 0.000 0.985 77 L HN 0.751 nan 8.230 nan 0.000 0.451 78 R N 0.327 120.506 120.500 -0.535 0.000 3.883 78 R HA -0.310 4.028 4.340 -0.002 0.000 0.407 78 R C 1.330 177.312 176.300 -0.530 0.000 0.242 78 R CA 1.999 57.959 56.100 -0.233 0.000 1.306 78 R CB -1.645 28.588 30.300 -0.111 0.000 0.973 78 R HN 0.443 nan 8.270 nan 0.000 0.574 79 D N 0.889 120.970 120.400 -0.531 0.000 2.351 79 D HA -0.043 4.596 4.640 -0.002 0.000 0.216 79 D C 1.602 177.496 176.300 -0.676 0.000 0.968 79 D CA 1.481 54.926 54.000 -0.924 0.000 0.899 79 D CB -0.750 39.849 40.800 -0.334 0.000 0.907 79 D HN 0.624 nan 8.370 nan 0.000 0.514 80 G N -0.222 108.286 108.800 -0.487 0.000 2.470 80 G HA2 -0.275 3.683 3.960 -0.002 0.000 0.220 80 G HA3 -0.275 3.683 3.960 -0.002 0.000 0.220 80 G C 1.026 175.830 174.900 -0.160 0.000 1.121 80 G CA 0.370 45.293 45.100 -0.295 0.000 0.766 80 G HN 0.240 nan 8.290 nan 0.000 0.553 81 Y N -0.187 120.052 120.300 -0.103 0.000 2.352 81 Y HA 0.013 4.562 4.550 -0.002 0.000 0.292 81 Y C 2.167 178.137 175.900 0.117 0.000 1.136 81 Y CA -0.148 58.049 58.100 0.160 0.000 1.227 81 Y CB -0.468 38.204 38.460 0.353 0.000 0.991 81 Y HN 0.271 nan 8.280 nan 0.000 0.545 82 Y N -0.456 119.924 120.300 0.134 0.000 2.544 82 Y HA 0.130 4.678 4.550 -0.002 0.000 0.286 82 Y C 1.020 176.878 175.900 -0.070 0.000 1.141 82 Y CA -1.221 56.894 58.100 0.025 0.000 1.299 82 Y CB -1.178 37.322 38.460 0.067 0.000 1.030 82 Y HN -0.059 nan 8.280 nan 0.000 0.543 83 I N 2.212 122.814 120.570 0.053 0.000 2.752 83 I HA -0.205 3.964 4.170 -0.002 0.000 0.289 83 I C 0.534 176.602 176.117 -0.082 0.000 1.197 83 I CA 0.730 62.028 61.300 -0.004 0.000 1.432 83 I CB 0.085 38.079 38.000 -0.009 0.000 1.359 83 I HN 0.326 nan 8.210 nan 0.000 0.571 84 N N 2.133 120.807 118.700 -0.042 0.000 2.909 84 N HA -0.176 4.563 4.740 -0.002 0.000 0.242 84 N C 0.058 175.521 175.510 -0.077 0.000 0.975 84 N CA 1.079 54.095 53.050 -0.056 0.000 0.921 84 N CB -1.350 37.094 38.487 -0.072 0.000 1.112 84 N HN 0.767 nan 8.380 nan 0.000 0.581 85 A N 0.466 123.238 122.820 -0.081 0.000 2.498 85 A HA 0.238 4.556 4.320 -0.002 0.000 0.239 85 A C 1.172 178.763 177.584 0.011 0.000 1.068 85 A CA 0.427 52.424 52.037 -0.067 0.000 0.766 85 A CB 0.265 19.242 19.000 -0.038 0.000 1.003 85 A HN 0.333 nan 8.150 nan 0.000 0.497 86 Q N -0.367 119.472 119.800 0.065 0.000 2.247 86 Q HA 0.264 4.603 4.340 -0.002 0.000 0.211 86 Q C -0.122 175.924 176.000 0.076 0.000 0.861 86 Q CA 0.485 56.344 55.803 0.094 0.000 0.949 86 Q CB 0.403 29.255 28.738 0.190 0.000 1.115 86 Q HN 0.972 nan 8.270 nan 0.000 0.507 87 C N -3.545 115.811 119.300 0.093 0.000 3.231 87 C HA 0.926 5.384 4.460 -0.002 0.000 0.343 87 C C -1.488 173.551 174.990 0.082 0.000 1.349 87 C CA -1.044 58.029 59.018 0.092 0.000 1.209 87 C CB 0.946 28.761 27.740 0.125 0.000 1.475 87 C HN 0.149 nan 8.230 nan 0.000 0.460 88 A N 0.532 123.393 122.820 0.067 0.000 2.612 88 A HA 0.893 5.211 4.320 -0.002 0.000 0.293 88 A C -1.607 175.980 177.584 0.004 0.000 1.075 88 A CA -0.537 51.514 52.037 0.024 0.000 0.680 88 A CB 1.043 20.032 19.000 -0.019 0.000 1.279 88 A HN 1.186 nan 8.150 nan 0.000 0.411 89 I N 1.445 121.991 120.570 -0.040 0.000 2.465 89 I HA 0.429 4.598 4.170 -0.002 0.000 0.291 89 I C -0.854 175.223 176.117 -0.066 0.000 1.014 89 I CA -0.404 60.848 61.300 -0.080 0.000 1.093 89 I CB 1.841 39.742 38.000 -0.165 0.000 1.267 89 I HN 0.494 nan 8.210 nan 0.000 0.431 90 I N 6.309 126.866 120.570 -0.022 0.000 2.354 90 I HA 0.411 4.580 4.170 -0.002 0.000 0.292 90 I C -0.283 175.835 176.117 0.001 0.000 0.989 90 I CA -0.449 60.847 61.300 -0.006 0.000 1.188 90 I CB 1.711 39.779 38.000 0.113 0.000 1.342 90 I HN 0.531 nan 8.210 nan 0.000 0.457 91 M N 8.405 127.963 119.600 -0.070 0.000 2.436 91 M HA 0.629 5.108 4.480 -0.002 0.000 0.331 91 M C -1.199 175.162 176.300 0.102 0.000 1.135 91 M CA -0.239 55.021 55.300 -0.067 0.000 0.987 91 M CB 1.365 33.869 32.600 -0.160 0.000 1.687 91 M HN 0.487 nan 8.290 nan 0.000 0.445 92 F N 0.246 120.200 119.950 0.007 0.000 2.706 92 F HA 0.811 5.336 4.527 -0.002 0.000 0.328 92 F C -1.537 174.296 175.800 0.054 0.000 1.123 92 F CA -1.138 56.896 58.000 0.056 0.000 0.978 92 F CB 0.930 40.020 39.000 0.151 0.000 1.404 92 F HN 0.501 nan 8.300 nan 0.000 0.497 93 D N 0.704 121.224 120.400 0.199 0.000 2.492 93 D HA 0.300 4.939 4.640 -0.002 0.000 0.248 93 D C 0.475 176.874 176.300 0.166 0.000 1.101 93 D CA -0.646 53.379 54.000 0.041 0.000 0.840 93 D CB 2.163 43.003 40.800 0.066 0.000 1.209 93 D HN 0.688 nan 8.370 nan 0.000 0.524 94 V N 1.975 121.916 119.914 0.045 0.000 3.510 94 V HA 0.036 4.154 4.120 -0.002 0.000 0.270 94 V C 1.452 177.610 176.094 0.107 0.000 1.201 94 V CA 1.583 63.971 62.300 0.147 0.000 1.166 94 V CB -1.064 30.800 31.823 0.068 0.000 0.825 94 V HN 0.690 nan 8.190 nan 0.000 0.484 95 T N -3.000 111.602 114.554 0.080 0.000 3.107 95 T HA 0.213 4.561 4.350 -0.002 0.000 0.249 95 T C 0.775 175.521 174.700 0.076 0.000 1.096 95 T CA 0.639 62.776 62.100 0.062 0.000 1.012 95 T CB -0.041 68.851 68.868 0.040 0.000 0.977 95 T HN 0.534 nan 8.240 nan 0.000 0.527 96 S N 0.141 115.910 115.700 0.114 0.000 2.789 96 S HA 0.433 4.901 4.470 -0.002 0.000 0.286 96 S C 0.905 175.592 174.600 0.145 0.000 1.153 96 S CA -0.909 57.356 58.200 0.109 0.000 1.084 96 S CB 0.828 64.087 63.200 0.097 0.000 1.036 96 S HN 0.390 nan 8.310 nan 0.000 0.484 97 R N 2.780 123.347 120.500 0.112 0.000 2.127 97 R HA -0.041 4.298 4.340 -0.002 0.000 0.238 97 R C 1.898 178.266 176.300 0.113 0.000 1.134 97 R CA 1.628 57.798 56.100 0.116 0.000 0.975 97 R CB -0.330 30.015 30.300 0.075 0.000 0.865 97 R HN 0.731 nan 8.270 nan 0.000 0.447 98 I N 1.389 122.013 120.570 0.089 0.000 2.567 98 I HA -0.240 3.928 4.170 -0.002 0.000 0.257 98 I C 2.213 178.382 176.117 0.086 0.000 1.184 98 I CA 1.487 62.827 61.300 0.066 0.000 1.451 98 I CB -0.046 37.988 38.000 0.057 0.000 1.089 98 I HN 0.276 nan 8.210 nan 0.000 0.441 99 T N -2.369 112.273 114.554 0.147 0.000 2.904 99 T HA -0.244 4.104 4.350 -0.002 0.000 0.267 99 T C 1.868 176.660 174.700 0.153 0.000 1.059 99 T CA 1.189 63.410 62.100 0.201 0.000 1.137 99 T CB -0.754 68.270 68.868 0.261 0.000 0.879 99 T HN 0.547 nan 8.240 nan 0.000 0.467 100 Y N 1.821 122.078 120.300 -0.072 0.000 2.263 100 Y HA 0.152 4.700 4.550 -0.003 0.000 0.292 100 Y C 2.605 178.333 175.900 -0.287 0.000 1.130 100 Y CA 1.306 59.141 58.100 -0.442 0.000 1.179 100 Y CB -0.069 38.033 38.460 -0.596 0.000 0.998 100 Y HN 0.095 nan 8.280 nan 0.000 0.532 101 K N 0.554 120.831 120.400 -0.206 0.000 2.160 101 K HA -0.239 4.079 4.320 -0.002 0.000 0.206 101 K C 1.177 177.617 176.600 -0.267 0.000 1.047 101 K CA 2.093 58.239 56.287 -0.236 0.000 0.930 101 K CB -0.311 32.137 32.500 -0.086 0.000 0.720 101 K HN 0.508 nan 8.250 nan 0.000 0.450 102 N N -0.364 118.237 118.700 -0.165 0.000 2.467 102 N HA -0.053 4.686 4.740 -0.002 0.000 0.184 102 N C 1.312 176.754 175.510 -0.114 0.000 1.106 102 N CA -0.019 52.960 53.050 -0.118 0.000 0.892 102 N CB 0.398 38.912 38.487 0.045 0.000 0.969 102 N HN -0.066 nan 8.380 nan 0.000 0.454 103 V N 1.821 121.572 119.914 -0.273 0.000 2.332 103 V HA -0.144 3.974 4.120 -0.002 0.000 0.248 103 V C -0.857 174.930 176.094 -0.512 0.000 1.055 103 V CA 1.776 63.893 62.300 -0.304 0.000 1.038 103 V CB -0.936 30.506 31.823 -0.635 0.000 0.651 103 V HN 0.228 nan 8.190 nan 0.000 0.450 104 P HA -0.058 nan 4.420 nan 0.000 0.222 104 P C 1.205 178.410 177.300 -0.159 0.000 1.147 104 P CA 1.078 63.809 63.100 -0.616 0.000 0.790 104 P CB -0.080 31.366 31.700 -0.423 0.000 0.780 105 N N -1.500 117.074 118.700 -0.210 0.000 2.135 105 N HA -0.118 4.621 4.740 -0.002 0.000 0.186 105 N C 1.634 177.023 175.510 -0.201 0.000 1.027 105 N CA 1.103 54.016 53.050 -0.228 0.000 0.849 105 N CB -0.919 37.342 38.487 -0.377 0.000 1.002 105 N HN 0.283 nan 8.380 nan 0.000 0.425 106 W N 1.265 122.560 121.300 -0.008 0.000 2.335 106 W HA -0.112 4.547 4.660 -0.002 0.000 0.311 106 W C 2.571 179.123 176.519 0.055 0.000 1.213 106 W CA 1.034 58.405 57.345 0.043 0.000 1.274 106 W CB -0.671 28.809 29.460 0.033 0.000 1.148 106 W HN 0.312 nan 8.180 nan 0.000 0.498 107 H N 1.005 120.191 119.070 0.194 0.000 2.353 107 H HA -0.141 4.413 4.556 -0.002 0.000 0.300 107 H C 2.394 177.815 175.328 0.155 0.000 1.090 107 H CA 1.963 58.123 56.048 0.188 0.000 1.327 107 H CB -0.175 29.761 29.762 0.290 0.000 1.383 107 H HN 0.114 nan 8.280 nan 0.000 0.508 108 R N 0.430 121.019 120.500 0.149 0.000 2.080 108 R HA -0.144 4.194 4.340 -0.002 0.000 0.236 108 R C 1.649 177.964 176.300 0.025 0.000 1.137 108 R CA 2.151 58.292 56.100 0.069 0.000 0.943 108 R CB -0.170 30.173 30.300 0.072 0.000 0.846 108 R HN 0.315 nan 8.270 nan 0.000 0.431 109 D N 0.663 121.109 120.400 0.077 0.000 2.144 109 D HA -0.152 4.486 4.640 -0.002 0.000 0.200 109 D C 1.855 178.310 176.300 0.259 0.000 0.978 109 D CA 0.760 54.857 54.000 0.163 0.000 0.833 109 D CB -0.237 40.697 40.800 0.224 0.000 0.961 109 D HN 0.181 nan 8.370 nan 0.000 0.470 110 L N 0.970 122.268 121.223 0.125 0.000 1.994 110 L HA -0.124 4.214 4.340 -0.002 0.000 0.208 110 L C 2.257 179.100 176.870 -0.045 0.000 1.071 110 L CA 1.467 56.261 54.840 -0.076 0.000 0.745 110 L CB -0.662 41.249 42.059 -0.247 0.000 0.892 110 L HN 0.068 nan 8.230 nan 0.000 0.431 111 V N -3.394 116.427 119.914 -0.155 0.000 3.306 111 V HA -0.019 4.099 4.120 -0.002 0.000 0.264 111 V C 2.466 178.539 176.094 -0.035 0.000 1.149 111 V CA 0.934 63.153 62.300 -0.134 0.000 1.143 111 V CB -0.914 30.751 31.823 -0.264 0.000 0.767 111 V HN 0.406 nan 8.190 nan 0.000 0.476 112 R N 0.295 120.796 120.500 0.002 0.000 2.096 112 R HA -0.028 4.311 4.340 -0.002 0.000 0.235 112 R C 2.159 178.488 176.300 0.050 0.000 1.127 112 R CA 1.726 57.845 56.100 0.031 0.000 0.968 112 R CB -0.345 29.981 30.300 0.043 0.000 0.861 112 R HN 0.558 nan 8.270 nan 0.000 0.440 113 V N -0.694 119.275 119.914 0.092 0.000 2.599 113 V HA -0.060 4.059 4.120 -0.002 0.000 0.245 113 V C 0.793 176.930 176.094 0.071 0.000 1.046 113 V CA 0.773 63.133 62.300 0.100 0.000 1.065 113 V CB 0.417 32.357 31.823 0.196 0.000 0.703 113 V HN 0.277 nan 8.190 nan 0.000 0.464 114 C N 1.535 120.869 119.300 0.057 0.000 2.317 114 C HA 0.371 4.829 4.460 -0.002 0.000 0.306 114 C C 1.518 176.515 174.990 0.012 0.000 1.087 114 C CA -0.874 58.162 59.018 0.030 0.000 1.529 114 C CB -0.531 27.220 27.740 0.019 0.000 1.880 114 C HN 0.577 nan 8.230 nan 0.000 0.417 115 E N 1.006 121.215 120.200 0.015 0.000 2.216 115 E HA -0.111 4.238 4.350 -0.002 0.000 0.192 115 E C 0.780 177.391 176.600 0.019 0.000 0.988 115 E CA 0.698 57.105 56.400 0.012 0.000 0.834 115 E CB 0.143 29.852 29.700 0.015 0.000 0.772 115 E HN 0.559 nan 8.360 nan 0.000 0.479 116 N N 0.842 119.554 118.700 0.020 0.000 2.723 116 N HA 0.188 4.926 4.740 -0.002 0.000 0.290 116 N C -1.340 174.184 175.510 0.023 0.000 1.882 116 N CA -0.353 52.711 53.050 0.023 0.000 0.851 116 N CB 0.218 38.714 38.487 0.016 0.000 1.234 116 N HN 0.139 nan 8.380 nan 0.000 0.491 117 I N -2.350 118.241 120.570 0.035 0.000 2.846 117 I HA 0.790 4.958 4.170 -0.002 0.000 0.307 117 I C -2.345 173.814 176.117 0.070 0.000 1.053 117 I CA -2.400 58.920 61.300 0.034 0.000 1.050 117 I CB 2.132 40.152 38.000 0.033 0.000 1.239 117 I HN -0.044 nan 8.210 nan 0.000 0.439 118 P HA 0.413 nan 4.420 nan 0.000 0.276 118 P C -0.970 176.486 177.300 0.260 0.000 1.230 118 P CA 0.190 63.385 63.100 0.159 0.000 0.776 118 P CB 1.230 32.892 31.700 -0.063 0.000 0.888 119 I N 2.197 122.983 120.570 0.360 0.000 2.619 119 I HA 0.286 4.455 4.170 -0.002 0.000 0.292 119 I C -0.412 175.791 176.117 0.144 0.000 1.100 119 I CA -1.191 60.246 61.300 0.228 0.000 1.043 119 I CB 2.655 40.770 38.000 0.192 0.000 1.239 119 I HN 0.005 nan 8.210 nan 0.000 0.420 120 V N 6.012 125.956 119.914 0.050 0.000 2.459 120 V HA 0.396 4.515 4.120 -0.002 0.000 0.295 120 V C -0.390 175.666 176.094 -0.064 0.000 1.029 120 V CA -0.704 61.519 62.300 -0.128 0.000 0.874 120 V CB 1.949 33.713 31.823 -0.099 0.000 0.985 120 V HN 0.422 nan 8.190 nan 0.000 0.438 121 L N 5.566 126.756 121.223 -0.055 0.000 2.275 121 L HA 0.636 4.975 4.340 -0.002 0.000 0.288 121 L C -0.504 176.361 176.870 -0.008 0.000 1.046 121 L CA 0.401 55.311 54.840 0.118 0.000 0.805 121 L CB 0.897 43.160 42.059 0.340 0.000 1.193 121 L HN 0.781 nan 8.230 nan 0.000 0.426 122 C N 3.833 123.101 119.300 -0.054 0.000 2.369 122 C HA 0.746 5.205 4.460 -0.002 0.000 0.322 122 C C 0.626 175.343 174.990 -0.455 0.000 1.258 122 C CA -0.883 57.945 59.018 -0.317 0.000 1.487 122 C CB 0.848 28.347 27.740 -0.401 0.000 2.165 122 C HN 0.994 nan 8.230 nan 0.000 0.483 123 G N 2.953 111.397 108.800 -0.593 0.000 2.404 123 G HA2 0.397 4.356 3.960 -0.002 0.000 0.316 123 G HA3 0.397 4.356 3.960 -0.002 0.000 0.316 123 G C -0.435 174.144 174.900 -0.535 0.000 1.074 123 G CA 0.024 44.448 45.100 -1.126 0.000 0.989 123 G HN 0.720 nan 8.290 nan 0.000 0.430 124 N N 1.280 119.698 118.700 -0.469 0.000 2.458 124 N HA 0.277 5.015 4.740 -0.002 0.000 0.271 124 N C 0.670 176.109 175.510 -0.119 0.000 1.210 124 N CA -0.481 52.437 53.050 -0.220 0.000 0.978 124 N CB 0.498 38.880 38.487 -0.175 0.000 1.206 124 N HN 0.532 nan 8.380 nan 0.000 0.536 125 K N -0.923 119.459 120.400 -0.030 0.000 3.192 125 K HA -0.124 4.194 4.320 -0.002 0.000 0.278 125 K C 0.726 177.320 176.600 -0.010 0.000 1.164 125 K CA 0.727 57.015 56.287 0.002 0.000 0.816 125 K CB -2.525 29.981 32.500 0.010 0.000 1.256 125 K HN 0.426 nan 8.250 nan 0.000 0.497 126 V N -1.262 118.646 119.914 -0.009 0.000 3.241 126 V HA -0.179 3.939 4.120 -0.002 0.000 0.269 126 V C 1.975 178.037 176.094 -0.054 0.000 1.151 126 V CA 1.827 64.114 62.300 -0.021 0.000 1.158 126 V CB -0.335 31.486 31.823 -0.004 0.000 0.764 126 V HN 0.398 nan 8.190 nan 0.000 0.508 127 D N 0.934 121.307 120.400 -0.046 0.000 2.312 127 D HA -0.066 4.573 4.640 -0.002 0.000 0.211 127 D C 0.851 177.118 176.300 -0.055 0.000 0.964 127 D CA 0.488 54.447 54.000 -0.069 0.000 0.877 127 D CB -0.250 40.504 40.800 -0.077 0.000 0.924 127 D HN 0.483 nan 8.370 nan 0.000 0.515 128 V N 1.464 121.359 119.914 -0.032 0.000 2.508 128 V HA -0.039 4.079 4.120 -0.002 0.000 0.281 128 V C 1.614 177.695 176.094 -0.022 0.000 1.041 128 V CA -0.353 61.935 62.300 -0.019 0.000 1.016 128 V CB 1.370 33.192 31.823 -0.001 0.000 0.984 128 V HN -0.013 nan 8.190 nan 0.000 0.478 129 K N 3.066 123.453 120.400 -0.022 0.000 2.032 129 K HA -0.190 4.128 4.320 -0.002 0.000 0.218 129 K C 1.442 178.035 176.600 -0.012 0.000 1.054 129 K CA 1.816 58.091 56.287 -0.020 0.000 0.941 129 K CB -0.577 31.913 32.500 -0.017 0.000 0.720 129 K HN 1.017 nan 8.250 nan 0.000 0.449 130 E N 2.003 122.201 120.200 -0.004 0.000 1.892 130 E HA 0.218 4.566 4.350 -0.002 0.000 0.271 130 E C 0.072 176.677 176.600 0.008 0.000 1.146 130 E CA -0.271 56.131 56.400 0.002 0.000 1.096 130 E CB -0.401 29.303 29.700 0.006 0.000 1.155 130 E HN 0.411 nan 8.360 nan 0.000 0.458 131 R N 1.193 121.696 120.500 0.005 0.000 2.438 131 R HA 0.201 4.540 4.340 -0.002 0.000 0.287 131 R C 0.499 176.811 176.300 0.020 0.000 1.077 131 R CA -0.326 55.782 56.100 0.013 0.000 1.034 131 R CB 0.653 30.957 30.300 0.007 0.000 0.993 131 R HN 0.228 nan 8.270 nan 0.000 0.459 132 K N 2.747 123.168 120.400 0.034 0.000 2.350 132 K HA 0.127 4.446 4.320 -0.002 0.000 0.196 132 K C -0.067 176.551 176.600 0.030 0.000 1.084 132 K CA 0.461 56.768 56.287 0.034 0.000 0.967 132 K CB 0.724 33.251 32.500 0.045 0.000 0.950 132 K HN 0.357 nan 8.250 nan 0.000 0.512 133 V N 4.243 124.185 119.914 0.046 0.000 2.304 133 V HA 0.178 4.296 4.120 -0.002 0.000 0.269 133 V C 0.331 176.416 176.094 -0.014 0.000 1.036 133 V CA -0.722 61.580 62.300 0.004 0.000 0.840 133 V CB 0.901 32.757 31.823 0.055 0.000 1.036 133 V HN 0.015 nan 8.190 nan 0.000 0.466 134 K N 2.602 122.976 120.400 -0.043 0.000 2.138 134 K HA 0.485 4.803 4.320 -0.002 0.000 0.251 134 K C 1.602 178.164 176.600 -0.065 0.000 1.015 134 K CA 0.249 56.516 56.287 -0.034 0.000 0.917 134 K CB 1.197 33.681 32.500 -0.026 0.000 1.021 134 K HN 0.548 nan 8.250 nan 0.000 0.485 135 A N 2.114 124.913 122.820 -0.034 0.000 1.940 135 A HA -0.308 4.010 4.320 -0.002 0.000 0.221 135 A C 2.263 179.800 177.584 -0.077 0.000 1.190 135 A CA 3.147 55.159 52.037 -0.041 0.000 0.647 135 A CB -0.844 18.156 19.000 0.001 0.000 0.821 135 A HN 0.775 nan 8.150 nan 0.000 0.457 136 K N -1.490 118.872 120.400 -0.063 0.000 2.296 136 K HA 0.052 4.371 4.320 -0.002 0.000 0.200 136 K C 1.898 178.450 176.600 -0.080 0.000 1.048 136 K CA 1.720 57.972 56.287 -0.059 0.000 0.966 136 K CB -1.340 31.137 32.500 -0.038 0.000 0.754 136 K HN 0.531 nan 8.250 nan 0.000 0.466 137 T N 0.734 115.217 114.554 -0.119 0.000 2.985 137 T HA 0.184 4.532 4.350 -0.002 0.000 0.266 137 T C 0.758 175.314 174.700 -0.240 0.000 1.076 137 T CA 0.319 62.330 62.100 -0.150 0.000 1.135 137 T CB -0.248 68.506 68.868 -0.190 0.000 0.890 137 T HN 0.433 nan 8.240 nan 0.000 0.480 138 I N 3.142 123.524 120.570 -0.314 0.000 2.278 138 I HA 0.147 4.315 4.170 -0.002 0.000 0.296 138 I C 1.121 177.188 176.117 -0.084 0.000 1.121 138 I CA -0.027 61.022 61.300 -0.418 0.000 1.267 138 I CB 0.518 38.180 38.000 -0.563 0.000 1.447 138 I HN 0.190 nan 8.210 nan 0.000 0.509 139 T N 0.863 115.446 114.554 0.047 0.000 3.130 139 T HA 0.057 4.405 4.350 -0.002 0.000 0.288 139 T C 1.246 175.876 174.700 -0.117 0.000 0.936 139 T CA -0.250 61.787 62.100 -0.105 0.000 0.897 139 T CB -0.278 68.525 68.868 -0.107 0.000 1.178 139 T HN 0.348 nan 8.240 nan 0.000 0.543 140 F N 4.454 124.428 119.950 0.039 0.000 2.120 140 F HA -0.238 4.287 4.527 -0.002 0.000 0.300 140 F C 2.554 178.297 175.800 -0.095 0.000 1.095 140 F CA 2.321 60.295 58.000 -0.043 0.000 1.249 140 F CB -0.318 38.643 39.000 -0.065 0.000 0.995 140 F HN 0.483 nan 8.300 nan 0.000 0.480 141 H N -0.009 119.024 119.070 -0.062 0.000 2.489 141 H HA -0.135 4.420 4.556 -0.002 0.000 0.295 141 H C 2.074 177.268 175.328 -0.224 0.000 1.082 141 H CA 1.583 57.542 56.048 -0.148 0.000 1.295 141 H CB -1.019 28.735 29.762 -0.014 0.000 1.380 141 H HN 0.342 nan 8.280 nan 0.000 0.548 142 R N 1.048 121.172 120.500 -0.626 0.000 2.062 142 R HA -0.015 4.323 4.340 -0.002 0.000 0.231 142 R C 2.402 178.530 176.300 -0.285 0.000 1.136 142 R CA 1.456 57.292 56.100 -0.440 0.000 0.948 142 R CB -0.038 30.007 30.300 -0.425 0.000 0.845 142 R HN 0.324 nan 8.270 nan 0.000 0.430 143 K N 0.265 120.469 120.400 -0.326 0.000 2.366 143 K HA 0.001 4.320 4.320 -0.002 0.000 0.198 143 K C 1.241 177.687 176.600 -0.257 0.000 1.044 143 K CA 0.613 56.747 56.287 -0.255 0.000 0.973 143 K CB 0.319 32.667 32.500 -0.254 0.000 0.767 143 K HN -0.048 nan 8.250 nan 0.000 0.475 144 K N 0.507 120.691 120.400 -0.359 0.000 2.358 144 K HA 0.092 4.410 4.320 -0.002 0.000 0.197 144 K C -0.349 176.184 176.600 -0.111 0.000 1.025 144 K CA 0.119 56.224 56.287 -0.303 0.000 1.104 144 K CB 0.137 32.242 32.500 -0.659 0.000 0.855 144 K HN 0.143 nan 8.250 nan 0.000 0.531 145 N N 0.896 119.543 118.700 -0.088 0.000 2.754 145 N HA -0.181 4.558 4.740 -0.002 0.000 0.248 145 N C -0.946 174.588 175.510 0.040 0.000 1.093 145 N CA 0.345 53.394 53.050 -0.003 0.000 0.699 145 N CB -1.643 36.867 38.487 0.039 0.000 1.016 145 N HN 0.170 nan 8.380 nan 0.000 0.552 146 L N -0.506 120.723 121.223 0.011 0.000 2.360 146 L HA 0.483 4.822 4.340 -0.002 0.000 0.271 146 L C 0.803 177.576 176.870 -0.162 0.000 1.057 146 L CA -0.878 53.961 54.840 -0.002 0.000 0.803 146 L CB 1.023 43.127 42.059 0.075 0.000 1.207 146 L HN 0.083 nan 8.230 nan 0.000 0.445 147 Q N 1.386 120.865 119.800 -0.536 0.000 2.259 147 Q HA 0.266 4.604 4.340 -0.002 0.000 0.249 147 Q C -1.575 173.997 176.000 -0.712 0.000 0.914 147 Q CA -0.061 55.187 55.803 -0.925 0.000 0.904 147 Q CB 1.149 28.672 28.738 -2.025 0.000 1.213 147 Q HN 0.394 nan 8.270 nan 0.000 0.428 148 Y N 3.625 123.380 120.300 -0.909 0.000 2.425 148 Y HA 0.570 5.119 4.550 -0.002 0.000 0.344 148 Y C -1.999 173.358 175.900 -0.906 0.000 0.969 148 Y CA -0.975 56.647 58.100 -0.797 0.000 1.052 148 Y CB 1.162 38.963 38.460 -1.098 0.000 1.215 148 Y HN 0.689 nan 8.280 nan 0.000 0.451 149 Y N 3.084 122.496 120.300 -1.479 0.000 2.442 149 Y HA 0.299 4.848 4.550 -0.002 0.000 0.344 149 Y C -0.559 174.577 175.900 -1.273 0.000 0.976 149 Y CA -1.401 56.056 58.100 -1.072 0.000 1.040 149 Y CB 1.393 39.514 38.460 -0.565 0.000 1.228 149 Y HN 0.560 nan 8.280 nan 0.000 0.451 150 D N 3.942 124.068 120.400 -0.458 0.000 2.425 150 D HA 0.374 5.012 4.640 -0.002 0.000 0.247 150 D C -0.229 176.074 176.300 0.005 0.000 1.147 150 D CA 0.570 54.529 54.000 -0.068 0.000 0.879 150 D CB 0.461 41.390 40.800 0.215 0.000 1.179 150 D HN 0.563 nan 8.370 nan 0.000 0.456 151 I N -1.705 118.855 120.570 -0.017 0.000 3.074 151 I HA 0.663 4.832 4.170 -0.002 0.000 0.310 151 I C -0.911 175.272 176.117 0.110 0.000 1.153 151 I CA -0.919 60.413 61.300 0.054 0.000 0.993 151 I CB 2.476 40.440 38.000 -0.060 0.000 1.237 151 I HN 0.168 nan 8.210 nan 0.000 0.443 152 S N 1.995 117.806 115.700 0.184 0.000 2.736 152 S HA 0.682 5.151 4.470 -0.002 0.000 0.285 152 S C 0.430 175.141 174.600 0.185 0.000 1.163 152 S CA 0.037 58.321 58.200 0.140 0.000 1.025 152 S CB 1.666 64.925 63.200 0.099 0.000 1.030 152 S HN 1.042 nan 8.310 nan 0.000 0.486 153 A N 4.839 127.808 122.820 0.249 0.000 2.019 153 A HA -0.001 4.318 4.320 -0.002 0.000 0.219 153 A C 1.963 179.656 177.584 0.180 0.000 1.164 153 A CA 1.572 53.816 52.037 0.346 0.000 0.644 153 A CB -0.367 18.914 19.000 0.469 0.000 0.805 153 A HN 0.821 nan 8.150 nan 0.000 0.449 154 K N 0.173 120.559 120.400 -0.023 0.000 2.021 154 K HA -0.093 4.226 4.320 -0.002 0.000 0.205 154 K C 2.102 178.460 176.600 -0.404 0.000 1.047 154 K CA 1.585 57.500 56.287 -0.620 0.000 0.943 154 K CB -0.158 31.930 32.500 -0.686 0.000 0.725 154 K HN 0.547 nan 8.250 nan 0.000 0.439 155 S N 0.140 115.721 115.700 -0.198 0.000 2.558 155 S HA 0.045 4.514 4.470 -0.002 0.000 0.217 155 S C 0.395 174.936 174.600 -0.098 0.000 0.975 155 S CA 0.302 58.420 58.200 -0.136 0.000 0.912 155 S CB -0.105 63.057 63.200 -0.063 0.000 0.776 155 S HN 0.392 nan 8.310 nan 0.000 0.526 156 N N -0.536 118.101 118.700 -0.106 0.000 2.909 156 N HA -0.225 4.514 4.740 -0.002 0.000 0.242 156 N C -0.293 175.282 175.510 0.109 0.000 0.975 156 N CA 0.976 53.915 53.050 -0.185 0.000 0.921 156 N CB -2.082 36.060 38.487 -0.575 0.000 1.112 156 N HN 0.756 nan 8.380 nan 0.000 0.581 157 Y N 2.260 122.579 120.300 0.032 0.000 2.802 157 Y HA -0.071 4.477 4.550 -0.003 0.000 0.333 157 Y C 1.222 177.200 175.900 0.130 0.000 1.244 157 Y CA 1.408 59.549 58.100 0.068 0.000 1.558 157 Y CB -0.350 38.122 38.460 0.020 0.000 1.233 157 Y HN 0.216 nan 8.280 nan 0.000 0.547 158 N N 3.567 121.982 118.700 -0.475 0.000 2.681 158 N HA -0.350 4.388 4.740 -0.002 0.000 0.250 158 N C 0.451 175.926 175.510 -0.058 0.000 1.133 158 N CA 0.618 53.431 53.050 -0.394 0.000 0.732 158 N CB -1.075 37.064 38.487 -0.579 0.000 1.107 158 N HN 0.728 nan 8.380 nan 0.000 0.559 159 F N 1.122 121.066 119.950 -0.011 0.000 2.451 159 F HA -0.000 4.525 4.527 -0.003 0.000 0.299 159 F C 2.165 178.214 175.800 0.415 0.000 1.101 159 F CA 1.185 59.339 58.000 0.256 0.000 1.436 159 F CB -0.174 38.926 39.000 0.167 0.000 1.074 159 F HN 0.144 nan 8.300 nan 0.000 0.553 160 E N 1.365 121.217 120.200 -0.580 0.000 2.447 160 E HA -0.060 4.288 4.350 -0.002 0.000 0.195 160 E C 1.395 177.945 176.600 -0.082 0.000 1.028 160 E CA 0.262 56.434 56.400 -0.380 0.000 0.876 160 E CB -0.439 29.041 29.700 -0.366 0.000 0.885 160 E HN 0.433 nan 8.360 nan 0.000 0.500 161 K N 0.822 121.054 120.400 -0.281 0.000 2.097 161 K HA -0.019 4.299 4.320 -0.002 0.000 0.206 161 K C -0.583 175.793 176.600 -0.374 0.000 1.049 161 K CA 1.164 57.138 56.287 -0.521 0.000 0.933 161 K CB -0.969 30.774 32.500 -1.262 0.000 0.717 161 K HN 0.197 nan 8.250 nan 0.000 0.442 162 P HA -0.117 nan 4.420 nan 0.000 0.216 162 P C 1.168 178.358 177.300 -0.184 0.000 1.153 162 P CA 1.215 64.233 63.100 -0.136 0.000 0.848 162 P CB -0.048 31.496 31.700 -0.260 0.000 0.787 163 F N -1.485 118.387 119.950 -0.129 0.000 2.206 163 F HA -0.072 4.453 4.527 -0.002 0.000 0.298 163 F C 2.149 177.882 175.800 -0.111 0.000 1.090 163 F CA 0.733 58.576 58.000 -0.261 0.000 1.323 163 F CB -1.263 37.379 39.000 -0.598 0.000 1.028 163 F HN -0.158 nan 8.300 nan 0.000 0.492 164 L N -0.875 120.361 121.223 0.022 0.000 2.046 164 L HA -0.193 4.145 4.340 -0.002 0.000 0.208 164 L C 2.110 178.922 176.870 -0.095 0.000 1.077 164 L CA 1.719 56.371 54.840 -0.313 0.000 0.747 164 L CB -1.011 40.762 42.059 -0.477 0.000 0.896 164 L HN 0.329 nan 8.230 nan 0.000 0.432 165 W N -0.173 121.055 121.300 -0.119 0.000 2.379 165 W HA -0.160 4.499 4.660 -0.003 0.000 0.307 165 W C 2.244 178.735 176.519 -0.047 0.000 1.200 165 W CA 1.862 59.181 57.345 -0.044 0.000 1.297 165 W CB -0.238 29.271 29.460 0.082 0.000 1.140 165 W HN 0.104 nan 8.180 nan 0.000 0.507 166 L N 0.517 121.806 121.223 0.109 0.000 2.042 166 L HA -0.229 4.110 4.340 -0.002 0.000 0.210 166 L C 2.708 179.518 176.870 -0.100 0.000 1.076 166 L CA 1.526 56.349 54.840 -0.030 0.000 0.749 166 L CB -1.461 40.678 42.059 0.132 0.000 0.893 166 L HN 0.098 nan 8.230 nan 0.000 0.432 167 A N 0.105 122.959 122.820 0.056 0.000 1.940 167 A HA -0.222 4.096 4.320 -0.002 0.000 0.219 167 A C 2.378 179.819 177.584 -0.238 0.000 1.176 167 A CA 1.622 53.642 52.037 -0.029 0.000 0.631 167 A CB -0.466 18.587 19.000 0.090 0.000 0.814 167 A HN 0.336 nan 8.150 nan 0.000 0.446 168 R N -0.506 119.817 120.500 -0.295 0.000 2.066 168 R HA -0.081 4.257 4.340 -0.002 0.000 0.232 168 R C 2.141 178.183 176.300 -0.431 0.000 1.131 168 R CA 1.361 57.247 56.100 -0.356 0.000 0.955 168 R CB -0.207 29.892 30.300 -0.334 0.000 0.851 168 R HN 0.292 nan 8.270 nan 0.000 0.432 169 K N 0.921 120.972 120.400 -0.583 0.000 2.009 169 K HA -0.126 4.193 4.320 -0.002 0.000 0.210 169 K C 2.168 178.510 176.600 -0.429 0.000 1.049 169 K CA 1.371 57.317 56.287 -0.568 0.000 0.929 169 K CB -0.478 31.551 32.500 -0.786 0.000 0.714 169 K HN 0.212 nan 8.250 nan 0.000 0.440 170 L N 0.435 121.371 121.223 -0.478 0.000 2.056 170 L HA -0.090 4.248 4.340 -0.002 0.000 0.207 170 L C 2.391 178.998 176.870 -0.439 0.000 1.078 170 L CA 1.154 55.636 54.840 -0.597 0.000 0.749 170 L CB -0.507 40.838 42.059 -1.189 0.000 0.901 170 L HN 0.079 nan 8.230 nan 0.000 0.433 171 A N -0.200 122.400 122.820 -0.367 0.000 2.168 171 A HA 0.145 4.463 4.320 -0.002 0.000 0.215 171 A C 1.800 179.231 177.584 -0.255 0.000 1.152 171 A CA 0.783 52.675 52.037 -0.242 0.000 0.716 171 A CB -0.770 18.069 19.000 -0.270 0.000 0.794 171 A HN 0.526 nan 8.150 nan 0.000 0.465 172 G N -0.660 107.978 108.800 -0.271 0.000 2.249 172 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.273 172 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.273 172 G C -0.071 174.673 174.900 -0.260 0.000 1.036 172 G CA 0.435 45.397 45.100 -0.230 0.000 0.824 172 G HN 0.593 nan 8.290 nan 0.000 0.504 173 N N -0.146 118.342 118.700 -0.353 0.000 2.540 173 N HA 0.378 5.116 4.740 -0.002 0.000 0.275 173 N C -1.479 173.832 175.510 -0.332 0.000 1.053 173 N CA -1.499 51.306 53.050 -0.408 0.000 0.876 173 N CB 2.267 40.288 38.487 -0.777 0.000 1.284 173 N HN 0.016 nan 8.380 nan 0.000 0.518 174 P HA -0.009 nan 4.420 nan 0.000 0.241 174 P C 0.235 177.483 177.300 -0.086 0.000 1.191 174 P CA 0.796 63.809 63.100 -0.145 0.000 0.771 174 P CB 0.555 32.200 31.700 -0.092 0.000 0.929 175 Q N -0.409 119.359 119.800 -0.053 0.000 2.403 175 Q HA 0.148 4.487 4.340 -0.002 0.000 0.203 175 Q C 0.982 177.087 176.000 0.176 0.000 0.932 175 Q CA -0.320 55.528 55.803 0.075 0.000 0.945 175 Q CB -0.134 28.702 28.738 0.164 0.000 1.045 175 Q HN 0.285 nan 8.270 nan 0.000 0.511 176 L N 2.030 123.270 121.223 0.028 0.000 2.525 176 L HA -0.031 4.308 4.340 -0.002 0.000 0.278 176 L C -0.301 176.575 176.870 0.011 0.000 1.218 176 L CA 0.530 55.434 54.840 0.106 0.000 0.878 176 L CB 0.443 42.419 42.059 -0.137 0.000 1.127 176 L HN 0.055 nan 8.230 nan 0.000 0.492 177 E N 3.945 124.180 120.200 0.058 0.000 2.367 177 E HA 0.321 4.670 4.350 -0.002 0.000 0.273 177 E C -1.179 175.434 176.600 0.021 0.000 0.903 177 E CA -0.658 55.712 56.400 -0.050 0.000 0.764 177 E CB 1.721 31.440 29.700 0.032 0.000 1.252 177 E HN 0.283 nan 8.360 nan 0.000 0.446 178 F N 1.078 121.075 119.950 0.079 0.000 2.484 178 F HA 0.183 4.709 4.527 -0.002 0.000 0.360 178 F C 0.875 176.745 175.800 0.116 0.000 1.101 178 F CA -0.581 57.485 58.000 0.110 0.000 1.251 178 F CB 0.331 39.382 39.000 0.086 0.000 1.132 178 F HN 0.088 nan 8.300 nan 0.000 0.570 179 V N -0.083 120.044 119.914 0.355 0.000 3.074 179 V HA 0.916 5.034 4.120 -0.002 0.000 0.314 179 V C -0.156 176.039 176.094 0.168 0.000 1.117 179 V CA -1.740 60.687 62.300 0.210 0.000 1.014 179 V CB 1.174 33.090 31.823 0.156 0.000 1.057 179 V HN 0.949 nan 8.190 nan 0.000 0.438 180 A N 2.408 125.277 122.820 0.083 0.000 2.524 180 A HA 0.518 4.836 4.320 -0.002 0.000 0.250 180 A C 0.863 178.397 177.584 -0.083 0.000 1.078 180 A CA 0.576 52.621 52.037 0.014 0.000 0.761 180 A CB -0.738 18.258 19.000 -0.006 0.000 1.012 180 A HN 1.820 nan 8.150 nan 0.000 0.500 181 S N 3.351 118.937 115.700 -0.190 0.000 2.573 181 S HA 0.416 4.885 4.470 -0.002 0.000 0.277 181 S C -2.288 172.083 174.600 -0.382 0.000 1.346 181 S CA -0.970 56.886 58.200 -0.574 0.000 1.034 181 S CB -0.372 62.467 63.200 -0.601 0.000 0.879 181 S HN 0.606 nan 8.310 nan 0.000 0.528 182 P HA 0.351 nan 4.420 nan 0.000 0.268 182 P C -1.012 176.190 177.300 -0.164 0.000 1.204 182 P CA -0.295 62.673 63.100 -0.220 0.000 0.768 182 P CB 0.374 31.968 31.700 -0.177 0.000 0.842 183 A N 4.670 127.427 122.820 -0.105 0.000 2.690 183 A HA 0.313 4.631 4.320 -0.002 0.000 0.342 183 A C 0.186 177.736 177.584 -0.056 0.000 1.410 183 A CA -0.631 51.360 52.037 -0.076 0.000 0.958 183 A CB -0.313 18.651 19.000 -0.061 0.000 1.153 183 A HN 0.451 nan 8.150 nan 0.000 0.497 184 L N 1.498 122.689 121.223 -0.052 0.000 2.506 184 L HA 0.060 4.399 4.340 -0.002 0.000 0.281 184 L C 1.273 178.125 176.870 -0.030 0.000 1.228 184 L CA 0.322 55.140 54.840 -0.036 0.000 0.850 184 L CB 0.026 42.067 42.059 -0.030 0.000 1.110 184 L HN 0.759 nan 8.230 nan 0.000 0.496 185 A N 6.075 128.880 122.820 -0.024 0.000 2.548 185 A HA 0.343 4.662 4.320 -0.002 0.000 0.247 185 A C -1.773 175.800 177.584 -0.018 0.000 1.067 185 A CA -0.695 51.331 52.037 -0.020 0.000 0.757 185 A CB -0.812 18.178 19.000 -0.016 0.000 0.996 185 A HN 0.581 nan 8.150 nan 0.000 0.504 186 P HA 0.540 nan 4.420 nan 0.000 0.278 186 P C -2.598 174.693 177.300 -0.014 0.000 1.258 186 P CA -1.300 61.789 63.100 -0.018 0.000 0.811 186 P CB -0.007 31.681 31.700 -0.021 0.000 1.063 187 P HA 0.319 nan 4.420 nan 0.000 0.281 187 P C -0.045 177.251 177.300 -0.007 0.000 1.249 187 P CA -0.329 62.766 63.100 -0.008 0.000 0.810 187 P CB 0.811 32.508 31.700 -0.006 0.000 1.008 198 Q N -0.543 119.111 119.800 -0.243 0.000 2.297 198 Q HA 0.041 4.380 4.340 -0.002 0.000 0.204 198 Q C 1.114 176.964 176.000 -0.251 0.000 0.962 198 Q CA 1.457 57.080 55.803 -0.299 0.000 0.879 198 Q CB -0.356 28.124 28.738 -0.430 0.000 0.947 198 Q HN 0.793 nan 8.270 nan 0.000 0.462 199 Y N 0.451 120.748 120.300 -0.005 0.000 2.461 199 Y HA 0.080 4.629 4.550 -0.001 0.000 0.277 199 Y C 2.146 178.043 175.900 -0.005 0.000 1.182 199 Y CA -0.150 57.946 58.100 -0.006 0.000 1.276 199 Y CB 0.336 38.792 38.460 -0.006 0.000 1.087 199 Y HN 0.148 nan 8.280 nan 0.000 0.519 200 Q N 1.429 121.295 119.800 0.110 0.000 2.172 200 Q HA -0.218 4.120 4.340 -0.002 0.000 0.200 200 Q C 2.095 178.125 176.000 0.049 0.000 0.964 200 Q CA 1.712 57.556 55.803 0.068 0.000 0.855 200 Q CB -0.069 28.691 28.738 0.036 0.000 0.918 200 Q HN 0.580 nan 8.270 nan 0.000 0.444 201 Q N -0.013 119.812 119.800 0.041 0.000 2.084 201 Q HA -0.205 4.134 4.340 -0.002 0.000 0.202 201 Q C 1.898 177.921 176.000 0.038 0.000 0.978 201 Q CA 1.747 57.569 55.803 0.031 0.000 0.844 201 Q CB -0.159 28.591 28.738 0.021 0.000 0.898 201 Q HN 0.593 nan 8.270 nan 0.000 0.426 202 E N -0.800 119.435 120.200 0.058 0.000 2.204 202 E HA -0.181 4.168 4.350 -0.002 0.000 0.195 202 E C 1.768 178.389 176.600 0.033 0.000 0.990 202 E CA 0.830 57.260 56.400 0.049 0.000 0.821 202 E CB 0.137 29.878 29.700 0.069 0.000 0.750 202 E HN 0.390 nan 8.360 nan 0.000 0.477 203 M N 0.320 119.944 119.600 0.039 0.000 2.193 203 M HA -0.074 4.404 4.480 -0.002 0.000 0.265 203 M C 1.906 178.217 176.300 0.018 0.000 1.071 203 M CA 1.246 56.560 55.300 0.024 0.000 1.140 203 M CB -0.554 32.064 32.600 0.030 0.000 1.369 203 M HN 0.128 nan 8.290 nan 0.000 0.423 204 E N 0.368 120.580 120.200 0.020 0.000 2.049 204 E HA -0.270 4.079 4.350 -0.002 0.000 0.198 204 E C 1.959 178.566 176.600 0.011 0.000 1.007 204 E CA 1.811 58.219 56.400 0.014 0.000 0.809 204 E CB -0.118 29.590 29.700 0.014 0.000 0.749 204 E HN 0.627 nan 8.360 nan 0.000 0.450 205 Q N -0.155 119.652 119.800 0.012 0.000 2.269 205 Q HA 0.031 4.369 4.340 -0.002 0.000 0.201 205 Q C 1.969 177.973 176.000 0.007 0.000 0.946 205 Q CA 0.946 56.755 55.803 0.009 0.000 0.877 205 Q CB 0.083 28.827 28.738 0.010 0.000 0.963 205 Q HN 0.147 nan 8.270 nan 0.000 0.472 206 A N 1.891 124.715 122.820 0.006 0.000 1.897 206 A HA -0.155 4.163 4.320 -0.002 0.000 0.215 206 A C 2.395 179.979 177.584 0.000 0.000 1.181 206 A CA 1.910 53.948 52.037 0.002 0.000 0.620 206 A CB -1.181 17.818 19.000 -0.002 0.000 0.821 206 A HN 0.659 nan 8.150 nan 0.000 0.443 207 T N -2.287 112.268 114.554 0.002 0.000 2.881 207 T HA 0.077 4.425 4.350 -0.002 0.000 0.270 207 T C 1.632 176.333 174.700 0.001 0.000 1.068 207 T CA 1.539 63.639 62.100 0.001 0.000 1.131 207 T CB -0.376 68.493 68.868 0.002 0.000 0.871 207 T HN 0.555 nan 8.240 nan 0.000 0.479 208 A N 0.065 122.886 122.820 0.003 0.000 2.218 208 A HA 0.564 4.882 4.320 -0.002 0.000 0.209 208 A C 0.788 178.374 177.584 0.003 0.000 1.168 208 A CA -0.249 51.790 52.037 0.003 0.000 0.804 208 A CB -0.260 18.742 19.000 0.004 0.000 0.834 208 A HN 0.528 nan 8.150 nan 0.000 0.482 209 L N 1.175 122.399 121.223 0.002 0.000 2.287 209 L HA 0.540 4.879 4.340 -0.002 0.000 0.287 209 L C -2.645 174.226 176.870 0.002 0.000 1.022 209 L CA -2.050 52.792 54.840 0.003 0.000 0.814 209 L CB 1.199 43.259 42.059 0.003 0.000 1.217 209 L HN -0.078 nan 8.230 nan 0.000 0.420 210 P HA 0.161 nan 4.420 nan 0.000 0.268 210 P C -0.738 176.563 177.300 0.003 0.000 1.204 210 P CA -0.158 62.944 63.100 0.002 0.000 0.768 210 P CB 0.431 32.133 31.700 0.003 0.000 0.842 211 L N 5.086 126.309 121.223 0.000 0.000 2.485 211 L HA 0.178 4.517 4.340 -0.002 0.000 0.275 211 L C -1.440 175.432 176.870 0.004 0.000 1.207 211 L CA -1.537 53.303 54.840 0.000 0.000 0.855 211 L CB -0.410 41.646 42.059 -0.005 0.000 1.114 211 L HN 0.320 nan 8.230 nan 0.000 0.485 212 P HA 0.071 nan 4.420 nan 0.000 0.274 212 P C -0.802 176.502 177.300 0.006 0.000 1.237 212 P CA -0.263 62.847 63.100 0.016 0.000 0.793 212 P CB 0.510 32.230 31.700 0.034 0.000 0.977 213 D N -0.120 120.283 120.400 0.006 0.000 2.705 213 D HA -0.163 4.476 4.640 -0.002 0.000 0.240 213 D C 0.814 177.105 176.300 -0.015 0.000 1.137 213 D CA 0.754 54.748 54.000 -0.008 0.000 0.677 213 D CB -1.229 39.557 40.800 -0.023 0.000 1.049 213 D HN 0.538 nan 8.370 nan 0.000 0.427 214 E N 0.407 120.601 120.200 -0.009 0.000 2.208 214 E HA -0.110 4.238 4.350 -0.002 0.000 0.193 214 E C 1.211 177.803 176.600 -0.014 0.000 0.988 214 E CA 1.172 57.565 56.400 -0.011 0.000 0.828 214 E CB 0.237 29.933 29.700 -0.007 0.000 0.763 214 E HN 0.204 nan 8.360 nan 0.000 0.478 215 D N -0.300 120.092 120.400 -0.013 0.000 2.389 215 D HA 0.010 4.649 4.640 -0.002 0.000 0.206 215 D C 0.576 176.863 176.300 -0.021 0.000 1.055 215 D CA 0.128 54.119 54.000 -0.015 0.000 0.856 215 D CB 0.145 40.939 40.800 -0.011 0.000 0.957 215 D HN 0.129 nan 8.370 nan 0.000 0.509 216 D N 1.329 121.713 120.400 -0.027 0.000 2.074 216 D HA 0.050 4.688 4.640 -0.002 0.000 0.221 216 D C 1.215 177.490 176.300 -0.041 0.000 0.972 216 D CA 1.194 55.170 54.000 -0.040 0.000 0.901 216 D CB -0.771 39.997 40.800 -0.054 0.000 1.047 216 D HN 0.125 nan 8.370 nan 0.000 0.453 217 A N 0.000 122.793 122.820 -0.046 0.000 2.254 217 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 217 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 217 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 217 A HN 0.000 nan 8.150 nan 0.000 0.486