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 2qq3_1_L DATA FIRST_RESID 2 DATA SEQUENCE SEFVSIAARQ EGAVGIIELA RPDVLNALSR QMVAEIVAAV EAFDRNEKVR DATA SEQUENCE VIVLTGRGRA FAAGADIQEM AKDDPIRLEW LNQFADWDRL SIVKTPMIAA DATA SEQUENCE VNGLALGGGF ELALSCDLIV ASSAAEFGFP EVNLGVMPGA GGTQRLTKLI DATA SEQUENCE GPKRALEWLW TGARMSAKEA EQLGIVNRVV SPELLMEETM RLAGRLAEQP DATA SEQUENCE PLALRLIKEA VQKAVDYPLY EGMQFERKNF YLLFASEDQK EGMAAFLEKR DATA SEQUENCE KPRFQGK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.541 174.600 -0.099 0.000 1.055 2 S CA 0.000 58.171 58.200 -0.048 0.000 1.107 2 S CB 0.000 63.172 63.200 -0.048 0.000 0.593 3 E N 0.907 121.019 120.200 -0.147 0.000 2.022 3 E HA 0.436 4.787 4.350 0.001 0.000 0.190 3 E C -0.302 176.051 176.600 -0.412 0.000 0.973 3 E CA 0.843 57.035 56.400 -0.345 0.000 0.816 3 E CB 0.074 29.495 29.700 -0.464 0.000 0.781 3 E HN 0.482 nan 8.360 nan 0.000 0.456 4 F N -0.851 119.075 119.950 -0.040 0.000 2.411 4 F HA 0.274 4.802 4.527 0.001 0.000 0.324 4 F C 0.965 176.746 175.800 -0.032 0.000 1.086 4 F CA -0.717 57.259 58.000 -0.040 0.000 1.028 4 F CB 1.351 40.323 39.000 -0.046 0.000 1.284 4 F HN -0.176 nan 8.300 nan 0.000 0.501 5 V N -0.885 119.147 119.914 0.198 0.000 3.484 5 V HA 0.034 4.154 4.120 0.001 0.000 0.252 5 V C 0.887 177.018 176.094 0.061 0.000 1.282 5 V CA 0.785 63.140 62.300 0.091 0.000 1.104 5 V CB 0.505 32.362 31.823 0.056 0.000 0.868 5 V HN 0.753 nan 8.190 nan 0.000 0.457 6 S N 0.330 116.059 115.700 0.049 0.000 2.540 6 S HA 0.491 4.962 4.470 0.001 0.000 0.222 6 S C 0.384 174.955 174.600 -0.048 0.000 1.008 6 S CA -0.118 58.078 58.200 -0.006 0.000 0.939 6 S CB 0.340 63.525 63.200 -0.024 0.000 0.865 6 S HN 0.605 nan 8.310 nan 0.000 0.499 7 I N -2.286 118.249 120.570 -0.060 0.000 3.264 7 I HA 0.965 5.136 4.170 0.001 0.000 0.315 7 I C -1.495 174.585 176.117 -0.062 0.000 1.154 7 I CA -1.632 59.590 61.300 -0.131 0.000 0.962 7 I CB 1.914 39.730 38.000 -0.306 0.000 1.265 7 I HN -0.088 nan 8.210 nan 0.000 0.463 8 A N 1.824 124.605 122.820 -0.064 0.000 2.449 8 A HA 0.962 5.283 4.320 0.001 0.000 0.302 8 A C -0.991 176.603 177.584 0.017 0.000 1.048 8 A CA -0.343 51.708 52.037 0.023 0.000 0.708 8 A CB 1.642 20.663 19.000 0.034 0.000 1.274 8 A HN 1.398 nan 8.150 nan 0.000 0.410 9 A N 1.926 124.802 122.820 0.093 0.000 2.414 9 A HA 0.917 5.237 4.320 0.001 0.000 0.306 9 A C -0.306 177.410 177.584 0.220 0.000 1.054 9 A CA -0.636 51.499 52.037 0.163 0.000 0.724 9 A CB 1.209 20.282 19.000 0.122 0.000 1.267 9 A HN 1.453 nan 8.150 nan 0.000 0.418 10 R N 1.009 121.672 120.500 0.272 0.000 2.799 10 R HA 0.740 5.081 4.340 0.001 0.000 0.270 10 R C -1.144 175.278 176.300 0.204 0.000 1.010 10 R CA -0.808 55.420 56.100 0.214 0.000 0.916 10 R CB 1.442 31.808 30.300 0.109 0.000 1.228 10 R HN 0.652 nan 8.270 nan 0.000 0.469 11 Q N 1.308 121.192 119.800 0.141 0.000 2.325 11 Q HA 0.273 4.614 4.340 0.001 0.000 0.270 11 Q C -1.347 174.658 176.000 0.009 0.000 1.020 11 Q CA -0.558 55.269 55.803 0.039 0.000 0.785 11 Q CB 2.112 30.920 28.738 0.116 0.000 1.259 11 Q HN 0.708 nan 8.270 nan 0.000 0.452 12 E N 3.096 123.274 120.200 -0.036 0.000 2.141 12 E HA 0.435 4.786 4.350 0.001 0.000 0.259 12 E C 0.105 176.686 176.600 -0.032 0.000 0.883 12 E CA -0.019 56.368 56.400 -0.022 0.000 0.744 12 E CB 1.511 31.198 29.700 -0.022 0.000 1.150 12 E HN 0.995 nan 8.360 nan 0.000 0.420 13 G N 3.005 111.796 108.800 -0.015 0.000 2.583 13 G HA2 -0.397 3.563 3.960 0.001 0.000 0.292 13 G HA3 -0.397 3.563 3.960 0.001 0.000 0.292 13 G C 0.679 175.563 174.900 -0.026 0.000 1.203 13 G CA 0.047 45.138 45.100 -0.015 0.000 0.987 13 G HN 0.668 nan 8.290 nan 0.000 0.554 14 A N -0.617 122.183 122.820 -0.032 0.000 2.370 14 A HA 0.611 4.932 4.320 0.001 0.000 0.238 14 A C 0.598 178.131 177.584 -0.086 0.000 1.289 14 A CA 1.226 53.238 52.037 -0.042 0.000 0.885 14 A CB -0.076 18.909 19.000 -0.025 0.000 0.961 14 A HN 1.464 nan 8.150 nan 0.000 0.499 15 V N 0.103 119.948 119.914 -0.114 0.000 2.459 15 V HA 0.619 4.740 4.120 0.001 0.000 0.295 15 V C 0.643 176.543 176.094 -0.322 0.000 1.029 15 V CA -0.360 61.834 62.300 -0.176 0.000 0.874 15 V CB 1.516 33.269 31.823 -0.118 0.000 0.985 15 V HN 0.379 nan 8.190 nan 0.000 0.438 16 G N 4.619 113.081 108.800 -0.564 0.000 2.343 16 G HA2 0.722 4.682 3.960 0.001 0.000 0.319 16 G HA3 0.722 4.682 3.960 0.001 0.000 0.319 16 G C -0.867 173.629 174.900 -0.673 0.000 1.126 16 G CA -0.429 43.929 45.100 -1.236 0.000 0.889 16 G HN 0.621 nan 8.290 nan 0.000 0.457 17 I N 2.330 122.690 120.570 -0.350 0.000 2.436 17 I HA 0.383 4.554 4.170 0.001 0.000 0.289 17 I C -0.408 175.781 176.117 0.120 0.000 1.010 17 I CA -0.587 60.678 61.300 -0.058 0.000 1.098 17 I CB 2.142 40.128 38.000 -0.024 0.000 1.266 17 I HN 0.206 nan 8.210 nan 0.000 0.434 18 I N 5.671 126.299 120.570 0.097 0.000 2.378 18 I HA 0.330 4.501 4.170 0.001 0.000 0.291 18 I C -0.199 175.917 176.117 -0.001 0.000 0.992 18 I CA -0.417 60.922 61.300 0.065 0.000 1.154 18 I CB 1.765 39.785 38.000 0.033 0.000 1.315 18 I HN 0.635 nan 8.210 nan 0.000 0.448 19 E N 7.278 127.462 120.200 -0.028 0.000 2.145 19 E HA 0.336 4.687 4.350 0.001 0.000 0.262 19 E C -1.333 175.213 176.600 -0.089 0.000 0.883 19 E CA -0.933 55.441 56.400 -0.043 0.000 0.748 19 E CB 1.283 30.976 29.700 -0.011 0.000 1.140 19 E HN 0.389 nan 8.360 nan 0.000 0.417 20 L N 3.572 124.714 121.223 -0.135 0.000 2.559 20 L HA 0.099 4.440 4.340 0.001 0.000 0.274 20 L C 0.600 177.411 176.870 -0.099 0.000 1.205 20 L CA 0.780 55.527 54.840 -0.155 0.000 0.907 20 L CB 0.803 42.723 42.059 -0.231 0.000 1.153 20 L HN 0.678 nan 8.230 nan 0.000 0.490 21 A N 5.116 127.890 122.820 -0.077 0.000 3.213 21 A HA 0.468 4.789 4.320 0.001 0.000 0.308 21 A C 0.487 178.053 177.584 -0.030 0.000 1.177 21 A CA -0.448 51.564 52.037 -0.042 0.000 1.010 21 A CB -0.330 18.657 19.000 -0.022 0.000 1.092 21 A HN 0.514 nan 8.150 nan 0.000 0.583 22 R N 0.628 121.106 120.500 -0.037 0.000 2.795 22 R HA 0.200 4.541 4.340 0.001 0.000 0.320 22 R C -2.344 173.944 176.300 -0.020 0.000 1.223 22 R CA -1.543 54.543 56.100 -0.023 0.000 1.305 22 R CB 0.508 30.794 30.300 -0.023 0.000 1.318 22 R HN 0.365 nan 8.270 nan 0.000 0.636 23 P HA -0.189 nan 4.420 nan 0.000 0.219 23 P C 0.640 177.936 177.300 -0.007 0.000 1.146 23 P CA 1.214 64.306 63.100 -0.013 0.000 0.808 23 P CB 0.233 31.927 31.700 -0.010 0.000 0.779 24 D N 0.818 121.215 120.400 -0.004 0.000 2.311 24 D HA -0.106 4.535 4.640 0.001 0.000 0.212 24 D C 1.274 177.575 176.300 0.002 0.000 0.972 24 D CA 1.275 55.274 54.000 -0.000 0.000 0.887 24 D CB -0.618 40.183 40.800 0.001 0.000 0.915 24 D HN 0.254 nan 8.370 nan 0.000 0.497 25 V N -2.924 116.990 119.914 0.000 0.000 2.925 25 V HA 0.308 4.428 4.120 0.001 0.000 0.361 25 V C 0.832 176.928 176.094 0.004 0.000 1.361 25 V CA -0.728 61.575 62.300 0.005 0.000 1.184 25 V CB -0.524 31.304 31.823 0.008 0.000 1.245 25 V HN 0.071 nan 8.190 nan 0.000 0.575 26 L N 0.825 122.047 121.223 -0.001 0.000 3.737 26 L HA -0.279 4.061 4.340 0.001 0.000 0.418 26 L C 0.793 177.656 176.870 -0.012 0.000 1.216 26 L CA 0.773 55.611 54.840 -0.003 0.000 0.915 26 L CB -2.020 40.041 42.059 0.004 0.000 1.834 26 L HN 0.799 nan 8.230 nan 0.000 0.943 27 N N -2.348 116.338 118.700 -0.025 0.000 2.735 27 N HA -0.186 4.555 4.740 0.001 0.000 0.248 27 N C 0.624 176.116 175.510 -0.029 0.000 1.083 27 N CA 1.231 54.252 53.050 -0.049 0.000 0.703 27 N CB -0.665 37.760 38.487 -0.102 0.000 1.005 27 N HN 0.702 nan 8.380 nan 0.000 0.550 28 A N 0.496 123.318 122.820 0.004 0.000 2.545 28 A HA 0.186 4.507 4.320 0.001 0.000 0.253 28 A C 0.987 178.594 177.584 0.038 0.000 1.074 28 A CA 0.027 52.085 52.037 0.034 0.000 0.760 28 A CB 0.099 19.124 19.000 0.041 0.000 1.005 28 A HN 0.391 nan 8.150 nan 0.000 0.506 29 L N 3.954 125.220 121.223 0.072 0.000 2.600 29 L HA 0.089 4.430 4.340 0.001 0.000 0.278 29 L C 1.071 178.004 176.870 0.105 0.000 1.139 29 L CA -0.125 54.769 54.840 0.089 0.000 0.933 29 L CB -0.127 42.045 42.059 0.188 0.000 1.266 29 L HN 0.910 nan 8.230 nan 0.000 0.471 30 S N 2.867 118.601 115.700 0.056 0.000 2.687 30 S HA 0.390 4.861 4.470 0.001 0.000 0.283 30 S C 1.069 175.697 174.600 0.047 0.000 1.170 30 S CA -0.875 57.358 58.200 0.054 0.000 1.008 30 S CB 1.680 64.897 63.200 0.029 0.000 1.026 30 S HN 0.580 nan 8.310 nan 0.000 0.541 31 R N 0.230 120.754 120.500 0.041 0.000 2.091 31 R HA -0.156 4.184 4.340 0.001 0.000 0.238 31 R C 2.505 178.801 176.300 -0.006 0.000 1.136 31 R CA 1.855 57.968 56.100 0.021 0.000 0.959 31 R CB -0.536 29.767 30.300 0.006 0.000 0.856 31 R HN 0.837 nan 8.270 nan 0.000 0.437 32 Q N 0.956 120.755 119.800 -0.001 0.000 2.084 32 Q HA -0.170 4.171 4.340 0.001 0.000 0.202 32 Q C 1.980 177.967 176.000 -0.021 0.000 0.978 32 Q CA 1.845 57.645 55.803 -0.004 0.000 0.844 32 Q CB -0.214 28.528 28.738 0.006 0.000 0.898 32 Q HN 0.340 nan 8.270 nan 0.000 0.426 33 M N -0.884 118.698 119.600 -0.030 0.000 2.117 33 M HA -0.135 4.345 4.480 0.001 0.000 0.262 33 M C 1.765 177.992 176.300 -0.121 0.000 1.065 33 M CA 1.491 56.751 55.300 -0.066 0.000 1.114 33 M CB -0.009 32.557 32.600 -0.057 0.000 1.361 33 M HN 0.207 nan 8.290 nan 0.000 0.408 34 V N 0.762 120.599 119.914 -0.129 0.000 2.332 34 V HA -0.281 3.839 4.120 0.001 0.000 0.248 34 V C 2.635 178.594 176.094 -0.225 0.000 1.055 34 V CA 1.980 64.127 62.300 -0.254 0.000 1.038 34 V CB -1.516 30.129 31.823 -0.297 0.000 0.651 34 V HN 0.656 nan 8.190 nan 0.000 0.450 35 A N -0.397 122.345 122.820 -0.129 0.000 1.933 35 A HA -0.232 4.089 4.320 0.001 0.000 0.218 35 A C 2.186 179.735 177.584 -0.058 0.000 1.175 35 A CA 1.828 53.816 52.037 -0.081 0.000 0.628 35 A CB -0.416 18.565 19.000 -0.031 0.000 0.814 35 A HN 0.648 nan 8.150 nan 0.000 0.444 36 E N -0.276 119.888 120.200 -0.059 0.000 2.072 36 E HA -0.133 4.218 4.350 0.001 0.000 0.191 36 E C 1.934 178.370 176.600 -0.273 0.000 0.985 36 E CA 1.143 57.504 56.400 -0.066 0.000 0.801 36 E CB -0.319 29.331 29.700 -0.084 0.000 0.750 36 E HN 0.706 nan 8.360 nan 0.000 0.452 37 I N 1.013 121.422 120.570 -0.268 0.000 2.179 37 I HA -0.264 3.907 4.170 0.001 0.000 0.242 37 I C 2.465 178.466 176.117 -0.193 0.000 1.088 37 I CA 0.891 62.029 61.300 -0.270 0.000 1.357 37 I CB -0.313 37.535 38.000 -0.252 0.000 1.051 37 I HN -0.030 nan 8.210 nan 0.000 0.409 38 V N 1.115 120.928 119.914 -0.168 0.000 2.295 38 V HA -0.319 3.802 4.120 0.001 0.000 0.246 38 V C 2.758 178.820 176.094 -0.053 0.000 1.049 38 V CA 2.077 64.311 62.300 -0.109 0.000 1.024 38 V CB -1.095 30.661 31.823 -0.112 0.000 0.648 38 V HN 0.510 nan 8.190 nan 0.000 0.447 39 A N -0.006 122.800 122.820 -0.023 0.000 1.908 39 A HA -0.182 4.139 4.320 0.001 0.000 0.218 39 A C 2.408 180.013 177.584 0.035 0.000 1.181 39 A CA 2.388 54.451 52.037 0.043 0.000 0.627 39 A CB -0.832 18.257 19.000 0.147 0.000 0.818 39 A HN 0.601 nan 8.150 nan 0.000 0.445 40 A N -0.809 121.989 122.820 -0.037 0.000 1.930 40 A HA 0.062 4.383 4.320 0.001 0.000 0.217 40 A C 2.224 179.736 177.584 -0.119 0.000 1.175 40 A CA 1.661 53.612 52.037 -0.143 0.000 0.627 40 A CB -0.813 17.943 19.000 -0.407 0.000 0.815 40 A HN 0.382 nan 8.150 nan 0.000 0.443 41 V N 0.335 120.235 119.914 -0.023 0.000 2.358 41 V HA -0.250 3.870 4.120 0.001 0.000 0.246 41 V C 2.385 178.531 176.094 0.087 0.000 1.047 41 V CA 2.210 64.560 62.300 0.084 0.000 1.035 41 V CB -0.845 31.000 31.823 0.038 0.000 0.658 41 V HN 0.636 nan 8.190 nan 0.000 0.452 42 E N 0.486 120.705 120.200 0.032 0.000 2.106 42 E HA -0.172 4.178 4.350 0.001 0.000 0.192 42 E C 2.342 178.964 176.600 0.037 0.000 0.984 42 E CA 1.240 57.662 56.400 0.037 0.000 0.806 42 E CB -0.332 29.380 29.700 0.020 0.000 0.750 42 E HN 0.596 nan 8.360 nan 0.000 0.458 43 A N 1.104 123.918 122.820 -0.011 0.000 1.902 43 A HA -0.175 4.146 4.320 0.001 0.000 0.217 43 A C 1.863 179.458 177.584 0.019 0.000 1.181 43 A CA 1.187 53.195 52.037 -0.048 0.000 0.623 43 A CB -0.643 18.266 19.000 -0.151 0.000 0.818 43 A HN 0.147 nan 8.150 nan 0.000 0.443 44 F N 0.218 120.186 119.950 0.030 0.000 2.234 44 F HA -0.066 4.461 4.527 0.001 0.000 0.299 44 F C 2.015 177.825 175.800 0.017 0.000 1.087 44 F CA 1.073 59.086 58.000 0.022 0.000 1.340 44 F CB -0.724 38.285 39.000 0.015 0.000 1.031 44 F HN 0.420 nan 8.300 nan 0.000 0.500 45 D N -0.085 120.439 120.400 0.207 0.000 2.097 45 D HA -0.147 4.494 4.640 0.001 0.000 0.197 45 D C 2.298 178.653 176.300 0.091 0.000 0.984 45 D CA 1.364 55.435 54.000 0.119 0.000 0.826 45 D CB 0.015 40.866 40.800 0.085 0.000 0.973 45 D HN 0.081 nan 8.370 nan 0.000 0.460 46 R N -0.011 120.538 120.500 0.081 0.000 2.081 46 R HA -0.065 4.275 4.340 0.001 0.000 0.235 46 R C 0.717 177.057 176.300 0.066 0.000 1.131 46 R CA 0.631 56.767 56.100 0.059 0.000 0.960 46 R CB -0.699 29.626 30.300 0.042 0.000 0.856 46 R HN 0.176 nan 8.270 nan 0.000 0.436 47 N N 2.486 121.243 118.700 0.096 0.000 2.412 47 N HA -0.091 4.650 4.740 0.001 0.000 0.279 47 N C 0.125 175.683 175.510 0.081 0.000 1.287 47 N CA 0.513 53.623 53.050 0.100 0.000 0.948 47 N CB 0.671 39.257 38.487 0.166 0.000 1.255 47 N HN 0.232 nan 8.380 nan 0.000 0.485 48 E N 2.124 122.356 120.200 0.054 0.000 2.401 48 E HA -0.130 4.221 4.350 0.001 0.000 0.199 48 E C 0.805 177.424 176.600 0.033 0.000 1.023 48 E CA 0.639 57.062 56.400 0.038 0.000 0.859 48 E CB 0.348 30.065 29.700 0.028 0.000 0.780 48 E HN 0.470 nan 8.360 nan 0.000 0.523 49 K N 0.192 120.617 120.400 0.042 0.000 2.305 49 K HA 0.048 4.368 4.320 0.001 0.000 0.199 49 K C 0.450 177.062 176.600 0.019 0.000 1.047 49 K CA 0.282 56.588 56.287 0.031 0.000 0.976 49 K CB 0.365 32.889 32.500 0.040 0.000 0.765 49 K HN -0.044 nan 8.250 nan 0.000 0.474 50 V N 2.686 122.616 119.914 0.027 0.000 2.348 50 V HA 0.217 4.337 4.120 0.001 0.000 0.270 50 V C 1.165 177.245 176.094 -0.023 0.000 1.037 50 V CA -0.223 62.064 62.300 -0.023 0.000 0.872 50 V CB 1.163 32.969 31.823 -0.029 0.000 1.002 50 V HN 0.122 nan 8.190 nan 0.000 0.464 51 R N 2.970 123.446 120.500 -0.040 0.000 2.290 51 R HA 0.325 4.665 4.340 0.001 0.000 0.197 51 R C -0.329 175.946 176.300 -0.042 0.000 0.913 51 R CA 0.319 56.401 56.100 -0.031 0.000 1.040 51 R CB 0.852 31.137 30.300 -0.026 0.000 0.992 51 R HN 0.533 nan 8.270 nan 0.000 0.500 52 V N 1.264 121.135 119.914 -0.072 0.000 2.888 52 V HA 0.394 4.515 4.120 0.001 0.000 0.309 52 V C -0.740 175.279 176.094 -0.125 0.000 1.114 52 V CA -0.817 61.440 62.300 -0.073 0.000 0.940 52 V CB 2.874 34.662 31.823 -0.060 0.000 1.021 52 V HN 0.007 nan 8.190 nan 0.000 0.426 53 I N 3.227 123.744 120.570 -0.088 0.000 2.474 53 I HA 0.632 4.802 4.170 0.001 0.000 0.294 53 I C -0.912 175.174 176.117 -0.051 0.000 1.005 53 I CA -0.939 60.295 61.300 -0.109 0.000 1.113 53 I CB 2.187 40.177 38.000 -0.017 0.000 1.289 53 I HN 0.261 nan 8.210 nan 0.000 0.436 54 V N 6.965 126.845 119.914 -0.057 0.000 2.540 54 V HA 0.480 4.601 4.120 0.001 0.000 0.302 54 V C -0.241 175.879 176.094 0.044 0.000 1.035 54 V CA -0.553 61.748 62.300 0.001 0.000 0.873 54 V CB 2.095 33.910 31.823 -0.013 0.000 0.992 54 V HN 0.460 nan 8.190 nan 0.000 0.428 55 L N 3.927 125.212 121.223 0.103 0.000 2.329 55 L HA 0.836 5.177 4.340 0.001 0.000 0.279 55 L C -0.082 176.939 176.870 0.251 0.000 1.014 55 L CA -0.095 54.831 54.840 0.143 0.000 0.814 55 L CB 2.084 44.256 42.059 0.188 0.000 1.257 55 L HN 0.721 nan 8.230 nan 0.000 0.424 56 T N 1.140 115.790 114.554 0.159 0.000 2.802 56 T HA 0.634 4.984 4.350 0.001 0.000 0.311 56 T C -0.854 173.854 174.700 0.014 0.000 1.405 56 T CA -0.363 61.868 62.100 0.219 0.000 1.016 56 T CB 1.934 70.891 68.868 0.148 0.000 1.352 56 T HN 0.730 nan 8.240 nan 0.000 0.498 57 G N 1.522 110.348 108.800 0.044 0.000 2.388 57 G HA2 0.590 4.551 3.960 0.001 0.000 0.330 57 G HA3 0.590 4.551 3.960 0.001 0.000 0.330 57 G C -0.738 174.154 174.900 -0.013 0.000 1.142 57 G CA -0.650 44.404 45.100 -0.076 0.000 0.908 57 G HN 0.806 nan 8.290 nan 0.000 0.473 58 R N 1.500 121.979 120.500 -0.035 0.000 2.438 58 R HA 0.540 4.881 4.340 0.001 0.000 0.287 58 R C 0.939 177.232 176.300 -0.011 0.000 1.077 58 R CA 1.155 57.246 56.100 -0.015 0.000 1.034 58 R CB 0.300 30.589 30.300 -0.019 0.000 0.993 58 R HN 1.264 nan 8.270 nan 0.000 0.459 59 G N 3.008 111.807 108.800 -0.001 0.000 2.482 59 G HA2 -0.234 3.727 3.960 0.001 0.000 0.214 59 G HA3 -0.234 3.727 3.960 0.001 0.000 0.214 59 G C 0.181 175.082 174.900 0.002 0.000 1.271 59 G CA -0.299 44.800 45.100 -0.001 0.000 0.944 59 G HN 0.548 nan 8.290 nan 0.000 0.568 60 R N 0.438 120.937 120.500 -0.002 0.000 2.119 60 R HA 0.438 4.779 4.340 0.001 0.000 0.222 60 R C 1.361 177.660 176.300 -0.002 0.000 1.088 60 R CA 1.699 57.796 56.100 -0.005 0.000 0.984 60 R CB -0.884 29.411 30.300 -0.009 0.000 0.884 60 R HN 1.382 nan 8.270 nan 0.000 0.447 61 A N -0.330 122.493 122.820 0.006 0.000 2.380 61 A HA 0.450 4.771 4.320 0.001 0.000 0.315 61 A C 0.244 177.868 177.584 0.066 0.000 1.101 61 A CA -0.713 51.339 52.037 0.025 0.000 0.771 61 A CB 0.886 19.892 19.000 0.011 0.000 1.287 61 A HN 0.102 nan 8.150 nan 0.000 0.436 62 F N 1.943 121.860 119.950 -0.055 0.000 2.060 62 F HA 0.343 4.870 4.527 0.001 0.000 0.295 62 F C 0.952 176.753 175.800 0.002 0.000 1.120 62 F CA 1.749 59.733 58.000 -0.025 0.000 1.205 62 F CB 0.120 39.101 39.000 -0.032 0.000 0.986 62 F HN 0.827 nan 8.300 nan 0.000 0.470 63 A N -0.378 122.483 122.820 0.070 0.000 2.483 63 A HA 0.623 4.943 4.320 0.001 0.000 0.298 63 A C -0.736 176.912 177.584 0.106 0.000 1.052 63 A CA -0.143 51.891 52.037 -0.005 0.000 0.978 63 A CB -0.497 18.448 19.000 -0.093 0.000 1.506 63 A HN 0.679 nan 8.150 nan 0.000 0.388 64 A N 2.093 124.949 122.820 0.060 0.000 2.990 64 A HA 0.622 4.942 4.320 0.001 0.000 0.282 64 A C 1.365 178.998 177.584 0.081 0.000 1.688 64 A CA 1.057 53.129 52.037 0.059 0.000 1.391 64 A CB -1.170 17.848 19.000 0.030 0.000 1.112 64 A HN 2.853 nan 8.150 nan 0.000 0.588 65 G N 0.377 109.250 108.800 0.122 0.000 2.693 65 G HA2 0.328 4.288 3.960 0.001 0.000 0.226 65 G HA3 0.328 4.288 3.960 0.001 0.000 0.226 65 G C 0.223 175.214 174.900 0.151 0.000 1.354 65 G CA -0.303 44.885 45.100 0.146 0.000 0.873 65 G HN 2.052 nan 8.290 nan 0.000 0.562 66 A N -0.909 122.004 122.820 0.153 0.000 2.282 66 A HA 0.695 5.016 4.320 0.001 0.000 0.324 66 A C 0.117 177.765 177.584 0.107 0.000 1.119 66 A CA 0.553 52.681 52.037 0.151 0.000 0.880 66 A CB 1.159 20.268 19.000 0.181 0.000 1.294 66 A HN 1.088 nan 8.150 nan 0.000 0.493 67 D N 0.725 121.181 120.400 0.093 0.000 2.338 67 D HA 0.130 4.771 4.640 0.001 0.000 0.255 67 D C 0.786 177.127 176.300 0.068 0.000 1.237 67 D CA -0.291 53.750 54.000 0.067 0.000 0.883 67 D CB 0.356 41.189 40.800 0.054 0.000 1.087 67 D HN 0.257 nan 8.370 nan 0.000 0.485 68 I N 3.409 124.017 120.570 0.062 0.000 2.333 68 I HA -0.195 3.975 4.170 0.001 0.000 0.246 68 I C 2.226 178.372 176.117 0.048 0.000 1.106 68 I CA 0.722 62.058 61.300 0.060 0.000 1.411 68 I CB -1.153 36.882 38.000 0.057 0.000 1.082 68 I HN 0.458 nan 8.210 nan 0.000 0.420 69 Q N 1.998 121.823 119.800 0.041 0.000 2.112 69 Q HA -0.259 4.082 4.340 0.001 0.000 0.206 69 Q C 2.038 178.057 176.000 0.033 0.000 0.987 69 Q CA 2.331 58.154 55.803 0.034 0.000 0.858 69 Q CB -0.382 28.374 28.738 0.029 0.000 0.905 69 Q HN 0.692 nan 8.270 nan 0.000 0.420 70 E N -1.437 118.784 120.200 0.035 0.000 2.418 70 E HA -0.156 4.194 4.350 0.001 0.000 0.197 70 E C 1.715 178.336 176.600 0.035 0.000 1.026 70 E CA 0.929 57.348 56.400 0.032 0.000 0.862 70 E CB -0.135 29.583 29.700 0.031 0.000 0.799 70 E HN 0.500 nan 8.360 nan 0.000 0.518 71 M N -0.240 119.385 119.600 0.042 0.000 2.538 71 M HA 0.268 4.749 4.480 0.001 0.000 0.259 71 M C 2.080 178.407 176.300 0.044 0.000 1.217 71 M CA 0.754 56.082 55.300 0.046 0.000 1.131 71 M CB 0.344 32.980 32.600 0.060 0.000 1.382 71 M HN 0.229 nan 8.290 nan 0.000 0.520 72 A N 1.403 124.247 122.820 0.041 0.000 1.954 72 A HA -0.246 4.074 4.320 0.001 0.000 0.222 72 A C 1.777 179.381 177.584 0.034 0.000 1.199 72 A CA 2.089 54.148 52.037 0.037 0.000 0.657 72 A CB -0.531 18.489 19.000 0.033 0.000 0.823 72 A HN 0.572 nan 8.150 nan 0.000 0.463 73 K N -0.341 120.078 120.400 0.032 0.000 2.455 73 K HA 0.148 4.468 4.320 0.001 0.000 0.206 73 K C -0.878 175.742 176.600 0.033 0.000 1.027 73 K CA -0.326 55.978 56.287 0.030 0.000 1.113 73 K CB 0.354 32.870 32.500 0.026 0.000 0.850 73 K HN 0.374 nan 8.250 nan 0.000 0.503 74 D N 2.727 123.149 120.400 0.037 0.000 2.368 74 D HA 0.004 4.645 4.640 0.001 0.000 0.240 74 D C -0.113 176.212 176.300 0.042 0.000 1.169 74 D CA 0.459 54.484 54.000 0.041 0.000 0.906 74 D CB 0.931 41.757 40.800 0.043 0.000 1.187 74 D HN 0.274 nan 8.370 nan 0.000 0.435 75 D N -1.888 118.539 120.400 0.046 0.000 2.477 75 D HA 0.371 5.012 4.640 0.001 0.000 0.234 75 D C -2.316 174.011 176.300 0.045 0.000 1.048 75 D CA -1.424 52.602 54.000 0.043 0.000 0.959 75 D CB 1.556 42.383 40.800 0.045 0.000 1.408 75 D HN -0.094 nan 8.370 nan 0.000 0.496 76 P HA -0.129 nan 4.420 nan 0.000 0.216 76 P C 1.229 178.536 177.300 0.013 0.000 1.150 76 P CA 0.798 63.910 63.100 0.021 0.000 0.837 76 P CB 0.084 31.788 31.700 0.008 0.000 0.786 77 I N -0.682 119.908 120.570 0.033 0.000 2.202 77 I HA -0.171 3.999 4.170 0.001 0.000 0.242 77 I C 2.530 178.731 176.117 0.140 0.000 1.091 77 I CA 1.429 62.761 61.300 0.054 0.000 1.368 77 I CB -1.417 36.656 38.000 0.121 0.000 1.058 77 I HN 0.008 nan 8.210 nan 0.000 0.410 78 R N 1.244 121.832 120.500 0.145 0.000 2.083 78 R HA -0.164 4.177 4.340 0.001 0.000 0.237 78 R C 2.403 178.785 176.300 0.137 0.000 1.137 78 R CA 1.419 57.620 56.100 0.168 0.000 0.951 78 R CB -0.255 30.107 30.300 0.104 0.000 0.851 78 R HN 0.296 nan 8.270 nan 0.000 0.434 79 L N 0.558 121.827 121.223 0.077 0.000 2.083 79 L HA -0.161 4.179 4.340 0.001 0.000 0.209 79 L C 2.606 179.498 176.870 0.036 0.000 1.083 79 L CA 1.430 56.300 54.840 0.051 0.000 0.752 79 L CB -0.495 41.596 42.059 0.053 0.000 0.899 79 L HN 0.273 nan 8.230 nan 0.000 0.433 80 E N 0.046 120.235 120.200 -0.018 0.000 2.051 80 E HA -0.238 4.112 4.350 0.001 0.000 0.192 80 E C 2.028 178.558 176.600 -0.116 0.000 0.991 80 E CA 1.749 58.072 56.400 -0.129 0.000 0.799 80 E CB -0.401 29.122 29.700 -0.295 0.000 0.748 80 E HN 0.400 nan 8.360 nan 0.000 0.449 81 W N 0.369 121.681 121.300 0.019 0.000 2.388 81 W HA 0.008 4.668 4.660 0.001 0.000 0.294 81 W C 2.314 178.838 176.519 0.008 0.000 1.212 81 W CA 0.392 57.745 57.345 0.014 0.000 1.271 81 W CB -0.219 29.247 29.460 0.010 0.000 1.126 81 W HN 0.137 nan 8.180 nan 0.000 0.535 82 L N 1.005 122.362 121.223 0.223 0.000 2.017 82 L HA -0.232 4.108 4.340 0.001 0.000 0.208 82 L C 1.059 177.973 176.870 0.072 0.000 1.073 82 L CA 1.537 56.447 54.840 0.115 0.000 0.745 82 L CB -0.545 41.546 42.059 0.055 0.000 0.894 82 L HN 0.103 nan 8.230 nan 0.000 0.432 83 N N 0.446 119.177 118.700 0.051 0.000 2.714 83 N HA -0.276 4.465 4.740 0.001 0.000 0.253 83 N C 1.094 176.606 175.510 0.003 0.000 1.024 83 N CA 1.058 54.137 53.050 0.049 0.000 0.726 83 N CB -0.745 37.789 38.487 0.079 0.000 0.908 83 N HN 0.687 nan 8.380 nan 0.000 0.542 84 Q N -1.299 118.419 119.800 -0.136 0.000 2.226 84 Q HA -0.153 4.188 4.340 0.001 0.000 0.204 84 Q C 0.980 176.885 176.000 -0.158 0.000 0.975 84 Q CA 1.467 57.140 55.803 -0.218 0.000 0.866 84 Q CB -0.386 28.115 28.738 -0.394 0.000 0.915 84 Q HN 0.506 nan 8.270 nan 0.000 0.440 85 F N 1.057 121.122 119.950 0.192 0.000 2.771 85 F HA 0.223 4.751 4.527 0.001 0.000 0.299 85 F C 2.253 178.198 175.800 0.242 0.000 1.177 85 F CA 0.368 58.524 58.000 0.259 0.000 1.450 85 F CB -0.345 38.699 39.000 0.073 0.000 1.114 85 F HN 0.206 nan 8.300 nan 0.000 0.587 86 A N -0.189 122.783 122.820 0.254 0.000 2.015 86 A HA -0.154 4.167 4.320 0.001 0.000 0.219 86 A C 2.022 179.705 177.584 0.166 0.000 1.163 86 A CA 1.693 53.839 52.037 0.182 0.000 0.646 86 A CB -0.508 18.561 19.000 0.115 0.000 0.806 86 A HN 0.187 nan 8.150 nan 0.000 0.448 87 D N -1.140 119.353 120.400 0.154 0.000 2.144 87 D HA -0.135 4.506 4.640 0.001 0.000 0.200 87 D C 1.565 177.893 176.300 0.046 0.000 0.978 87 D CA 0.926 54.954 54.000 0.047 0.000 0.833 87 D CB -0.314 40.453 40.800 -0.055 0.000 0.961 87 D HN 0.713 nan 8.370 nan 0.000 0.470 88 W N 1.608 122.974 121.300 0.110 0.000 2.388 88 W HA -0.061 4.599 4.660 0.001 0.000 0.294 88 W C 2.025 178.598 176.519 0.090 0.000 1.212 88 W CA 0.499 57.917 57.345 0.122 0.000 1.271 88 W CB -0.243 29.332 29.460 0.192 0.000 1.126 88 W HN -0.081 nan 8.180 nan 0.000 0.535 89 D N -0.188 120.394 120.400 0.303 0.000 2.144 89 D HA -0.135 4.505 4.640 0.001 0.000 0.199 89 D C 2.019 178.392 176.300 0.123 0.000 0.984 89 D CA 1.200 55.310 54.000 0.183 0.000 0.834 89 D CB -0.454 40.434 40.800 0.147 0.000 0.955 89 D HN 0.231 nan 8.370 nan 0.000 0.465 90 R N 0.185 120.745 120.500 0.100 0.000 2.096 90 R HA -0.027 4.313 4.340 0.001 0.000 0.235 90 R C 2.546 178.876 176.300 0.049 0.000 1.127 90 R CA 0.546 56.681 56.100 0.059 0.000 0.968 90 R CB -0.269 30.052 30.300 0.034 0.000 0.861 90 R HN 0.216 nan 8.270 nan 0.000 0.440 91 L N 0.077 121.329 121.223 0.048 0.000 2.083 91 L HA -0.170 4.171 4.340 0.001 0.000 0.209 91 L C 2.283 179.196 176.870 0.073 0.000 1.083 91 L CA 1.132 55.996 54.840 0.040 0.000 0.752 91 L CB -0.331 41.738 42.059 0.017 0.000 0.899 91 L HN 0.174 nan 8.230 nan 0.000 0.433 92 S N 0.525 116.286 115.700 0.102 0.000 2.383 92 S HA -0.161 4.309 4.470 0.001 0.000 0.229 92 S C 1.736 176.371 174.600 0.059 0.000 1.030 92 S CA 1.635 59.888 58.200 0.088 0.000 1.002 92 S CB -0.301 62.957 63.200 0.096 0.000 0.829 92 S HN 0.565 nan 8.310 nan 0.000 0.467 93 I N -0.942 119.661 120.570 0.055 0.000 3.793 93 I HA 0.234 4.405 4.170 0.001 0.000 0.315 93 I C 0.018 176.160 176.117 0.041 0.000 1.275 93 I CA -0.259 61.067 61.300 0.044 0.000 1.214 93 I CB -0.263 37.764 38.000 0.044 0.000 1.018 93 I HN -0.129 nan 8.210 nan 0.000 0.439 94 V N 3.034 122.974 119.914 0.043 0.000 2.540 94 V HA -0.046 4.075 4.120 0.001 0.000 0.297 94 V C 1.331 177.447 176.094 0.038 0.000 1.024 94 V CA 0.637 62.962 62.300 0.042 0.000 1.105 94 V CB 0.580 32.430 31.823 0.045 0.000 0.938 94 V HN 0.427 nan 8.190 nan 0.000 0.482 95 K N 2.027 122.449 120.400 0.037 0.000 2.400 95 K HA 0.070 4.390 4.320 0.001 0.000 0.194 95 K C 0.734 177.349 176.600 0.025 0.000 1.033 95 K CA 0.160 56.466 56.287 0.031 0.000 1.021 95 K CB 0.149 32.668 32.500 0.033 0.000 0.808 95 K HN 0.671 nan 8.250 nan 0.000 0.505 96 T N 3.384 117.956 114.554 0.030 0.000 2.919 96 T HA 0.129 4.479 4.350 0.001 0.000 0.302 96 T C -2.526 172.183 174.700 0.016 0.000 1.031 96 T CA -1.286 60.827 62.100 0.022 0.000 1.127 96 T CB 1.049 69.937 68.868 0.033 0.000 0.952 96 T HN -0.111 nan 8.240 nan 0.000 0.540 97 P HA 0.158 nan 4.420 nan 0.000 0.265 97 P C -0.670 176.632 177.300 0.003 0.000 1.193 97 P CA 0.318 63.417 63.100 -0.001 0.000 0.765 97 P CB 0.334 32.026 31.700 -0.013 0.000 0.823 98 M N 3.572 123.179 119.600 0.012 0.000 2.326 98 M HA 0.465 4.945 4.480 0.001 0.000 0.306 98 M C -0.800 175.514 176.300 0.024 0.000 1.054 98 M CA -0.575 54.739 55.300 0.023 0.000 0.922 98 M CB 2.029 34.654 32.600 0.042 0.000 1.632 98 M HN 0.076 nan 8.290 nan 0.000 0.436 99 I N 2.091 122.676 120.570 0.026 0.000 2.509 99 I HA 0.651 4.822 4.170 0.001 0.000 0.293 99 I C -0.233 175.918 176.117 0.058 0.000 1.020 99 I CA -0.794 60.522 61.300 0.027 0.000 1.088 99 I CB 1.791 39.797 38.000 0.010 0.000 1.267 99 I HN 0.771 nan 8.210 nan 0.000 0.430 100 A N 4.865 127.716 122.820 0.051 0.000 2.260 100 A HA 0.785 5.105 4.320 0.001 0.000 0.314 100 A C 0.034 177.626 177.584 0.013 0.000 1.257 100 A CA -0.548 51.533 52.037 0.074 0.000 0.871 100 A CB 0.839 19.842 19.000 0.005 0.000 1.166 100 A HN 0.823 nan 8.150 nan 0.000 0.522 101 A N 3.203 126.073 122.820 0.083 0.000 2.582 101 A HA 0.540 4.860 4.320 0.001 0.000 0.336 101 A C -0.244 177.363 177.584 0.038 0.000 1.445 101 A CA -0.344 51.722 52.037 0.048 0.000 0.997 101 A CB -0.164 18.881 19.000 0.075 0.000 1.148 101 A HN 0.874 nan 8.150 nan 0.000 0.514 102 V N 4.931 124.763 119.914 -0.136 0.000 2.370 102 V HA 0.022 4.143 4.120 0.001 0.000 0.257 102 V C 1.171 177.212 176.094 -0.089 0.000 1.064 102 V CA -0.087 62.054 62.300 -0.266 0.000 0.975 102 V CB -0.156 31.436 31.823 -0.386 0.000 1.067 102 V HN 0.994 nan 8.190 nan 0.000 0.485 103 N N 4.292 123.013 118.700 0.036 0.000 2.290 103 N HA 0.046 4.787 4.740 0.001 0.000 0.179 103 N C 0.900 176.385 175.510 -0.042 0.000 1.016 103 N CA 1.186 54.243 53.050 0.012 0.000 0.871 103 N CB 0.617 39.138 38.487 0.057 0.000 0.987 103 N HN 0.581 nan 8.380 nan 0.000 0.431 104 G N 0.657 109.431 108.800 -0.044 0.000 3.382 104 G HA2 0.454 4.414 3.960 0.001 0.000 0.183 104 G HA3 0.454 4.414 3.960 0.001 0.000 0.183 104 G C -0.904 173.883 174.900 -0.189 0.000 1.246 104 G CA -0.602 44.438 45.100 -0.100 0.000 0.828 104 G HN 0.070 nan 8.290 nan 0.000 0.728 105 L N 1.664 122.812 121.223 -0.125 0.000 2.367 105 L HA 0.542 4.883 4.340 0.001 0.000 0.275 105 L C 0.148 176.957 176.870 -0.101 0.000 1.129 105 L CA -0.354 54.386 54.840 -0.167 0.000 0.839 105 L CB 1.454 43.461 42.059 -0.087 0.000 1.133 105 L HN 0.473 nan 8.230 nan 0.000 0.453 106 A N 6.496 129.171 122.820 -0.241 0.000 2.763 106 A HA 0.657 4.977 4.320 0.001 0.000 0.325 106 A C -0.703 176.830 177.584 -0.084 0.000 1.209 106 A CA -0.425 51.585 52.037 -0.046 0.000 0.764 106 A CB 0.246 19.133 19.000 -0.188 0.000 1.120 106 A HN 0.605 nan 8.150 nan 0.000 0.463 107 L N 1.367 122.610 121.223 0.033 0.000 2.342 107 L HA 0.792 5.133 4.340 0.001 0.000 0.271 107 L C 1.340 178.312 176.870 0.171 0.000 1.008 107 L CA -0.161 54.702 54.840 0.038 0.000 0.818 107 L CB 1.594 43.670 42.059 0.029 0.000 1.296 107 L HN 0.930 nan 8.230 nan 0.000 0.427 108 G N 1.732 110.664 108.800 0.219 0.000 2.660 108 G HA2 -0.353 3.607 3.960 0.001 0.000 0.321 108 G HA3 -0.353 3.607 3.960 0.001 0.000 0.321 108 G C 0.926 176.064 174.900 0.397 0.000 1.246 108 G CA 0.500 45.830 45.100 0.383 0.000 1.000 108 G HN 1.034 nan 8.290 nan 0.000 0.550 109 G N 0.454 109.443 108.800 0.315 0.000 2.462 109 G HA2 0.175 4.135 3.960 0.001 0.000 0.220 109 G HA3 0.175 4.135 3.960 0.001 0.000 0.220 109 G C 1.829 177.015 174.900 0.476 0.000 1.121 109 G CA 1.967 47.273 45.100 0.343 0.000 0.758 109 G HN 1.744 nan 8.290 nan 0.000 0.559 110 G N 0.197 109.237 108.800 0.399 0.000 2.408 110 G HA2 -0.175 3.785 3.960 0.001 0.000 0.217 110 G HA3 -0.175 3.785 3.960 0.001 0.000 0.217 110 G C 1.572 176.825 174.900 0.589 0.000 1.150 110 G CA 0.769 46.144 45.100 0.458 0.000 0.776 110 G HN 0.290 nan 8.290 nan 0.000 0.542 111 F N 1.801 121.886 119.950 0.226 0.000 2.206 111 F HA 0.093 4.621 4.527 0.001 0.000 0.298 111 F C 2.461 178.386 175.800 0.209 0.000 1.090 111 F CA 1.108 59.170 58.000 0.104 0.000 1.323 111 F CB -0.505 38.273 39.000 -0.371 0.000 1.028 111 F HN 0.302 nan 8.300 nan 0.000 0.492 112 E N -0.136 120.313 120.200 0.415 0.000 2.106 112 E HA -0.219 4.132 4.350 0.001 0.000 0.192 112 E C 2.112 178.998 176.600 0.476 0.000 0.984 112 E CA 1.129 57.688 56.400 0.265 0.000 0.806 112 E CB -0.381 29.310 29.700 -0.015 0.000 0.750 112 E HN 0.287 nan 8.360 nan 0.000 0.458 113 L N 0.962 122.594 121.223 0.683 0.000 2.046 113 L HA -0.107 4.234 4.340 0.001 0.000 0.208 113 L C 2.170 179.327 176.870 0.479 0.000 1.077 113 L CA 1.955 57.175 54.840 0.634 0.000 0.747 113 L CB -0.571 41.805 42.059 0.527 0.000 0.896 113 L HN 0.032 nan 8.230 nan 0.000 0.432 114 A N -0.697 122.409 122.820 0.477 0.000 1.930 114 A HA -0.112 4.208 4.320 0.001 0.000 0.217 114 A C 2.222 179.907 177.584 0.168 0.000 1.175 114 A CA 1.703 53.886 52.037 0.244 0.000 0.627 114 A CB -0.831 18.233 19.000 0.106 0.000 0.815 114 A HN 0.487 nan 8.150 nan 0.000 0.443 115 L N -0.199 121.127 121.223 0.171 0.000 2.275 115 L HA -0.098 4.243 4.340 0.001 0.000 0.215 115 L C 2.429 179.345 176.870 0.077 0.000 1.119 115 L CA 1.022 55.891 54.840 0.048 0.000 0.790 115 L CB -0.226 41.789 42.059 -0.073 0.000 0.919 115 L HN 0.287 nan 8.230 nan 0.000 0.443 116 S N -1.357 114.442 115.700 0.164 0.000 2.453 116 S HA -0.030 4.440 4.470 0.001 0.000 0.231 116 S C 1.022 175.691 174.600 0.114 0.000 1.005 116 S CA 0.051 58.349 58.200 0.164 0.000 0.949 116 S CB -0.209 63.149 63.200 0.263 0.000 0.774 116 S HN 0.369 nan 8.310 nan 0.000 0.510 117 C N 2.459 121.824 119.300 0.108 0.000 2.580 117 C HA 0.201 4.661 4.460 0.001 0.000 0.371 117 C C 1.741 176.754 174.990 0.038 0.000 1.308 117 C CA -0.819 58.243 59.018 0.075 0.000 2.428 117 C CB 0.280 28.069 27.740 0.083 0.000 2.529 117 C HN 0.491 nan 8.230 nan 0.000 0.657 118 D N 0.103 120.518 120.400 0.025 0.000 2.194 118 D HA 0.089 4.729 4.640 0.001 0.000 0.204 118 D C 0.165 176.462 176.300 -0.005 0.000 0.964 118 D CA 1.301 55.305 54.000 0.007 0.000 0.846 118 D CB 0.184 40.986 40.800 0.004 0.000 0.962 118 D HN 0.419 nan 8.370 nan 0.000 0.490 119 L N 0.251 121.472 121.223 -0.004 0.000 2.393 119 L HA 0.499 4.840 4.340 0.001 0.000 0.260 119 L C -0.817 176.042 176.870 -0.019 0.000 1.002 119 L CA -0.737 54.094 54.840 -0.016 0.000 0.818 119 L CB 3.012 45.062 42.059 -0.014 0.000 1.369 119 L HN -0.289 nan 8.230 nan 0.000 0.412 120 I N 2.011 122.559 120.570 -0.037 0.000 2.499 120 I HA 0.437 4.608 4.170 0.001 0.000 0.288 120 I C -0.953 175.142 176.117 -0.036 0.000 1.048 120 I CA -0.786 60.486 61.300 -0.047 0.000 1.062 120 I CB 2.365 40.310 38.000 -0.092 0.000 1.238 120 I HN 0.136 nan 8.210 nan 0.000 0.426 121 V N 5.370 125.269 119.914 -0.024 0.000 2.409 121 V HA 0.753 4.874 4.120 0.001 0.000 0.291 121 V C 0.105 176.195 176.094 -0.007 0.000 1.020 121 V CA -0.362 61.931 62.300 -0.012 0.000 0.848 121 V CB 1.527 33.345 31.823 -0.007 0.000 0.990 121 V HN 0.833 nan 8.190 nan 0.000 0.430 122 A N 3.508 126.334 122.820 0.011 0.000 2.374 122 A HA 0.823 5.144 4.320 0.001 0.000 0.317 122 A C -0.006 177.570 177.584 -0.012 0.000 1.094 122 A CA -0.481 51.565 52.037 0.016 0.000 0.765 122 A CB 1.841 20.921 19.000 0.132 0.000 1.268 122 A HN 0.781 nan 8.150 nan 0.000 0.438 123 S N 0.601 116.275 115.700 -0.043 0.000 2.593 123 S HA 0.205 4.676 4.470 0.001 0.000 0.269 123 S C 1.247 175.816 174.600 -0.052 0.000 1.334 123 S CA 0.227 58.401 58.200 -0.043 0.000 1.015 123 S CB 0.621 63.791 63.200 -0.052 0.000 0.912 123 S HN 0.733 nan 8.310 nan 0.000 0.541 124 S N 2.679 118.356 115.700 -0.038 0.000 2.442 124 S HA -0.013 4.457 4.470 0.001 0.000 0.236 124 S C 1.707 176.273 174.600 -0.057 0.000 1.007 124 S CA 0.961 59.139 58.200 -0.036 0.000 0.965 124 S CB -0.378 62.808 63.200 -0.024 0.000 0.773 124 S HN 0.813 nan 8.310 nan 0.000 0.504 125 A N 0.723 123.501 122.820 -0.071 0.000 2.275 125 A HA 0.633 4.953 4.320 0.001 0.000 0.212 125 A C 0.994 178.488 177.584 -0.149 0.000 1.201 125 A CA 0.166 52.151 52.037 -0.087 0.000 0.843 125 A CB -0.256 18.704 19.000 -0.066 0.000 0.873 125 A HN 0.429 nan 8.150 nan 0.000 0.492 126 A N 0.292 122.991 122.820 -0.201 0.000 2.462 126 A HA 0.497 4.818 4.320 0.001 0.000 0.243 126 A C 0.022 177.297 177.584 -0.514 0.000 1.076 126 A CA 0.110 51.913 52.037 -0.390 0.000 0.773 126 A CB 0.105 18.837 19.000 -0.447 0.000 1.010 126 A HN 0.498 nan 8.150 nan 0.000 0.493 127 E N 0.213 119.988 120.200 -0.709 0.000 2.292 127 E HA 0.552 4.903 4.350 0.001 0.000 0.272 127 E C -1.682 174.348 176.600 -0.950 0.000 0.881 127 E CA -0.249 55.775 56.400 -0.627 0.000 0.754 127 E CB 1.812 31.324 29.700 -0.314 0.000 1.201 127 E HN 0.552 nan 8.360 nan 0.000 0.425 128 F N 0.499 120.123 119.950 -0.543 0.000 2.556 128 F HA 0.857 5.385 4.527 0.001 0.000 0.327 128 F C 0.784 176.142 175.800 -0.736 0.000 1.059 128 F CA -0.437 56.981 58.000 -0.969 0.000 0.953 128 F CB 2.421 40.428 39.000 -1.655 0.000 1.227 128 F HN 0.540 nan 8.300 nan 0.000 0.478 129 G N 0.202 108.680 108.800 -0.536 0.000 2.338 129 G HA2 0.462 4.422 3.960 0.001 0.000 0.295 129 G HA3 0.462 4.422 3.960 0.001 0.000 0.295 129 G C -2.405 172.414 174.900 -0.135 0.000 1.461 129 G CA -0.853 44.156 45.100 -0.151 0.000 0.817 129 G HN 0.266 nan 8.290 nan 0.000 0.556 130 F N 1.644 121.785 119.950 0.319 0.000 2.564 130 F HA 0.412 4.940 4.527 0.001 0.000 0.368 130 F C -1.456 174.459 175.800 0.192 0.000 1.127 130 F CA -2.274 55.875 58.000 0.248 0.000 1.170 130 F CB 2.552 41.677 39.000 0.208 0.000 1.397 130 F HN 0.237 nan 8.300 nan 0.000 0.493 131 P HA -0.028 nan 4.420 nan 0.000 0.245 131 P C 0.808 178.221 177.300 0.188 0.000 1.212 131 P CA 0.657 63.885 63.100 0.213 0.000 0.774 131 P CB 0.468 32.262 31.700 0.155 0.000 0.999 132 E N 0.453 120.781 120.200 0.214 0.000 2.086 132 E HA -0.179 4.172 4.350 0.001 0.000 0.200 132 E C 2.027 178.698 176.600 0.119 0.000 1.012 132 E CA 1.285 57.775 56.400 0.151 0.000 0.812 132 E CB -1.435 28.343 29.700 0.130 0.000 0.743 132 E HN 0.039 nan 8.360 nan 0.000 0.453 133 V N 1.521 121.516 119.914 0.134 0.000 2.453 133 V HA -0.276 3.845 4.120 0.001 0.000 0.252 133 V C 1.220 177.364 176.094 0.083 0.000 1.068 133 V CA 1.989 64.356 62.300 0.110 0.000 1.070 133 V CB -0.344 31.568 31.823 0.148 0.000 0.664 133 V HN 0.322 nan 8.190 nan 0.000 0.461 134 N N -0.135 118.622 118.700 0.094 0.000 2.515 134 N HA 0.065 4.806 4.740 0.001 0.000 0.185 134 N C 1.268 176.813 175.510 0.060 0.000 1.109 134 N CA 0.875 53.968 53.050 0.071 0.000 0.903 134 N CB 0.036 38.570 38.487 0.078 0.000 0.969 134 N HN 0.482 nan 8.380 nan 0.000 0.450 135 L N -0.840 120.423 121.223 0.067 0.000 2.667 135 L HA 0.258 4.599 4.340 0.001 0.000 0.232 135 L C 1.106 178.004 176.870 0.047 0.000 1.138 135 L CA -0.018 54.857 54.840 0.058 0.000 0.921 135 L CB 0.127 42.227 42.059 0.069 0.000 1.180 135 L HN 0.110 nan 8.230 nan 0.000 0.487 136 G N 0.598 109.424 108.800 0.043 0.000 2.157 136 G HA2 -0.259 3.702 3.960 0.001 0.000 0.248 136 G HA3 -0.259 3.702 3.960 0.001 0.000 0.248 136 G C 0.260 175.180 174.900 0.034 0.000 0.979 136 G CA 0.317 45.435 45.100 0.031 0.000 0.650 136 G HN 0.249 nan 8.290 nan 0.000 0.529 137 V N -2.880 117.062 119.914 0.046 0.000 4.781 137 V HA 0.988 5.108 4.120 0.001 0.000 0.288 137 V C 0.306 176.424 176.094 0.040 0.000 1.442 137 V CA -0.095 62.230 62.300 0.041 0.000 0.846 137 V CB 1.607 33.459 31.823 0.050 0.000 1.330 137 V HN 1.240 nan 8.190 nan 0.000 0.450 138 M N -1.901 117.710 119.600 0.018 0.000 2.773 138 M HA 0.749 5.229 4.480 0.001 0.000 0.270 138 M C -3.277 172.977 176.300 -0.076 0.000 1.238 138 M CA -1.606 53.682 55.300 -0.019 0.000 0.832 138 M CB 1.537 34.110 32.600 -0.044 0.000 1.672 138 M HN 0.337 nan 8.290 nan 0.000 0.480 139 P HA 0.305 nan 4.420 nan 0.000 0.271 139 P C 0.152 177.245 177.300 -0.345 0.000 1.216 139 P CA 0.145 63.077 63.100 -0.281 0.000 0.776 139 P CB 0.730 32.051 31.700 -0.631 0.000 0.881 140 G N 1.248 109.798 108.800 -0.416 0.000 3.342 140 G HA2 0.310 4.271 3.960 0.001 0.000 0.252 140 G HA3 0.310 4.271 3.960 0.001 0.000 0.252 140 G C 0.524 174.613 174.900 -1.351 0.000 1.011 140 G CA 0.143 44.778 45.100 -0.776 0.000 0.869 140 G HN 0.570 nan 8.290 nan 0.000 0.514 141 A N 0.103 122.371 122.820 -0.920 0.000 2.827 141 A HA 0.584 4.905 4.320 0.001 0.000 0.300 141 A C 1.563 178.780 177.584 -0.611 0.000 1.237 141 A CA 0.665 52.113 52.037 -0.982 0.000 0.964 141 A CB -0.603 17.405 19.000 -1.653 0.000 1.143 141 A HN 1.400 nan 8.150 nan 0.000 0.554 142 G N -1.296 107.211 108.800 -0.489 0.000 2.176 142 G HA2 -0.220 3.741 3.960 0.001 0.000 0.253 142 G HA3 -0.220 3.741 3.960 0.001 0.000 0.253 142 G C 1.358 176.059 174.900 -0.331 0.000 0.979 142 G CA 0.626 45.532 45.100 -0.324 0.000 0.641 142 G HN 1.374 nan 8.290 nan 0.000 0.530 143 G N 0.631 109.167 108.800 -0.440 0.000 2.476 143 G HA2 -0.066 3.895 3.960 0.001 0.000 0.218 143 G HA3 -0.066 3.895 3.960 0.001 0.000 0.218 143 G C 2.003 176.512 174.900 -0.651 0.000 1.164 143 G CA 2.820 47.549 45.100 -0.618 0.000 0.768 143 G HN 1.568 nan 8.290 nan 0.000 0.560 144 T N -1.748 112.464 114.554 -0.569 0.000 2.867 144 T HA -0.074 4.277 4.350 0.001 0.000 0.268 144 T C 2.225 176.762 174.700 -0.271 0.000 1.057 144 T CA 1.623 63.484 62.100 -0.399 0.000 1.136 144 T CB -0.133 68.546 68.868 -0.314 0.000 0.874 144 T HN 0.230 nan 8.240 nan 0.000 0.466 145 Q N 1.315 120.964 119.800 -0.252 0.000 2.008 145 Q HA 0.138 4.479 4.340 0.001 0.000 0.196 145 Q C 2.711 178.618 176.000 -0.154 0.000 0.973 145 Q CA 1.209 56.904 55.803 -0.180 0.000 0.826 145 Q CB -0.430 28.211 28.738 -0.162 0.000 0.894 145 Q HN 0.588 nan 8.270 nan 0.000 0.439 146 R N 0.361 120.763 120.500 -0.164 0.000 2.081 146 R HA -0.116 4.224 4.340 0.001 0.000 0.235 146 R C 2.381 178.597 176.300 -0.140 0.000 1.131 146 R CA 0.925 56.944 56.100 -0.135 0.000 0.960 146 R CB -0.488 29.734 30.300 -0.129 0.000 0.856 146 R HN 0.112 nan 8.270 nan 0.000 0.436 147 L N 0.793 121.915 121.223 -0.168 0.000 1.994 147 L HA -0.161 4.179 4.340 0.001 0.000 0.208 147 L C 2.013 178.833 176.870 -0.083 0.000 1.071 147 L CA 2.000 56.766 54.840 -0.123 0.000 0.745 147 L CB -0.781 41.237 42.059 -0.068 0.000 0.892 147 L HN 0.079 nan 8.230 nan 0.000 0.431 148 T N -0.333 114.162 114.554 -0.098 0.000 2.720 148 T HA -0.224 4.127 4.350 0.001 0.000 0.268 148 T C 1.850 176.510 174.700 -0.067 0.000 1.037 148 T CA 1.803 63.855 62.100 -0.081 0.000 1.144 148 T CB -0.213 68.593 68.868 -0.103 0.000 0.864 148 T HN 0.356 nan 8.240 nan 0.000 0.444 149 K N 0.465 120.821 120.400 -0.073 0.000 2.211 149 K HA 0.102 4.423 4.320 0.001 0.000 0.203 149 K C 2.132 178.701 176.600 -0.051 0.000 1.050 149 K CA 0.738 56.989 56.287 -0.059 0.000 0.945 149 K CB -0.170 32.294 32.500 -0.060 0.000 0.732 149 K HN 0.324 nan 8.250 nan 0.000 0.451 150 L N 0.455 121.644 121.223 -0.058 0.000 2.162 150 L HA 0.016 4.357 4.340 0.001 0.000 0.205 150 L C 2.037 178.886 176.870 -0.036 0.000 1.086 150 L CA 0.850 55.659 54.840 -0.052 0.000 0.778 150 L CB 0.039 42.056 42.059 -0.070 0.000 0.928 150 L HN 0.206 nan 8.230 nan 0.000 0.446 151 I N -3.834 116.721 120.570 -0.025 0.000 4.147 151 I HA 0.519 4.689 4.170 0.001 0.000 0.329 151 I C 0.539 176.659 176.117 0.006 0.000 1.424 151 I CA -0.215 61.085 61.300 0.001 0.000 1.127 151 I CB 0.360 38.377 38.000 0.029 0.000 1.128 151 I HN 0.103 nan 8.210 nan 0.000 0.417 152 G N 2.886 111.677 108.800 -0.015 0.000 2.712 152 G HA2 -0.162 3.799 3.960 0.001 0.000 0.686 152 G HA3 -0.162 3.799 3.960 0.001 0.000 0.686 152 G C -2.175 172.704 174.900 -0.035 0.000 1.321 152 G CA -0.215 44.871 45.100 -0.023 0.000 0.813 152 G HN 0.124 nan 8.290 nan 0.000 0.599 153 P HA -0.078 nan 4.420 nan 0.000 0.217 153 P C 1.643 178.873 177.300 -0.116 0.000 1.151 153 P CA 1.306 64.348 63.100 -0.097 0.000 0.828 153 P CB 0.077 31.718 31.700 -0.099 0.000 0.788 154 K N 0.530 120.882 120.400 -0.080 0.000 2.009 154 K HA -0.112 4.208 4.320 0.001 0.000 0.210 154 K C 2.394 178.955 176.600 -0.064 0.000 1.049 154 K CA 1.403 57.641 56.287 -0.080 0.000 0.929 154 K CB -0.552 31.922 32.500 -0.042 0.000 0.714 154 K HN 0.205 nan 8.250 nan 0.000 0.440 155 R N 0.278 120.780 120.500 0.003 0.000 2.073 155 R HA -0.002 4.338 4.340 0.001 0.000 0.229 155 R C 2.459 178.863 176.300 0.173 0.000 1.120 155 R CA 0.996 57.153 56.100 0.095 0.000 0.967 155 R CB -0.382 30.021 30.300 0.171 0.000 0.862 155 R HN 0.190 nan 8.270 nan 0.000 0.436 156 A N 1.524 124.399 122.820 0.093 0.000 1.892 156 A HA -0.175 4.146 4.320 0.001 0.000 0.218 156 A C 2.173 179.757 177.584 -0.001 0.000 1.188 156 A CA 1.286 53.375 52.037 0.086 0.000 0.631 156 A CB -0.684 18.299 19.000 -0.028 0.000 0.822 156 A HN 0.206 nan 8.150 nan 0.000 0.447 157 L N -0.994 120.104 121.223 -0.208 0.000 2.083 157 L HA -0.214 4.127 4.340 0.001 0.000 0.209 157 L C 2.691 179.368 176.870 -0.322 0.000 1.083 157 L CA 1.752 56.282 54.840 -0.517 0.000 0.752 157 L CB -0.414 41.120 42.059 -0.874 0.000 0.899 157 L HN 0.590 nan 8.230 nan 0.000 0.433 158 E N -0.531 119.573 120.200 -0.160 0.000 2.077 158 E HA -0.243 4.107 4.350 0.001 0.000 0.193 158 E C 2.075 178.609 176.600 -0.110 0.000 0.989 158 E CA 1.609 57.927 56.400 -0.137 0.000 0.800 158 E CB -0.107 29.429 29.700 -0.273 0.000 0.746 158 E HN 0.468 nan 8.360 nan 0.000 0.452 159 W N 0.443 121.789 121.300 0.078 0.000 2.443 159 W HA -0.003 4.658 4.660 0.001 0.000 0.296 159 W C 2.155 178.794 176.519 0.199 0.000 1.202 159 W CA 0.240 57.675 57.345 0.150 0.000 1.312 159 W CB -0.234 29.337 29.460 0.185 0.000 1.120 159 W HN 0.074 nan 8.180 nan 0.000 0.536 160 L N -1.511 119.924 121.223 0.354 0.000 2.093 160 L HA -0.167 4.174 4.340 0.001 0.000 0.208 160 L C 2.191 179.252 176.870 0.318 0.000 1.085 160 L CA 0.888 55.883 54.840 0.260 0.000 0.755 160 L CB -0.736 41.350 42.059 0.044 0.000 0.904 160 L HN 0.092 nan 8.230 nan 0.000 0.435 161 W N 0.299 121.649 121.300 0.084 0.000 2.518 161 W HA -0.064 4.597 4.660 0.001 0.000 0.273 161 W C 2.766 179.311 176.519 0.042 0.000 1.247 161 W CA 1.582 58.951 57.345 0.041 0.000 1.288 161 W CB -0.907 28.558 29.460 0.009 0.000 1.107 161 W HN 0.315 nan 8.180 nan 0.000 0.586 162 T N -4.617 110.101 114.554 0.272 0.000 3.039 162 T HA 0.303 4.653 4.350 0.001 0.000 0.250 162 T C 1.759 176.566 174.700 0.178 0.000 1.052 162 T CA 0.921 63.116 62.100 0.160 0.000 1.125 162 T CB -0.070 68.837 68.868 0.065 0.000 0.908 162 T HN 0.197 nan 8.240 nan 0.000 0.473 163 G N 1.847 110.803 108.800 0.260 0.000 2.143 163 G HA2 -0.020 3.941 3.960 0.001 0.000 0.248 163 G HA3 -0.020 3.941 3.960 0.001 0.000 0.248 163 G C 0.292 175.352 174.900 0.267 0.000 0.991 163 G CA 0.091 45.359 45.100 0.279 0.000 0.689 163 G HN 1.179 nan 8.290 nan 0.000 0.522 164 A N -0.251 122.747 122.820 0.297 0.000 2.386 164 A HA 0.697 5.018 4.320 0.001 0.000 0.248 164 A C 0.885 178.745 177.584 0.459 0.000 1.082 164 A CA 0.008 52.222 52.037 0.297 0.000 0.789 164 A CB 0.349 19.443 19.000 0.156 0.000 1.025 164 A HN 0.539 nan 8.150 nan 0.000 0.490 165 R N 0.591 121.282 120.500 0.319 0.000 2.410 165 R HA 0.394 4.735 4.340 0.001 0.000 0.288 165 R C -0.299 176.152 176.300 0.253 0.000 1.051 165 R CA -0.124 56.091 56.100 0.193 0.000 1.021 165 R CB 1.023 31.361 30.300 0.064 0.000 1.032 165 R HN 0.818 nan 8.270 nan 0.000 0.481 166 M N 2.117 121.667 119.600 -0.082 0.000 2.294 166 M HA 0.208 4.689 4.480 0.001 0.000 0.335 166 M C -0.183 176.049 176.300 -0.113 0.000 1.079 166 M CA -0.434 54.708 55.300 -0.264 0.000 0.982 166 M CB 1.745 33.831 32.600 -0.856 0.000 1.651 166 M HN 0.749 nan 8.290 nan 0.000 0.437 167 S N 3.652 119.337 115.700 -0.026 0.000 2.603 167 S HA 0.433 4.904 4.470 0.001 0.000 0.268 167 S C 0.990 175.604 174.600 0.023 0.000 1.317 167 S CA -0.121 58.067 58.200 -0.020 0.000 1.012 167 S CB 1.323 64.531 63.200 0.012 0.000 0.926 167 S HN 0.839 nan 8.310 nan 0.000 0.539 168 A N 1.858 124.690 122.820 0.021 0.000 1.902 168 A HA -0.107 4.214 4.320 0.001 0.000 0.217 168 A C 2.169 179.783 177.584 0.051 0.000 1.181 168 A CA 1.793 53.897 52.037 0.111 0.000 0.623 168 A CB -0.953 18.073 19.000 0.044 0.000 0.818 168 A HN 0.974 nan 8.150 nan 0.000 0.443 169 K N -0.145 120.268 120.400 0.021 0.000 2.032 169 K HA -0.250 4.070 4.320 0.001 0.000 0.209 169 K C 2.081 178.687 176.600 0.010 0.000 1.048 169 K CA 1.938 58.232 56.287 0.013 0.000 0.927 169 K CB -0.217 32.291 32.500 0.014 0.000 0.712 169 K HN 0.619 nan 8.250 nan 0.000 0.441 170 E N -0.123 120.087 120.200 0.016 0.000 2.077 170 E HA -0.177 4.174 4.350 0.001 0.000 0.193 170 E C 1.772 178.352 176.600 -0.034 0.000 0.989 170 E CA 1.084 57.494 56.400 0.017 0.000 0.800 170 E CB -0.169 29.565 29.700 0.057 0.000 0.746 170 E HN 0.430 nan 8.360 nan 0.000 0.452 171 A N 1.459 124.235 122.820 -0.073 0.000 1.908 171 A HA -0.245 4.076 4.320 0.001 0.000 0.218 171 A C 2.198 179.708 177.584 -0.123 0.000 1.181 171 A CA 1.742 53.682 52.037 -0.162 0.000 0.627 171 A CB -0.637 18.206 19.000 -0.262 0.000 0.818 171 A HN 0.389 nan 8.150 nan 0.000 0.445 172 E N 0.055 120.214 120.200 -0.068 0.000 2.106 172 E HA -0.197 4.154 4.350 0.001 0.000 0.192 172 E C 2.038 178.616 176.600 -0.037 0.000 0.984 172 E CA 1.356 57.725 56.400 -0.052 0.000 0.806 172 E CB -0.271 29.413 29.700 -0.026 0.000 0.750 172 E HN 0.778 nan 8.360 nan 0.000 0.458 173 Q N -0.087 119.700 119.800 -0.022 0.000 2.224 173 Q HA -0.048 4.293 4.340 0.001 0.000 0.203 173 Q C 2.287 178.282 176.000 -0.010 0.000 0.970 173 Q CA 0.886 56.685 55.803 -0.007 0.000 0.865 173 Q CB 0.060 28.805 28.738 0.011 0.000 0.922 173 Q HN 0.310 nan 8.270 nan 0.000 0.445 174 L N -1.163 120.045 121.223 -0.024 0.000 2.492 174 L HA 0.109 4.449 4.340 0.001 0.000 0.223 174 L C 1.171 178.017 176.870 -0.040 0.000 1.132 174 L CA 0.500 55.326 54.840 -0.024 0.000 0.850 174 L CB 0.062 42.100 42.059 -0.035 0.000 0.966 174 L HN 0.413 nan 8.230 nan 0.000 0.454 175 G N -0.065 108.704 108.800 -0.052 0.000 2.141 175 G HA2 -0.269 3.691 3.960 0.001 0.000 0.231 175 G HA3 -0.269 3.691 3.960 0.001 0.000 0.231 175 G C 0.726 175.580 174.900 -0.078 0.000 0.984 175 G CA 0.347 45.414 45.100 -0.054 0.000 0.660 175 G HN 0.326 nan 8.290 nan 0.000 0.525 176 I N -0.483 120.020 120.570 -0.112 0.000 2.339 176 I HA 0.100 4.271 4.170 0.001 0.000 0.245 176 I C 1.205 177.211 176.117 -0.185 0.000 1.096 176 I CA 0.759 61.966 61.300 -0.156 0.000 1.408 176 I CB 0.057 37.927 38.000 -0.216 0.000 1.092 176 I HN 0.071 nan 8.210 nan 0.000 0.423 177 V N 2.206 122.007 119.914 -0.189 0.000 2.472 177 V HA 0.176 4.297 4.120 0.001 0.000 0.290 177 V C 0.699 176.743 176.094 -0.083 0.000 1.037 177 V CA -0.458 61.750 62.300 -0.154 0.000 0.908 177 V CB 1.565 33.304 31.823 -0.140 0.000 0.985 177 V HN 0.244 nan 8.190 nan 0.000 0.454 178 N N 2.992 121.656 118.700 -0.061 0.000 2.290 178 N HA 0.088 4.828 4.740 0.001 0.000 0.179 178 N C 0.676 176.170 175.510 -0.027 0.000 1.016 178 N CA 0.582 53.609 53.050 -0.040 0.000 0.871 178 N CB 0.539 39.007 38.487 -0.032 0.000 0.987 178 N HN 0.514 nan 8.380 nan 0.000 0.431 179 R N 0.293 120.779 120.500 -0.023 0.000 2.604 179 R HA 0.413 4.754 4.340 0.001 0.000 0.270 179 R C -1.865 174.431 176.300 -0.007 0.000 1.052 179 R CA -0.366 55.726 56.100 -0.013 0.000 0.902 179 R CB 2.094 32.388 30.300 -0.011 0.000 1.233 179 R HN -0.255 nan 8.270 nan 0.000 0.455 180 V N 4.699 124.611 119.914 -0.004 0.000 2.487 180 V HA 0.571 4.692 4.120 0.001 0.000 0.298 180 V C -0.248 175.844 176.094 -0.004 0.000 1.028 180 V CA -0.626 61.673 62.300 -0.001 0.000 0.860 180 V CB 1.561 33.386 31.823 0.002 0.000 0.991 180 V HN 0.589 nan 8.190 nan 0.000 0.427 181 V N 1.454 121.364 119.914 -0.006 0.000 3.102 181 V HA 0.758 4.878 4.120 0.001 0.000 0.312 181 V C 0.102 176.190 176.094 -0.009 0.000 1.135 181 V CA -0.810 61.486 62.300 -0.006 0.000 1.022 181 V CB 1.961 33.781 31.823 -0.005 0.000 1.056 181 V HN 0.720 nan 8.190 nan 0.000 0.436 182 S N 1.606 117.301 115.700 -0.008 0.000 2.563 182 S HA 0.268 4.739 4.470 0.001 0.000 0.284 182 S C -1.328 173.265 174.600 -0.011 0.000 1.331 182 S CA -0.041 58.153 58.200 -0.010 0.000 1.047 182 S CB 0.808 64.004 63.200 -0.007 0.000 0.859 182 S HN 0.803 nan 8.310 nan 0.000 0.514 183 P HA -0.200 nan 4.420 nan 0.000 0.217 183 P C 1.347 178.643 177.300 -0.008 0.000 1.162 183 P CA 1.474 64.565 63.100 -0.015 0.000 0.901 183 P CB -0.028 31.662 31.700 -0.017 0.000 0.793 184 E N -0.258 119.938 120.200 -0.006 0.000 2.478 184 E HA -0.095 4.255 4.350 0.001 0.000 0.198 184 E C 1.525 178.125 176.600 -0.001 0.000 1.046 184 E CA 0.877 57.275 56.400 -0.002 0.000 0.870 184 E CB -1.033 28.666 29.700 -0.002 0.000 0.818 184 E HN 0.329 nan 8.360 nan 0.000 0.527 185 L N 0.474 121.696 121.223 -0.002 0.000 2.640 185 L HA 0.110 4.451 4.340 0.001 0.000 0.230 185 L C 1.992 178.862 176.870 0.000 0.000 1.123 185 L CA -0.253 54.586 54.840 -0.001 0.000 0.900 185 L CB -0.064 41.994 42.059 -0.002 0.000 1.146 185 L HN 0.061 nan 8.230 nan 0.000 0.484 186 L N 0.364 121.587 121.223 0.001 0.000 1.963 186 L HA -0.270 4.070 4.340 0.001 0.000 0.220 186 L C 2.427 179.302 176.870 0.008 0.000 1.076 186 L CA 2.196 57.038 54.840 0.003 0.000 0.772 186 L CB -0.344 41.718 42.059 0.006 0.000 0.892 186 L HN 0.201 nan 8.230 nan 0.000 0.435 187 M N -0.964 118.643 119.600 0.011 0.000 2.229 187 M HA -0.158 4.323 4.480 0.001 0.000 0.264 187 M C 2.248 178.551 176.300 0.006 0.000 1.063 187 M CA 1.499 56.806 55.300 0.011 0.000 1.114 187 M CB -1.246 31.362 32.600 0.014 0.000 1.387 187 M HN 0.410 nan 8.290 nan 0.000 0.420 188 E N 0.627 120.829 120.200 0.004 0.000 2.051 188 E HA -0.226 4.125 4.350 0.001 0.000 0.192 188 E C 1.854 178.455 176.600 0.000 0.000 0.991 188 E CA 1.719 58.120 56.400 0.002 0.000 0.799 188 E CB -0.023 29.678 29.700 0.001 0.000 0.748 188 E HN 0.402 nan 8.360 nan 0.000 0.449 189 E N -0.589 119.611 120.200 0.001 0.000 2.051 189 E HA -0.131 4.219 4.350 0.001 0.000 0.192 189 E C 1.936 178.536 176.600 -0.001 0.000 0.991 189 E CA 2.113 58.513 56.400 -0.001 0.000 0.799 189 E CB -0.606 29.094 29.700 -0.001 0.000 0.748 189 E HN 0.262 nan 8.360 nan 0.000 0.449 190 T N 0.810 115.364 114.554 0.001 0.000 2.746 190 T HA -0.120 4.231 4.350 0.001 0.000 0.267 190 T C 1.650 176.347 174.700 -0.005 0.000 1.039 190 T CA 1.569 63.669 62.100 0.000 0.000 1.142 190 T CB -0.136 68.737 68.868 0.007 0.000 0.866 190 T HN 0.143 nan 8.240 nan 0.000 0.444 191 M N 0.841 120.438 119.600 -0.005 0.000 2.229 191 M HA 0.064 4.544 4.480 0.001 0.000 0.264 191 M C 2.318 178.612 176.300 -0.010 0.000 1.063 191 M CA 1.051 56.345 55.300 -0.011 0.000 1.114 191 M CB -0.997 31.597 32.600 -0.010 0.000 1.387 191 M HN 0.112 nan 8.290 nan 0.000 0.420 192 R N 0.770 121.266 120.500 -0.006 0.000 2.075 192 R HA -0.140 4.201 4.340 0.001 0.000 0.232 192 R C 2.171 178.468 176.300 -0.005 0.000 1.126 192 R CA 1.248 57.346 56.100 -0.004 0.000 0.963 192 R CB -0.794 29.505 30.300 -0.002 0.000 0.858 192 R HN 0.342 nan 8.270 nan 0.000 0.435 193 L N 0.908 122.128 121.223 -0.006 0.000 2.027 193 L HA -0.021 4.319 4.340 0.001 0.000 0.206 193 L C 2.358 179.222 176.870 -0.011 0.000 1.074 193 L CA 2.270 57.106 54.840 -0.007 0.000 0.745 193 L CB -0.827 41.228 42.059 -0.007 0.000 0.898 193 L HN 0.179 nan 8.230 nan 0.000 0.433 194 A N -0.354 122.457 122.820 -0.015 0.000 1.908 194 A HA -0.092 4.229 4.320 0.001 0.000 0.218 194 A C 2.337 179.907 177.584 -0.023 0.000 1.181 194 A CA 1.643 53.666 52.037 -0.024 0.000 0.627 194 A CB -1.667 17.314 19.000 -0.033 0.000 0.818 194 A HN 0.553 nan 8.150 nan 0.000 0.445 195 G N -0.691 108.098 108.800 -0.018 0.000 2.422 195 G HA2 -0.248 3.713 3.960 0.001 0.000 0.218 195 G HA3 -0.248 3.713 3.960 0.001 0.000 0.218 195 G C 1.720 176.617 174.900 -0.005 0.000 1.146 195 G CA 1.026 46.119 45.100 -0.013 0.000 0.769 195 G HN 0.589 nan 8.290 nan 0.000 0.547 196 R N 0.000 120.499 120.500 -0.003 0.000 2.073 196 R HA 0.063 4.404 4.340 0.001 0.000 0.234 196 R C 2.475 178.776 176.300 0.001 0.000 1.134 196 R CA 1.087 57.190 56.100 0.004 0.000 0.952 196 R CB -0.394 29.909 30.300 0.004 0.000 0.850 196 R HN 0.383 nan 8.270 nan 0.000 0.433 197 L N 0.417 121.635 121.223 -0.009 0.000 2.141 197 L HA -0.072 4.269 4.340 0.001 0.000 0.209 197 L C 2.579 179.437 176.870 -0.020 0.000 1.094 197 L CA 1.051 55.881 54.840 -0.017 0.000 0.763 197 L CB -0.438 41.609 42.059 -0.021 0.000 0.908 197 L HN 0.337 nan 8.230 nan 0.000 0.437 198 A N -0.457 122.353 122.820 -0.017 0.000 2.172 198 A HA -0.164 4.157 4.320 0.001 0.000 0.216 198 A C 2.035 179.618 177.584 -0.001 0.000 1.154 198 A CA 1.222 53.249 52.037 -0.016 0.000 0.701 198 A CB -0.292 18.696 19.000 -0.019 0.000 0.789 198 A HN 0.471 nan 8.150 nan 0.000 0.465 199 E N -0.456 119.751 120.200 0.012 0.000 2.400 199 E HA -0.004 4.347 4.350 0.001 0.000 0.195 199 E C 0.173 176.805 176.600 0.054 0.000 1.012 199 E CA -0.164 56.264 56.400 0.046 0.000 0.875 199 E CB 0.105 29.840 29.700 0.057 0.000 0.859 199 E HN 0.548 nan 8.360 nan 0.000 0.498 200 Q N 1.105 120.900 119.800 -0.009 0.000 2.394 200 Q HA 0.137 4.478 4.340 0.001 0.000 0.248 200 Q C -2.321 173.558 176.000 -0.202 0.000 0.992 200 Q CA -1.902 53.846 55.803 -0.092 0.000 0.888 200 Q CB -0.210 28.476 28.738 -0.088 0.000 1.257 200 Q HN -0.046 nan 8.270 nan 0.000 0.462 201 P HA -0.015 nan 4.420 nan 0.000 0.257 201 P C -1.890 175.259 177.300 -0.251 0.000 1.189 201 P CA -0.634 62.160 63.100 -0.510 0.000 0.780 201 P CB 0.158 31.380 31.700 -0.796 0.000 0.772 202 P HA -0.180 nan 4.420 nan 0.000 0.215 202 P C 1.558 178.806 177.300 -0.088 0.000 1.157 202 P CA 1.103 64.148 63.100 -0.092 0.000 0.874 202 P CB -0.056 31.611 31.700 -0.056 0.000 0.790 203 L N -1.160 120.002 121.223 -0.100 0.000 2.046 203 L HA -0.204 4.136 4.340 0.001 0.000 0.208 203 L C 2.250 179.064 176.870 -0.093 0.000 1.077 203 L CA 1.783 56.572 54.840 -0.085 0.000 0.747 203 L CB -0.853 41.151 42.059 -0.092 0.000 0.896 203 L HN -0.031 nan 8.230 nan 0.000 0.432 204 A N -0.049 122.690 122.820 -0.135 0.000 1.877 204 A HA -0.205 4.116 4.320 0.001 0.000 0.216 204 A C 2.130 179.664 177.584 -0.083 0.000 1.186 204 A CA 1.429 53.392 52.037 -0.124 0.000 0.620 204 A CB -0.698 18.194 19.000 -0.180 0.000 0.822 204 A HN 0.441 nan 8.150 nan 0.000 0.443 205 L N -1.127 120.044 121.223 -0.086 0.000 2.046 205 L HA -0.197 4.144 4.340 0.001 0.000 0.208 205 L C 2.826 179.677 176.870 -0.032 0.000 1.077 205 L CA 1.822 56.629 54.840 -0.056 0.000 0.747 205 L CB -0.617 41.409 42.059 -0.055 0.000 0.896 205 L HN 0.499 nan 8.230 nan 0.000 0.432 206 R N 0.439 120.920 120.500 -0.031 0.000 2.070 206 R HA -0.190 4.151 4.340 0.001 0.000 0.232 206 R C 2.269 178.573 176.300 0.005 0.000 1.138 206 R CA 1.549 57.644 56.100 -0.010 0.000 0.936 206 R CB -0.163 30.130 30.300 -0.012 0.000 0.839 206 R HN 0.168 nan 8.270 nan 0.000 0.429 207 L N 0.747 121.967 121.223 -0.006 0.000 2.201 207 L HA -0.046 4.294 4.340 0.001 0.000 0.212 207 L C 2.139 179.025 176.870 0.027 0.000 1.105 207 L CA 1.278 56.124 54.840 0.009 0.000 0.775 207 L CB -0.321 41.722 42.059 -0.026 0.000 0.913 207 L HN 0.279 nan 8.230 nan 0.000 0.440 208 I N -0.854 119.720 120.570 0.007 0.000 2.286 208 I HA -0.278 3.893 4.170 0.001 0.000 0.245 208 I C 2.521 178.645 176.117 0.013 0.000 1.104 208 I CA 0.921 62.227 61.300 0.009 0.000 1.397 208 I CB -0.156 37.838 38.000 -0.010 0.000 1.072 208 I HN 0.252 nan 8.210 nan 0.000 0.417 209 K N 1.239 121.644 120.400 0.009 0.000 2.057 209 K HA -0.216 4.105 4.320 0.001 0.000 0.207 209 K C 1.884 178.492 176.600 0.012 0.000 1.049 209 K CA 1.585 57.875 56.287 0.005 0.000 0.931 209 K CB 0.017 32.520 32.500 0.005 0.000 0.714 209 K HN 0.330 nan 8.250 nan 0.000 0.440 210 E N 0.026 120.256 120.200 0.050 0.000 2.051 210 E HA -0.192 4.159 4.350 0.001 0.000 0.192 210 E C 2.034 178.665 176.600 0.052 0.000 0.991 210 E CA 1.083 57.529 56.400 0.077 0.000 0.799 210 E CB -0.154 29.684 29.700 0.230 0.000 0.748 210 E HN 0.439 nan 8.360 nan 0.000 0.449 211 A N 1.104 124.008 122.820 0.140 0.000 1.933 211 A HA -0.143 4.177 4.320 0.001 0.000 0.218 211 A C 2.514 180.072 177.584 -0.044 0.000 1.175 211 A CA 1.161 53.259 52.037 0.101 0.000 0.628 211 A CB -0.639 18.420 19.000 0.098 0.000 0.814 211 A HN 0.115 nan 8.150 nan 0.000 0.444 212 V N 0.051 119.944 119.914 -0.034 0.000 2.427 212 V HA -0.307 3.814 4.120 0.001 0.000 0.248 212 V C 2.602 178.647 176.094 -0.082 0.000 1.051 212 V CA 2.207 64.476 62.300 -0.051 0.000 1.048 212 V CB -0.879 30.925 31.823 -0.032 0.000 0.666 212 V HN 0.658 nan 8.190 nan 0.000 0.456 213 Q N -0.400 119.342 119.800 -0.097 0.000 2.170 213 Q HA -0.176 4.164 4.340 0.001 0.000 0.203 213 Q C 2.256 178.142 176.000 -0.190 0.000 0.976 213 Q CA 1.017 56.752 55.803 -0.114 0.000 0.858 213 Q CB -0.158 28.520 28.738 -0.100 0.000 0.907 213 Q HN 0.496 nan 8.270 nan 0.000 0.433 214 K N 0.497 120.682 120.400 -0.359 0.000 2.167 214 K HA 0.029 4.349 4.320 0.001 0.000 0.203 214 K C 1.970 178.369 176.600 -0.335 0.000 1.052 214 K CA 0.989 56.882 56.287 -0.657 0.000 0.956 214 K CB -0.341 31.363 32.500 -1.326 0.000 0.735 214 K HN 0.147 nan 8.250 nan 0.000 0.451 215 A N 1.285 123.986 122.820 -0.198 0.000 1.978 215 A HA -0.115 4.206 4.320 0.001 0.000 0.220 215 A C 2.446 180.010 177.584 -0.033 0.000 1.170 215 A CA 1.490 53.477 52.037 -0.083 0.000 0.636 215 A CB -0.572 18.392 19.000 -0.061 0.000 0.810 215 A HN 0.058 nan 8.150 nan 0.000 0.448 216 V N 0.344 120.233 119.914 -0.043 0.000 2.379 216 V HA -0.140 3.980 4.120 0.001 0.000 0.245 216 V C 1.542 177.645 176.094 0.016 0.000 1.044 216 V CA 2.091 64.380 62.300 -0.019 0.000 1.036 216 V CB -0.510 31.294 31.823 -0.032 0.000 0.664 216 V HN 0.536 nan 8.190 nan 0.000 0.453 217 D N -2.311 118.123 120.400 0.057 0.000 2.360 217 D HA 0.094 4.734 4.640 0.001 0.000 0.210 217 D C -0.020 176.415 176.300 0.224 0.000 1.047 217 D CA 0.252 54.324 54.000 0.120 0.000 0.854 217 D CB 0.302 41.177 40.800 0.126 0.000 0.936 217 D HN 0.363 nan 8.370 nan 0.000 0.514 218 Y N 0.705 120.965 120.300 -0.066 0.000 2.420 218 Y HA 0.404 4.954 4.550 0.001 0.000 0.334 218 Y C -1.854 174.034 175.900 -0.020 0.000 1.094 218 Y CA -3.001 55.070 58.100 -0.048 0.000 1.126 218 Y CB 0.551 38.973 38.460 -0.062 0.000 1.217 218 Y HN -0.277 nan 8.280 nan 0.000 0.462 219 P HA 0.042 nan 4.420 nan 0.000 0.272 219 P C 0.745 178.128 177.300 0.138 0.000 1.223 219 P CA -0.355 62.803 63.100 0.097 0.000 0.784 219 P CB 0.849 32.590 31.700 0.069 0.000 0.923 220 L N 3.145 124.433 121.223 0.108 0.000 1.978 220 L HA -0.261 4.079 4.340 0.001 0.000 0.218 220 L C 2.094 179.042 176.870 0.131 0.000 1.075 220 L CA 2.050 56.952 54.840 0.102 0.000 0.767 220 L CB -1.566 40.542 42.059 0.082 0.000 0.890 220 L HN 0.411 nan 8.230 nan 0.000 0.434 221 Y N 0.425 120.749 120.300 0.041 0.000 2.069 221 Y HA -0.301 4.250 4.550 0.001 0.000 0.278 221 Y C 2.510 178.454 175.900 0.073 0.000 1.175 221 Y CA 2.356 60.480 58.100 0.041 0.000 1.134 221 Y CB -0.184 38.293 38.460 0.027 0.000 0.965 221 Y HN 0.349 nan 8.280 nan 0.000 0.498 222 E N -0.486 119.812 120.200 0.164 0.000 2.106 222 E HA -0.109 4.241 4.350 0.001 0.000 0.192 222 E C 2.485 179.230 176.600 0.242 0.000 0.984 222 E CA 1.025 57.521 56.400 0.160 0.000 0.806 222 E CB -0.978 28.841 29.700 0.198 0.000 0.750 222 E HN 0.616 nan 8.360 nan 0.000 0.458 223 G N 0.858 109.799 108.800 0.235 0.000 2.422 223 G HA2 -0.248 3.712 3.960 0.001 0.000 0.218 223 G HA3 -0.248 3.712 3.960 0.001 0.000 0.218 223 G C 1.678 176.589 174.900 0.018 0.000 1.146 223 G CA 0.801 45.947 45.100 0.076 0.000 0.769 223 G HN 0.172 nan 8.290 nan 0.000 0.547 224 M N 0.003 119.580 119.600 -0.038 0.000 2.229 224 M HA -0.045 4.436 4.480 0.001 0.000 0.264 224 M C 2.773 178.976 176.300 -0.162 0.000 1.063 224 M CA 0.924 56.158 55.300 -0.111 0.000 1.114 224 M CB -0.167 32.346 32.600 -0.144 0.000 1.387 224 M HN 0.167 nan 8.290 nan 0.000 0.420 225 Q N -0.484 119.207 119.800 -0.182 0.000 2.084 225 Q HA -0.161 4.179 4.340 0.001 0.000 0.202 225 Q C 1.987 177.939 176.000 -0.081 0.000 0.978 225 Q CA 1.612 57.310 55.803 -0.175 0.000 0.844 225 Q CB -0.445 28.200 28.738 -0.154 0.000 0.898 225 Q HN 0.509 nan 8.270 nan 0.000 0.426 226 F N 1.920 121.799 119.950 -0.118 0.000 2.113 226 F HA -0.162 4.366 4.527 0.001 0.000 0.297 226 F C 2.385 178.091 175.800 -0.155 0.000 1.103 226 F CA 1.642 59.572 58.000 -0.117 0.000 1.248 226 F CB -0.092 38.804 39.000 -0.174 0.000 0.999 226 F HN 0.108 nan 8.300 nan 0.000 0.475 227 E N 0.845 121.011 120.200 -0.056 0.000 2.049 227 E HA -0.322 4.029 4.350 0.001 0.000 0.198 227 E C 2.423 178.880 176.600 -0.239 0.000 1.007 227 E CA 2.034 58.361 56.400 -0.123 0.000 0.809 227 E CB -0.299 29.357 29.700 -0.072 0.000 0.749 227 E HN 0.577 nan 8.360 nan 0.000 0.450 228 R N 0.090 120.403 120.500 -0.313 0.000 2.152 228 R HA -0.087 4.254 4.340 0.001 0.000 0.232 228 R C 2.046 177.883 176.300 -0.771 0.000 1.117 228 R CA 0.973 56.786 56.100 -0.478 0.000 0.981 228 R CB -0.226 29.759 30.300 -0.525 0.000 0.870 228 R HN -0.028 nan 8.270 nan 0.000 0.451 229 K N 1.032 121.059 120.400 -0.621 0.000 2.097 229 K HA -0.048 4.273 4.320 0.001 0.000 0.205 229 K C 1.587 177.987 176.600 -0.334 0.000 1.050 229 K CA 1.166 57.150 56.287 -0.505 0.000 0.938 229 K CB -0.359 31.924 32.500 -0.362 0.000 0.718 229 K HN 0.232 nan 8.250 nan 0.000 0.442 230 N N 0.538 119.009 118.700 -0.382 0.000 2.188 230 N HA -0.108 4.633 4.740 0.001 0.000 0.184 230 N C 1.538 177.023 175.510 -0.042 0.000 1.018 230 N CA 0.538 53.447 53.050 -0.235 0.000 0.858 230 N CB -0.338 37.981 38.487 -0.279 0.000 0.989 230 N HN 0.093 nan 8.380 nan 0.000 0.426 231 F N 0.726 120.573 119.950 -0.172 0.000 2.134 231 F HA -0.219 4.308 4.527 0.001 0.000 0.299 231 F C 1.712 177.646 175.800 0.223 0.000 1.097 231 F CA 1.334 59.338 58.000 0.007 0.000 1.264 231 F CB -0.339 38.620 39.000 -0.068 0.000 1.001 231 F HN 0.003 nan 8.300 nan 0.000 0.479 232 Y N 0.424 120.784 120.300 0.100 0.000 2.145 232 Y HA -0.196 4.355 4.550 0.001 0.000 0.286 232 Y C 2.491 178.403 175.900 0.019 0.000 1.145 232 Y CA 1.067 59.161 58.100 -0.011 0.000 1.148 232 Y CB -1.480 36.971 38.460 -0.016 0.000 0.981 232 Y HN 0.078 nan 8.280 nan 0.000 0.507 233 L N -0.683 120.636 121.223 0.159 0.000 2.127 233 L HA -0.245 4.096 4.340 0.001 0.000 0.211 233 L C 2.289 179.185 176.870 0.043 0.000 1.089 233 L CA 0.973 55.857 54.840 0.072 0.000 0.757 233 L CB -0.672 41.392 42.059 0.008 0.000 0.899 233 L HN 0.215 nan 8.230 nan 0.000 0.434 234 L N -1.616 119.619 121.223 0.019 0.000 2.191 234 L HA -0.187 4.154 4.340 0.001 0.000 0.212 234 L C 1.757 178.533 176.870 -0.157 0.000 1.103 234 L CA 0.900 55.679 54.840 -0.102 0.000 0.769 234 L CB -0.359 41.573 42.059 -0.211 0.000 0.908 234 L HN 0.167 nan 8.230 nan 0.000 0.438 235 F N -0.284 119.562 119.950 -0.174 0.000 2.795 235 F HA 0.050 4.577 4.527 0.001 0.000 0.303 235 F C 1.858 177.609 175.800 -0.081 0.000 1.186 235 F CA 0.423 58.339 58.000 -0.139 0.000 1.415 235 F CB -0.477 38.429 39.000 -0.156 0.000 1.106 235 F HN -0.018 nan 8.300 nan 0.000 0.558 236 A N -1.004 121.847 122.820 0.052 0.000 2.390 236 A HA 0.258 4.578 4.320 0.001 0.000 0.232 236 A C 1.042 178.621 177.584 -0.010 0.000 1.233 236 A CA 0.194 52.247 52.037 0.027 0.000 0.907 236 A CB -0.337 18.679 19.000 0.027 0.000 0.967 236 A HN 0.177 nan 8.150 nan 0.000 0.512 237 S N -1.094 114.578 115.700 -0.047 0.000 2.651 237 S HA 0.453 4.923 4.470 0.001 0.000 0.291 237 S C 0.357 174.924 174.600 -0.054 0.000 1.141 237 S CA -0.330 57.838 58.200 -0.054 0.000 1.027 237 S CB 1.457 64.610 63.200 -0.078 0.000 1.043 237 S HN 0.299 nan 8.310 nan 0.000 0.530 238 E N 0.623 120.809 120.200 -0.023 0.000 2.107 238 E HA -0.117 4.234 4.350 0.001 0.000 0.191 238 E C 0.775 177.389 176.600 0.023 0.000 0.982 238 E CA 1.018 57.416 56.400 -0.002 0.000 0.809 238 E CB -0.115 29.594 29.700 0.014 0.000 0.756 238 E HN 0.676 nan 8.360 nan 0.000 0.459 239 D N 0.615 121.038 120.400 0.038 0.000 2.149 239 D HA -0.201 4.440 4.640 0.001 0.000 0.198 239 D C 1.868 178.215 176.300 0.078 0.000 0.990 239 D CA 0.888 54.971 54.000 0.139 0.000 0.839 239 D CB -0.157 40.632 40.800 -0.019 0.000 0.948 239 D HN 0.115 nan 8.370 nan 0.000 0.460 240 Q N 0.660 120.397 119.800 -0.106 0.000 2.079 240 Q HA -0.158 4.183 4.340 0.001 0.000 0.200 240 Q C 1.671 177.570 176.000 -0.169 0.000 0.974 240 Q CA 1.113 56.764 55.803 -0.253 0.000 0.840 240 Q CB 0.136 28.556 28.738 -0.529 0.000 0.898 240 Q HN 0.098 nan 8.270 nan 0.000 0.430 241 K N 0.817 121.156 120.400 -0.102 0.000 2.026 241 K HA -0.168 4.153 4.320 0.001 0.000 0.208 241 K C 2.033 178.632 176.600 -0.001 0.000 1.048 241 K CA 1.566 57.826 56.287 -0.045 0.000 0.929 241 K CB -0.389 32.098 32.500 -0.022 0.000 0.713 241 K HN 0.218 nan 8.250 nan 0.000 0.439 242 E N 0.619 120.833 120.200 0.024 0.000 2.051 242 E HA -0.119 4.231 4.350 0.001 0.000 0.192 242 E C 2.014 178.623 176.600 0.014 0.000 0.991 242 E CA 1.884 58.285 56.400 0.003 0.000 0.799 242 E CB -0.794 28.897 29.700 -0.014 0.000 0.748 242 E HN 0.282 nan 8.360 nan 0.000 0.449 243 G N 0.429 109.334 108.800 0.175 0.000 2.476 243 G HA2 -0.288 3.673 3.960 0.001 0.000 0.218 243 G HA3 -0.288 3.673 3.960 0.001 0.000 0.218 243 G C 1.674 176.657 174.900 0.139 0.000 1.164 243 G CA 1.380 46.633 45.100 0.256 0.000 0.768 243 G HN 0.317 nan 8.290 nan 0.000 0.560 244 M N 0.474 120.120 119.600 0.077 0.000 2.288 244 M HA 0.166 4.647 4.480 0.001 0.000 0.266 244 M C 3.008 179.398 176.300 0.150 0.000 1.072 244 M CA 0.946 56.308 55.300 0.102 0.000 1.132 244 M CB -0.044 32.577 32.600 0.035 0.000 1.386 244 M HN 0.309 nan 8.290 nan 0.000 0.432 245 A N 0.794 123.662 122.820 0.081 0.000 1.873 245 A HA -0.013 4.307 4.320 0.001 0.000 0.215 245 A C 2.400 180.014 177.584 0.050 0.000 1.186 245 A CA 1.842 53.913 52.037 0.057 0.000 0.616 245 A CB -0.876 18.135 19.000 0.019 0.000 0.823 245 A HN 0.451 nan 8.150 nan 0.000 0.442 246 A N -0.976 121.863 122.820 0.032 0.000 1.883 246 A HA -0.090 4.231 4.320 0.001 0.000 0.217 246 A C 2.072 179.687 177.584 0.053 0.000 1.186 246 A CA 1.703 53.742 52.037 0.003 0.000 0.624 246 A CB -0.817 18.147 19.000 -0.060 0.000 0.822 246 A HN 0.733 nan 8.150 nan 0.000 0.444 247 F N 0.635 120.577 119.950 -0.013 0.000 2.095 247 F HA -0.187 4.341 4.527 0.001 0.000 0.298 247 F C 1.907 177.710 175.800 0.006 0.000 1.104 247 F CA 1.967 59.971 58.000 0.006 0.000 1.232 247 F CB -0.274 38.742 39.000 0.026 0.000 0.987 247 F HN 0.150 nan 8.300 nan 0.000 0.475 248 L N -0.106 121.155 121.223 0.064 0.000 2.056 248 L HA -0.162 4.178 4.340 0.001 0.000 0.207 248 L C 1.961 178.771 176.870 -0.101 0.000 1.078 248 L CA 1.501 56.318 54.840 -0.039 0.000 0.749 248 L CB -0.720 41.393 42.059 0.090 0.000 0.901 248 L HN 0.110 nan 8.230 nan 0.000 0.433 249 E N 0.206 120.371 120.200 -0.058 0.000 2.512 249 E HA -0.059 4.292 4.350 0.001 0.000 0.195 249 E C -0.180 176.367 176.600 -0.088 0.000 1.083 249 E CA -0.133 56.231 56.400 -0.061 0.000 0.873 249 E CB 0.168 29.846 29.700 -0.036 0.000 0.897 249 E HN 0.153 nan 8.360 nan 0.000 0.514 250 K N 0.673 120.987 120.400 -0.143 0.000 3.148 250 K HA -0.236 4.084 4.320 0.001 0.000 0.267 250 K C -0.274 176.272 176.600 -0.091 0.000 0.996 250 K CA 0.912 57.111 56.287 -0.147 0.000 0.737 250 K CB -1.747 30.677 32.500 -0.127 0.000 1.308 250 K HN 0.416 nan 8.250 nan 0.000 0.470 251 R N -1.352 119.104 120.500 -0.074 0.000 2.855 251 R HA 0.460 4.801 4.340 0.001 0.000 0.266 251 R C -0.676 175.592 176.300 -0.055 0.000 1.034 251 R CA -1.261 54.804 56.100 -0.058 0.000 0.944 251 R CB 1.186 31.452 30.300 -0.057 0.000 1.219 251 R HN -0.203 nan 8.270 nan 0.000 0.474 252 K N 2.318 122.682 120.400 -0.059 0.000 2.379 252 K HA 0.194 4.515 4.320 0.001 0.000 0.284 252 K C -1.962 174.555 176.600 -0.138 0.000 1.044 252 K CA -1.311 54.932 56.287 -0.073 0.000 0.974 252 K CB 0.999 33.463 32.500 -0.060 0.000 0.962 252 K HN 0.505 nan 8.250 nan 0.000 0.474 253 P HA 0.179 nan 4.420 nan 0.000 0.274 253 P C -0.903 176.081 177.300 -0.526 0.000 1.237 253 P CA -0.339 62.488 63.100 -0.456 0.000 0.793 253 P CB 0.789 32.052 31.700 -0.728 0.000 0.977 254 R N 1.802 121.977 120.500 -0.540 0.000 2.415 254 R HA 0.382 4.722 4.340 0.001 0.000 0.292 254 R C -0.466 175.646 176.300 -0.314 0.000 1.295 254 R CA -0.476 55.422 56.100 -0.338 0.000 1.137 254 R CB 0.245 30.444 30.300 -0.169 0.000 1.135 254 R HN 0.336 nan 8.270 nan 0.000 0.560 255 F N 0.974 120.916 119.950 -0.014 0.000 2.403 255 F HA 0.186 4.714 4.527 0.001 0.000 0.320 255 F C 1.529 177.318 175.800 -0.018 0.000 1.176 255 F CA -0.170 57.817 58.000 -0.021 0.000 1.206 255 F CB 0.816 39.801 39.000 -0.024 0.000 1.235 255 F HN 0.319 nan 8.300 nan 0.000 0.565 256 Q N 0.003 119.921 119.800 0.197 0.000 2.040 256 Q HA 0.228 4.569 4.340 0.001 0.000 0.212 256 Q C 0.813 176.851 176.000 0.065 0.000 0.766 256 Q CA 0.309 56.169 55.803 0.095 0.000 0.967 256 Q CB 1.330 30.102 28.738 0.058 0.000 1.202 256 Q HN 1.041 nan 8.270 nan 0.000 0.446 257 G N 1.820 110.657 108.800 0.061 0.000 2.176 257 G HA2 -0.295 3.666 3.960 0.001 0.000 0.252 257 G HA3 -0.295 3.666 3.960 0.001 0.000 0.252 257 G C -0.006 174.897 174.900 0.005 0.000 1.024 257 G CA 0.722 45.829 45.100 0.012 0.000 0.755 257 G HN 0.129 nan 8.290 nan 0.000 0.507 258 K N 0.000 120.409 120.400 0.014 0.000 2.780 258 K HA 0.000 4.321 4.320 0.001 0.000 0.191 258 K CA 0.000 56.290 56.287 0.006 0.000 0.838 258 K CB 0.000 32.508 32.500 0.014 0.000 1.064 258 K HN 0.000 nan 8.250 nan 0.000 0.543