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 2fmn_1_A DATA FIRST_RESID 3 DATA SEQUENCE FFHASQRDAL NQSLAEVQGQ INVSFEFFPP RTSEMEQTLW NSIDRLSSLK DATA SEQUENCE PKFVSVTYGA NSGERDRTHS IIKGIKDRTG LEAAPHLTCI DATPDELRTI DATA SEQUENCE ARDYWNNGIR HIVALRGDLP PXXXXXEMYA SDLVTLLKEV ADFDISVAAY DATA SEQUENCE PEVHPEAKSA QADLLNLKRK VDAGVNRAIT QFFFDVESYL RFRDRCVSAG DATA SEQUENCE IDVEIIPGIL PVSNFKQAKK FADMTNVRIP AWMAQMFDGL DDDAETRKLV DATA SEQUENCE GANIAMDMVK ILSREGVKDF HFYTLNRAEM SYAICHTLGV RPG 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.798 175.800 -0.003 0.000 0.967 3 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 3 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 4 F N -0.957 118.992 119.950 -0.003 0.000 2.128 4 F HA 0.143 4.669 4.527 -0.001 0.000 0.295 4 F C 2.263 178.061 175.800 -0.004 0.000 1.100 4 F CA 3.349 61.348 58.000 -0.002 0.000 1.260 4 F CB -1.730 37.269 39.000 -0.002 0.000 1.009 4 F HN 1.222 nan 8.300 nan 0.000 0.476 5 H N -0.978 118.088 119.070 -0.006 0.000 2.353 5 H HA 0.138 4.694 4.556 -0.001 0.000 0.300 5 H C 2.683 178.006 175.328 -0.008 0.000 1.090 5 H CA 2.369 58.411 56.048 -0.009 0.000 1.327 5 H CB -1.197 28.558 29.762 -0.013 0.000 1.383 5 H HN 0.785 nan 8.280 nan 0.000 0.508 6 A N 0.706 123.522 122.820 -0.007 0.000 1.877 6 A HA 0.087 4.406 4.320 -0.001 0.000 0.216 6 A C 3.081 180.663 177.584 -0.003 0.000 1.186 6 A CA 2.836 54.869 52.037 -0.005 0.000 0.620 6 A CB -1.411 17.587 19.000 -0.005 0.000 0.822 6 A HN 1.021 nan 8.150 nan 0.000 0.443 7 S N -1.160 114.539 115.700 -0.002 0.000 2.359 7 S HA -0.111 4.358 4.470 -0.001 0.000 0.224 7 S C 2.291 176.891 174.600 0.000 0.000 1.035 7 S CA 2.870 61.070 58.200 -0.001 0.000 1.018 7 S CB -0.924 62.276 63.200 0.000 0.000 0.876 7 S HN 0.927 nan 8.310 nan 0.000 0.448 8 Q N 0.801 120.601 119.800 0.000 0.000 2.124 8 Q HA -0.082 4.257 4.340 -0.001 0.000 0.202 8 Q C 2.199 178.200 176.000 0.001 0.000 0.977 8 Q CA 1.766 57.570 55.803 0.002 0.000 0.850 8 Q CB -0.746 27.992 28.738 0.001 0.000 0.901 8 Q HN 0.761 nan 8.270 nan 0.000 0.429 9 R N 0.166 120.665 120.500 -0.002 0.000 2.075 9 R HA -0.146 4.194 4.340 -0.001 0.000 0.232 9 R C 1.404 177.704 176.300 -0.000 0.000 1.126 9 R CA 1.842 57.940 56.100 -0.003 0.000 0.963 9 R CB -0.431 29.865 30.300 -0.006 0.000 0.858 9 R HN 0.561 nan 8.270 nan 0.000 0.435 10 D N 0.467 120.867 120.400 -0.000 0.000 2.084 10 D HA -0.118 4.522 4.640 -0.001 0.000 0.194 10 D C 1.799 178.100 176.300 0.002 0.000 0.990 10 D CA 1.682 55.683 54.000 0.001 0.000 0.826 10 D CB -0.388 40.412 40.800 0.000 0.000 0.971 10 D HN 0.335 nan 8.370 nan 0.000 0.453 11 A N 0.798 123.620 122.820 0.003 0.000 1.883 11 A HA -0.168 4.151 4.320 -0.001 0.000 0.217 11 A C 2.436 180.025 177.584 0.008 0.000 1.186 11 A CA 1.122 53.163 52.037 0.006 0.000 0.624 11 A CB -0.943 18.061 19.000 0.007 0.000 0.822 11 A HN 0.220 nan 8.150 nan 0.000 0.444 12 L N -0.468 120.760 121.223 0.009 0.000 1.989 12 L HA -0.272 4.068 4.340 -0.001 0.000 0.211 12 L C 2.462 179.337 176.870 0.008 0.000 1.071 12 L CA 1.960 56.807 54.840 0.012 0.000 0.749 12 L CB -0.672 41.394 42.059 0.013 0.000 0.890 12 L HN 0.545 nan 8.230 nan 0.000 0.431 13 N N -0.991 117.711 118.700 0.004 0.000 2.166 13 N HA -0.266 4.473 4.740 -0.001 0.000 0.186 13 N C 1.830 177.338 175.510 -0.003 0.000 1.019 13 N CA 0.959 54.009 53.050 -0.001 0.000 0.856 13 N CB -0.011 38.476 38.487 -0.001 0.000 0.993 13 N HN 0.267 nan 8.380 nan 0.000 0.426 14 Q N 1.419 121.219 119.800 -0.000 0.000 2.016 14 Q HA -0.120 4.220 4.340 -0.001 0.000 0.200 14 Q C 2.144 178.143 176.000 -0.000 0.000 0.978 14 Q CA 2.132 57.934 55.803 -0.001 0.000 0.833 14 Q CB -0.365 28.374 28.738 0.001 0.000 0.895 14 Q HN 0.356 nan 8.270 nan 0.000 0.427 15 S N -0.024 115.679 115.700 0.005 0.000 2.370 15 S HA -0.193 4.276 4.470 -0.001 0.000 0.226 15 S C 1.883 176.488 174.600 0.008 0.000 1.033 15 S CA 1.345 59.550 58.200 0.009 0.000 1.011 15 S CB -0.766 62.444 63.200 0.017 0.000 0.852 15 S HN 0.420 nan 8.310 nan 0.000 0.457 16 L N 2.249 123.474 121.223 0.004 0.000 2.046 16 L HA 0.195 4.534 4.340 -0.001 0.000 0.208 16 L C 2.697 179.553 176.870 -0.024 0.000 1.077 16 L CA 1.641 56.478 54.840 -0.005 0.000 0.747 16 L CB -1.341 40.712 42.059 -0.011 0.000 0.896 16 L HN 0.367 nan 8.230 nan 0.000 0.432 17 A N -0.061 122.745 122.820 -0.024 0.000 1.978 17 A HA -0.219 4.100 4.320 -0.001 0.000 0.220 17 A C 1.962 179.528 177.584 -0.030 0.000 1.170 17 A CA 1.756 53.772 52.037 -0.034 0.000 0.636 17 A CB -0.676 18.310 19.000 -0.023 0.000 0.810 17 A HN 0.753 nan 8.150 nan 0.000 0.448 18 E N -0.646 119.544 120.200 -0.016 0.000 2.463 18 E HA 0.351 4.700 4.350 -0.001 0.000 0.193 18 E C 1.234 177.831 176.600 -0.006 0.000 1.041 18 E CA 0.491 56.885 56.400 -0.011 0.000 0.879 18 E CB -0.200 29.498 29.700 -0.004 0.000 0.997 18 E HN 0.389 nan 8.360 nan 0.000 0.478 19 V N 0.916 120.826 119.914 -0.007 0.000 3.306 19 V HA -0.013 4.107 4.120 -0.001 0.000 0.264 19 V C 1.716 177.807 176.094 -0.004 0.000 1.149 19 V CA 1.383 63.687 62.300 0.006 0.000 1.143 19 V CB -1.202 30.632 31.823 0.018 0.000 0.767 19 V HN 0.322 nan 8.190 nan 0.000 0.476 20 Q N 1.084 120.868 119.800 -0.026 0.000 2.388 20 Q HA 0.384 4.723 4.340 -0.001 0.000 0.302 20 Q C 1.402 177.391 176.000 -0.019 0.000 1.149 20 Q CA 1.126 56.905 55.803 -0.040 0.000 1.014 20 Q CB -1.068 27.635 28.738 -0.058 0.000 1.072 20 Q HN 2.221 nan 8.270 nan 0.000 0.395 21 G N -0.182 108.612 108.800 -0.011 0.000 2.481 21 G HA2 0.043 4.002 3.960 -0.001 0.000 0.200 21 G HA3 0.043 4.002 3.960 -0.001 0.000 0.200 21 G C 1.002 175.912 174.900 0.016 0.000 1.012 21 G CA 0.662 45.763 45.100 0.002 0.000 0.676 21 G HN 1.826 nan 8.290 nan 0.000 0.488 22 Q N 0.494 120.308 119.800 0.022 0.000 2.222 22 Q HA 0.736 5.076 4.340 -0.001 0.000 0.206 22 Q C 0.615 176.648 176.000 0.054 0.000 0.877 22 Q CA 0.463 56.286 55.803 0.033 0.000 0.958 22 Q CB -0.036 28.720 28.738 0.030 0.000 1.075 22 Q HN 0.633 nan 8.270 nan 0.000 0.483 23 I N 1.704 122.311 120.570 0.062 0.000 2.377 23 I HA 0.392 4.561 4.170 -0.001 0.000 0.293 23 I C -0.764 175.409 176.117 0.094 0.000 0.987 23 I CA -1.339 60.028 61.300 0.110 0.000 1.185 23 I CB 1.566 39.638 38.000 0.120 0.000 1.341 23 I HN 0.213 nan 8.210 nan 0.000 0.455 24 N N 5.773 124.540 118.700 0.111 0.000 2.408 24 N HA 0.504 5.244 4.740 -0.001 0.000 0.280 24 N C -0.544 175.008 175.510 0.070 0.000 1.002 24 N CA -0.259 52.834 53.050 0.071 0.000 0.907 24 N CB 2.817 41.341 38.487 0.061 0.000 1.161 24 N HN 0.450 nan 8.380 nan 0.000 0.488 25 V N -0.617 119.282 119.914 -0.025 0.000 2.864 25 V HA 0.897 5.017 4.120 -0.001 0.000 0.314 25 V C -0.035 175.784 176.094 -0.458 0.000 1.073 25 V CA -0.834 61.375 62.300 -0.152 0.000 0.956 25 V CB 1.719 33.442 31.823 -0.167 0.000 1.023 25 V HN 0.679 nan 8.190 nan 0.000 0.435 26 S N 2.196 117.503 115.700 -0.656 0.000 2.569 26 S HA 0.869 5.339 4.470 -0.001 0.000 0.280 26 S C -1.224 172.782 174.600 -0.991 0.000 1.111 26 S CA -0.634 57.024 58.200 -0.903 0.000 0.887 26 S CB 1.667 64.112 63.200 -1.258 0.000 1.095 26 S HN 0.729 nan 8.310 nan 0.000 0.476 27 F N 0.585 120.285 119.950 -0.416 0.000 2.520 27 F HA 0.579 5.105 4.527 -0.001 0.000 0.322 27 F C 0.358 175.724 175.800 -0.724 0.000 1.103 27 F CA -0.648 57.009 58.000 -0.572 0.000 0.926 27 F CB 1.934 40.622 39.000 -0.520 0.000 1.154 27 F HN 0.740 nan 8.300 nan 0.000 0.453 28 E N 3.055 122.873 120.200 -0.636 0.000 2.179 28 E HA 0.574 4.923 4.350 -0.001 0.000 0.275 28 E C -1.648 174.618 176.600 -0.557 0.000 0.945 28 E CA -0.416 55.762 56.400 -0.369 0.000 0.792 28 E CB 1.189 30.870 29.700 -0.031 0.000 1.125 28 E HN 0.476 nan 8.360 nan 0.000 0.397 29 F N 2.824 122.784 119.950 0.017 0.000 2.631 29 F HA 0.558 5.084 4.527 -0.001 0.000 0.328 29 F C -0.433 175.360 175.800 -0.012 0.000 1.067 29 F CA -1.073 56.872 58.000 -0.092 0.000 0.969 29 F CB 1.176 40.045 39.000 -0.218 0.000 1.332 29 F HN 0.389 nan 8.300 nan 0.000 0.490 30 F N -0.941 119.093 119.950 0.140 0.000 2.576 30 F HA 0.790 5.316 4.527 -0.001 0.000 0.313 30 F C -3.293 172.520 175.800 0.023 0.000 1.078 30 F CA -3.779 54.254 58.000 0.054 0.000 0.921 30 F CB 0.712 39.736 39.000 0.040 0.000 1.232 30 F HN 0.041 nan 8.300 nan 0.000 0.459 31 P HA 0.130 nan 4.420 nan 0.000 0.262 31 P C -2.421 175.021 177.300 0.237 0.000 1.199 31 P CA -0.423 62.776 63.100 0.164 0.000 0.763 31 P CB 0.113 31.907 31.700 0.156 0.000 0.790 32 P HA 0.102 nan 4.420 nan 0.000 0.269 32 P C 0.120 177.505 177.300 0.141 0.000 1.215 32 P CA 0.127 63.285 63.100 0.096 0.000 0.780 32 P CB 1.178 32.861 31.700 -0.030 0.000 0.898 33 R N -0.201 120.391 120.500 0.153 0.000 2.437 33 R HA 0.177 4.516 4.340 -0.001 0.000 0.257 33 R C 0.622 176.968 176.300 0.077 0.000 0.927 33 R CA 0.230 56.394 56.100 0.106 0.000 1.078 33 R CB 0.422 30.780 30.300 0.097 0.000 1.161 33 R HN 0.637 nan 8.270 nan 0.000 0.529 34 T N -5.442 109.157 114.554 0.075 0.000 2.864 34 T HA 0.448 4.797 4.350 -0.001 0.000 0.299 34 T C 1.067 175.800 174.700 0.055 0.000 1.166 34 T CA -0.220 61.914 62.100 0.057 0.000 1.007 34 T CB 1.678 70.576 68.868 0.050 0.000 1.219 34 T HN -0.036 nan 8.240 nan 0.000 0.506 35 S N 0.393 116.121 115.700 0.047 0.000 2.382 35 S HA -0.087 4.382 4.470 -0.001 0.000 0.228 35 S C 1.710 176.337 174.600 0.045 0.000 1.027 35 S CA 1.905 60.134 58.200 0.048 0.000 0.991 35 S CB -0.825 62.396 63.200 0.035 0.000 0.823 35 S HN 0.829 nan 8.310 nan 0.000 0.469 36 E N 0.893 121.115 120.200 0.036 0.000 2.051 36 E HA -0.033 4.316 4.350 -0.001 0.000 0.192 36 E C 2.057 178.670 176.600 0.022 0.000 0.991 36 E CA 1.119 57.535 56.400 0.028 0.000 0.799 36 E CB -0.335 29.379 29.700 0.024 0.000 0.748 36 E HN 0.656 nan 8.360 nan 0.000 0.449 37 M N 0.385 120.001 119.600 0.026 0.000 2.108 37 M HA -0.201 4.278 4.480 -0.001 0.000 0.261 37 M C 2.034 178.310 176.300 -0.040 0.000 1.066 37 M CA 1.468 56.768 55.300 0.001 0.000 1.107 37 M CB -0.308 32.317 32.600 0.041 0.000 1.356 37 M HN 0.149 nan 8.290 nan 0.000 0.406 38 E N -0.090 120.121 120.200 0.018 0.000 2.051 38 E HA -0.276 4.074 4.350 -0.001 0.000 0.192 38 E C 1.956 178.638 176.600 0.136 0.000 0.991 38 E CA 1.440 57.884 56.400 0.074 0.000 0.799 38 E CB -0.244 29.568 29.700 0.187 0.000 0.748 38 E HN 0.412 nan 8.360 nan 0.000 0.449 39 Q N 0.871 120.737 119.800 0.110 0.000 2.045 39 Q HA -0.165 4.174 4.340 -0.001 0.000 0.206 39 Q C 2.085 178.110 176.000 0.042 0.000 0.991 39 Q CA 2.577 58.439 55.803 0.099 0.000 0.851 39 Q CB -0.667 28.100 28.738 0.048 0.000 0.911 39 Q HN 0.142 nan 8.270 nan 0.000 0.418 40 T N 1.250 115.793 114.554 -0.019 0.000 2.684 40 T HA -0.168 4.181 4.350 -0.001 0.000 0.267 40 T C 1.645 176.260 174.700 -0.143 0.000 1.036 40 T CA 1.327 63.387 62.100 -0.067 0.000 1.148 40 T CB -0.525 68.302 68.868 -0.069 0.000 0.863 40 T HN 0.310 nan 8.240 nan 0.000 0.436 41 L N 0.016 121.090 121.223 -0.248 0.000 1.970 41 L HA -0.041 4.299 4.340 -0.001 0.000 0.212 41 L C 2.060 178.597 176.870 -0.555 0.000 1.071 41 L CA 1.743 56.288 54.840 -0.492 0.000 0.751 41 L CB -0.961 40.668 42.059 -0.718 0.000 0.889 41 L HN 0.406 nan 8.230 nan 0.000 0.432 42 W N 0.107 121.286 121.300 -0.202 0.000 2.392 42 W HA -0.107 4.552 4.660 -0.001 0.000 0.279 42 W C 2.442 178.867 176.519 -0.158 0.000 1.225 42 W CA 1.234 58.467 57.345 -0.187 0.000 1.233 42 W CB -0.644 28.738 29.460 -0.130 0.000 1.122 42 W HN 0.303 nan 8.180 nan 0.000 0.561 43 N N -0.462 118.253 118.700 0.026 0.000 2.171 43 N HA -0.136 4.603 4.740 -0.001 0.000 0.184 43 N C 1.759 177.222 175.510 -0.079 0.000 1.021 43 N CA 1.411 54.450 53.050 -0.018 0.000 0.854 43 N CB -0.293 38.175 38.487 -0.032 0.000 0.994 43 N HN -0.027 nan 8.380 nan 0.000 0.426 44 S N 1.023 116.644 115.700 -0.131 0.000 2.368 44 S HA 0.006 4.476 4.470 -0.001 0.000 0.224 44 S C 1.977 176.486 174.600 -0.151 0.000 1.029 44 S CA 0.632 58.751 58.200 -0.135 0.000 0.988 44 S CB -0.104 63.032 63.200 -0.106 0.000 0.838 44 S HN 0.250 nan 8.310 nan 0.000 0.462 45 I N 1.763 122.165 120.570 -0.280 0.000 2.226 45 I HA -0.203 3.966 4.170 -0.001 0.000 0.245 45 I C 1.957 178.033 176.117 -0.069 0.000 1.100 45 I CA 1.118 62.247 61.300 -0.285 0.000 1.374 45 I CB -0.427 37.307 38.000 -0.443 0.000 1.057 45 I HN 0.182 nan 8.210 nan 0.000 0.413 46 D N 0.470 120.854 120.400 -0.026 0.000 2.097 46 D HA -0.195 4.445 4.640 -0.001 0.000 0.195 46 D C 2.187 178.482 176.300 -0.009 0.000 0.989 46 D CA 1.123 55.127 54.000 0.008 0.000 0.827 46 D CB -0.242 40.565 40.800 0.012 0.000 0.966 46 D HN 0.094 nan 8.370 nan 0.000 0.456 47 R N 0.836 121.305 120.500 -0.051 0.000 2.070 47 R HA -0.019 4.321 4.340 -0.001 0.000 0.232 47 R C 2.381 178.688 176.300 0.011 0.000 1.138 47 R CA 1.092 57.148 56.100 -0.073 0.000 0.936 47 R CB -0.864 29.333 30.300 -0.172 0.000 0.839 47 R HN 0.172 nan 8.270 nan 0.000 0.429 48 L N 0.692 121.882 121.223 -0.053 0.000 2.191 48 L HA -0.132 4.207 4.340 -0.001 0.000 0.212 48 L C 2.382 179.279 176.870 0.045 0.000 1.103 48 L CA 1.464 56.221 54.840 -0.138 0.000 0.769 48 L CB -0.679 41.068 42.059 -0.521 0.000 0.908 48 L HN 0.372 nan 8.230 nan 0.000 0.438 49 S N -0.326 115.421 115.700 0.079 0.000 2.399 49 S HA -0.186 4.283 4.470 -0.001 0.000 0.231 49 S C 2.075 176.747 174.600 0.121 0.000 1.022 49 S CA 1.172 59.447 58.200 0.126 0.000 0.983 49 S CB -0.714 62.544 63.200 0.098 0.000 0.803 49 S HN 0.551 nan 8.310 nan 0.000 0.480 50 S N 1.551 117.316 115.700 0.108 0.000 2.537 50 S HA 0.146 4.615 4.470 -0.001 0.000 0.240 50 S C 1.441 176.110 174.600 0.114 0.000 0.981 50 S CA 0.558 58.822 58.200 0.107 0.000 0.948 50 S CB -0.775 62.493 63.200 0.112 0.000 0.759 50 S HN 0.579 nan 8.310 nan 0.000 0.531 51 L N -0.041 121.261 121.223 0.131 0.000 2.607 51 L HA 0.296 4.635 4.340 -0.001 0.000 0.228 51 L C 1.425 178.364 176.870 0.116 0.000 1.123 51 L CA 0.313 55.218 54.840 0.108 0.000 0.890 51 L CB -0.879 41.255 42.059 0.125 0.000 1.103 51 L HN 0.468 nan 8.230 nan 0.000 0.468 52 K N 0.358 120.835 120.400 0.128 0.000 3.393 52 K HA -0.158 4.161 4.320 -0.001 0.000 0.272 52 K C -2.242 174.422 176.600 0.107 0.000 1.004 52 K CA 0.745 57.098 56.287 0.110 0.000 0.764 52 K CB -3.144 29.402 32.500 0.076 0.000 1.373 52 K HN 0.360 nan 8.250 nan 0.000 0.458 53 P HA 0.120 nan 4.420 nan 0.000 0.271 53 P C 0.678 178.012 177.300 0.057 0.000 1.218 53 P CA -0.361 62.762 63.100 0.038 0.000 0.780 53 P CB 1.560 33.290 31.700 0.049 0.000 0.901 54 K N 2.029 122.449 120.400 0.033 0.000 2.074 54 K HA -0.133 4.186 4.320 -0.001 0.000 0.209 54 K C 0.621 177.415 176.600 0.325 0.000 1.048 54 K CA 1.629 58.018 56.287 0.170 0.000 0.926 54 K CB -0.357 32.279 32.500 0.227 0.000 0.713 54 K HN 0.706 nan 8.250 nan 0.000 0.444 55 F N -2.826 117.183 119.950 0.098 0.000 2.807 55 F HA 0.422 4.948 4.527 -0.001 0.000 0.316 55 F C -1.343 174.548 175.800 0.152 0.000 1.162 55 F CA -1.695 56.388 58.000 0.138 0.000 0.910 55 F CB 0.992 40.105 39.000 0.189 0.000 1.314 55 F HN -0.226 nan 8.300 nan 0.000 0.454 56 V N -0.074 120.015 119.914 0.292 0.000 2.876 56 V HA 0.941 5.060 4.120 -0.001 0.000 0.312 56 V C -0.674 175.652 176.094 0.386 0.000 1.085 56 V CA -0.256 62.190 62.300 0.243 0.000 0.945 56 V CB 0.888 32.962 31.823 0.419 0.000 1.017 56 V HN 1.494 nan 8.190 nan 0.000 0.428 57 S N 1.975 117.888 115.700 0.356 0.000 2.634 57 S HA 0.940 5.409 4.470 -0.001 0.000 0.296 57 S C -0.892 173.840 174.600 0.221 0.000 1.104 57 S CA -0.815 57.604 58.200 0.366 0.000 0.920 57 S CB 1.962 65.534 63.200 0.620 0.000 1.111 57 S HN 1.310 nan 8.310 nan 0.000 0.493 58 V N 2.161 122.114 119.914 0.063 0.000 2.577 58 V HA 0.509 4.628 4.120 -0.001 0.000 0.303 58 V C 0.501 176.412 176.094 -0.305 0.000 1.042 58 V CA -0.645 61.642 62.300 -0.022 0.000 0.872 58 V CB 1.623 33.505 31.823 0.098 0.000 0.998 58 V HN 1.188 nan 8.190 nan 0.000 0.423 59 T N 1.356 115.747 114.554 -0.272 0.000 2.855 59 T HA 0.201 4.550 4.350 -0.001 0.000 0.322 59 T C -0.636 174.165 174.700 0.168 0.000 1.088 59 T CA 0.149 62.153 62.100 -0.159 0.000 1.104 59 T CB 0.450 69.368 68.868 0.083 0.000 0.996 59 T HN 0.568 nan 8.240 nan 0.000 0.549 60 Y N 0.986 121.363 120.300 0.128 0.000 2.447 60 Y HA 0.546 5.095 4.550 -0.001 0.000 0.325 60 Y C 0.465 176.448 175.900 0.139 0.000 0.976 60 Y CA -0.766 57.429 58.100 0.159 0.000 1.280 60 Y CB 0.642 39.224 38.460 0.204 0.000 1.104 60 Y HN 1.095 nan 8.280 nan 0.000 0.486 61 G N 1.820 110.552 108.800 -0.115 0.000 2.563 61 G HA2 0.420 4.380 3.960 -0.001 0.000 0.283 61 G HA3 0.420 4.380 3.960 -0.001 0.000 0.283 61 G C 0.409 175.173 174.900 -0.226 0.000 1.309 61 G CA -0.116 44.924 45.100 -0.101 0.000 1.022 61 G HN 0.800 nan 8.290 nan 0.000 0.501 62 A N -1.104 121.649 122.820 -0.111 0.000 2.115 62 A HA 0.210 4.529 4.320 -0.001 0.000 0.211 62 A C 1.214 178.743 177.584 -0.091 0.000 1.169 62 A CA -0.013 51.970 52.037 -0.090 0.000 0.787 62 A CB -0.505 18.482 19.000 -0.022 0.000 0.858 62 A HN 0.692 nan 8.150 nan 0.000 0.474 63 N N 0.200 118.851 118.700 -0.083 0.000 2.454 63 N HA 0.213 4.952 4.740 -0.001 0.000 0.260 63 N C 1.376 176.845 175.510 -0.068 0.000 1.218 63 N CA 0.403 53.420 53.050 -0.055 0.000 0.904 63 N CB 0.599 39.064 38.487 -0.036 0.000 1.065 63 N HN 0.285 nan 8.380 nan 0.000 0.462 64 S N 3.348 119.026 115.700 -0.036 0.000 2.359 64 S HA -0.137 4.332 4.470 -0.001 0.000 0.224 64 S C 1.831 176.422 174.600 -0.014 0.000 1.035 64 S CA 1.668 59.855 58.200 -0.022 0.000 1.018 64 S CB -0.917 62.281 63.200 -0.004 0.000 0.876 64 S HN 0.802 nan 8.310 nan 0.000 0.448 65 G N 0.266 109.062 108.800 -0.007 0.000 2.422 65 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.218 65 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.218 65 G C 1.351 176.259 174.900 0.013 0.000 1.146 65 G CA 1.129 46.233 45.100 0.008 0.000 0.769 65 G HN 0.683 nan 8.290 nan 0.000 0.547 66 E N 0.142 120.338 120.200 -0.006 0.000 2.150 66 E HA -0.049 4.301 4.350 -0.001 0.000 0.193 66 E C 2.619 179.211 176.600 -0.014 0.000 0.985 66 E CA 0.287 56.687 56.400 -0.000 0.000 0.814 66 E CB -0.018 29.671 29.700 -0.018 0.000 0.752 66 E HN 0.366 nan 8.360 nan 0.000 0.466 67 R N -0.162 120.290 120.500 -0.079 0.000 2.115 67 R HA -0.111 4.228 4.340 -0.001 0.000 0.230 67 R C 2.312 178.682 176.300 0.118 0.000 1.111 67 R CA 1.404 57.446 56.100 -0.098 0.000 0.976 67 R CB -0.444 29.731 30.300 -0.208 0.000 0.870 67 R HN 0.323 nan 8.270 nan 0.000 0.445 68 D N 0.707 121.158 120.400 0.086 0.000 2.178 68 D HA -0.136 4.503 4.640 -0.001 0.000 0.202 68 D C 2.244 178.638 176.300 0.156 0.000 0.974 68 D CA 1.551 55.616 54.000 0.109 0.000 0.841 68 D CB -0.507 40.326 40.800 0.055 0.000 0.953 68 D HN 0.457 nan 8.370 nan 0.000 0.478 69 R N 0.045 120.625 120.500 0.133 0.000 2.075 69 R HA -0.022 4.318 4.340 -0.001 0.000 0.232 69 R C 2.668 179.086 176.300 0.197 0.000 1.126 69 R CA 2.024 58.215 56.100 0.150 0.000 0.963 69 R CB -1.733 28.636 30.300 0.116 0.000 0.858 69 R HN 0.490 nan 8.270 nan 0.000 0.435 70 T N -0.163 114.522 114.554 0.218 0.000 2.607 70 T HA -0.218 4.131 4.350 -0.001 0.000 0.267 70 T C 1.880 176.781 174.700 0.335 0.000 1.049 70 T CA 1.343 63.612 62.100 0.282 0.000 1.162 70 T CB -0.566 68.549 68.868 0.412 0.000 0.863 70 T HN 0.674 nan 8.240 nan 0.000 0.424 71 H N 0.676 119.932 119.070 0.309 0.000 2.352 71 H HA -0.041 4.514 4.556 -0.001 0.000 0.299 71 H C 2.635 178.105 175.328 0.237 0.000 1.097 71 H CA 1.858 58.099 56.048 0.322 0.000 1.311 71 H CB -0.489 29.403 29.762 0.218 0.000 1.377 71 H HN 0.329 nan 8.280 nan 0.000 0.504 72 S N 0.007 115.943 115.700 0.392 0.000 2.354 72 S HA -0.116 4.354 4.470 -0.001 0.000 0.219 72 S C 2.500 177.268 174.600 0.280 0.000 1.035 72 S CA 1.558 59.937 58.200 0.299 0.000 1.037 72 S CB -0.491 62.838 63.200 0.216 0.000 0.956 72 S HN 0.441 nan 8.310 nan 0.000 0.428 73 I N 1.776 122.505 120.570 0.264 0.000 2.194 73 I HA -0.200 3.969 4.170 -0.001 0.000 0.246 73 I C 2.240 178.494 176.117 0.228 0.000 1.093 73 I CA 1.021 62.480 61.300 0.266 0.000 1.355 73 I CB -0.470 37.588 38.000 0.097 0.000 1.046 73 I HN 0.362 nan 8.210 nan 0.000 0.413 74 I N 1.449 122.128 120.570 0.181 0.000 2.208 74 I HA -0.323 3.846 4.170 -0.001 0.000 0.245 74 I C 3.086 179.293 176.117 0.149 0.000 1.097 74 I CA 2.119 63.500 61.300 0.135 0.000 1.363 74 I CB -1.502 36.544 38.000 0.077 0.000 1.051 74 I HN 0.277 nan 8.210 nan 0.000 0.413 75 K N 0.984 121.492 120.400 0.180 0.000 2.025 75 K HA -0.074 4.246 4.320 -0.001 0.000 0.207 75 K C 2.324 179.021 176.600 0.161 0.000 1.049 75 K CA 1.441 57.831 56.287 0.171 0.000 0.933 75 K CB -1.738 30.889 32.500 0.211 0.000 0.714 75 K HN 0.475 nan 8.250 nan 0.000 0.438 76 G N 1.161 110.089 108.800 0.213 0.000 2.491 76 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.218 76 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.218 76 G C 1.826 176.869 174.900 0.240 0.000 1.180 76 G CA 1.250 46.461 45.100 0.185 0.000 0.774 76 G HN 0.520 nan 8.290 nan 0.000 0.562 77 I N 0.315 121.092 120.570 0.346 0.000 2.151 77 I HA -0.215 3.954 4.170 -0.001 0.000 0.243 77 I C 2.910 179.123 176.117 0.160 0.000 1.080 77 I CA 1.284 62.735 61.300 0.251 0.000 1.339 77 I CB -0.212 37.879 38.000 0.151 0.000 1.039 77 I HN 0.060 nan 8.210 nan 0.000 0.409 78 K N 0.789 121.270 120.400 0.135 0.000 2.001 78 K HA -0.209 4.110 4.320 -0.001 0.000 0.214 78 K C 1.707 178.356 176.600 0.080 0.000 1.050 78 K CA 1.906 58.252 56.287 0.099 0.000 0.934 78 K CB -0.542 32.011 32.500 0.089 0.000 0.718 78 K HN 0.403 nan 8.250 nan 0.000 0.443 79 D N 0.044 120.487 120.400 0.072 0.000 2.077 79 D HA -0.154 4.485 4.640 -0.001 0.000 0.197 79 D C 2.057 178.378 176.300 0.034 0.000 0.983 79 D CA 0.750 54.776 54.000 0.042 0.000 0.841 79 D CB -0.460 40.354 40.800 0.023 0.000 0.992 79 D HN 0.159 nan 8.370 nan 0.000 0.450 80 R N 0.184 120.700 120.500 0.027 0.000 2.133 80 R HA -0.208 4.132 4.340 -0.001 0.000 0.245 80 R C 2.235 178.562 176.300 0.046 0.000 1.137 80 R CA 2.856 58.965 56.100 0.015 0.000 0.947 80 R CB -0.294 30.015 30.300 0.016 0.000 0.865 80 R HN 0.408 nan 8.270 nan 0.000 0.437 81 T N -5.285 109.317 114.554 0.080 0.000 3.018 81 T HA 0.237 4.586 4.350 -0.001 0.000 0.246 81 T C 1.245 175.988 174.700 0.072 0.000 1.026 81 T CA 0.646 62.792 62.100 0.078 0.000 1.081 81 T CB 0.829 69.757 68.868 0.099 0.000 0.970 81 T HN 0.479 nan 8.240 nan 0.000 0.475 82 G N 1.550 110.395 108.800 0.075 0.000 2.132 82 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.234 82 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.234 82 G C -0.132 174.816 174.900 0.080 0.000 0.989 82 G CA 0.197 45.337 45.100 0.067 0.000 0.676 82 G HN 0.652 nan 8.290 nan 0.000 0.522 83 L N 0.014 121.299 121.223 0.103 0.000 2.399 83 L HA 0.513 4.852 4.340 -0.001 0.000 0.265 83 L C 0.994 177.945 176.870 0.135 0.000 1.089 83 L CA -0.885 54.031 54.840 0.126 0.000 0.802 83 L CB 1.102 43.255 42.059 0.157 0.000 1.180 83 L HN 0.286 nan 8.230 nan 0.000 0.454 84 E N 1.554 121.849 120.200 0.159 0.000 2.220 84 E HA 0.274 4.623 4.350 -0.001 0.000 0.272 84 E C -0.836 175.890 176.600 0.210 0.000 1.099 84 E CA -0.474 56.025 56.400 0.165 0.000 0.907 84 E CB 0.829 30.647 29.700 0.196 0.000 1.022 84 E HN 0.598 nan 8.360 nan 0.000 0.428 85 A N 4.154 127.060 122.820 0.145 0.000 2.256 85 A HA 0.590 4.909 4.320 -0.001 0.000 0.317 85 A C -0.359 177.256 177.584 0.052 0.000 1.318 85 A CA -0.364 51.761 52.037 0.145 0.000 0.894 85 A CB 1.142 20.218 19.000 0.126 0.000 1.165 85 A HN 0.650 nan 8.150 nan 0.000 0.525 86 A N 5.675 128.511 122.820 0.026 0.000 2.260 86 A HA 0.713 5.033 4.320 -0.001 0.000 0.312 86 A C -2.476 175.070 177.584 -0.063 0.000 1.321 86 A CA -1.664 50.252 52.037 -0.201 0.000 0.928 86 A CB 0.134 18.647 19.000 -0.811 0.000 1.158 86 A HN 0.605 nan 8.150 nan 0.000 0.542 87 P HA 0.130 nan 4.420 nan 0.000 0.275 87 P C -0.671 176.658 177.300 0.048 0.000 1.228 87 P CA 0.063 63.131 63.100 -0.052 0.000 0.786 87 P CB 0.577 32.103 31.700 -0.291 0.000 0.927 88 H N 1.032 120.094 119.070 -0.014 0.000 2.525 88 H HA 0.387 4.942 4.556 -0.001 0.000 0.339 88 H C -0.399 174.809 175.328 -0.200 0.000 1.109 88 H CA -0.693 55.348 56.048 -0.012 0.000 1.352 88 H CB 1.241 31.093 29.762 0.151 0.000 1.461 88 H HN 0.260 nan 8.280 nan 0.000 0.533 89 L N 2.971 124.111 121.223 -0.138 0.000 2.381 89 L HA 0.256 4.595 4.340 -0.001 0.000 0.274 89 L C -0.043 176.758 176.870 -0.114 0.000 0.988 89 L CA -0.370 54.259 54.840 -0.352 0.000 0.824 89 L CB 1.801 43.700 42.059 -0.267 0.000 1.263 89 L HN 0.779 nan 8.230 nan 0.000 0.410 90 T N 0.015 114.555 114.554 -0.022 0.000 2.938 90 T HA 0.380 4.729 4.350 -0.001 0.000 0.285 90 T C 0.504 175.261 174.700 0.095 0.000 1.028 90 T CA -0.524 61.650 62.100 0.123 0.000 1.005 90 T CB 1.253 70.281 68.868 0.266 0.000 1.157 90 T HN 0.626 nan 8.240 nan 0.000 0.550 91 C N 1.137 120.482 119.300 0.076 0.000 2.780 91 C HA 0.432 4.891 4.460 -0.001 0.000 0.287 91 C C 0.495 175.516 174.990 0.051 0.000 1.288 91 C CA -0.729 58.316 59.018 0.045 0.000 1.713 91 C CB -1.867 25.876 27.740 0.005 0.000 1.955 91 C HN 0.623 nan 8.230 nan 0.000 0.613 92 I N 2.171 122.797 120.570 0.092 0.000 2.441 92 I HA 0.127 4.296 4.170 -0.001 0.000 0.287 92 I C 0.640 176.808 176.117 0.085 0.000 1.049 92 I CA 0.555 61.901 61.300 0.076 0.000 1.381 92 I CB -0.380 37.673 38.000 0.088 0.000 1.409 92 I HN 0.341 nan 8.210 nan 0.000 0.523 93 D N 5.030 125.460 120.400 0.050 0.000 2.890 93 D HA -0.089 4.550 4.640 -0.001 0.000 0.226 93 D C -0.776 175.563 176.300 0.064 0.000 1.207 93 D CA 1.171 55.198 54.000 0.046 0.000 0.764 93 D CB -0.342 40.481 40.800 0.040 0.000 0.948 93 D HN 0.927 nan 8.370 nan 0.000 0.404 94 A N 1.110 123.963 122.820 0.054 0.000 2.547 94 A HA 0.600 4.920 4.320 -0.001 0.000 0.298 94 A C 0.165 177.771 177.584 0.037 0.000 1.062 94 A CA -0.297 51.775 52.037 0.059 0.000 0.748 94 A CB 0.945 19.998 19.000 0.089 0.000 1.288 94 A HN 0.634 nan 8.150 nan 0.000 0.396 95 T N 0.535 115.108 114.554 0.031 0.000 2.909 95 T HA 0.556 4.905 4.350 -0.001 0.000 0.289 95 T C -1.885 172.828 174.700 0.021 0.000 1.005 95 T CA -1.567 60.547 62.100 0.022 0.000 1.084 95 T CB 1.055 69.934 68.868 0.018 0.000 0.975 95 T HN 0.202 nan 8.240 nan 0.000 0.509 96 P HA -0.115 nan 4.420 nan 0.000 0.219 96 P C 0.931 178.240 177.300 0.014 0.000 1.144 96 P CA 1.031 64.139 63.100 0.013 0.000 0.806 96 P CB 0.082 31.789 31.700 0.011 0.000 0.771 97 D N -0.756 119.653 120.400 0.016 0.000 2.137 97 D HA -0.090 4.550 4.640 -0.001 0.000 0.202 97 D C 1.783 178.096 176.300 0.021 0.000 0.970 97 D CA 0.941 54.951 54.000 0.017 0.000 0.837 97 D CB -0.251 40.558 40.800 0.015 0.000 0.981 97 D HN 0.321 nan 8.370 nan 0.000 0.475 98 E N 0.834 121.049 120.200 0.025 0.000 2.072 98 E HA -0.073 4.277 4.350 -0.001 0.000 0.191 98 E C 2.437 179.059 176.600 0.036 0.000 0.985 98 E CA 0.335 56.754 56.400 0.032 0.000 0.801 98 E CB -0.025 29.698 29.700 0.039 0.000 0.750 98 E HN 0.202 nan 8.360 nan 0.000 0.452 99 L N 0.663 121.906 121.223 0.033 0.000 2.012 99 L HA -0.238 4.101 4.340 -0.001 0.000 0.210 99 L C 2.522 179.407 176.870 0.025 0.000 1.073 99 L CA 1.456 56.312 54.840 0.027 0.000 0.748 99 L CB -0.459 41.607 42.059 0.012 0.000 0.891 99 L HN 0.087 nan 8.230 nan 0.000 0.431 100 R N -0.753 119.760 120.500 0.022 0.000 2.096 100 R HA -0.124 4.216 4.340 -0.001 0.000 0.235 100 R C 2.241 178.573 176.300 0.053 0.000 1.127 100 R CA 1.768 57.886 56.100 0.030 0.000 0.968 100 R CB -0.860 29.454 30.300 0.023 0.000 0.861 100 R HN 0.376 nan 8.270 nan 0.000 0.440 101 T N 2.168 116.748 114.554 0.044 0.000 2.588 101 T HA -0.149 4.200 4.350 -0.001 0.000 0.261 101 T C 1.960 176.691 174.700 0.052 0.000 1.069 101 T CA 1.850 63.977 62.100 0.045 0.000 1.172 101 T CB -0.345 68.540 68.868 0.029 0.000 0.863 101 T HN 0.347 nan 8.240 nan 0.000 0.408 102 I N 1.682 122.270 120.570 0.030 0.000 2.335 102 I HA 0.010 4.179 4.170 -0.001 0.000 0.251 102 I C 2.570 178.738 176.117 0.084 0.000 1.129 102 I CA 1.173 62.457 61.300 -0.027 0.000 1.402 102 I CB -1.219 36.756 38.000 -0.042 0.000 1.069 102 I HN 0.163 nan 8.210 nan 0.000 0.424 103 A N 2.596 125.506 122.820 0.151 0.000 1.849 103 A HA -0.259 4.060 4.320 -0.001 0.000 0.217 103 A C 2.577 180.423 177.584 0.437 0.000 1.202 103 A CA 2.789 54.954 52.037 0.213 0.000 0.629 103 A CB -0.930 18.086 19.000 0.027 0.000 0.834 103 A HN 0.701 nan 8.150 nan 0.000 0.447 104 R N -0.809 119.884 120.500 0.321 0.000 2.235 104 R HA 0.087 4.427 4.340 -0.001 0.000 0.213 104 R C 1.562 178.062 176.300 0.333 0.000 1.059 104 R CA 1.625 57.936 56.100 0.350 0.000 0.997 104 R CB -1.163 29.236 30.300 0.166 0.000 0.884 104 R HN 0.446 nan 8.270 nan 0.000 0.462 105 D N 0.579 121.125 120.400 0.242 0.000 2.183 105 D HA -0.139 4.500 4.640 -0.001 0.000 0.203 105 D C 1.516 177.983 176.300 0.279 0.000 0.969 105 D CA 0.884 54.992 54.000 0.179 0.000 0.842 105 D CB -0.480 40.350 40.800 0.051 0.000 0.957 105 D HN 0.319 nan 8.370 nan 0.000 0.484 106 Y N -0.997 119.500 120.300 0.329 0.000 2.163 106 Y HA -0.038 4.511 4.550 -0.001 0.000 0.288 106 Y C 2.436 178.527 175.900 0.317 0.000 1.136 106 Y CA 0.791 59.072 58.100 0.302 0.000 1.147 106 Y CB -0.551 38.082 38.460 0.288 0.000 0.987 106 Y HN 0.464 nan 8.280 nan 0.000 0.509 107 W N 1.508 123.052 121.300 0.406 0.000 2.350 107 W HA -0.223 4.436 4.660 -0.001 0.000 0.289 107 W C 1.000 177.576 176.519 0.096 0.000 1.215 107 W CA 1.764 59.201 57.345 0.153 0.000 1.236 107 W CB -0.344 29.125 29.460 0.014 0.000 1.130 107 W HN 0.176 nan 8.180 nan 0.000 0.541 108 N N 0.553 119.485 118.700 0.386 0.000 2.457 108 N HA -0.113 4.626 4.740 -0.001 0.000 0.180 108 N C 0.500 176.105 175.510 0.158 0.000 1.050 108 N CA 0.919 54.120 53.050 0.252 0.000 0.906 108 N CB -0.535 38.084 38.487 0.220 0.000 0.968 108 N HN 0.216 nan 8.380 nan 0.000 0.445 109 N N -0.346 118.461 118.700 0.179 0.000 2.270 109 N HA 0.165 4.904 4.740 -0.001 0.000 0.198 109 N C 0.838 176.395 175.510 0.079 0.000 1.117 109 N CA 0.399 53.541 53.050 0.152 0.000 0.845 109 N CB 0.651 39.283 38.487 0.241 0.000 0.980 109 N HN 0.212 nan 8.380 nan 0.000 0.486 110 G N 0.120 108.916 108.800 -0.006 0.000 2.141 110 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.231 110 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.231 110 G C -0.327 174.506 174.900 -0.112 0.000 0.984 110 G CA -0.385 44.657 45.100 -0.097 0.000 0.660 110 G HN 0.177 nan 8.290 nan 0.000 0.525 111 I N 1.530 122.074 120.570 -0.044 0.000 2.282 111 I HA 0.367 4.536 4.170 -0.001 0.000 0.290 111 I C 1.501 177.587 176.117 -0.051 0.000 1.090 111 I CA -0.555 60.734 61.300 -0.019 0.000 1.231 111 I CB 0.940 38.967 38.000 0.044 0.000 1.434 111 I HN 0.351 nan 8.210 nan 0.000 0.487 112 R N 3.732 124.117 120.500 -0.191 0.000 2.362 112 R HA 0.221 4.560 4.340 -0.001 0.000 0.227 112 R C 0.348 176.709 176.300 0.102 0.000 0.905 112 R CA -0.070 55.838 56.100 -0.321 0.000 1.067 112 R CB 0.110 30.026 30.300 -0.639 0.000 1.078 112 R HN 0.570 nan 8.270 nan 0.000 0.516 113 H N 0.517 119.585 119.070 -0.003 0.000 2.589 113 H HA 0.505 5.061 4.556 -0.001 0.000 0.335 113 H C -1.161 174.134 175.328 -0.054 0.000 1.019 113 H CA -0.845 55.182 56.048 -0.034 0.000 1.213 113 H CB 1.188 30.843 29.762 -0.179 0.000 1.472 113 H HN 0.002 nan 8.280 nan 0.000 0.508 114 I N 5.391 126.087 120.570 0.211 0.000 2.647 114 I HA 0.155 4.325 4.170 -0.001 0.000 0.295 114 I C -0.578 175.497 176.117 -0.070 0.000 1.078 114 I CA -1.183 60.068 61.300 -0.081 0.000 1.048 114 I CB 2.471 40.364 38.000 -0.178 0.000 1.239 114 I HN 0.357 nan 8.210 nan 0.000 0.421 115 V N 5.237 125.039 119.914 -0.186 0.000 2.320 115 V HA 0.374 4.493 4.120 -0.001 0.000 0.265 115 V C 0.593 176.583 176.094 -0.174 0.000 1.048 115 V CA -0.492 61.676 62.300 -0.221 0.000 0.865 115 V CB 0.872 32.386 31.823 -0.515 0.000 1.043 115 V HN 0.787 nan 8.190 nan 0.000 0.474 116 A N 7.289 130.044 122.820 -0.108 0.000 2.354 116 A HA 0.797 5.116 4.320 -0.001 0.000 0.281 116 A C -0.507 177.059 177.584 -0.030 0.000 1.174 116 A CA -0.113 51.880 52.037 -0.075 0.000 0.828 116 A CB 0.090 19.053 19.000 -0.061 0.000 1.099 116 A HN 0.782 nan 8.150 nan 0.000 0.516 117 L N 1.556 122.780 121.223 0.000 0.000 2.327 117 L HA 0.553 4.892 4.340 -0.001 0.000 0.258 117 L C 1.477 178.390 176.870 0.071 0.000 1.024 117 L CA -0.793 54.083 54.840 0.060 0.000 0.825 117 L CB 1.751 43.869 42.059 0.099 0.000 1.386 117 L HN 0.872 nan 8.230 nan 0.000 0.417 118 R N 0.887 121.439 120.500 0.087 0.000 2.080 118 R HA 0.280 4.620 4.340 -0.001 0.000 0.222 118 R C 0.278 176.622 176.300 0.073 0.000 1.107 118 R CA 0.957 57.090 56.100 0.054 0.000 0.980 118 R CB 0.270 30.584 30.300 0.023 0.000 0.879 118 R HN 0.927 nan 8.270 nan 0.000 0.439 119 G N 1.151 110.021 108.800 0.116 0.000 2.617 119 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.686 119 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.686 119 G C -1.549 173.420 174.900 0.114 0.000 1.214 119 G CA -0.532 44.651 45.100 0.139 0.000 0.796 119 G HN 0.267 nan 8.290 nan 0.000 0.654 120 D N 0.501 120.973 120.400 0.119 0.000 2.424 120 D HA 0.287 4.926 4.640 -0.001 0.000 0.244 120 D C 1.054 177.381 176.300 0.044 0.000 1.134 120 D CA 0.306 54.353 54.000 0.078 0.000 0.881 120 D CB 0.960 41.797 40.800 0.062 0.000 1.191 120 D HN 0.433 nan 8.370 nan 0.000 0.445 121 L N 4.846 126.082 121.223 0.021 0.000 2.325 121 L HA 0.230 4.570 4.340 -0.001 0.000 0.284 121 L C -1.556 175.310 176.870 -0.007 0.000 1.089 121 L CA -1.600 53.241 54.840 0.003 0.000 0.836 121 L CB -0.027 42.026 42.059 -0.009 0.000 1.184 121 L HN 0.126 nan 8.230 nan 0.000 0.444 122 P HA 0.221 nan 4.420 nan 0.000 0.269 122 P C -2.133 175.156 177.300 -0.018 0.000 1.209 122 P CA -0.797 62.295 63.100 -0.012 0.000 0.776 122 P CB -0.236 31.460 31.700 -0.007 0.000 0.876 130 M N 0.576 120.121 119.600 -0.091 0.000 2.368 130 M HA 0.555 5.035 4.480 -0.001 0.000 0.311 130 M C -0.753 175.473 176.300 -0.125 0.000 1.168 130 M CA -0.561 54.731 55.300 -0.014 0.000 1.044 130 M CB 0.805 33.420 32.600 0.025 0.000 1.506 130 M HN -0.094 nan 8.290 nan 0.000 0.475 131 Y N -0.335 119.958 120.300 -0.012 0.000 2.654 131 Y HA 0.646 5.195 4.550 -0.001 0.000 0.327 131 Y C 1.402 177.295 175.900 -0.012 0.000 1.122 131 Y CA -0.317 57.772 58.100 -0.019 0.000 1.227 131 Y CB 1.085 39.525 38.460 -0.033 0.000 1.370 131 Y HN 0.882 nan 8.280 nan 0.000 0.528 132 A N 0.076 123.003 122.820 0.177 0.000 1.917 132 A HA -0.244 4.076 4.320 -0.001 0.000 0.219 132 A C 2.195 179.822 177.584 0.071 0.000 1.182 132 A CA 2.729 54.823 52.037 0.095 0.000 0.633 132 A CB -1.489 17.566 19.000 0.091 0.000 0.819 132 A HN 0.799 nan 8.150 nan 0.000 0.448 133 S N 0.413 116.159 115.700 0.078 0.000 2.374 133 S HA -0.247 4.222 4.470 -0.001 0.000 0.227 133 S C 1.479 176.101 174.600 0.038 0.000 1.037 133 S CA 1.561 59.784 58.200 0.038 0.000 1.024 133 S CB -0.715 62.490 63.200 0.008 0.000 0.861 133 S HN 0.612 nan 8.310 nan 0.000 0.456 134 D N 1.331 121.771 120.400 0.067 0.000 2.144 134 D HA -0.032 4.607 4.640 -0.001 0.000 0.199 134 D C 1.904 178.219 176.300 0.026 0.000 0.984 134 D CA 0.993 55.024 54.000 0.052 0.000 0.834 134 D CB -0.322 40.525 40.800 0.079 0.000 0.955 134 D HN 0.370 nan 8.370 nan 0.000 0.465 135 L N 0.868 122.105 121.223 0.023 0.000 2.156 135 L HA -0.097 4.242 4.340 -0.001 0.000 0.208 135 L C 2.175 179.029 176.870 -0.027 0.000 1.095 135 L CA 1.073 55.909 54.840 -0.007 0.000 0.770 135 L CB -0.303 41.750 42.059 -0.010 0.000 0.914 135 L HN -0.183 nan 8.230 nan 0.000 0.439 136 V N -0.699 119.208 119.914 -0.012 0.000 2.261 136 V HA -0.297 3.822 4.120 -0.001 0.000 0.246 136 V C 2.463 178.551 176.094 -0.010 0.000 1.047 136 V CA 2.289 64.580 62.300 -0.016 0.000 1.015 136 V CB -1.297 30.525 31.823 -0.002 0.000 0.642 136 V HN 0.502 nan 8.190 nan 0.000 0.446 137 T N 0.530 115.083 114.554 -0.001 0.000 2.699 137 T HA -0.254 4.095 4.350 -0.001 0.000 0.268 137 T C 1.905 176.604 174.700 -0.002 0.000 1.036 137 T CA 2.092 64.194 62.100 0.002 0.000 1.147 137 T CB -0.402 68.469 68.868 0.004 0.000 0.862 137 T HN 0.395 nan 8.240 nan 0.000 0.446 138 L N 0.152 121.369 121.223 -0.010 0.000 2.083 138 L HA -0.027 4.313 4.340 -0.001 0.000 0.209 138 L C 2.165 179.017 176.870 -0.030 0.000 1.083 138 L CA 1.304 56.135 54.840 -0.016 0.000 0.752 138 L CB -0.222 41.826 42.059 -0.018 0.000 0.899 138 L HN 0.279 nan 8.230 nan 0.000 0.433 139 L N -0.588 120.597 121.223 -0.063 0.000 2.044 139 L HA -0.143 4.196 4.340 -0.001 0.000 0.205 139 L C 2.647 179.554 176.870 0.060 0.000 1.075 139 L CA 0.687 55.452 54.840 -0.126 0.000 0.747 139 L CB -0.568 41.321 42.059 -0.283 0.000 0.903 139 L HN 0.120 nan 8.230 nan 0.000 0.435 140 K N 0.775 121.218 120.400 0.072 0.000 2.152 140 K HA -0.200 4.119 4.320 -0.001 0.000 0.206 140 K C 1.845 178.479 176.600 0.057 0.000 1.048 140 K CA 1.613 57.965 56.287 0.108 0.000 0.933 140 K CB -0.369 32.168 32.500 0.062 0.000 0.721 140 K HN 0.610 nan 8.250 nan 0.000 0.447 141 E N 0.374 120.590 120.200 0.027 0.000 2.107 141 E HA -0.080 4.270 4.350 -0.001 0.000 0.191 141 E C 1.897 178.487 176.600 -0.016 0.000 0.982 141 E CA 0.868 57.268 56.400 -0.001 0.000 0.809 141 E CB -0.440 29.258 29.700 -0.003 0.000 0.756 141 E HN -0.098 nan 8.360 nan 0.000 0.459 142 V N 1.030 120.956 119.914 0.019 0.000 2.490 142 V HA -0.027 4.093 4.120 -0.001 0.000 0.250 142 V C 1.074 177.106 176.094 -0.103 0.000 1.061 142 V CA 1.262 63.571 62.300 0.015 0.000 1.064 142 V CB -0.618 31.272 31.823 0.111 0.000 0.670 142 V HN 0.578 nan 8.190 nan 0.000 0.461 143 A N -0.883 121.888 122.820 -0.080 0.000 2.522 143 A HA 0.436 4.755 4.320 -0.001 0.000 0.291 143 A C -1.393 176.062 177.584 -0.216 0.000 1.039 143 A CA -0.325 51.386 52.037 -0.544 0.000 0.643 143 A CB 0.438 18.401 19.000 -1.728 0.000 1.310 143 A HN 0.081 nan 8.150 nan 0.000 0.436 144 D N 0.764 120.993 120.400 -0.284 0.000 2.608 144 D HA 0.491 5.130 4.640 -0.001 0.000 0.224 144 D C -0.725 175.756 176.300 0.302 0.000 1.123 144 D CA 0.386 54.429 54.000 0.072 0.000 1.030 144 D CB -0.809 40.039 40.800 0.080 0.000 1.093 144 D HN 0.261 nan 8.370 nan 0.000 0.497 145 F N 1.058 121.183 119.950 0.291 0.000 2.418 145 F HA 0.151 4.677 4.527 -0.001 0.000 0.341 145 F C 1.133 177.001 175.800 0.114 0.000 1.120 145 F CA -0.653 57.549 58.000 0.336 0.000 1.232 145 F CB 0.622 39.772 39.000 0.250 0.000 1.175 145 F HN 0.121 nan 8.300 nan 0.000 0.569 146 D N 3.534 124.061 120.400 0.212 0.000 2.317 146 D HA 0.324 4.963 4.640 -0.001 0.000 0.252 146 D C -0.710 175.580 176.300 -0.018 0.000 1.174 146 D CA 0.113 54.087 54.000 -0.044 0.000 0.866 146 D CB 0.272 40.913 40.800 -0.264 0.000 1.127 146 D HN 0.321 nan 8.370 nan 0.000 0.467 147 I N 2.606 123.151 120.570 -0.043 0.000 2.509 147 I HA 0.287 4.456 4.170 -0.001 0.000 0.293 147 I C -0.182 175.906 176.117 -0.049 0.000 1.020 147 I CA -0.816 60.488 61.300 0.006 0.000 1.088 147 I CB 2.029 40.042 38.000 0.022 0.000 1.267 147 I HN 0.247 nan 8.210 nan 0.000 0.430 148 S N 4.717 120.424 115.700 0.012 0.000 2.503 148 S HA 0.761 5.230 4.470 -0.001 0.000 0.301 148 S C -0.434 174.139 174.600 -0.045 0.000 1.087 148 S CA -0.678 57.513 58.200 -0.015 0.000 1.042 148 S CB 2.277 65.503 63.200 0.044 0.000 1.043 148 S HN 0.471 nan 8.310 nan 0.000 0.489 149 V N -0.543 119.346 119.914 -0.042 0.000 3.141 149 V HA 1.028 5.147 4.120 -0.001 0.000 0.312 149 V C -0.207 175.865 176.094 -0.037 0.000 1.157 149 V CA -1.412 60.870 62.300 -0.030 0.000 1.041 149 V CB 1.227 33.052 31.823 0.003 0.000 1.071 149 V HN 0.953 nan 8.190 nan 0.000 0.441 150 A N 0.850 123.659 122.820 -0.019 0.000 2.316 150 A HA 0.963 5.282 4.320 -0.001 0.000 0.284 150 A C 0.195 177.682 177.584 -0.162 0.000 1.115 150 A CA 0.036 52.008 52.037 -0.110 0.000 0.812 150 A CB 0.725 19.682 19.000 -0.071 0.000 1.064 150 A HN 2.340 nan 8.150 nan 0.000 0.489 151 A N 0.817 123.421 122.820 -0.360 0.000 2.454 151 A HA 0.733 5.052 4.320 -0.001 0.000 0.302 151 A C -1.648 175.530 177.584 -0.677 0.000 1.079 151 A CA -0.450 51.451 52.037 -0.226 0.000 0.731 151 A CB 0.930 19.983 19.000 0.088 0.000 1.299 151 A HN 0.818 nan 8.150 nan 0.000 0.413 152 Y N 1.505 121.693 120.300 -0.186 0.000 2.646 152 Y HA 0.367 4.916 4.550 -0.001 0.000 0.334 152 Y C -2.096 173.332 175.900 -0.788 0.000 1.004 152 Y CA -2.076 55.828 58.100 -0.328 0.000 1.301 152 Y CB 1.360 39.755 38.460 -0.107 0.000 1.093 152 Y HN 0.516 nan 8.280 nan 0.000 0.530 153 P HA -0.180 nan 4.420 nan 0.000 0.217 153 P C 0.297 177.314 177.300 -0.473 0.000 1.148 153 P CA 1.674 64.093 63.100 -1.135 0.000 0.828 153 P CB 0.372 31.685 31.700 -0.646 0.000 0.783 154 E N -1.092 118.959 120.200 -0.249 0.000 2.496 154 E HA 0.251 4.601 4.350 -0.001 0.000 0.200 154 E C -0.720 175.849 176.600 -0.053 0.000 1.016 154 E CA -0.309 56.031 56.400 -0.100 0.000 0.962 154 E CB 0.307 29.974 29.700 -0.056 0.000 1.071 154 E HN -0.179 nan 8.360 nan 0.000 0.457 155 V N 1.868 121.757 119.914 -0.042 0.000 3.401 155 V HA -0.236 3.883 4.120 -0.001 0.000 0.488 155 V C 0.068 176.146 176.094 -0.026 0.000 0.682 155 V CA 0.211 62.519 62.300 0.012 0.000 2.033 155 V CB -0.906 30.922 31.823 0.009 0.000 2.477 155 V HN 0.618 nan 8.190 nan 0.000 0.503 156 H N 7.413 126.367 119.070 -0.194 0.000 2.928 156 H HA 0.108 4.663 4.556 -0.001 0.000 0.338 156 H C -1.459 173.729 175.328 -0.233 0.000 1.047 156 H CA -0.475 55.297 56.048 -0.460 0.000 1.435 156 H CB 1.661 30.985 29.762 -0.730 0.000 1.428 156 H HN 0.397 nan 8.280 nan 0.000 0.590 157 P HA -0.178 nan 4.420 nan 0.000 0.217 157 P C 0.840 178.096 177.300 -0.073 0.000 1.151 157 P CA 1.745 64.669 63.100 -0.293 0.000 0.849 157 P CB 0.265 31.732 31.700 -0.389 0.000 0.787 158 E N -0.664 119.620 120.200 0.140 0.000 2.170 158 E HA 0.105 4.455 4.350 -0.001 0.000 0.191 158 E C 0.919 177.581 176.600 0.104 0.000 0.981 158 E CA -0.087 56.408 56.400 0.158 0.000 0.830 158 E CB -0.328 29.500 29.700 0.214 0.000 0.775 158 E HN 0.127 nan 8.360 nan 0.000 0.470 159 A N 1.435 124.328 122.820 0.120 0.000 2.603 159 A HA 0.061 4.380 4.320 -0.001 0.000 0.235 159 A C 1.388 178.987 177.584 0.025 0.000 1.035 159 A CA 1.191 53.254 52.037 0.042 0.000 0.755 159 A CB 0.069 19.092 19.000 0.038 0.000 0.954 159 A HN 0.296 nan 8.150 nan 0.000 0.511 160 K N 0.974 121.382 120.400 0.013 0.000 2.365 160 K HA 0.361 4.680 4.320 -0.001 0.000 0.197 160 K C 0.892 177.497 176.600 0.008 0.000 1.042 160 K CA 1.432 57.725 56.287 0.009 0.000 0.987 160 K CB -0.145 32.358 32.500 0.004 0.000 0.779 160 K HN 1.476 nan 8.250 nan 0.000 0.484 161 S N -3.262 112.445 115.700 0.011 0.000 2.547 161 S HA 0.576 5.045 4.470 -0.001 0.000 0.270 161 S C 0.896 175.512 174.600 0.027 0.000 1.150 161 S CA 0.033 58.242 58.200 0.015 0.000 0.850 161 S CB 1.412 64.618 63.200 0.009 0.000 1.118 161 S HN 0.577 nan 8.310 nan 0.000 0.461 162 A N 2.151 124.991 122.820 0.034 0.000 1.883 162 A HA -0.104 4.216 4.320 -0.001 0.000 0.217 162 A C 1.932 179.554 177.584 0.064 0.000 1.186 162 A CA 2.368 54.440 52.037 0.059 0.000 0.624 162 A CB -1.175 17.860 19.000 0.059 0.000 0.822 162 A HN 0.799 nan 8.150 nan 0.000 0.444 163 Q N -0.214 119.608 119.800 0.038 0.000 2.084 163 Q HA -0.051 4.288 4.340 -0.001 0.000 0.202 163 Q C 2.095 178.106 176.000 0.017 0.000 0.978 163 Q CA 2.270 58.086 55.803 0.023 0.000 0.844 163 Q CB -0.686 28.057 28.738 0.007 0.000 0.898 163 Q HN 0.565 nan 8.270 nan 0.000 0.426 164 A N 0.134 122.960 122.820 0.011 0.000 1.877 164 A HA -0.217 4.103 4.320 -0.001 0.000 0.216 164 A C 1.986 179.572 177.584 0.003 0.000 1.186 164 A CA 1.941 53.976 52.037 -0.004 0.000 0.620 164 A CB -1.021 17.973 19.000 -0.010 0.000 0.822 164 A HN 0.534 nan 8.150 nan 0.000 0.443 165 D N -0.826 119.592 120.400 0.030 0.000 2.117 165 D HA -0.130 4.509 4.640 -0.001 0.000 0.197 165 D C 1.761 178.118 176.300 0.095 0.000 0.987 165 D CA 1.141 55.173 54.000 0.054 0.000 0.829 165 D CB -0.174 40.676 40.800 0.083 0.000 0.961 165 D HN 0.242 nan 8.370 nan 0.000 0.460 166 L N 0.181 121.468 121.223 0.107 0.000 2.046 166 L HA -0.064 4.275 4.340 -0.001 0.000 0.208 166 L C 2.120 179.009 176.870 0.032 0.000 1.077 166 L CA 1.470 56.370 54.840 0.101 0.000 0.747 166 L CB -0.480 41.614 42.059 0.058 0.000 0.896 166 L HN 0.165 nan 8.230 nan 0.000 0.432 167 L N -0.835 120.391 121.223 0.006 0.000 2.093 167 L HA -0.213 4.126 4.340 -0.001 0.000 0.208 167 L C 2.149 179.005 176.870 -0.023 0.000 1.085 167 L CA 1.617 56.446 54.840 -0.018 0.000 0.755 167 L CB -0.729 41.313 42.059 -0.027 0.000 0.904 167 L HN 0.432 nan 8.230 nan 0.000 0.435 168 N N -0.020 118.668 118.700 -0.021 0.000 2.166 168 N HA -0.211 4.528 4.740 -0.001 0.000 0.186 168 N C 1.787 177.294 175.510 -0.005 0.000 1.019 168 N CA 0.714 53.738 53.050 -0.042 0.000 0.856 168 N CB -0.076 38.371 38.487 -0.067 0.000 0.993 168 N HN 0.143 nan 8.380 nan 0.000 0.426 169 L N 2.068 123.316 121.223 0.042 0.000 2.017 169 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 169 L C 2.121 179.003 176.870 0.020 0.000 1.073 169 L CA 1.787 56.668 54.840 0.068 0.000 0.745 169 L CB -0.593 41.544 42.059 0.131 0.000 0.894 169 L HN 0.011 nan 8.230 nan 0.000 0.432 170 K N -0.544 119.853 120.400 -0.004 0.000 2.032 170 K HA -0.283 4.036 4.320 -0.001 0.000 0.209 170 K C 2.399 178.985 176.600 -0.023 0.000 1.048 170 K CA 1.720 57.993 56.287 -0.024 0.000 0.927 170 K CB -0.211 32.267 32.500 -0.037 0.000 0.712 170 K HN 0.252 nan 8.250 nan 0.000 0.441 171 R N 1.384 121.868 120.500 -0.027 0.000 2.112 171 R HA -0.206 4.133 4.340 -0.001 0.000 0.242 171 R C 2.305 178.592 176.300 -0.023 0.000 1.137 171 R CA 2.329 58.409 56.100 -0.033 0.000 0.944 171 R CB -0.285 29.983 30.300 -0.054 0.000 0.857 171 R HN 0.178 nan 8.270 nan 0.000 0.435 172 K N -0.336 120.057 120.400 -0.013 0.000 2.032 172 K HA -0.140 4.179 4.320 -0.001 0.000 0.209 172 K C 1.860 178.460 176.600 -0.000 0.000 1.048 172 K CA 1.969 58.257 56.287 0.001 0.000 0.927 172 K CB -0.115 32.398 32.500 0.022 0.000 0.712 172 K HN 0.157 nan 8.250 nan 0.000 0.441 173 V N 2.107 122.019 119.914 -0.003 0.000 2.295 173 V HA -0.230 3.889 4.120 -0.001 0.000 0.246 173 V C 1.600 177.685 176.094 -0.014 0.000 1.049 173 V CA 2.134 64.428 62.300 -0.010 0.000 1.024 173 V CB -0.572 31.241 31.823 -0.017 0.000 0.648 173 V HN 0.375 nan 8.190 nan 0.000 0.447 174 D N 0.323 120.712 120.400 -0.018 0.000 2.389 174 D HA -0.103 4.536 4.640 -0.001 0.000 0.221 174 D C 1.892 178.184 176.300 -0.013 0.000 0.974 174 D CA 1.288 55.277 54.000 -0.019 0.000 0.923 174 D CB -0.127 40.660 40.800 -0.022 0.000 0.892 174 D HN 0.497 nan 8.370 nan 0.000 0.518 175 A N -0.484 122.330 122.820 -0.010 0.000 2.123 175 A HA 0.421 4.740 4.320 -0.001 0.000 0.214 175 A C 1.479 179.063 177.584 0.000 0.000 1.152 175 A CA 0.938 52.972 52.037 -0.005 0.000 0.728 175 A CB 0.278 19.276 19.000 -0.002 0.000 0.814 175 A HN 0.224 nan 8.150 nan 0.000 0.464 176 G N -0.672 108.127 108.800 -0.001 0.000 2.565 176 G HA2 0.234 4.194 3.960 -0.001 0.000 0.156 176 G HA3 0.234 4.194 3.960 -0.001 0.000 0.156 176 G C -0.235 174.668 174.900 0.005 0.000 1.074 176 G CA -0.158 44.945 45.100 0.005 0.000 0.804 176 G HN 1.514 nan 8.290 nan 0.000 0.496 177 V N -2.349 117.560 119.914 -0.008 0.000 2.881 177 V HA 0.827 4.946 4.120 -0.001 0.000 0.316 177 V C 0.791 176.864 176.094 -0.035 0.000 1.070 177 V CA -0.519 61.770 62.300 -0.019 0.000 0.976 177 V CB 1.943 33.755 31.823 -0.018 0.000 1.038 177 V HN 0.057 nan 8.190 nan 0.000 0.446 178 N N 1.109 119.772 118.700 -0.062 0.000 2.414 178 N HA 0.218 4.957 4.740 -0.001 0.000 0.177 178 N C 0.319 175.782 175.510 -0.077 0.000 1.062 178 N CA 0.361 53.362 53.050 -0.082 0.000 0.890 178 N CB 0.166 38.570 38.487 -0.138 0.000 1.070 178 N HN 0.878 nan 8.380 nan 0.000 0.454 179 R N -0.895 119.562 120.500 -0.072 0.000 2.692 179 R HA 0.792 5.131 4.340 -0.001 0.000 0.269 179 R C -1.944 174.337 176.300 -0.032 0.000 1.030 179 R CA -1.060 55.011 56.100 -0.048 0.000 0.882 179 R CB 1.022 31.294 30.300 -0.046 0.000 1.250 179 R HN -0.105 nan 8.270 nan 0.000 0.465 180 A N 2.317 125.129 122.820 -0.015 0.000 2.355 180 A HA 0.773 5.092 4.320 -0.001 0.000 0.324 180 A C -0.743 176.834 177.584 -0.011 0.000 1.117 180 A CA -1.018 51.015 52.037 -0.007 0.000 0.785 180 A CB 1.158 20.174 19.000 0.027 0.000 1.254 180 A HN 0.621 nan 8.150 nan 0.000 0.453 181 I N 1.815 122.359 120.570 -0.043 0.000 2.436 181 I HA 0.335 4.504 4.170 -0.001 0.000 0.289 181 I C 0.672 176.767 176.117 -0.035 0.000 1.010 181 I CA -0.527 60.739 61.300 -0.058 0.000 1.098 181 I CB 2.385 40.277 38.000 -0.179 0.000 1.266 181 I HN 0.807 nan 8.210 nan 0.000 0.434 182 T N 1.750 116.323 114.554 0.032 0.000 2.868 182 T HA 0.265 4.614 4.350 -0.001 0.000 0.292 182 T C -0.083 174.658 174.700 0.068 0.000 1.028 182 T CA -0.571 61.529 62.100 0.001 0.000 1.059 182 T CB 1.525 70.467 68.868 0.123 0.000 0.991 182 T HN 0.522 nan 8.240 nan 0.000 0.531 183 Q N 1.141 120.875 119.800 -0.111 0.000 2.454 183 Q HA 0.348 4.687 4.340 -0.001 0.000 0.247 183 Q C -0.259 175.784 176.000 0.071 0.000 1.028 183 Q CA -0.548 55.215 55.803 -0.067 0.000 0.910 183 Q CB -0.037 28.591 28.738 -0.183 0.000 1.276 183 Q HN 0.661 nan 8.270 nan 0.000 0.489 184 F N 1.621 121.615 119.950 0.073 0.000 2.490 184 F HA 0.533 5.060 4.527 -0.001 0.000 0.336 184 F C -0.261 175.461 175.800 -0.129 0.000 1.178 184 F CA -0.923 57.039 58.000 -0.062 0.000 1.301 184 F CB 0.172 39.040 39.000 -0.220 0.000 1.175 184 F HN 0.421 nan 8.300 nan 0.000 0.593 185 F N -1.552 118.194 119.950 -0.340 0.000 2.713 185 F HA 0.641 5.168 4.527 -0.001 0.000 0.311 185 F C -1.281 174.164 175.800 -0.591 0.000 1.141 185 F CA -1.717 56.039 58.000 -0.406 0.000 0.939 185 F CB 0.873 39.783 39.000 -0.149 0.000 1.325 185 F HN 0.414 nan 8.300 nan 0.000 0.453 186 F N -0.806 119.348 119.950 0.340 0.000 2.784 186 F HA 0.239 4.765 4.527 -0.001 0.000 0.323 186 F C 0.138 176.235 175.800 0.496 0.000 1.085 186 F CA -0.246 57.934 58.000 0.299 0.000 1.196 186 F CB 0.606 39.730 39.000 0.207 0.000 1.053 186 F HN 0.511 nan 8.300 nan 0.000 0.578 187 D N 0.760 121.547 120.400 0.644 0.000 2.396 187 D HA 0.251 4.890 4.640 -0.001 0.000 0.225 187 D C 1.075 177.680 176.300 0.509 0.000 1.121 187 D CA 0.021 54.346 54.000 0.542 0.000 0.853 187 D CB 1.370 42.405 40.800 0.393 0.000 1.043 187 D HN -0.063 nan 8.370 nan 0.000 0.500 188 V N 3.947 124.147 119.914 0.477 0.000 2.332 188 V HA -0.256 3.863 4.120 -0.001 0.000 0.248 188 V C 2.161 178.421 176.094 0.277 0.000 1.055 188 V CA 1.741 64.299 62.300 0.429 0.000 1.038 188 V CB -0.689 31.329 31.823 0.326 0.000 0.651 188 V HN 0.637 nan 8.190 nan 0.000 0.450 189 E N 0.502 120.830 120.200 0.212 0.000 2.070 189 E HA -0.222 4.127 4.350 -0.001 0.000 0.197 189 E C 2.456 179.109 176.600 0.090 0.000 1.004 189 E CA 1.787 58.268 56.400 0.136 0.000 0.805 189 E CB -0.299 29.474 29.700 0.121 0.000 0.744 189 E HN 0.574 nan 8.360 nan 0.000 0.451 190 S N 0.314 116.070 115.700 0.093 0.000 2.374 190 S HA -0.221 4.248 4.470 -0.001 0.000 0.227 190 S C 1.744 176.311 174.600 -0.055 0.000 1.037 190 S CA 1.489 59.706 58.200 0.028 0.000 1.024 190 S CB -0.426 62.794 63.200 0.033 0.000 0.861 190 S HN 0.383 nan 8.310 nan 0.000 0.456 191 Y N 1.890 122.009 120.300 -0.303 0.000 2.163 191 Y HA -0.114 4.436 4.550 -0.001 0.000 0.288 191 Y C 1.901 177.731 175.900 -0.116 0.000 1.136 191 Y CA 1.115 58.947 58.100 -0.446 0.000 1.147 191 Y CB -0.534 37.333 38.460 -0.988 0.000 0.987 191 Y HN 0.067 nan 8.280 nan 0.000 0.509 192 L N 1.061 122.203 121.223 -0.135 0.000 2.012 192 L HA -0.219 4.121 4.340 -0.001 0.000 0.210 192 L C 2.534 179.297 176.870 -0.178 0.000 1.073 192 L CA 1.770 56.516 54.840 -0.158 0.000 0.748 192 L CB -1.296 40.787 42.059 0.040 0.000 0.891 192 L HN 0.264 nan 8.230 nan 0.000 0.431 193 R N -1.751 118.700 120.500 -0.083 0.000 2.081 193 R HA -0.207 4.132 4.340 -0.001 0.000 0.235 193 R C 2.280 178.532 176.300 -0.080 0.000 1.131 193 R CA 1.516 57.581 56.100 -0.058 0.000 0.960 193 R CB -0.760 29.538 30.300 -0.003 0.000 0.856 193 R HN 0.248 nan 8.270 nan 0.000 0.436 194 F N 2.015 121.825 119.950 -0.232 0.000 2.095 194 F HA -0.168 4.359 4.527 -0.001 0.000 0.298 194 F C 2.499 178.132 175.800 -0.278 0.000 1.104 194 F CA 1.420 59.282 58.000 -0.230 0.000 1.232 194 F CB -0.129 38.721 39.000 -0.250 0.000 0.987 194 F HN -0.192 nan 8.300 nan 0.000 0.475 195 R N 0.359 120.592 120.500 -0.446 0.000 2.105 195 R HA -0.163 4.176 4.340 -0.001 0.000 0.239 195 R C 1.819 177.896 176.300 -0.371 0.000 1.135 195 R CA 1.805 57.602 56.100 -0.504 0.000 0.967 195 R CB -0.639 29.317 30.300 -0.574 0.000 0.861 195 R HN 0.374 nan 8.270 nan 0.000 0.442 196 D N -0.294 119.938 120.400 -0.281 0.000 2.123 196 D HA -0.092 4.548 4.640 -0.001 0.000 0.200 196 D C 1.982 178.155 176.300 -0.212 0.000 0.976 196 D CA 0.892 54.773 54.000 -0.198 0.000 0.831 196 D CB -0.131 40.590 40.800 -0.132 0.000 0.974 196 D HN 0.181 nan 8.370 nan 0.000 0.469 197 R N 0.158 120.511 120.500 -0.244 0.000 2.120 197 R HA -0.073 4.267 4.340 -0.001 0.000 0.234 197 R C 2.446 178.566 176.300 -0.300 0.000 1.123 197 R CA 0.658 56.621 56.100 -0.229 0.000 0.975 197 R CB -0.483 29.700 30.300 -0.195 0.000 0.866 197 R HN 0.218 nan 8.270 nan 0.000 0.446 198 C N -0.341 118.682 119.300 -0.462 0.000 2.436 198 C HA -0.088 4.371 4.460 -0.001 0.000 0.277 198 C C 2.718 177.557 174.990 -0.252 0.000 1.241 198 C CA 0.757 59.514 59.018 -0.434 0.000 1.721 198 C CB -0.762 26.643 27.740 -0.559 0.000 2.043 198 C HN 0.388 nan 8.230 nan 0.000 0.472 199 V N 0.242 120.026 119.914 -0.216 0.000 2.427 199 V HA -0.145 3.974 4.120 -0.001 0.000 0.248 199 V C 2.536 178.558 176.094 -0.121 0.000 1.051 199 V CA 2.585 64.798 62.300 -0.145 0.000 1.048 199 V CB -0.558 31.191 31.823 -0.124 0.000 0.666 199 V HN 0.626 nan 8.190 nan 0.000 0.456 200 S N -0.404 115.219 115.700 -0.129 0.000 2.469 200 S HA 0.008 4.478 4.470 -0.001 0.000 0.238 200 S C 1.736 176.280 174.600 -0.093 0.000 0.998 200 S CA 1.276 59.416 58.200 -0.100 0.000 0.957 200 S CB -0.301 62.839 63.200 -0.099 0.000 0.764 200 S HN 0.844 nan 8.310 nan 0.000 0.514 201 A N -0.595 122.157 122.820 -0.113 0.000 2.308 201 A HA 0.570 4.890 4.320 -0.001 0.000 0.217 201 A C 1.517 179.051 177.584 -0.083 0.000 1.216 201 A CA 0.652 52.632 52.037 -0.095 0.000 0.864 201 A CB -0.551 18.383 19.000 -0.111 0.000 0.902 201 A HN 1.199 nan 8.150 nan 0.000 0.499 202 G N -0.465 108.284 108.800 -0.086 0.000 2.157 202 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.248 202 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.248 202 G C 0.097 174.954 174.900 -0.072 0.000 0.979 202 G CA 0.103 45.161 45.100 -0.071 0.000 0.650 202 G HN 0.457 nan 8.290 nan 0.000 0.529 203 I N 2.056 122.571 120.570 -0.092 0.000 2.421 203 I HA 0.201 4.370 4.170 -0.001 0.000 0.291 203 I C 1.341 177.409 176.117 -0.081 0.000 1.089 203 I CA 0.504 61.752 61.300 -0.087 0.000 1.354 203 I CB 0.792 38.725 38.000 -0.113 0.000 1.413 203 I HN 0.369 nan 8.210 nan 0.000 0.513 204 D N 5.097 125.461 120.400 -0.061 0.000 2.349 204 D HA -0.004 4.635 4.640 -0.001 0.000 0.224 204 D C 0.412 176.681 176.300 -0.050 0.000 1.029 204 D CA -0.108 53.859 54.000 -0.054 0.000 0.879 204 D CB 0.148 40.922 40.800 -0.043 0.000 0.906 204 D HN 0.282 nan 8.370 nan 0.000 0.528 205 V N -2.662 117.221 119.914 -0.052 0.000 2.975 205 V HA 0.528 4.647 4.120 -0.001 0.000 0.318 205 V C 0.034 176.100 176.094 -0.046 0.000 1.077 205 V CA -1.376 60.897 62.300 -0.045 0.000 1.000 205 V CB 1.570 33.371 31.823 -0.038 0.000 1.066 205 V HN -0.057 nan 8.190 nan 0.000 0.452 206 E N 1.816 121.995 120.200 -0.036 0.000 2.383 206 E HA 0.279 4.629 4.350 -0.001 0.000 0.264 206 E C -0.506 176.090 176.600 -0.006 0.000 1.050 206 E CA -0.472 55.910 56.400 -0.029 0.000 0.896 206 E CB 0.793 30.478 29.700 -0.026 0.000 0.982 206 E HN 0.597 nan 8.360 nan 0.000 0.424 207 I N 6.241 126.822 120.570 0.019 0.000 2.317 207 I HA 0.186 4.356 4.170 -0.001 0.000 0.286 207 I C -0.042 176.177 176.117 0.170 0.000 1.119 207 I CA -0.457 60.901 61.300 0.097 0.000 1.228 207 I CB -0.885 37.167 38.000 0.086 0.000 1.476 207 I HN 0.540 nan 8.210 nan 0.000 0.514 208 I N 7.703 128.310 120.570 0.062 0.000 2.664 208 I HA 0.046 4.215 4.170 -0.001 0.000 0.284 208 I C -1.678 174.429 176.117 -0.017 0.000 1.154 208 I CA -1.222 60.064 61.300 -0.024 0.000 1.402 208 I CB 0.238 38.207 38.000 -0.053 0.000 1.395 208 I HN 0.167 nan 8.210 nan 0.000 0.545 209 P HA 0.057 nan 4.420 nan 0.000 0.271 209 P C -0.066 177.170 177.300 -0.108 0.000 1.216 209 P CA -0.144 62.887 63.100 -0.114 0.000 0.771 209 P CB 0.798 32.266 31.700 -0.386 0.000 0.864 210 G N 4.671 113.478 108.800 0.013 0.000 2.356 210 G HA2 0.428 4.387 3.960 -0.001 0.000 0.312 210 G HA3 0.428 4.387 3.960 -0.001 0.000 0.312 210 G C -0.172 174.632 174.900 -0.160 0.000 1.096 210 G CA -0.438 44.584 45.100 -0.129 0.000 0.950 210 G HN 0.377 nan 8.290 nan 0.000 0.428 211 I N 3.134 123.466 120.570 -0.397 0.000 2.342 211 I HA 0.213 4.383 4.170 -0.001 0.000 0.291 211 I C -0.306 175.791 176.117 -0.034 0.000 1.010 211 I CA -0.906 60.216 61.300 -0.297 0.000 1.308 211 I CB 1.431 39.156 38.000 -0.458 0.000 1.400 211 I HN 0.240 nan 8.210 nan 0.000 0.488 212 L N 10.336 131.581 121.223 0.037 0.000 2.283 212 L HA 0.541 4.881 4.340 -0.001 0.000 0.281 212 L C -2.295 174.652 176.870 0.128 0.000 1.033 212 L CA -1.515 53.369 54.840 0.074 0.000 0.848 212 L CB 1.098 43.041 42.059 -0.194 0.000 1.226 212 L HN 0.295 nan 8.230 nan 0.000 0.429 213 P HA 0.105 nan 4.420 nan 0.000 0.281 213 P C -0.762 176.615 177.300 0.128 0.000 1.286 213 P CA -0.127 63.073 63.100 0.167 0.000 0.772 213 P CB 1.192 32.984 31.700 0.154 0.000 0.862 214 V N 3.897 123.913 119.914 0.171 0.000 2.408 214 V HA 0.092 4.211 4.120 -0.001 0.000 0.267 214 V C 1.610 177.780 176.094 0.126 0.000 1.047 214 V CA 0.540 62.894 62.300 0.091 0.000 0.937 214 V CB 0.619 32.450 31.823 0.014 0.000 0.999 214 V HN 0.715 nan 8.190 nan 0.000 0.472 215 S N 2.736 118.471 115.700 0.058 0.000 2.613 215 S HA 0.144 4.613 4.470 -0.001 0.000 0.235 215 S C 0.769 175.399 174.600 0.049 0.000 1.073 215 S CA -0.183 58.074 58.200 0.094 0.000 0.899 215 S CB 0.136 63.376 63.200 0.067 0.000 0.818 215 S HN 0.586 nan 8.310 nan 0.000 0.484 216 N N 0.796 119.480 118.700 -0.028 0.000 2.707 216 N HA 0.308 5.047 4.740 -0.001 0.000 0.235 216 N C -0.164 175.253 175.510 -0.155 0.000 1.028 216 N CA -0.629 52.389 53.050 -0.053 0.000 0.906 216 N CB 0.477 38.935 38.487 -0.048 0.000 1.131 216 N HN 0.218 nan 8.380 nan 0.000 0.509 217 F N 4.126 123.840 119.950 -0.393 0.000 2.134 217 F HA -0.046 4.480 4.527 -0.001 0.000 0.299 217 F C 1.819 177.431 175.800 -0.313 0.000 1.097 217 F CA 1.549 59.191 58.000 -0.597 0.000 1.264 217 F CB 0.248 38.699 39.000 -0.916 0.000 1.001 217 F HN 0.385 nan 8.300 nan 0.000 0.479 218 K N -0.379 119.874 120.400 -0.244 0.000 2.044 218 K HA -0.238 4.082 4.320 -0.001 0.000 0.210 218 K C 2.045 178.477 176.600 -0.280 0.000 1.049 218 K CA 1.805 57.943 56.287 -0.248 0.000 0.927 218 K CB -0.323 32.130 32.500 -0.078 0.000 0.713 218 K HN 0.314 nan 8.250 nan 0.000 0.443 219 Q N -0.289 119.389 119.800 -0.202 0.000 2.172 219 Q HA -0.021 4.318 4.340 -0.001 0.000 0.200 219 Q C 2.080 177.986 176.000 -0.157 0.000 0.964 219 Q CA 1.222 56.941 55.803 -0.140 0.000 0.855 219 Q CB -0.134 28.552 28.738 -0.088 0.000 0.918 219 Q HN 0.328 nan 8.270 nan 0.000 0.444 220 A N 1.440 124.090 122.820 -0.284 0.000 1.873 220 A HA -0.174 4.145 4.320 -0.001 0.000 0.215 220 A C 2.132 179.583 177.584 -0.221 0.000 1.186 220 A CA 1.646 53.521 52.037 -0.270 0.000 0.616 220 A CB -0.403 18.392 19.000 -0.343 0.000 0.823 220 A HN 0.284 nan 8.150 nan 0.000 0.442 221 K N 0.033 120.113 120.400 -0.533 0.000 2.147 221 K HA -0.162 4.158 4.320 -0.001 0.000 0.205 221 K C 1.873 178.369 176.600 -0.174 0.000 1.049 221 K CA 1.631 57.644 56.287 -0.456 0.000 0.936 221 K CB -0.140 31.885 32.500 -0.790 0.000 0.722 221 K HN 0.465 nan 8.250 nan 0.000 0.446 222 K N -0.454 119.860 120.400 -0.143 0.000 2.062 222 K HA -0.104 4.215 4.320 -0.001 0.000 0.205 222 K C 1.970 178.573 176.600 0.004 0.000 1.051 222 K CA 1.229 57.474 56.287 -0.070 0.000 0.941 222 K CB -0.187 32.267 32.500 -0.077 0.000 0.719 222 K HN 0.114 nan 8.250 nan 0.000 0.440 223 F N 1.539 121.460 119.950 -0.048 0.000 2.234 223 F HA -0.173 4.353 4.527 -0.001 0.000 0.299 223 F C 2.195 178.082 175.800 0.146 0.000 1.087 223 F CA 1.043 59.065 58.000 0.036 0.000 1.340 223 F CB 0.043 39.057 39.000 0.025 0.000 1.031 223 F HN -0.012 nan 8.300 nan 0.000 0.500 224 A N -0.263 122.817 122.820 0.435 0.000 1.897 224 A HA -0.167 4.152 4.320 -0.001 0.000 0.215 224 A C 1.761 179.410 177.584 0.107 0.000 1.181 224 A CA 1.828 54.070 52.037 0.342 0.000 0.620 224 A CB -0.821 18.400 19.000 0.368 0.000 0.821 224 A HN 0.335 nan 8.150 nan 0.000 0.443 225 D N -0.638 119.788 120.400 0.043 0.000 2.263 225 D HA -0.082 4.557 4.640 -0.001 0.000 0.208 225 D C 1.797 178.065 176.300 -0.053 0.000 0.971 225 D CA 1.057 55.048 54.000 -0.015 0.000 0.867 225 D CB -0.205 40.573 40.800 -0.036 0.000 0.929 225 D HN 0.489 nan 8.370 nan 0.000 0.492 226 M N -0.678 118.872 119.600 -0.084 0.000 2.486 226 M HA -0.008 4.471 4.480 -0.001 0.000 0.264 226 M C 1.473 177.681 176.300 -0.154 0.000 1.125 226 M CA 0.909 56.116 55.300 -0.154 0.000 1.144 226 M CB 0.337 32.771 32.600 -0.276 0.000 1.353 226 M HN -0.023 nan 8.290 nan 0.000 0.466 227 T N -3.083 111.414 114.554 -0.096 0.000 3.163 227 T HA 0.168 4.517 4.350 -0.001 0.000 0.252 227 T C 0.607 175.237 174.700 -0.118 0.000 1.056 227 T CA -0.102 61.943 62.100 -0.093 0.000 0.947 227 T CB -0.440 68.447 68.868 0.032 0.000 1.016 227 T HN 0.566 nan 8.240 nan 0.000 0.554 228 N N -0.101 118.543 118.700 -0.094 0.000 2.800 228 N HA -0.162 4.577 4.740 -0.001 0.000 0.250 228 N C -0.762 174.711 175.510 -0.061 0.000 1.078 228 N CA 0.044 53.046 53.050 -0.081 0.000 0.804 228 N CB -1.228 37.188 38.487 -0.118 0.000 1.135 228 N HN 0.353 nan 8.380 nan 0.000 0.565 229 V N 1.430 121.306 119.914 -0.064 0.000 2.546 229 V HA 0.240 4.359 4.120 -0.001 0.000 0.284 229 V C 0.959 177.091 176.094 0.064 0.000 1.050 229 V CA -0.222 62.040 62.300 -0.065 0.000 0.981 229 V CB 1.411 33.076 31.823 -0.263 0.000 0.990 229 V HN 0.178 nan 8.190 nan 0.000 0.474 230 R N 4.435 124.999 120.500 0.105 0.000 2.357 230 R HA 0.386 4.725 4.340 -0.001 0.000 0.296 230 R C -0.822 175.614 176.300 0.226 0.000 1.052 230 R CA -0.620 55.563 56.100 0.139 0.000 0.988 230 R CB 0.623 30.996 30.300 0.121 0.000 1.025 230 R HN 0.535 nan 8.270 nan 0.000 0.469 231 I N 7.656 128.312 120.570 0.144 0.000 2.361 231 I HA 0.229 4.398 4.170 -0.001 0.000 0.282 231 I C -1.860 174.238 176.117 -0.030 0.000 1.075 231 I CA -2.639 58.709 61.300 0.079 0.000 1.205 231 I CB 0.589 38.623 38.000 0.056 0.000 1.406 231 I HN 0.510 nan 8.210 nan 0.000 0.481 232 P HA -0.015 nan 4.420 nan 0.000 0.266 232 P C 0.887 177.996 177.300 -0.317 0.000 1.186 232 P CA 0.082 63.071 63.100 -0.184 0.000 0.767 232 P CB 1.186 32.765 31.700 -0.201 0.000 0.820 233 A N 4.954 127.715 122.820 -0.098 0.000 1.892 233 A HA -0.192 4.127 4.320 -0.001 0.000 0.218 233 A C 2.095 179.645 177.584 -0.056 0.000 1.188 233 A CA 2.008 54.023 52.037 -0.036 0.000 0.631 233 A CB -1.797 17.241 19.000 0.063 0.000 0.822 233 A HN 0.865 nan 8.150 nan 0.000 0.447 234 W N -0.911 120.418 121.300 0.048 0.000 2.350 234 W HA -0.191 4.468 4.660 -0.001 0.000 0.289 234 W C 1.921 178.439 176.519 -0.001 0.000 1.215 234 W CA 1.419 58.776 57.345 0.021 0.000 1.236 234 W CB -0.899 28.581 29.460 0.033 0.000 1.130 234 W HN 0.398 nan 8.180 nan 0.000 0.541 235 M N 1.699 120.724 119.600 -0.958 0.000 2.236 235 M HA 0.017 4.496 4.480 -0.001 0.000 0.266 235 M C 2.549 178.618 176.300 -0.386 0.000 1.070 235 M CA 2.132 56.899 55.300 -0.890 0.000 1.137 235 M CB -0.358 31.484 32.600 -1.263 0.000 1.378 235 M HN -0.011 nan 8.290 nan 0.000 0.426 236 A N 0.268 122.915 122.820 -0.288 0.000 1.902 236 A HA -0.177 4.142 4.320 -0.001 0.000 0.217 236 A C 1.952 179.419 177.584 -0.196 0.000 1.181 236 A CA 1.354 53.281 52.037 -0.183 0.000 0.623 236 A CB -0.608 18.388 19.000 -0.007 0.000 0.818 236 A HN 0.598 nan 8.150 nan 0.000 0.443 237 Q N -1.087 118.645 119.800 -0.113 0.000 2.167 237 Q HA -0.053 4.286 4.340 -0.001 0.000 0.202 237 Q C 2.068 177.999 176.000 -0.115 0.000 0.970 237 Q CA 0.916 56.678 55.803 -0.069 0.000 0.855 237 Q CB -0.475 28.264 28.738 0.001 0.000 0.911 237 Q HN 0.557 nan 8.270 nan 0.000 0.438 238 M N -0.655 118.854 119.600 -0.151 0.000 2.149 238 M HA -0.095 4.385 4.480 -0.001 0.000 0.261 238 M C 1.480 177.500 176.300 -0.467 0.000 1.064 238 M CA 1.325 56.468 55.300 -0.262 0.000 1.102 238 M CB -0.592 31.849 32.600 -0.265 0.000 1.369 238 M HN 0.124 nan 8.290 nan 0.000 0.408 239 F N -0.290 119.392 119.950 -0.446 0.000 2.776 239 F HA 0.074 4.600 4.527 -0.001 0.000 0.300 239 F C 1.114 176.710 175.800 -0.341 0.000 1.116 239 F CA -0.426 57.270 58.000 -0.506 0.000 1.375 239 F CB -0.028 38.316 39.000 -1.094 0.000 1.109 239 F HN 0.100 nan 8.300 nan 0.000 0.585 240 D N 0.557 120.878 120.400 -0.132 0.000 2.487 240 D HA 0.096 4.735 4.640 -0.001 0.000 0.243 240 D C 1.215 177.500 176.300 -0.025 0.000 1.154 240 D CA 1.524 55.493 54.000 -0.052 0.000 0.876 240 D CB 0.800 41.575 40.800 -0.043 0.000 1.161 240 D HN 0.528 nan 8.370 nan 0.000 0.478 241 G N 3.308 112.114 108.800 0.009 0.000 2.157 241 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.248 241 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.248 241 G C 0.878 175.790 174.900 0.021 0.000 0.979 241 G CA 0.329 45.436 45.100 0.011 0.000 0.650 241 G HN 0.559 nan 8.290 nan 0.000 0.529 242 L N 0.405 121.655 121.223 0.044 0.000 2.769 242 L HA 0.245 4.584 4.340 -0.001 0.000 0.240 242 L C 1.614 178.537 176.870 0.088 0.000 1.163 242 L CA -0.080 54.798 54.840 0.064 0.000 0.962 242 L CB 0.138 42.249 42.059 0.087 0.000 1.258 242 L HN -0.040 nan 8.230 nan 0.000 0.513 243 D N 1.102 121.551 120.400 0.082 0.000 2.172 243 D HA -0.206 4.433 4.640 -0.001 0.000 0.196 243 D C 0.833 177.167 176.300 0.057 0.000 0.999 243 D CA 1.521 55.567 54.000 0.077 0.000 0.856 243 D CB 0.102 40.939 40.800 0.062 0.000 0.934 243 D HN 0.333 nan 8.370 nan 0.000 0.453 244 D N 0.115 120.542 120.400 0.045 0.000 2.525 244 D HA 0.032 4.671 4.640 -0.001 0.000 0.229 244 D C -0.325 175.995 176.300 0.032 0.000 1.202 244 D CA -0.012 54.009 54.000 0.034 0.000 0.828 244 D CB 0.489 41.304 40.800 0.025 0.000 1.008 244 D HN 0.051 nan 8.370 nan 0.000 0.493 245 D N 0.466 120.891 120.400 0.042 0.000 2.443 245 D HA 0.279 4.918 4.640 -0.001 0.000 0.281 245 D C 1.089 177.418 176.300 0.049 0.000 1.210 245 D CA -0.580 53.441 54.000 0.036 0.000 0.875 245 D CB 0.771 41.587 40.800 0.027 0.000 1.125 245 D HN -0.054 nan 8.370 nan 0.000 0.503 246 A N 2.503 125.350 122.820 0.045 0.000 1.940 246 A HA -0.170 4.149 4.320 -0.001 0.000 0.219 246 A C 1.944 179.557 177.584 0.048 0.000 1.176 246 A CA 1.068 53.136 52.037 0.051 0.000 0.631 246 A CB -0.157 18.866 19.000 0.037 0.000 0.814 246 A HN 0.457 nan 8.150 nan 0.000 0.446 247 E N -0.412 119.806 120.200 0.031 0.000 2.051 247 E HA -0.140 4.209 4.350 -0.001 0.000 0.192 247 E C 2.158 178.772 176.600 0.023 0.000 0.991 247 E CA 1.846 58.259 56.400 0.022 0.000 0.799 247 E CB -0.500 29.207 29.700 0.011 0.000 0.748 247 E HN 0.577 nan 8.360 nan 0.000 0.449 248 T N 0.961 115.526 114.554 0.018 0.000 2.821 248 T HA -0.082 4.268 4.350 -0.001 0.000 0.267 248 T C 1.903 176.609 174.700 0.011 0.000 1.046 248 T CA 0.849 62.949 62.100 0.001 0.000 1.139 248 T CB -0.068 68.792 68.868 -0.013 0.000 0.871 248 T HN 0.155 nan 8.240 nan 0.000 0.454 249 R N 0.957 121.501 120.500 0.074 0.000 2.081 249 R HA -0.033 4.306 4.340 -0.001 0.000 0.235 249 R C 2.574 178.984 176.300 0.184 0.000 1.131 249 R CA 1.075 57.290 56.100 0.191 0.000 0.960 249 R CB -0.202 30.257 30.300 0.265 0.000 0.856 249 R HN 0.318 nan 8.270 nan 0.000 0.436 250 K N 1.209 121.676 120.400 0.112 0.000 2.026 250 K HA -0.115 4.204 4.320 -0.001 0.000 0.208 250 K C 2.122 178.762 176.600 0.067 0.000 1.048 250 K CA 1.150 57.492 56.287 0.091 0.000 0.929 250 K CB -0.026 32.507 32.500 0.056 0.000 0.713 250 K HN 0.127 nan 8.250 nan 0.000 0.439 251 L N 0.583 121.826 121.223 0.033 0.000 2.056 251 L HA -0.165 4.175 4.340 -0.001 0.000 0.207 251 L C 2.475 179.343 176.870 -0.003 0.000 1.078 251 L CA 0.774 55.621 54.840 0.011 0.000 0.749 251 L CB -0.430 41.626 42.059 -0.006 0.000 0.901 251 L HN 0.014 nan 8.230 nan 0.000 0.433 252 V N 0.364 120.250 119.914 -0.047 0.000 2.295 252 V HA -0.213 3.906 4.120 -0.001 0.000 0.246 252 V C 2.616 178.678 176.094 -0.052 0.000 1.049 252 V CA 2.116 64.332 62.300 -0.139 0.000 1.024 252 V CB -1.162 30.432 31.823 -0.382 0.000 0.648 252 V HN 0.570 nan 8.190 nan 0.000 0.447 253 G N -0.779 108.078 108.800 0.096 0.000 2.422 253 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.218 253 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.218 253 G C 1.733 176.740 174.900 0.179 0.000 1.140 253 G CA 0.962 46.224 45.100 0.269 0.000 0.775 253 G HN 0.603 nan 8.290 nan 0.000 0.545 254 A N 1.192 124.082 122.820 0.116 0.000 1.898 254 A HA -0.077 4.242 4.320 -0.001 0.000 0.216 254 A C 2.131 179.764 177.584 0.082 0.000 1.181 254 A CA 2.002 54.094 52.037 0.091 0.000 0.620 254 A CB -0.583 18.453 19.000 0.060 0.000 0.819 254 A HN 0.448 nan 8.150 nan 0.000 0.442 255 N N 0.315 119.052 118.700 0.061 0.000 2.043 255 N HA -0.141 4.598 4.740 -0.001 0.000 0.193 255 N C 1.488 177.046 175.510 0.080 0.000 1.037 255 N CA 2.104 55.183 53.050 0.048 0.000 0.851 255 N CB -0.414 38.083 38.487 0.015 0.000 1.027 255 N HN 0.500 nan 8.380 nan 0.000 0.422 256 I N 0.108 120.754 120.570 0.128 0.000 2.208 256 I HA -0.261 3.908 4.170 -0.001 0.000 0.245 256 I C 2.284 178.525 176.117 0.207 0.000 1.097 256 I CA 1.280 62.708 61.300 0.213 0.000 1.363 256 I CB -0.438 37.763 38.000 0.334 0.000 1.051 256 I HN 0.256 nan 8.210 nan 0.000 0.413 257 A N 0.339 123.272 122.820 0.189 0.000 1.930 257 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 257 A C 2.332 179.978 177.584 0.102 0.000 1.175 257 A CA 1.371 53.503 52.037 0.160 0.000 0.627 257 A CB -0.481 18.622 19.000 0.172 0.000 0.815 257 A HN 0.331 nan 8.150 nan 0.000 0.443 258 M N -0.693 118.955 119.600 0.080 0.000 2.132 258 M HA -0.124 4.355 4.480 -0.001 0.000 0.263 258 M C 1.489 177.810 176.300 0.035 0.000 1.065 258 M CA 1.491 56.815 55.300 0.040 0.000 1.122 258 M CB -0.426 32.194 32.600 0.033 0.000 1.365 258 M HN 0.254 nan 8.290 nan 0.000 0.411 259 D N 0.351 120.782 120.400 0.052 0.000 2.117 259 D HA -0.124 4.515 4.640 -0.001 0.000 0.197 259 D C 1.956 178.295 176.300 0.064 0.000 0.987 259 D CA 1.344 55.368 54.000 0.042 0.000 0.829 259 D CB -0.140 40.676 40.800 0.027 0.000 0.961 259 D HN 0.315 nan 8.370 nan 0.000 0.460 260 M N 0.144 119.802 119.600 0.097 0.000 2.065 260 M HA -0.152 4.327 4.480 -0.001 0.000 0.259 260 M C 2.378 178.747 176.300 0.115 0.000 1.071 260 M CA 1.269 56.642 55.300 0.121 0.000 1.109 260 M CB -0.347 32.322 32.600 0.116 0.000 1.313 260 M HN 0.034 nan 8.290 nan 0.000 0.408 261 V N -1.620 118.327 119.914 0.055 0.000 2.759 261 V HA -0.188 3.931 4.120 -0.001 0.000 0.256 261 V C 2.002 178.117 176.094 0.036 0.000 1.080 261 V CA 1.836 64.138 62.300 0.003 0.000 1.101 261 V CB -1.044 30.551 31.823 -0.381 0.000 0.698 261 V HN 0.461 nan 8.190 nan 0.000 0.477 262 K N 0.449 120.868 120.400 0.032 0.000 2.062 262 K HA 0.032 4.351 4.320 -0.001 0.000 0.205 262 K C 2.056 178.703 176.600 0.079 0.000 1.051 262 K CA 1.779 58.089 56.287 0.039 0.000 0.941 262 K CB -0.246 32.267 32.500 0.022 0.000 0.719 262 K HN 0.552 nan 8.250 nan 0.000 0.440 263 I N 1.143 121.769 120.570 0.094 0.000 2.202 263 I HA -0.281 3.889 4.170 -0.001 0.000 0.242 263 I C 2.156 178.361 176.117 0.146 0.000 1.091 263 I CA 1.022 62.386 61.300 0.106 0.000 1.368 263 I CB -0.214 37.852 38.000 0.109 0.000 1.058 263 I HN 0.166 nan 8.210 nan 0.000 0.410 264 L N -0.066 121.275 121.223 0.197 0.000 2.042 264 L HA -0.253 4.086 4.340 -0.001 0.000 0.210 264 L C 2.774 179.786 176.870 0.238 0.000 1.076 264 L CA 1.571 56.552 54.840 0.235 0.000 0.749 264 L CB -0.629 41.608 42.059 0.297 0.000 0.893 264 L HN 0.273 nan 8.230 nan 0.000 0.432 265 S N -0.043 115.831 115.700 0.289 0.000 2.368 265 S HA -0.244 4.225 4.470 -0.001 0.000 0.225 265 S C 2.168 176.852 174.600 0.139 0.000 1.030 265 S CA 1.491 59.841 58.200 0.249 0.000 0.999 265 S CB -0.145 63.172 63.200 0.195 0.000 0.844 265 S HN 0.280 nan 8.310 nan 0.000 0.459 266 R N 1.382 121.948 120.500 0.110 0.000 2.189 266 R HA 0.088 4.427 4.340 -0.001 0.000 0.223 266 R C 1.514 177.858 176.300 0.074 0.000 1.092 266 R CA 1.341 57.487 56.100 0.076 0.000 0.989 266 R CB -0.456 29.881 30.300 0.062 0.000 0.876 266 R HN 0.343 nan 8.270 nan 0.000 0.457 267 E N -0.746 119.510 120.200 0.094 0.000 2.445 267 E HA 0.134 4.483 4.350 -0.001 0.000 0.189 267 E C 0.723 177.365 176.600 0.071 0.000 1.069 267 E CA 0.641 57.091 56.400 0.084 0.000 0.871 267 E CB 0.396 30.164 29.700 0.113 0.000 0.991 267 E HN 0.550 nan 8.360 nan 0.000 0.481 268 G N 0.536 109.377 108.800 0.068 0.000 2.194 268 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.236 268 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.236 268 G C 0.509 175.430 174.900 0.035 0.000 0.987 268 G CA 0.200 45.329 45.100 0.047 0.000 0.635 268 G HN 0.188 nan 8.290 nan 0.000 0.520 269 V N 1.036 120.972 119.914 0.037 0.000 2.485 269 V HA 0.517 4.637 4.120 -0.001 0.000 0.287 269 V C 1.277 177.325 176.094 -0.077 0.000 1.022 269 V CA 1.798 64.052 62.300 -0.075 0.000 1.067 269 V CB 0.834 32.542 31.823 -0.192 0.000 0.967 269 V HN 0.815 nan 8.190 nan 0.000 0.479 270 K N 2.776 123.116 120.400 -0.101 0.000 2.438 270 K HA 0.283 4.603 4.320 -0.001 0.000 0.205 270 K C 0.106 176.685 176.600 -0.036 0.000 1.033 270 K CA -0.047 56.246 56.287 0.009 0.000 1.089 270 K CB 0.130 32.647 32.500 0.029 0.000 0.857 270 K HN 0.775 nan 8.250 nan 0.000 0.522 271 D N -0.503 119.715 120.400 -0.303 0.000 2.896 271 D HA 0.555 5.195 4.640 -0.001 0.000 0.241 271 D C -1.439 174.506 176.300 -0.593 0.000 1.188 271 D CA -0.410 53.446 54.000 -0.241 0.000 0.879 271 D CB 1.604 42.321 40.800 -0.138 0.000 1.553 271 D HN 0.138 nan 8.370 nan 0.000 0.515 272 F N 0.576 120.437 119.950 -0.147 0.000 2.565 272 F HA 0.258 4.784 4.527 -0.001 0.000 0.313 272 F C -0.089 175.453 175.800 -0.430 0.000 1.091 272 F CA -0.861 56.932 58.000 -0.345 0.000 0.915 272 F CB 1.902 40.612 39.000 -0.483 0.000 1.208 272 F HN 0.286 nan 8.300 nan 0.000 0.453 273 H N 2.472 121.246 119.070 -0.494 0.000 2.587 273 H HA 0.558 5.113 4.556 -0.001 0.000 0.325 273 H C -1.601 173.289 175.328 -0.730 0.000 1.012 273 H CA -0.976 54.756 56.048 -0.527 0.000 1.213 273 H CB 0.629 30.149 29.762 -0.403 0.000 1.431 273 H HN 0.368 nan 8.280 nan 0.000 0.492 274 F N 4.698 124.222 119.950 -0.711 0.000 2.410 274 F HA 0.228 4.754 4.527 -0.001 0.000 0.349 274 F C -0.364 175.091 175.800 -0.574 0.000 1.117 274 F CA -0.555 57.157 58.000 -0.480 0.000 1.104 274 F CB 0.661 39.599 39.000 -0.102 0.000 1.122 274 F HN 0.563 nan 8.300 nan 0.000 0.483 275 Y N 1.751 122.006 120.300 -0.074 0.000 2.627 275 Y HA 0.114 4.663 4.550 -0.001 0.000 0.347 275 Y C 1.729 177.593 175.900 -0.060 0.000 1.099 275 Y CA -0.537 57.502 58.100 -0.102 0.000 1.408 275 Y CB 0.402 38.797 38.460 -0.110 0.000 1.247 275 Y HN 0.736 nan 8.280 nan 0.000 0.506 276 T N -1.386 113.169 114.554 0.001 0.000 2.995 276 T HA -0.115 4.234 4.350 -0.001 0.000 0.269 276 T C 1.052 175.765 174.700 0.022 0.000 1.091 276 T CA 0.414 62.495 62.100 -0.031 0.000 1.128 276 T CB -0.263 68.489 68.868 -0.193 0.000 0.891 276 T HN 0.726 nan 8.240 nan 0.000 0.492 277 L N 0.497 121.778 121.223 0.097 0.000 3.843 277 L HA -0.288 4.051 4.340 -0.001 0.000 0.411 277 L C 0.360 177.273 176.870 0.071 0.000 1.205 277 L CA 0.432 55.421 54.840 0.250 0.000 0.945 277 L CB -2.573 39.595 42.059 0.181 0.000 1.929 277 L HN 0.420 nan 8.230 nan 0.000 0.934 278 N N -1.315 117.344 118.700 -0.069 0.000 2.909 278 N HA -0.164 4.575 4.740 -0.001 0.000 0.242 278 N C 0.257 175.730 175.510 -0.061 0.000 0.975 278 N CA 1.645 54.622 53.050 -0.122 0.000 0.921 278 N CB -0.527 37.659 38.487 -0.502 0.000 1.112 278 N HN 0.610 nan 8.380 nan 0.000 0.581 279 R N -0.244 120.239 120.500 -0.027 0.000 2.514 279 R HA 0.704 5.043 4.340 -0.001 0.000 0.301 279 R C 0.906 177.170 176.300 -0.059 0.000 0.962 279 R CA 0.188 56.264 56.100 -0.040 0.000 0.882 279 R CB 1.252 31.541 30.300 -0.020 0.000 1.143 279 R HN 0.104 nan 8.270 nan 0.000 0.452 280 A N 2.110 124.879 122.820 -0.084 0.000 2.063 280 A HA -0.005 4.314 4.320 -0.001 0.000 0.211 280 A C 1.492 179.024 177.584 -0.088 0.000 1.177 280 A CA 0.275 52.238 52.037 -0.124 0.000 0.759 280 A CB 0.113 19.026 19.000 -0.146 0.000 0.857 280 A HN 0.704 nan 8.150 nan 0.000 0.468 281 E N 0.490 120.645 120.200 -0.076 0.000 2.048 281 E HA -0.272 4.077 4.350 -0.001 0.000 0.202 281 E C 2.010 178.611 176.600 0.002 0.000 1.021 281 E CA 1.837 58.209 56.400 -0.046 0.000 0.825 281 E CB -0.540 29.131 29.700 -0.047 0.000 0.756 281 E HN 0.685 nan 8.360 nan 0.000 0.454 282 M N 0.437 120.033 119.600 -0.007 0.000 2.067 282 M HA -0.130 4.349 4.480 -0.001 0.000 0.260 282 M C 2.532 178.810 176.300 -0.037 0.000 1.069 282 M CA 1.334 56.638 55.300 0.006 0.000 1.117 282 M CB -0.329 32.290 32.600 0.032 0.000 1.334 282 M HN -0.055 nan 8.290 nan 0.000 0.407 283 S N -0.441 115.197 115.700 -0.103 0.000 2.382 283 S HA -0.181 4.289 4.470 -0.001 0.000 0.228 283 S C 1.715 176.117 174.600 -0.329 0.000 1.027 283 S CA 1.158 59.171 58.200 -0.312 0.000 0.991 283 S CB -0.510 62.483 63.200 -0.345 0.000 0.823 283 S HN 0.412 nan 8.310 nan 0.000 0.469 284 Y N 2.140 122.267 120.300 -0.289 0.000 2.181 284 Y HA -0.155 4.395 4.550 -0.001 0.000 0.288 284 Y C 2.405 178.232 175.900 -0.123 0.000 1.146 284 Y CA 1.139 59.110 58.100 -0.216 0.000 1.164 284 Y CB -0.603 37.749 38.460 -0.180 0.000 0.982 284 Y HN 0.236 nan 8.280 nan 0.000 0.515 285 A N 0.069 122.917 122.820 0.046 0.000 1.898 285 A HA -0.132 4.188 4.320 -0.001 0.000 0.216 285 A C 2.218 179.792 177.584 -0.017 0.000 1.181 285 A CA 1.792 53.850 52.037 0.036 0.000 0.620 285 A CB -1.043 17.985 19.000 0.047 0.000 0.819 285 A HN 0.545 nan 8.150 nan 0.000 0.442 286 I N -0.605 119.918 120.570 -0.078 0.000 2.179 286 I HA -0.327 3.843 4.170 -0.001 0.000 0.242 286 I C 2.511 178.540 176.117 -0.147 0.000 1.088 286 I CA 1.140 62.393 61.300 -0.078 0.000 1.357 286 I CB -0.574 37.411 38.000 -0.024 0.000 1.051 286 I HN 0.360 nan 8.210 nan 0.000 0.409 287 C N -0.042 119.095 119.300 -0.273 0.000 2.413 287 C HA -0.240 4.219 4.460 -0.001 0.000 0.276 287 C C 2.847 177.716 174.990 -0.201 0.000 1.248 287 C CA 1.475 60.341 59.018 -0.253 0.000 1.742 287 C CB -1.384 26.183 27.740 -0.288 0.000 2.017 287 C HN 0.564 nan 8.230 nan 0.000 0.481 288 H N 1.401 120.303 119.070 -0.279 0.000 2.319 288 H HA -0.161 4.394 4.556 -0.001 0.000 0.299 288 H C 2.331 177.583 175.328 -0.126 0.000 1.092 288 H CA 2.621 58.542 56.048 -0.212 0.000 1.302 288 H CB -0.305 29.349 29.762 -0.180 0.000 1.373 288 H HN 0.564 nan 8.280 nan 0.000 0.497 289 T N -1.673 112.815 114.554 -0.111 0.000 2.962 289 T HA -0.099 4.251 4.350 -0.001 0.000 0.270 289 T C 1.898 176.503 174.700 -0.159 0.000 1.088 289 T CA 1.311 63.339 62.100 -0.120 0.000 1.127 289 T CB -0.408 68.440 68.868 -0.034 0.000 0.883 289 T HN 0.356 nan 8.240 nan 0.000 0.493 290 L N 0.497 121.617 121.223 -0.172 0.000 2.591 290 L HA 0.370 4.709 4.340 -0.001 0.000 0.228 290 L C 2.096 178.885 176.870 -0.135 0.000 1.133 290 L CA 0.449 55.197 54.840 -0.152 0.000 0.880 290 L CB -0.397 41.549 42.059 -0.189 0.000 1.033 290 L HN 0.612 nan 8.230 nan 0.000 0.450 291 G N -0.154 108.526 108.800 -0.201 0.000 2.176 291 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.253 291 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.253 291 G C 0.240 175.055 174.900 -0.143 0.000 0.979 291 G CA -0.001 44.990 45.100 -0.182 0.000 0.641 291 G HN 0.095 nan 8.290 nan 0.000 0.530 292 V N 1.961 121.789 119.914 -0.144 0.000 2.356 292 V HA 0.583 4.702 4.120 -0.001 0.000 0.258 292 V C 0.776 176.787 176.094 -0.138 0.000 1.065 292 V CA 0.095 62.333 62.300 -0.103 0.000 0.935 292 V CB 0.291 32.066 31.823 -0.081 0.000 1.061 292 V HN 0.463 nan 8.190 nan 0.000 0.484 293 R N 5.115 125.562 120.500 -0.088 0.000 2.836 293 R HA 0.641 4.980 4.340 -0.001 0.000 0.269 293 R C -2.500 173.800 176.300 0.000 0.000 1.010 293 R CA -1.606 54.460 56.100 -0.056 0.000 0.930 293 R CB 1.846 32.145 30.300 -0.001 0.000 1.218 293 R HN 0.416 nan 8.270 nan 0.000 0.473 294 P HA 0.196 nan 4.420 nan 0.000 0.297 294 P C -0.258 177.076 177.300 0.057 0.000 1.303 294 P CA -0.361 62.781 63.100 0.070 0.000 0.753 294 P CB 0.301 32.073 31.700 0.120 0.000 1.281 295 G N 0.000 108.832 108.800 0.053 0.000 5.446 295 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 295 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 295 G CA 0.000 45.125 45.100 0.041 0.000 0.502 295 G HN 0.000 nan 8.290 nan 0.000 0.925