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 2i22_1_B DATA FIRST_RESID 1 DATA SEQUENCE MYQDLIRNEL NEAAETLANF LKDDANIHAI QRAAVLLADS FKAGGKVLSC DATA SEQUENCE GNGGSHCDAM HFAEELTGRY RENRPGYPAI AISXXXXXXX XXXXXXXNDI DATA SEQUENCE FSRYVEAVGR EGDVLLGIST SGNSANVIKA IAAAREKGMK VITLTGKDGG DATA SEQUENCE KMAGTADIEI RVPHFGYADR IQEIHIKVIH ILIQLIEKEM VK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.125 176.300 -0.291 0.000 1.140 1 M CA 0.000 55.172 55.300 -0.214 0.000 0.988 1 M CB 0.000 32.527 32.600 -0.122 0.000 1.302 2 Y N 2.063 122.368 120.300 0.009 0.000 2.713 2 Y HA 0.251 4.801 4.550 0.001 0.000 0.269 2 Y C 1.458 177.364 175.900 0.011 0.000 1.106 2 Y CA -0.555 57.551 58.100 0.011 0.000 1.174 2 Y CB 0.327 38.795 38.460 0.013 0.000 1.186 2 Y HN 0.572 nan 8.280 nan 0.000 0.555 3 Q N 0.326 120.191 119.800 0.109 0.000 2.124 3 Q HA -0.177 4.164 4.340 0.001 0.000 0.202 3 Q C 0.936 176.972 176.000 0.061 0.000 0.977 3 Q CA 1.502 57.348 55.803 0.072 0.000 0.850 3 Q CB 0.084 28.846 28.738 0.040 0.000 0.901 3 Q HN 0.571 nan 8.270 nan 0.000 0.429 4 D N 0.968 121.400 120.400 0.053 0.000 2.103 4 D HA -0.067 4.573 4.640 0.001 0.000 0.199 4 D C 2.082 178.418 176.300 0.060 0.000 0.978 4 D CA 0.327 54.354 54.000 0.044 0.000 0.829 4 D CB -0.067 40.750 40.800 0.028 0.000 0.981 4 D HN 0.119 nan 8.370 nan 0.000 0.464 5 L N 0.952 122.230 121.223 0.091 0.000 1.978 5 L HA -0.254 4.087 4.340 0.001 0.000 0.218 5 L C 2.517 179.434 176.870 0.078 0.000 1.075 5 L CA 1.349 56.252 54.840 0.104 0.000 0.767 5 L CB -0.361 41.806 42.059 0.180 0.000 0.890 5 L HN 0.031 nan 8.230 nan 0.000 0.434 6 I N -0.536 120.082 120.570 0.080 0.000 2.091 6 I HA -0.393 3.777 4.170 0.001 0.000 0.239 6 I C 2.726 178.866 176.117 0.038 0.000 1.061 6 I CA 1.586 62.916 61.300 0.050 0.000 1.317 6 I CB -0.503 37.526 38.000 0.049 0.000 1.031 6 I HN 0.280 nan 8.210 nan 0.000 0.401 7 R N 0.431 120.954 120.500 0.038 0.000 2.170 7 R HA -0.197 4.144 4.340 0.001 0.000 0.242 7 R C 2.061 178.377 176.300 0.028 0.000 1.145 7 R CA 1.387 57.504 56.100 0.029 0.000 0.984 7 R CB -0.791 29.525 30.300 0.027 0.000 0.869 7 R HN 0.584 nan 8.270 nan 0.000 0.455 8 N N 0.513 119.234 118.700 0.034 0.000 2.028 8 N HA -0.164 4.577 4.740 0.001 0.000 0.194 8 N C 1.434 176.962 175.510 0.030 0.000 1.050 8 N CA 1.080 54.150 53.050 0.033 0.000 0.848 8 N CB 0.172 38.682 38.487 0.038 0.000 1.038 8 N HN 0.149 nan 8.380 nan 0.000 0.423 9 E N 1.282 121.502 120.200 0.034 0.000 2.065 9 E HA -0.220 4.130 4.350 0.001 0.000 0.201 9 E C 2.258 178.866 176.600 0.013 0.000 1.016 9 E CA 0.972 57.388 56.400 0.027 0.000 0.818 9 E CB -0.762 28.957 29.700 0.031 0.000 0.749 9 E HN 0.485 nan 8.360 nan 0.000 0.453 10 L N 1.000 122.231 121.223 0.013 0.000 2.127 10 L HA -0.186 4.155 4.340 0.001 0.000 0.211 10 L C 2.247 179.121 176.870 0.006 0.000 1.089 10 L CA 0.906 55.750 54.840 0.007 0.000 0.757 10 L CB -0.474 41.590 42.059 0.010 0.000 0.899 10 L HN 0.080 nan 8.230 nan 0.000 0.434 11 N N 0.074 118.781 118.700 0.013 0.000 2.135 11 N HA -0.180 4.561 4.740 0.001 0.000 0.186 11 N C 1.754 177.272 175.510 0.015 0.000 1.027 11 N CA 0.992 54.051 53.050 0.015 0.000 0.849 11 N CB -0.011 38.487 38.487 0.019 0.000 1.002 11 N HN 0.281 nan 8.380 nan 0.000 0.425 12 E N 0.170 120.379 120.200 0.016 0.000 2.136 12 E HA -0.254 4.097 4.350 0.001 0.000 0.202 12 E C 1.655 178.244 176.600 -0.020 0.000 1.019 12 E CA 1.520 57.927 56.400 0.012 0.000 0.819 12 E CB -0.091 29.619 29.700 0.017 0.000 0.739 12 E HN 0.397 nan 8.360 nan 0.000 0.458 13 A N 0.874 123.676 122.820 -0.030 0.000 1.873 13 A HA -0.069 4.252 4.320 0.001 0.000 0.215 13 A C 2.421 179.992 177.584 -0.022 0.000 1.186 13 A CA 1.796 53.804 52.037 -0.048 0.000 0.616 13 A CB -0.904 18.072 19.000 -0.039 0.000 0.823 13 A HN 0.416 nan 8.150 nan 0.000 0.442 14 A N -0.302 122.517 122.820 -0.002 0.000 1.917 14 A HA -0.238 4.083 4.320 0.001 0.000 0.219 14 A C 1.951 179.550 177.584 0.025 0.000 1.182 14 A CA 1.904 53.949 52.037 0.014 0.000 0.633 14 A CB -0.574 18.436 19.000 0.016 0.000 0.819 14 A HN 0.665 nan 8.150 nan 0.000 0.448 15 E N -0.995 119.220 120.200 0.025 0.000 2.017 15 E HA -0.134 4.217 4.350 0.001 0.000 0.193 15 E C 2.193 178.825 176.600 0.055 0.000 0.997 15 E CA 1.712 58.136 56.400 0.041 0.000 0.804 15 E CB -0.321 29.405 29.700 0.044 0.000 0.757 15 E HN 0.644 nan 8.360 nan 0.000 0.448 16 T N 1.953 116.527 114.554 0.033 0.000 2.759 16 T HA -0.188 4.163 4.350 0.001 0.000 0.269 16 T C 1.841 176.591 174.700 0.083 0.000 1.042 16 T CA 1.040 63.166 62.100 0.042 0.000 1.140 16 T CB -0.256 68.570 68.868 -0.069 0.000 0.864 16 T HN 0.037 nan 8.240 nan 0.000 0.455 17 L N 1.552 122.807 121.223 0.054 0.000 2.056 17 L HA 0.161 4.502 4.340 0.001 0.000 0.207 17 L C 2.614 179.563 176.870 0.131 0.000 1.078 17 L CA 1.844 56.741 54.840 0.095 0.000 0.749 17 L CB -1.279 40.809 42.059 0.049 0.000 0.901 17 L HN 0.215 nan 8.230 nan 0.000 0.433 18 A N -0.121 122.750 122.820 0.085 0.000 1.858 18 A HA -0.237 4.083 4.320 0.001 0.000 0.216 18 A C 2.084 179.713 177.584 0.074 0.000 1.190 18 A CA 1.905 53.984 52.037 0.069 0.000 0.617 18 A CB -0.916 18.114 19.000 0.049 0.000 0.827 18 A HN 0.606 nan 8.150 nan 0.000 0.443 19 N N -0.797 117.958 118.700 0.091 0.000 2.061 19 N HA -0.182 4.559 4.740 0.001 0.000 0.193 19 N C 1.401 176.976 175.510 0.108 0.000 1.030 19 N CA 1.618 54.726 53.050 0.096 0.000 0.856 19 N CB -0.739 37.821 38.487 0.121 0.000 1.023 19 N HN 0.508 nan 8.380 nan 0.000 0.424 20 F N 1.442 121.406 119.950 0.024 0.000 2.120 20 F HA -0.156 4.371 4.527 0.001 0.000 0.300 20 F C 2.063 177.876 175.800 0.022 0.000 1.095 20 F CA 0.958 58.967 58.000 0.016 0.000 1.249 20 F CB -0.362 38.634 39.000 -0.006 0.000 0.995 20 F HN 0.035 nan 8.300 nan 0.000 0.480 21 L N 1.155 122.361 121.223 -0.030 0.000 2.240 21 L HA -0.088 4.253 4.340 0.001 0.000 0.211 21 L C 2.364 179.171 176.870 -0.105 0.000 1.106 21 L CA 1.917 56.715 54.840 -0.072 0.000 0.793 21 L CB -1.115 40.967 42.059 0.038 0.000 0.927 21 L HN 0.266 nan 8.230 nan 0.000 0.446 22 K N -0.764 119.594 120.400 -0.070 0.000 2.076 22 K HA -0.120 4.201 4.320 0.001 0.000 0.204 22 K C 0.363 176.926 176.600 -0.062 0.000 1.051 22 K CA 0.732 56.993 56.287 -0.044 0.000 0.949 22 K CB -0.715 31.777 32.500 -0.014 0.000 0.726 22 K HN 0.311 nan 8.250 nan 0.000 0.443 23 D N 2.338 122.677 120.400 -0.101 0.000 2.342 23 D HA -0.003 4.637 4.640 0.001 0.000 0.260 23 D C -0.249 175.996 176.300 -0.092 0.000 1.278 23 D CA 0.117 54.062 54.000 -0.091 0.000 0.910 23 D CB 0.945 41.686 40.800 -0.098 0.000 1.079 23 D HN 0.082 nan 8.370 nan 0.000 0.496 24 D N 3.133 123.527 120.400 -0.010 0.000 2.133 24 D HA -0.239 4.402 4.640 0.001 0.000 0.192 24 D C 1.944 178.386 176.300 0.236 0.000 1.001 24 D CA 2.237 56.314 54.000 0.128 0.000 0.844 24 D CB -0.032 40.922 40.800 0.256 0.000 0.944 24 D HN 0.561 nan 8.370 nan 0.000 0.447 25 A N 0.701 123.521 122.820 0.001 0.000 1.915 25 A HA -0.368 3.952 4.320 0.001 0.000 0.220 25 A C 1.887 179.489 177.584 0.030 0.000 1.198 25 A CA 2.291 54.291 52.037 -0.061 0.000 0.647 25 A CB -1.122 17.826 19.000 -0.087 0.000 0.825 25 A HN 0.337 nan 8.150 nan 0.000 0.456 26 N N -0.238 118.415 118.700 -0.078 0.000 2.036 26 N HA -0.181 4.560 4.740 0.001 0.000 0.195 26 N C 1.596 177.044 175.510 -0.105 0.000 1.037 26 N CA 1.577 54.509 53.050 -0.196 0.000 0.855 26 N CB -0.371 37.681 38.487 -0.726 0.000 1.033 26 N HN 0.431 nan 8.380 nan 0.000 0.423 27 I N 1.196 121.710 120.570 -0.094 0.000 2.335 27 I HA -0.237 3.933 4.170 0.001 0.000 0.251 27 I C 1.902 178.014 176.117 -0.009 0.000 1.129 27 I CA 1.596 62.864 61.300 -0.053 0.000 1.402 27 I CB -1.581 36.343 38.000 -0.126 0.000 1.069 27 I HN 0.347 nan 8.210 nan 0.000 0.424 28 H N 0.676 119.723 119.070 -0.038 0.000 2.403 28 H HA 0.123 4.680 4.556 0.001 0.000 0.298 28 H C 2.306 177.632 175.328 -0.004 0.000 1.059 28 H CA 1.003 57.041 56.048 -0.017 0.000 1.363 28 H CB 0.239 29.990 29.762 -0.019 0.000 1.410 28 H HN 0.305 nan 8.280 nan 0.000 0.528 29 A N 2.079 124.986 122.820 0.145 0.000 1.865 29 A HA -0.142 4.179 4.320 0.001 0.000 0.217 29 A C 2.495 180.126 177.584 0.078 0.000 1.191 29 A CA 1.232 53.322 52.037 0.089 0.000 0.623 29 A CB -0.858 18.191 19.000 0.081 0.000 0.826 29 A HN 0.260 nan 8.150 nan 0.000 0.444 30 I N -0.283 120.343 120.570 0.094 0.000 2.185 30 I HA -0.374 3.797 4.170 0.001 0.000 0.246 30 I C 2.836 178.984 176.117 0.052 0.000 1.088 30 I CA 2.175 63.526 61.300 0.085 0.000 1.347 30 I CB -0.578 37.489 38.000 0.111 0.000 1.041 30 I HN 0.639 nan 8.210 nan 0.000 0.415 31 Q N 1.437 121.260 119.800 0.039 0.000 2.083 31 Q HA -0.165 4.175 4.340 0.001 0.000 0.198 31 Q C 2.356 178.368 176.000 0.020 0.000 0.969 31 Q CA 1.259 57.075 55.803 0.021 0.000 0.838 31 Q CB 0.034 28.769 28.738 -0.004 0.000 0.900 31 Q HN 0.454 nan 8.270 nan 0.000 0.436 32 R N 0.069 120.587 120.500 0.030 0.000 2.115 32 R HA 0.018 4.358 4.340 0.001 0.000 0.226 32 R C 2.367 178.666 176.300 -0.001 0.000 1.100 32 R CA 0.795 56.906 56.100 0.018 0.000 0.980 32 R CB -0.350 29.967 30.300 0.028 0.000 0.875 32 R HN 0.296 nan 8.270 nan 0.000 0.445 33 A N 2.062 124.884 122.820 0.003 0.000 1.851 33 A HA -0.159 4.162 4.320 0.001 0.000 0.216 33 A C 2.489 180.059 177.584 -0.023 0.000 1.195 33 A CA 1.874 53.903 52.037 -0.014 0.000 0.622 33 A CB -0.834 18.159 19.000 -0.012 0.000 0.831 33 A HN 0.367 nan 8.150 nan 0.000 0.444 34 A N -0.796 122.024 122.820 0.000 0.000 1.948 34 A HA -0.042 4.278 4.320 0.001 0.000 0.220 34 A C 2.246 179.808 177.584 -0.038 0.000 1.177 34 A CA 2.016 54.055 52.037 0.004 0.000 0.636 34 A CB -0.927 18.093 19.000 0.032 0.000 0.815 34 A HN 0.435 nan 8.150 nan 0.000 0.449 35 V N -0.388 119.507 119.914 -0.032 0.000 2.323 35 V HA -0.201 3.920 4.120 0.001 0.000 0.244 35 V C 2.491 178.534 176.094 -0.084 0.000 1.041 35 V CA 1.848 64.121 62.300 -0.046 0.000 1.025 35 V CB -0.772 31.038 31.823 -0.023 0.000 0.656 35 V HN 0.650 nan 8.190 nan 0.000 0.451 36 L N -0.369 120.805 121.223 -0.083 0.000 2.083 36 L HA -0.118 4.223 4.340 0.001 0.000 0.209 36 L C 2.165 178.913 176.870 -0.203 0.000 1.083 36 L CA 1.762 56.538 54.840 -0.108 0.000 0.752 36 L CB -0.492 41.522 42.059 -0.074 0.000 0.899 36 L HN 0.182 nan 8.230 nan 0.000 0.433 37 L N -0.182 120.894 121.223 -0.246 0.000 1.955 37 L HA -0.242 4.098 4.340 0.001 0.000 0.213 37 L C 2.793 179.187 176.870 -0.794 0.000 1.072 37 L CA 1.580 56.120 54.840 -0.500 0.000 0.755 37 L CB -1.109 40.742 42.059 -0.347 0.000 0.888 37 L HN 0.419 nan 8.230 nan 0.000 0.432 38 A N -0.229 122.301 122.820 -0.484 0.000 1.908 38 A HA -0.268 4.053 4.320 0.001 0.000 0.218 38 A C 1.884 179.342 177.584 -0.211 0.000 1.181 38 A CA 2.204 54.043 52.037 -0.330 0.000 0.627 38 A CB -0.713 18.215 19.000 -0.119 0.000 0.818 38 A HN 0.420 nan 8.150 nan 0.000 0.445 39 D N -0.305 119.997 120.400 -0.164 0.000 2.221 39 D HA -0.078 4.563 4.640 0.001 0.000 0.204 39 D C 2.219 178.462 176.300 -0.096 0.000 0.982 39 D CA 1.370 55.312 54.000 -0.095 0.000 0.857 39 D CB -0.240 40.518 40.800 -0.070 0.000 0.934 39 D HN 0.391 nan 8.370 nan 0.000 0.475 40 S N -0.107 115.473 115.700 -0.201 0.000 2.338 40 S HA -0.098 4.373 4.470 0.001 0.000 0.218 40 S C 1.651 176.281 174.600 0.051 0.000 1.032 40 S CA 0.440 58.565 58.200 -0.125 0.000 0.999 40 S CB -0.276 62.805 63.200 -0.198 0.000 0.905 40 S HN 0.129 nan 8.310 nan 0.000 0.439 41 F N 2.043 121.953 119.950 -0.066 0.000 2.032 41 F HA -0.217 4.310 4.527 0.001 0.000 0.297 41 F C 2.205 177.972 175.800 -0.055 0.000 1.125 41 F CA 1.115 59.065 58.000 -0.084 0.000 1.202 41 F CB -1.410 37.486 39.000 -0.174 0.000 0.958 41 F HN 0.194 nan 8.300 nan 0.000 0.491 42 K N -0.202 120.298 120.400 0.167 0.000 2.107 42 K HA -0.203 4.117 4.320 0.001 0.000 0.211 42 K C 1.882 178.519 176.600 0.061 0.000 1.049 42 K CA 1.692 58.030 56.287 0.084 0.000 0.927 42 K CB -0.568 31.959 32.500 0.046 0.000 0.714 42 K HN 0.268 nan 8.250 nan 0.000 0.452 43 A N 0.140 122.992 122.820 0.053 0.000 2.259 43 A HA 0.228 4.549 4.320 0.001 0.000 0.208 43 A C 1.172 178.786 177.584 0.051 0.000 1.201 43 A CA 0.661 52.722 52.037 0.040 0.000 0.824 43 A CB -0.359 18.656 19.000 0.024 0.000 0.838 43 A HN 0.443 nan 8.150 nan 0.000 0.485 44 G N -1.536 107.308 108.800 0.074 0.000 2.176 44 G HA2 -0.034 3.927 3.960 0.001 0.000 0.252 44 G HA3 -0.034 3.927 3.960 0.001 0.000 0.252 44 G C 0.596 175.544 174.900 0.081 0.000 1.024 44 G CA 0.413 45.553 45.100 0.067 0.000 0.755 44 G HN 1.344 nan 8.290 nan 0.000 0.507 45 G N -0.691 108.181 108.800 0.120 0.000 2.488 45 G HA2 0.803 4.763 3.960 0.001 0.000 0.318 45 G HA3 0.803 4.763 3.960 0.001 0.000 0.318 45 G C 0.036 175.061 174.900 0.209 0.000 1.188 45 G CA -0.168 45.004 45.100 0.119 0.000 0.944 45 G HN 0.878 nan 8.290 nan 0.000 0.495 46 K N -2.000 118.509 120.400 0.181 0.000 2.331 46 K HA 0.767 5.087 4.320 0.001 0.000 0.238 46 K C -1.500 175.241 176.600 0.235 0.000 1.058 46 K CA -0.966 55.469 56.287 0.246 0.000 0.871 46 K CB 2.232 34.824 32.500 0.154 0.000 1.292 46 K HN 0.447 nan 8.250 nan 0.000 0.470 47 V N 2.366 122.446 119.914 0.277 0.000 2.409 47 V HA 0.410 4.530 4.120 0.001 0.000 0.291 47 V C -1.285 174.907 176.094 0.164 0.000 1.020 47 V CA -0.879 61.548 62.300 0.212 0.000 0.848 47 V CB 0.970 32.963 31.823 0.283 0.000 0.990 47 V HN 0.645 nan 8.190 nan 0.000 0.430 48 L N 7.045 128.345 121.223 0.128 0.000 2.275 48 L HA 0.671 5.012 4.340 0.001 0.000 0.288 48 L C 0.334 177.233 176.870 0.048 0.000 1.046 48 L CA -0.078 54.824 54.840 0.102 0.000 0.805 48 L CB 1.663 43.797 42.059 0.126 0.000 1.193 48 L HN 0.803 nan 8.230 nan 0.000 0.426 49 S N 2.414 118.119 115.700 0.009 0.000 2.536 49 S HA 0.880 5.351 4.470 0.001 0.000 0.298 49 S C -0.519 173.960 174.600 -0.202 0.000 1.083 49 S CA -0.687 57.489 58.200 -0.040 0.000 0.995 49 S CB 2.003 65.266 63.200 0.105 0.000 1.058 49 S HN 0.867 nan 8.310 nan 0.000 0.488 50 C N -0.500 118.616 119.300 -0.306 0.000 3.284 50 C HA 1.021 5.481 4.460 0.001 0.000 0.338 50 C C -0.050 174.694 174.990 -0.409 0.000 1.237 50 C CA -0.001 58.686 59.018 -0.551 0.000 1.276 50 C CB 0.768 27.714 27.740 -1.324 0.000 1.601 50 C HN 1.650 nan 8.230 nan 0.000 0.494 51 G N 1.569 110.228 108.800 -0.235 0.000 2.579 51 G HA2 0.580 4.541 3.960 0.001 0.000 0.292 51 G HA3 0.580 4.541 3.960 0.001 0.000 0.292 51 G C -2.109 172.906 174.900 0.190 0.000 1.484 51 G CA -0.575 44.512 45.100 -0.022 0.000 0.813 51 G HN 0.912 nan 8.290 nan 0.000 0.515 52 N N -0.219 118.580 118.700 0.164 0.000 2.489 52 N HA 0.574 5.315 4.740 0.001 0.000 0.284 52 N C 1.337 176.908 175.510 0.102 0.000 1.158 52 N CA 0.538 53.681 53.050 0.154 0.000 0.965 52 N CB 1.679 40.234 38.487 0.113 0.000 1.195 52 N HN 1.264 nan 8.380 nan 0.000 0.506 53 G N 1.478 110.321 108.800 0.072 0.000 2.700 53 G HA2 -0.394 3.567 3.960 0.001 0.000 0.350 53 G HA3 -0.394 3.567 3.960 0.001 0.000 0.350 53 G C 1.022 175.966 174.900 0.072 0.000 1.250 53 G CA 1.015 46.145 45.100 0.048 0.000 0.978 53 G HN 0.706 nan 8.290 nan 0.000 0.551 54 G N -0.803 108.023 108.800 0.042 0.000 2.679 54 G HA2 0.238 4.199 3.960 0.001 0.000 0.212 54 G HA3 0.238 4.199 3.960 0.001 0.000 0.212 54 G C 1.767 176.687 174.900 0.034 0.000 1.137 54 G CA 1.590 46.710 45.100 0.034 0.000 0.787 54 G HN 0.774 nan 8.290 nan 0.000 0.534 55 S N -0.969 114.758 115.700 0.046 0.000 2.528 55 S HA 0.063 4.534 4.470 0.001 0.000 0.219 55 S C 1.737 176.343 174.600 0.010 0.000 0.985 55 S CA -0.263 57.940 58.200 0.006 0.000 0.914 55 S CB -0.201 62.992 63.200 -0.013 0.000 0.776 55 S HN 0.618 nan 8.310 nan 0.000 0.526 56 H N 0.482 119.542 119.070 -0.016 0.000 2.299 56 H HA -0.086 4.470 4.556 0.001 0.000 0.302 56 H C 2.111 177.432 175.328 -0.012 0.000 1.078 56 H CA 1.643 57.684 56.048 -0.012 0.000 1.323 56 H CB -0.322 29.454 29.762 0.023 0.000 1.381 56 H HN 0.339 nan 8.280 nan 0.000 0.498 57 C N 1.466 120.760 119.300 -0.010 0.000 2.375 57 C HA -0.192 4.268 4.460 0.001 0.000 0.274 57 C C 2.478 177.426 174.990 -0.069 0.000 1.190 57 C CA 1.588 60.570 59.018 -0.061 0.000 1.775 57 C CB -0.865 26.875 27.740 0.001 0.000 2.067 57 C HN 0.679 nan 8.230 nan 0.000 0.463 58 D N 0.238 120.600 120.400 -0.063 0.000 2.178 58 D HA -0.072 4.569 4.640 0.001 0.000 0.201 58 D C 2.200 178.474 176.300 -0.043 0.000 0.980 58 D CA 1.524 55.495 54.000 -0.050 0.000 0.842 58 D CB -0.432 40.304 40.800 -0.106 0.000 0.948 58 D HN 0.592 nan 8.370 nan 0.000 0.472 59 A N 0.572 123.312 122.820 -0.133 0.000 1.968 59 A HA -0.066 4.254 4.320 0.001 0.000 0.217 59 A C 2.260 179.794 177.584 -0.082 0.000 1.169 59 A CA 0.703 52.665 52.037 -0.125 0.000 0.638 59 A CB -0.343 18.532 19.000 -0.207 0.000 0.812 59 A HN 0.090 nan 8.150 nan 0.000 0.446 60 M N -1.599 117.880 119.600 -0.201 0.000 2.067 60 M HA -0.165 4.316 4.480 0.001 0.000 0.260 60 M C 2.294 178.583 176.300 -0.018 0.000 1.069 60 M CA 2.157 57.367 55.300 -0.151 0.000 1.117 60 M CB -0.688 31.789 32.600 -0.205 0.000 1.334 60 M HN 0.720 nan 8.290 nan 0.000 0.407 61 H N 0.077 119.125 119.070 -0.036 0.000 2.387 61 H HA -0.231 4.325 4.556 0.001 0.000 0.299 61 H C 1.703 177.078 175.328 0.079 0.000 1.099 61 H CA 2.124 58.184 56.048 0.019 0.000 1.315 61 H CB -0.263 29.525 29.762 0.042 0.000 1.380 61 H HN 0.341 nan 8.280 nan 0.000 0.513 62 F N 0.497 120.387 119.950 -0.100 0.000 2.234 62 F HA 0.017 4.544 4.527 0.001 0.000 0.299 62 F C 2.288 178.012 175.800 -0.126 0.000 1.087 62 F CA 1.275 59.197 58.000 -0.130 0.000 1.340 62 F CB -0.706 38.252 39.000 -0.069 0.000 1.031 62 F HN 0.262 nan 8.300 nan 0.000 0.500 63 A N -0.058 122.668 122.820 -0.158 0.000 1.903 63 A HA -0.042 4.278 4.320 0.001 0.000 0.213 63 A C 2.154 179.586 177.584 -0.254 0.000 1.185 63 A CA 1.162 53.036 52.037 -0.272 0.000 0.628 63 A CB -0.726 18.189 19.000 -0.142 0.000 0.830 63 A HN 0.455 nan 8.150 nan 0.000 0.446 64 E N -0.143 119.939 120.200 -0.197 0.000 2.058 64 E HA -0.202 4.149 4.350 0.001 0.000 0.194 64 E C 1.981 178.470 176.600 -0.186 0.000 0.997 64 E CA 1.212 57.512 56.400 -0.167 0.000 0.801 64 E CB -0.115 29.521 29.700 -0.106 0.000 0.746 64 E HN 0.462 nan 8.360 nan 0.000 0.450 65 E N 0.566 120.605 120.200 -0.268 0.000 2.049 65 E HA -0.206 4.145 4.350 0.001 0.000 0.198 65 E C 2.231 178.735 176.600 -0.160 0.000 1.007 65 E CA 1.108 57.359 56.400 -0.248 0.000 0.809 65 E CB -0.261 29.222 29.700 -0.362 0.000 0.749 65 E HN 0.320 nan 8.360 nan 0.000 0.450 66 L N 0.039 121.139 121.223 -0.205 0.000 2.179 66 L HA -0.052 4.288 4.340 0.001 0.000 0.208 66 L C 2.522 179.368 176.870 -0.041 0.000 1.096 66 L CA 0.929 55.728 54.840 -0.067 0.000 0.779 66 L CB -0.417 41.487 42.059 -0.257 0.000 0.922 66 L HN 0.064 nan 8.230 nan 0.000 0.443 67 T N 0.006 114.478 114.554 -0.136 0.000 2.777 67 T HA -0.102 4.248 4.350 0.001 0.000 0.266 67 T C 1.579 176.250 174.700 -0.049 0.000 1.040 67 T CA 1.403 63.452 62.100 -0.086 0.000 1.141 67 T CB -0.340 68.446 68.868 -0.137 0.000 0.868 67 T HN 0.517 nan 8.240 nan 0.000 0.444 68 G N 0.357 109.109 108.800 -0.079 0.000 3.186 68 G HA2 0.022 3.983 3.960 0.001 0.000 0.214 68 G HA3 0.022 3.983 3.960 0.001 0.000 0.214 68 G C 1.263 176.082 174.900 -0.135 0.000 1.222 68 G CA -0.054 44.997 45.100 -0.082 0.000 0.921 68 G HN 0.422 nan 8.290 nan 0.000 0.504 69 R N -2.049 118.334 120.500 -0.195 0.000 2.444 69 R HA 0.195 4.535 4.340 0.001 0.000 0.201 69 R C 0.563 176.476 176.300 -0.644 0.000 0.861 69 R CA 0.086 55.888 56.100 -0.496 0.000 1.034 69 R CB 0.414 30.262 30.300 -0.754 0.000 1.347 69 R HN 0.385 nan 8.270 nan 0.000 0.659 70 Y N 0.842 121.062 120.300 -0.134 0.000 2.557 70 Y HA 0.220 4.771 4.550 0.001 0.000 0.247 70 Y C 1.657 177.478 175.900 -0.132 0.000 1.164 70 Y CA -0.591 57.421 58.100 -0.146 0.000 1.218 70 Y CB 0.330 38.646 38.460 -0.241 0.000 1.210 70 Y HN -0.032 nan 8.280 nan 0.000 0.529 71 R N 0.556 121.062 120.500 0.011 0.000 2.105 71 R HA -0.115 4.226 4.340 0.001 0.000 0.239 71 R C -0.088 176.204 176.300 -0.015 0.000 1.135 71 R CA 1.137 57.243 56.100 0.009 0.000 0.967 71 R CB -0.586 29.736 30.300 0.036 0.000 0.861 71 R HN 0.116 nan 8.270 nan 0.000 0.442 72 E N 2.289 122.471 120.200 -0.030 0.000 2.465 72 E HA -0.011 4.340 4.350 0.001 0.000 0.260 72 E C -0.260 176.328 176.600 -0.020 0.000 0.980 72 E CA 0.349 56.729 56.400 -0.033 0.000 0.927 72 E CB 0.204 29.875 29.700 -0.049 0.000 0.934 72 E HN 0.267 nan 8.360 nan 0.000 0.459 73 N N 2.177 120.865 118.700 -0.021 0.000 2.693 73 N HA -0.297 4.444 4.740 0.001 0.000 0.250 73 N C -0.496 175.008 175.510 -0.010 0.000 1.033 73 N CA 1.058 54.099 53.050 -0.015 0.000 0.747 73 N CB -0.818 37.664 38.487 -0.009 0.000 0.964 73 N HN 0.461 nan 8.380 nan 0.000 0.540 74 R N 0.478 120.968 120.500 -0.017 0.000 2.628 74 R HA 0.425 4.766 4.340 0.001 0.000 0.288 74 R C -2.475 173.798 176.300 -0.045 0.000 0.980 74 R CA -1.355 54.733 56.100 -0.020 0.000 0.891 74 R CB 1.733 32.028 30.300 -0.008 0.000 1.188 74 R HN -0.190 nan 8.270 nan 0.000 0.450 75 P HA 0.212 nan 4.420 nan 0.000 0.273 75 P C 0.307 177.545 177.300 -0.105 0.000 1.250 75 P CA 0.254 63.311 63.100 -0.072 0.000 0.793 75 P CB 0.513 32.183 31.700 -0.050 0.000 1.011 76 G N -0.117 108.586 108.800 -0.161 0.000 2.594 76 G HA2 -0.241 3.720 3.960 0.001 0.000 0.297 76 G HA3 -0.241 3.720 3.960 0.001 0.000 0.297 76 G C -0.964 173.757 174.900 -0.298 0.000 1.273 76 G CA 0.091 45.057 45.100 -0.222 0.000 0.974 76 G HN 0.568 nan 8.290 nan 0.000 0.552 77 Y N 0.073 120.352 120.300 -0.036 0.000 2.442 77 Y HA 0.472 5.022 4.550 0.000 0.000 0.344 77 Y C -1.577 174.259 175.900 -0.107 0.000 0.976 77 Y CA -1.577 56.486 58.100 -0.061 0.000 1.040 77 Y CB 2.701 41.142 38.460 -0.033 0.000 1.228 77 Y HN 0.283 nan 8.280 nan 0.000 0.451 78 P HA 0.102 nan 4.420 nan 0.000 0.230 78 P C -0.619 176.578 177.300 -0.172 0.000 1.168 78 P CA 0.595 63.504 63.100 -0.318 0.000 0.793 78 P CB 0.757 31.974 31.700 -0.805 0.000 0.851 79 A N -0.149 122.608 122.820 -0.105 0.000 2.427 79 A HA 0.697 5.018 4.320 0.001 0.000 0.298 79 A C -1.211 176.321 177.584 -0.086 0.000 1.036 79 A CA -0.461 51.534 52.037 -0.070 0.000 0.701 79 A CB 0.918 19.809 19.000 -0.181 0.000 1.250 79 A HN -0.083 nan 8.150 nan 0.000 0.412 80 I N 1.838 122.398 120.570 -0.016 0.000 2.499 80 I HA 0.559 4.730 4.170 0.001 0.000 0.288 80 I C 0.451 176.537 176.117 -0.052 0.000 1.048 80 I CA -0.598 60.675 61.300 -0.045 0.000 1.062 80 I CB 2.144 40.179 38.000 0.058 0.000 1.238 80 I HN 0.763 nan 8.210 nan 0.000 0.426 81 A N 6.737 129.492 122.820 -0.107 0.000 2.331 81 A HA 0.576 4.897 4.320 0.001 0.000 0.283 81 A C 0.454 177.939 177.584 -0.166 0.000 1.142 81 A CA -0.431 51.529 52.037 -0.129 0.000 0.812 81 A CB 0.171 19.071 19.000 -0.167 0.000 1.074 81 A HN 0.790 nan 8.150 nan 0.000 0.497 82 I N 2.576 123.025 120.570 -0.200 0.000 3.539 82 I HA 0.012 4.183 4.170 0.001 0.000 0.297 82 I C 0.315 176.400 176.117 -0.053 0.000 1.284 82 I CA 0.181 61.294 61.300 -0.312 0.000 1.355 82 I CB -2.002 35.855 38.000 -0.238 0.000 1.144 82 I HN 0.729 nan 8.210 nan 0.000 0.495 99 D N 0.602 120.955 120.400 -0.077 0.000 2.398 99 D HA 0.197 4.837 4.640 0.001 0.000 0.210 99 D C 1.579 177.860 176.300 -0.032 0.000 1.094 99 D CA -0.276 53.705 54.000 -0.032 0.000 0.839 99 D CB -0.058 40.739 40.800 -0.006 0.000 0.963 99 D HN 0.353 nan 8.370 nan 0.000 0.506 100 I N -0.095 120.404 120.570 -0.118 0.000 2.182 100 I HA -0.363 3.808 4.170 0.001 0.000 0.248 100 I C 1.397 177.513 176.117 -0.002 0.000 1.073 100 I CA 1.647 62.865 61.300 -0.136 0.000 1.335 100 I CB -0.010 37.797 38.000 -0.321 0.000 1.031 100 I HN -0.055 nan 8.210 nan 0.000 0.420 101 F N -0.430 119.545 119.950 0.041 0.000 2.317 101 F HA -0.109 4.418 4.527 0.001 0.000 0.293 101 F C 2.732 178.592 175.800 0.100 0.000 1.085 101 F CA 0.585 58.622 58.000 0.062 0.000 1.390 101 F CB -0.323 38.700 39.000 0.039 0.000 1.077 101 F HN 0.115 nan 8.300 nan 0.000 0.517 102 S N 0.424 116.258 115.700 0.223 0.000 2.406 102 S HA -0.090 4.381 4.470 0.001 0.000 0.228 102 S C 1.843 176.529 174.600 0.142 0.000 1.020 102 S CA 0.394 58.690 58.200 0.161 0.000 0.965 102 S CB -0.472 62.787 63.200 0.099 0.000 0.798 102 S HN 0.288 nan 8.310 nan 0.000 0.488 103 R N -0.280 120.300 120.500 0.134 0.000 2.073 103 R HA -0.033 4.308 4.340 0.001 0.000 0.234 103 R C 2.194 178.575 176.300 0.135 0.000 1.134 103 R CA 1.570 57.734 56.100 0.107 0.000 0.952 103 R CB -0.570 29.783 30.300 0.089 0.000 0.850 103 R HN 0.452 nan 8.270 nan 0.000 0.433 104 Y N 1.075 121.424 120.300 0.081 0.000 2.030 104 Y HA -0.346 4.204 4.550 0.000 0.000 0.274 104 Y C 2.299 178.242 175.900 0.072 0.000 1.153 104 Y CA 1.919 60.069 58.100 0.084 0.000 1.115 104 Y CB -0.586 37.944 38.460 0.116 0.000 0.969 104 Y HN -0.209 nan 8.280 nan 0.000 0.488 105 V N 0.332 120.394 119.914 0.247 0.000 2.317 105 V HA -0.386 3.735 4.120 0.001 0.000 0.251 105 V C 2.044 178.162 176.094 0.039 0.000 1.065 105 V CA 2.437 64.815 62.300 0.131 0.000 1.049 105 V CB -0.739 31.165 31.823 0.135 0.000 0.651 105 V HN 0.478 nan 8.190 nan 0.000 0.450 106 E N 0.206 120.427 120.200 0.034 0.000 2.072 106 E HA -0.109 4.242 4.350 0.001 0.000 0.191 106 E C 2.342 178.917 176.600 -0.041 0.000 0.985 106 E CA 1.159 57.560 56.400 0.003 0.000 0.801 106 E CB -0.438 29.271 29.700 0.015 0.000 0.750 106 E HN 0.605 nan 8.360 nan 0.000 0.452 107 A N 0.936 123.706 122.820 -0.084 0.000 1.940 107 A HA -0.163 4.158 4.320 0.001 0.000 0.219 107 A C 2.350 179.827 177.584 -0.177 0.000 1.176 107 A CA 2.072 54.023 52.037 -0.144 0.000 0.631 107 A CB -0.353 18.518 19.000 -0.215 0.000 0.814 107 A HN 0.289 nan 8.150 nan 0.000 0.446 108 V N -4.204 115.581 119.914 -0.215 0.000 3.411 108 V HA 0.492 4.612 4.120 0.001 0.000 0.287 108 V C 0.961 177.019 176.094 -0.060 0.000 1.543 108 V CA 0.489 62.692 62.300 -0.162 0.000 1.028 108 V CB -0.561 31.112 31.823 -0.251 0.000 0.840 108 V HN 0.537 nan 8.190 nan 0.000 0.435 109 G N 0.945 109.727 108.800 -0.031 0.000 2.527 109 G HA2 0.555 4.516 3.960 0.001 0.000 0.248 109 G HA3 0.555 4.516 3.960 0.001 0.000 0.248 109 G C -0.408 174.498 174.900 0.010 0.000 1.231 109 G CA -0.428 44.680 45.100 0.015 0.000 0.838 109 G HN 0.522 nan 8.290 nan 0.000 0.570 110 R N 0.009 120.522 120.500 0.022 0.000 2.686 110 R HA 0.198 4.539 4.340 0.001 0.000 0.283 110 R C -0.469 175.843 176.300 0.021 0.000 0.978 110 R CA -0.835 55.276 56.100 0.018 0.000 0.897 110 R CB 2.319 32.631 30.300 0.020 0.000 1.192 110 R HN 0.772 nan 8.270 nan 0.000 0.457 111 E N 0.720 120.929 120.200 0.015 0.000 2.820 111 E HA -0.068 4.282 4.350 0.001 0.000 0.251 111 E C 0.706 177.315 176.600 0.016 0.000 0.944 111 E CA 1.788 58.196 56.400 0.014 0.000 0.955 111 E CB 0.092 29.799 29.700 0.010 0.000 0.904 111 E HN 0.781 nan 8.360 nan 0.000 0.513 112 G N 3.783 112.592 108.800 0.015 0.000 2.213 112 G HA2 -0.221 3.740 3.960 0.001 0.000 0.236 112 G HA3 -0.221 3.740 3.960 0.001 0.000 0.236 112 G C -0.067 174.845 174.900 0.021 0.000 0.991 112 G CA 0.091 45.199 45.100 0.014 0.000 0.629 112 G HN 0.644 nan 8.290 nan 0.000 0.517 113 D N -0.220 120.200 120.400 0.034 0.000 2.414 113 D HA 0.602 5.242 4.640 0.001 0.000 0.251 113 D C 0.518 176.839 176.300 0.034 0.000 1.252 113 D CA 0.114 54.144 54.000 0.050 0.000 0.999 113 D CB 1.535 42.377 40.800 0.070 0.000 1.093 113 D HN 0.282 nan 8.370 nan 0.000 0.515 114 V N 0.286 120.226 119.914 0.043 0.000 3.007 114 V HA 0.381 4.502 4.120 0.001 0.000 0.311 114 V C -0.874 175.246 176.094 0.043 0.000 1.120 114 V CA -0.925 61.388 62.300 0.022 0.000 0.980 114 V CB 2.395 34.214 31.823 -0.007 0.000 1.033 114 V HN 0.318 nan 8.190 nan 0.000 0.429 115 L N 4.027 125.265 121.223 0.024 0.000 2.362 115 L HA 0.757 5.098 4.340 0.001 0.000 0.275 115 L C -1.093 175.769 176.870 -0.012 0.000 0.998 115 L CA -0.347 54.505 54.840 0.019 0.000 0.820 115 L CB 1.579 43.647 42.059 0.016 0.000 1.270 115 L HN 0.661 nan 8.230 nan 0.000 0.415 116 L N 5.145 126.351 121.223 -0.028 0.000 2.295 116 L HA 0.826 5.166 4.340 0.001 0.000 0.281 116 L C -0.016 176.770 176.870 -0.140 0.000 1.018 116 L CA 0.107 54.890 54.840 -0.095 0.000 0.841 116 L CB 1.054 43.027 42.059 -0.143 0.000 1.218 116 L HN 0.725 nan 8.230 nan 0.000 0.424 117 G N 6.226 114.950 108.800 -0.126 0.000 2.335 117 G HA2 0.605 4.566 3.960 0.001 0.000 0.316 117 G HA3 0.605 4.566 3.960 0.001 0.000 0.316 117 G C -0.787 174.022 174.900 -0.153 0.000 1.129 117 G CA -0.455 44.569 45.100 -0.127 0.000 0.899 117 G HN 0.588 nan 8.290 nan 0.000 0.448 118 I N 1.282 121.745 120.570 -0.178 0.000 2.433 118 I HA 0.512 4.683 4.170 0.001 0.000 0.292 118 I C -0.113 175.947 176.117 -0.096 0.000 1.001 118 I CA -0.596 60.574 61.300 -0.216 0.000 1.119 118 I CB 2.356 40.167 38.000 -0.315 0.000 1.289 118 I HN 0.438 nan 8.210 nan 0.000 0.438 119 S N 2.352 118.027 115.700 -0.042 0.000 2.652 119 S HA 0.189 4.659 4.470 0.001 0.000 0.273 119 S C 0.676 175.333 174.600 0.095 0.000 1.172 119 S CA -0.440 57.779 58.200 0.032 0.000 1.009 119 S CB 1.122 64.341 63.200 0.032 0.000 1.094 119 S HN 0.830 nan 8.310 nan 0.000 0.471 120 T N 1.232 115.859 114.554 0.121 0.000 2.915 120 T HA -0.097 4.254 4.350 0.001 0.000 0.269 120 T C 1.862 176.581 174.700 0.033 0.000 1.071 120 T CA 1.709 63.876 62.100 0.112 0.000 1.132 120 T CB -0.381 68.530 68.868 0.072 0.000 0.878 120 T HN 0.649 nan 8.240 nan 0.000 0.479 121 S N 0.470 116.186 115.700 0.027 0.000 2.456 121 S HA 0.469 4.940 4.470 0.001 0.000 0.224 121 S C 2.068 176.665 174.600 -0.005 0.000 1.035 121 S CA 0.645 58.845 58.200 -0.000 0.000 0.940 121 S CB -0.387 62.822 63.200 0.014 0.000 0.799 121 S HN 1.214 nan 8.310 nan 0.000 0.508 122 G N 1.422 110.230 108.800 0.013 0.000 2.201 122 G HA2 -0.183 3.778 3.960 0.001 0.000 0.212 122 G HA3 -0.183 3.778 3.960 0.001 0.000 0.212 122 G C 0.472 175.382 174.900 0.016 0.000 0.994 122 G CA 0.200 45.306 45.100 0.010 0.000 0.644 122 G HN 0.486 nan 8.290 nan 0.000 0.508 123 N N 0.458 119.171 118.700 0.020 0.000 2.171 123 N HA 0.187 4.928 4.740 0.001 0.000 0.212 123 N C 0.489 176.016 175.510 0.027 0.000 1.184 123 N CA 0.324 53.387 53.050 0.022 0.000 0.888 123 N CB 0.740 39.239 38.487 0.019 0.000 1.038 123 N HN 0.227 nan 8.380 nan 0.000 0.517 124 S N 1.527 117.250 115.700 0.037 0.000 3.106 124 S HA 0.004 4.474 4.470 0.001 0.000 0.363 124 S C 1.579 176.208 174.600 0.048 0.000 1.191 124 S CA 0.075 58.305 58.200 0.049 0.000 1.191 124 S CB 0.430 63.678 63.200 0.079 0.000 0.884 124 S HN 0.411 nan 8.310 nan 0.000 0.526 125 A N 5.268 128.105 122.820 0.027 0.000 1.873 125 A HA -0.278 4.043 4.320 0.001 0.000 0.218 125 A C 2.010 179.613 177.584 0.032 0.000 1.193 125 A CA 2.226 54.275 52.037 0.019 0.000 0.629 125 A CB -0.881 18.118 19.000 -0.002 0.000 0.826 125 A HN 0.880 nan 8.150 nan 0.000 0.447 126 N N 0.421 119.134 118.700 0.022 0.000 2.069 126 N HA -0.136 4.604 4.740 0.001 0.000 0.191 126 N C 1.210 176.845 175.510 0.209 0.000 1.031 126 N CA 2.014 55.087 53.050 0.038 0.000 0.852 126 N CB -1.212 37.160 38.487 -0.192 0.000 1.018 126 N HN 0.239 nan 8.380 nan 0.000 0.423 127 V N 0.817 120.879 119.914 0.246 0.000 2.594 127 V HA -0.112 4.009 4.120 0.001 0.000 0.253 127 V C 2.236 178.399 176.094 0.114 0.000 1.069 127 V CA 1.116 63.541 62.300 0.208 0.000 1.082 127 V CB -0.661 31.242 31.823 0.134 0.000 0.680 127 V HN 0.306 nan 8.190 nan 0.000 0.469 128 I N -0.523 120.098 120.570 0.085 0.000 2.202 128 I HA -0.229 3.942 4.170 0.001 0.000 0.242 128 I C 2.589 178.740 176.117 0.057 0.000 1.091 128 I CA 1.579 62.912 61.300 0.055 0.000 1.368 128 I CB -0.437 37.586 38.000 0.038 0.000 1.058 128 I HN 0.209 nan 8.210 nan 0.000 0.410 129 K N 0.912 121.350 120.400 0.063 0.000 2.026 129 K HA -0.182 4.139 4.320 0.001 0.000 0.208 129 K C 2.306 178.955 176.600 0.082 0.000 1.048 129 K CA 1.534 57.857 56.287 0.060 0.000 0.929 129 K CB -0.285 32.244 32.500 0.048 0.000 0.713 129 K HN 0.314 nan 8.250 nan 0.000 0.439 130 A N 1.992 124.886 122.820 0.124 0.000 1.873 130 A HA -0.222 4.098 4.320 0.001 0.000 0.218 130 A C 2.065 179.699 177.584 0.083 0.000 1.193 130 A CA 1.698 53.816 52.037 0.136 0.000 0.629 130 A CB -0.804 18.305 19.000 0.182 0.000 0.826 130 A HN 0.227 nan 8.150 nan 0.000 0.447 131 I N -0.414 120.194 120.570 0.063 0.000 2.248 131 I HA -0.332 3.838 4.170 0.001 0.000 0.248 131 I C 2.870 179.009 176.117 0.037 0.000 1.107 131 I CA 1.488 62.812 61.300 0.040 0.000 1.373 131 I CB -0.864 37.154 38.000 0.031 0.000 1.055 131 I HN 0.425 nan 8.210 nan 0.000 0.418 132 A N 0.777 123.621 122.820 0.040 0.000 1.897 132 A HA 0.035 4.356 4.320 0.001 0.000 0.215 132 A C 2.599 180.204 177.584 0.034 0.000 1.181 132 A CA 1.436 53.492 52.037 0.033 0.000 0.620 132 A CB -0.581 18.438 19.000 0.032 0.000 0.821 132 A HN 0.406 nan 8.150 nan 0.000 0.443 133 A N 0.101 122.948 122.820 0.044 0.000 1.873 133 A HA 0.179 4.499 4.320 0.001 0.000 0.215 133 A C 2.506 180.115 177.584 0.041 0.000 1.186 133 A CA 2.007 54.071 52.037 0.044 0.000 0.616 133 A CB -1.096 17.940 19.000 0.059 0.000 0.823 133 A HN 1.066 nan 8.150 nan 0.000 0.442 134 A N -0.310 122.538 122.820 0.045 0.000 1.948 134 A HA -0.212 4.108 4.320 0.001 0.000 0.220 134 A C 2.146 179.746 177.584 0.026 0.000 1.177 134 A CA 1.722 53.782 52.037 0.037 0.000 0.636 134 A CB -0.450 18.572 19.000 0.036 0.000 0.815 134 A HN 0.405 nan 8.150 nan 0.000 0.449 135 R N -0.674 119.841 120.500 0.024 0.000 2.189 135 R HA -0.017 4.324 4.340 0.001 0.000 0.218 135 R C 1.729 178.039 176.300 0.016 0.000 1.074 135 R CA 1.276 57.387 56.100 0.017 0.000 0.991 135 R CB -0.549 29.760 30.300 0.015 0.000 0.883 135 R HN 0.609 nan 8.270 nan 0.000 0.457 136 E N 0.718 120.929 120.200 0.019 0.000 2.152 136 E HA -0.043 4.308 4.350 0.001 0.000 0.192 136 E C 1.252 177.861 176.600 0.014 0.000 0.983 136 E CA 0.869 57.279 56.400 0.016 0.000 0.818 136 E CB 0.143 29.853 29.700 0.017 0.000 0.758 136 E HN -0.095 nan 8.360 nan 0.000 0.467 137 K N -0.481 119.929 120.400 0.017 0.000 2.525 137 K HA 0.101 4.421 4.320 0.001 0.000 0.192 137 K C 0.702 177.310 176.600 0.014 0.000 1.029 137 K CA 0.711 57.008 56.287 0.015 0.000 1.029 137 K CB -0.079 32.433 32.500 0.019 0.000 0.814 137 K HN 0.259 nan 8.250 nan 0.000 0.503 138 G N 1.935 110.743 108.800 0.013 0.000 2.249 138 G HA2 -0.299 3.662 3.960 0.001 0.000 0.273 138 G HA3 -0.299 3.662 3.960 0.001 0.000 0.273 138 G C 0.015 174.922 174.900 0.011 0.000 1.036 138 G CA 0.389 45.495 45.100 0.010 0.000 0.824 138 G HN 0.257 nan 8.290 nan 0.000 0.504 139 M N 0.061 119.670 119.600 0.014 0.000 2.367 139 M HA 0.401 4.882 4.480 0.001 0.000 0.339 139 M C 0.708 177.013 176.300 0.008 0.000 1.177 139 M CA -0.729 54.580 55.300 0.014 0.000 1.068 139 M CB 1.067 33.681 32.600 0.023 0.000 1.602 139 M HN -0.098 nan 8.290 nan 0.000 0.457 140 K N 1.684 122.085 120.400 0.001 0.000 2.258 140 K HA 0.447 4.767 4.320 0.001 0.000 0.264 140 K C -0.859 175.738 176.600 -0.005 0.000 1.007 140 K CA -0.211 56.073 56.287 -0.006 0.000 0.941 140 K CB 0.775 33.264 32.500 -0.017 0.000 0.966 140 K HN 0.453 nan 8.250 nan 0.000 0.480 141 V N 3.467 123.376 119.914 -0.009 0.000 2.577 141 V HA 0.459 4.579 4.120 0.001 0.000 0.303 141 V C -0.189 175.892 176.094 -0.021 0.000 1.042 141 V CA -0.813 61.481 62.300 -0.011 0.000 0.872 141 V CB 1.584 33.406 31.823 -0.002 0.000 0.998 141 V HN 0.557 nan 8.190 nan 0.000 0.423 142 I N 4.031 124.579 120.570 -0.036 0.000 2.465 142 I HA 0.634 4.805 4.170 0.001 0.000 0.291 142 I C 0.091 176.166 176.117 -0.070 0.000 1.014 142 I CA -0.355 60.916 61.300 -0.049 0.000 1.093 142 I CB 2.524 40.484 38.000 -0.067 0.000 1.267 142 I HN 0.740 nan 8.210 nan 0.000 0.431 143 T N 4.261 118.782 114.554 -0.055 0.000 2.885 143 T HA 0.754 5.104 4.350 0.001 0.000 0.285 143 T C -0.632 174.029 174.700 -0.066 0.000 1.019 143 T CA -0.861 61.199 62.100 -0.066 0.000 1.010 143 T CB 1.852 70.702 68.868 -0.030 0.000 1.022 143 T HN 0.339 nan 8.240 nan 0.000 0.466 144 L N 2.972 124.123 121.223 -0.120 0.000 2.319 144 L HA 0.637 4.977 4.340 0.001 0.000 0.281 144 L C 0.491 177.474 176.870 0.188 0.000 1.005 144 L CA -0.724 54.081 54.840 -0.059 0.000 0.828 144 L CB 1.663 43.425 42.059 -0.496 0.000 1.227 144 L HN 1.073 nan 8.230 nan 0.000 0.415 145 T N -0.557 114.185 114.554 0.313 0.000 2.858 145 T HA 0.885 5.236 4.350 0.001 0.000 0.285 145 T C -0.121 174.599 174.700 0.033 0.000 1.052 145 T CA -0.728 61.474 62.100 0.171 0.000 1.009 145 T CB 2.301 71.204 68.868 0.058 0.000 1.241 145 T HN 0.561 nan 8.240 nan 0.000 0.542 146 G N -0.757 108.018 108.800 -0.042 0.000 2.605 146 G HA2 0.668 4.629 3.960 0.001 0.000 0.296 146 G HA3 0.668 4.629 3.960 0.001 0.000 0.296 146 G C -0.920 173.842 174.900 -0.230 0.000 1.304 146 G CA -0.976 44.037 45.100 -0.145 0.000 0.941 146 G HN 0.977 nan 8.290 nan 0.000 0.475 147 K N -1.154 118.967 120.400 -0.465 0.000 1.792 147 K HA -0.251 4.070 4.320 0.001 0.000 0.412 147 K C 1.114 177.270 176.600 -0.740 0.000 1.788 147 K CA 1.416 57.116 56.287 -0.979 0.000 0.707 147 K CB -0.790 31.374 32.500 -0.560 0.000 1.113 147 K HN 0.735 nan 8.250 nan 0.000 0.728 148 D N 0.703 120.839 120.400 -0.439 0.000 2.351 148 D HA 0.014 4.655 4.640 0.001 0.000 0.216 148 D C 1.162 177.437 176.300 -0.042 0.000 0.968 148 D CA 1.540 55.505 54.000 -0.059 0.000 0.899 148 D CB -0.216 40.641 40.800 0.095 0.000 0.907 148 D HN 0.954 nan 8.370 nan 0.000 0.514 149 G N -1.043 107.709 108.800 -0.080 0.000 2.176 149 G HA2 -0.118 3.842 3.960 0.001 0.000 0.232 149 G HA3 -0.118 3.842 3.960 0.001 0.000 0.232 149 G C 1.005 175.897 174.900 -0.013 0.000 0.986 149 G CA 0.414 45.496 45.100 -0.030 0.000 0.643 149 G HN 0.999 nan 8.290 nan 0.000 0.522 150 G N 0.558 109.349 108.800 -0.015 0.000 2.529 150 G HA2 -0.363 3.597 3.960 0.001 0.000 0.491 150 G HA3 -0.363 3.597 3.960 0.001 0.000 0.491 150 G C 1.106 176.013 174.900 0.012 0.000 1.387 150 G CA 1.353 46.455 45.100 0.003 0.000 0.928 150 G HN 1.097 nan 8.290 nan 0.000 0.515 151 K N -0.337 120.072 120.400 0.015 0.000 2.362 151 K HA 0.083 4.404 4.320 0.001 0.000 0.200 151 K C 2.724 179.334 176.600 0.016 0.000 1.046 151 K CA 1.461 57.758 56.287 0.016 0.000 0.952 151 K CB -0.113 32.398 32.500 0.017 0.000 0.753 151 K HN 0.460 nan 8.250 nan 0.000 0.466 152 M N 1.010 120.620 119.600 0.015 0.000 2.349 152 M HA 0.014 4.495 4.480 0.001 0.000 0.266 152 M C 0.722 177.030 176.300 0.013 0.000 1.076 152 M CA 0.152 55.461 55.300 0.015 0.000 1.126 152 M CB -0.103 32.506 32.600 0.015 0.000 1.392 152 M HN 0.012 nan 8.290 nan 0.000 0.440 153 A N 1.266 124.093 122.820 0.013 0.000 2.600 153 A HA 0.183 4.504 4.320 0.001 0.000 0.253 153 A C 1.460 179.052 177.584 0.013 0.000 0.997 153 A CA 0.996 53.041 52.037 0.013 0.000 0.820 153 A CB -1.047 17.962 19.000 0.016 0.000 0.888 153 A HN 0.903 nan 8.150 nan 0.000 0.508 154 G N 1.748 110.555 108.800 0.012 0.000 2.205 154 G HA2 -0.309 3.651 3.960 0.001 0.000 0.261 154 G HA3 -0.309 3.651 3.960 0.001 0.000 0.261 154 G C 1.043 175.948 174.900 0.009 0.000 0.980 154 G CA 1.247 46.353 45.100 0.010 0.000 0.632 154 G HN 2.101 nan 8.290 nan 0.000 0.533 155 T N -1.666 112.894 114.554 0.010 0.000 3.081 155 T HA 0.628 4.978 4.350 0.001 0.000 0.255 155 T C 1.247 175.951 174.700 0.007 0.000 1.113 155 T CA 1.461 63.566 62.100 0.009 0.000 1.082 155 T CB 0.380 69.255 68.868 0.012 0.000 0.939 155 T HN 1.625 nan 8.240 nan 0.000 0.506 156 A N 1.362 124.185 122.820 0.005 0.000 2.302 156 A HA 0.437 4.757 4.320 0.001 0.000 0.285 156 A C 0.984 178.567 177.584 -0.001 0.000 1.105 156 A CA -0.607 51.430 52.037 0.000 0.000 0.816 156 A CB 0.481 19.480 19.000 -0.003 0.000 1.067 156 A HN 0.192 nan 8.150 nan 0.000 0.489 157 D N 0.200 120.597 120.400 -0.004 0.000 2.219 157 D HA 0.005 4.646 4.640 0.001 0.000 0.205 157 D C -0.031 176.267 176.300 -0.004 0.000 0.970 157 D CA 1.698 55.695 54.000 -0.005 0.000 0.851 157 D CB 0.159 40.954 40.800 -0.009 0.000 0.943 157 D HN 0.474 nan 8.370 nan 0.000 0.488 158 I N 0.914 121.481 120.570 -0.005 0.000 2.560 158 I HA 0.083 4.253 4.170 0.001 0.000 0.283 158 I C -0.581 175.539 176.117 0.004 0.000 1.115 158 I CA -0.431 60.869 61.300 0.000 0.000 1.066 158 I CB 2.633 40.632 38.000 -0.003 0.000 1.221 158 I HN -0.248 nan 8.210 nan 0.000 0.450 159 E N 7.478 127.688 120.200 0.016 0.000 2.191 159 E HA 0.546 4.897 4.350 0.001 0.000 0.278 159 E C -1.206 175.427 176.600 0.055 0.000 0.972 159 E CA -0.604 55.812 56.400 0.026 0.000 0.804 159 E CB 1.716 31.431 29.700 0.024 0.000 1.110 159 E HN 0.524 nan 8.360 nan 0.000 0.394 160 I N 5.293 125.908 120.570 0.076 0.000 2.405 160 I HA 0.306 4.476 4.170 0.001 0.000 0.280 160 I C -0.055 176.166 176.117 0.174 0.000 1.027 160 I CA -0.510 60.875 61.300 0.142 0.000 1.161 160 I CB 1.126 39.207 38.000 0.135 0.000 1.300 160 I HN 0.376 nan 8.210 nan 0.000 0.463 161 R N 5.657 126.277 120.500 0.199 0.000 2.393 161 R HA 0.605 4.945 4.340 0.001 0.000 0.310 161 R C -1.369 175.034 176.300 0.173 0.000 0.968 161 R CA -0.527 55.652 56.100 0.132 0.000 0.867 161 R CB 1.925 32.269 30.300 0.073 0.000 1.124 161 R HN 0.332 nan 8.270 nan 0.000 0.450 162 V N 7.148 127.064 119.914 0.003 0.000 2.348 162 V HA 0.264 4.385 4.120 0.001 0.000 0.270 162 V C -2.030 174.072 176.094 0.015 0.000 1.037 162 V CA -1.918 60.374 62.300 -0.014 0.000 0.872 162 V CB 1.562 33.216 31.823 -0.282 0.000 1.002 162 V HN 0.775 nan 8.190 nan 0.000 0.464 163 P HA 0.144 nan 4.420 nan 0.000 0.244 163 P C -0.674 176.774 177.300 0.245 0.000 1.723 163 P CA 0.442 63.647 63.100 0.175 0.000 1.110 163 P CB -0.399 31.453 31.700 0.255 0.000 1.972 164 H N -0.020 118.996 119.070 -0.090 0.000 2.851 164 H HA 0.490 5.046 4.556 0.001 0.000 0.372 164 H C -0.708 174.527 175.328 -0.154 0.000 1.158 164 H CA -0.804 55.278 56.048 0.057 0.000 1.159 164 H CB 0.920 30.674 29.762 -0.014 0.000 1.757 164 H HN -0.006 nan 8.280 nan 0.000 0.546 165 F N 2.020 121.594 119.950 -0.628 0.000 2.772 165 F HA 0.370 4.898 4.527 0.001 0.000 0.316 165 F C 1.281 176.804 175.800 -0.462 0.000 1.114 165 F CA 0.211 57.978 58.000 -0.389 0.000 1.191 165 F CB 1.144 40.014 39.000 -0.215 0.000 1.065 165 F HN 0.617 nan 8.300 nan 0.000 0.534 166 G N -0.695 107.679 108.800 -0.710 0.000 3.075 166 G HA2 0.197 4.158 3.960 0.001 0.000 0.156 166 G HA3 0.197 4.158 3.960 0.001 0.000 0.156 166 G C -0.252 174.695 174.900 0.077 0.000 1.403 166 G CA -0.479 44.455 45.100 -0.276 0.000 1.033 166 G HN 0.087 nan 8.290 nan 0.000 0.589 167 Y N -0.096 120.273 120.300 0.115 0.000 2.554 167 Y HA 0.108 4.659 4.550 0.002 0.000 0.353 167 Y C 2.047 178.026 175.900 0.132 0.000 1.269 167 Y CA -0.246 57.919 58.100 0.110 0.000 1.494 167 Y CB 0.613 39.132 38.460 0.098 0.000 1.365 167 Y HN 0.401 nan 8.280 nan 0.000 0.664 168 A N 0.759 123.714 122.820 0.226 0.000 1.970 168 A HA -0.139 4.182 4.320 0.001 0.000 0.216 168 A C 1.595 179.214 177.584 0.059 0.000 1.170 168 A CA 1.145 53.250 52.037 0.114 0.000 0.645 168 A CB -0.483 18.551 19.000 0.056 0.000 0.816 168 A HN 0.911 nan 8.150 nan 0.000 0.447 169 D N 0.258 120.692 120.400 0.056 0.000 2.968 169 D HA -0.260 4.381 4.640 0.001 0.000 0.215 169 D C 1.870 178.134 176.300 -0.059 0.000 1.086 169 D CA 2.006 56.013 54.000 0.012 0.000 0.891 169 D CB -0.341 40.490 40.800 0.053 0.000 1.019 169 D HN 0.311 nan 8.370 nan 0.000 0.494 170 R N 0.012 120.436 120.500 -0.126 0.000 2.148 170 R HA 0.049 4.389 4.340 0.001 0.000 0.223 170 R C 2.577 178.697 176.300 -0.299 0.000 1.088 170 R CA 0.331 56.246 56.100 -0.308 0.000 0.985 170 R CB -0.423 29.444 30.300 -0.722 0.000 0.880 170 R HN 0.443 nan 8.270 nan 0.000 0.451 171 I N 0.681 121.124 120.570 -0.212 0.000 2.193 171 I HA -0.230 3.941 4.170 0.001 0.000 0.240 171 I C 2.791 178.703 176.117 -0.342 0.000 1.084 171 I CA 0.882 62.006 61.300 -0.293 0.000 1.365 171 I CB -0.610 37.252 38.000 -0.230 0.000 1.064 171 I HN 0.067 nan 8.210 nan 0.000 0.410 172 Q N 2.091 121.810 119.800 -0.135 0.000 2.047 172 Q HA -0.306 4.035 4.340 0.001 0.000 0.211 172 Q C 1.945 177.902 176.000 -0.071 0.000 1.005 172 Q CA 2.410 58.208 55.803 -0.008 0.000 0.866 172 Q CB -0.366 28.379 28.738 0.011 0.000 0.938 172 Q HN 0.566 nan 8.270 nan 0.000 0.414 173 E N -0.241 119.896 120.200 -0.105 0.000 2.169 173 E HA -0.221 4.130 4.350 0.001 0.000 0.202 173 E C 2.003 178.512 176.600 -0.152 0.000 1.016 173 E CA 1.452 57.784 56.400 -0.113 0.000 0.817 173 E CB -0.145 29.491 29.700 -0.107 0.000 0.736 173 E HN 0.384 nan 8.360 nan 0.000 0.462 174 I N 0.007 120.430 120.570 -0.245 0.000 2.480 174 I HA -0.128 4.042 4.170 0.001 0.000 0.251 174 I C 2.011 177.966 176.117 -0.270 0.000 1.124 174 I CA 1.322 62.425 61.300 -0.328 0.000 1.444 174 I CB -1.193 36.461 38.000 -0.575 0.000 1.098 174 I HN 0.195 nan 8.210 nan 0.000 0.428 175 H N -0.028 118.878 119.070 -0.272 0.000 2.353 175 H HA -0.182 4.374 4.556 0.001 0.000 0.300 175 H C 2.192 177.382 175.328 -0.230 0.000 1.090 175 H CA 1.218 57.118 56.048 -0.246 0.000 1.327 175 H CB 0.267 29.912 29.762 -0.196 0.000 1.383 175 H HN 0.112 nan 8.280 nan 0.000 0.508 176 I N 1.714 122.231 120.570 -0.088 0.000 2.208 176 I HA -0.256 3.915 4.170 0.001 0.000 0.245 176 I C 1.688 177.600 176.117 -0.342 0.000 1.097 176 I CA 1.602 62.761 61.300 -0.235 0.000 1.363 176 I CB -0.222 37.645 38.000 -0.223 0.000 1.051 176 I HN 0.113 nan 8.210 nan 0.000 0.413 177 K N -0.439 119.854 120.400 -0.177 0.000 2.057 177 K HA -0.127 4.193 4.320 0.001 0.000 0.207 177 K C 1.997 178.592 176.600 -0.010 0.000 1.049 177 K CA 1.750 58.008 56.287 -0.049 0.000 0.931 177 K CB -0.591 31.911 32.500 0.003 0.000 0.714 177 K HN 0.250 nan 8.250 nan 0.000 0.440 178 V N 1.948 121.831 119.914 -0.052 0.000 2.392 178 V HA -0.254 3.867 4.120 0.001 0.000 0.249 178 V C 2.209 178.312 176.094 0.015 0.000 1.059 178 V CA 1.635 63.938 62.300 0.005 0.000 1.051 178 V CB -0.462 31.348 31.823 -0.023 0.000 0.658 178 V HN 0.292 nan 8.190 nan 0.000 0.455 179 I N -0.707 119.830 120.570 -0.056 0.000 2.163 179 I HA -0.265 3.906 4.170 0.001 0.000 0.240 179 I C 2.453 178.677 176.117 0.179 0.000 1.081 179 I CA 1.861 63.155 61.300 -0.010 0.000 1.353 179 I CB -0.565 37.406 38.000 -0.048 0.000 1.054 179 I HN 0.414 nan 8.210 nan 0.000 0.407 180 H N 0.517 119.678 119.070 0.153 0.000 2.265 180 H HA -0.243 4.313 4.556 0.001 0.000 0.293 180 H C 2.357 177.761 175.328 0.127 0.000 1.089 180 H CA 1.846 57.986 56.048 0.154 0.000 1.244 180 H CB -0.154 29.677 29.762 0.116 0.000 1.355 180 H HN 0.232 nan 8.280 nan 0.000 0.485 181 I N 0.561 121.273 120.570 0.238 0.000 2.208 181 I HA -0.295 3.875 4.170 0.001 0.000 0.245 181 I C 2.315 178.523 176.117 0.151 0.000 1.097 181 I CA 1.093 62.490 61.300 0.161 0.000 1.363 181 I CB -0.215 37.863 38.000 0.131 0.000 1.051 181 I HN 0.227 nan 8.210 nan 0.000 0.413 182 L N 0.047 121.365 121.223 0.158 0.000 2.046 182 L HA -0.236 4.105 4.340 0.001 0.000 0.208 182 L C 2.487 179.479 176.870 0.203 0.000 1.077 182 L CA 1.531 56.468 54.840 0.163 0.000 0.747 182 L CB -0.472 41.682 42.059 0.159 0.000 0.896 182 L HN 0.249 nan 8.230 nan 0.000 0.432 183 I N -1.083 119.633 120.570 0.244 0.000 2.226 183 I HA -0.292 3.878 4.170 0.001 0.000 0.245 183 I C 2.637 178.853 176.117 0.166 0.000 1.100 183 I CA 0.855 62.282 61.300 0.213 0.000 1.374 183 I CB -0.369 37.745 38.000 0.190 0.000 1.057 183 I HN 0.270 nan 8.210 nan 0.000 0.413 184 Q N 1.017 120.902 119.800 0.142 0.000 2.014 184 Q HA -0.158 4.183 4.340 0.001 0.000 0.207 184 Q C 2.324 178.386 176.000 0.103 0.000 0.993 184 Q CA 1.818 57.685 55.803 0.108 0.000 0.850 184 Q CB -0.749 28.044 28.738 0.090 0.000 0.916 184 Q HN 0.488 nan 8.270 nan 0.000 0.417 185 L N -0.298 120.984 121.223 0.099 0.000 2.042 185 L HA -0.196 4.144 4.340 0.001 0.000 0.210 185 L C 2.350 179.268 176.870 0.081 0.000 1.076 185 L CA 1.078 55.965 54.840 0.078 0.000 0.749 185 L CB -0.609 41.489 42.059 0.066 0.000 0.893 185 L HN 0.249 nan 8.230 nan 0.000 0.432 186 I N -0.011 120.621 120.570 0.104 0.000 2.226 186 I HA -0.285 3.886 4.170 0.001 0.000 0.245 186 I C 2.630 178.830 176.117 0.138 0.000 1.100 186 I CA 1.278 62.634 61.300 0.093 0.000 1.374 186 I CB -0.236 37.834 38.000 0.117 0.000 1.057 186 I HN 0.307 nan 8.210 nan 0.000 0.413 187 E N 2.015 122.326 120.200 0.186 0.000 2.049 187 E HA -0.270 4.080 4.350 0.001 0.000 0.198 187 E C 2.025 178.712 176.600 0.144 0.000 1.007 187 E CA 1.895 58.421 56.400 0.211 0.000 0.809 187 E CB -0.117 29.676 29.700 0.154 0.000 0.749 187 E HN 0.316 nan 8.360 nan 0.000 0.450 188 K N -0.069 120.390 120.400 0.098 0.000 2.288 188 K HA -0.070 4.250 4.320 0.001 0.000 0.201 188 K C 2.018 178.656 176.600 0.065 0.000 1.048 188 K CA 1.005 57.334 56.287 0.070 0.000 0.956 188 K CB 0.026 32.558 32.500 0.052 0.000 0.746 188 K HN 0.218 nan 8.250 nan 0.000 0.461 189 E N 0.273 120.514 120.200 0.068 0.000 2.158 189 E HA -0.048 4.303 4.350 0.001 0.000 0.191 189 E C 1.909 178.549 176.600 0.067 0.000 0.982 189 E CA 0.770 57.200 56.400 0.051 0.000 0.823 189 E CB 0.139 29.856 29.700 0.028 0.000 0.766 189 E HN 0.238 nan 8.360 nan 0.000 0.468 190 M N 0.239 119.904 119.600 0.110 0.000 2.216 190 M HA -0.056 4.425 4.480 0.001 0.000 0.264 190 M C 2.312 178.686 176.300 0.123 0.000 1.080 190 M CA 0.671 56.057 55.300 0.143 0.000 1.153 190 M CB -1.061 31.716 32.600 0.296 0.000 1.356 190 M HN -0.009 nan 8.290 nan 0.000 0.432 191 V N 0.164 120.145 119.914 0.113 0.000 3.546 191 V HA -0.035 4.085 4.120 0.001 0.000 0.272 191 V C 0.822 176.949 176.094 0.055 0.000 1.228 191 V CA 0.685 63.031 62.300 0.076 0.000 1.184 191 V CB -1.041 30.818 31.823 0.059 0.000 0.886 191 V HN 0.302 nan 8.190 nan 0.000 0.508 192 K N 0.000 120.433 120.400 0.055 0.000 2.780 192 K HA 0.000 4.321 4.320 0.001 0.000 0.191 192 K CA 0.000 56.310 56.287 0.039 0.000 0.838 192 K CB 0.000 32.521 32.500 0.035 0.000 1.064 192 K HN 0.000 nan 8.250 nan 0.000 0.543