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_D 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 0.000 176.106 176.300 -0.324 0.000 1.140 1 M CA 0.000 55.179 55.300 -0.202 0.000 0.988 1 M CB 0.000 32.536 32.600 -0.106 0.000 1.302 2 Y N 0.094 120.398 120.300 0.007 0.000 2.658 2 Y HA 0.241 2.383 4.550 -4.013 0.000 0.276 2 Y C 1.835 177.741 175.900 0.009 0.000 1.167 2 Y CA -0.057 58.048 58.100 0.009 0.000 1.230 2 Y CB 0.124 38.590 38.460 0.010 0.000 1.144 2 Y HN 0.637 nan 8.280 nan 0.000 0.529 3 Q N 0.939 120.809 119.800 0.117 0.000 2.217 3 Q HA -0.237 1.694 4.340 -4.014 0.000 0.209 3 Q C 0.768 176.807 176.000 0.064 0.000 0.988 3 Q CA 2.147 57.996 55.803 0.077 0.000 0.878 3 Q CB 0.184 28.948 28.738 0.044 0.000 0.909 3 Q HN 0.503 nan 8.270 nan 0.000 0.424 4 D N 0.345 120.779 120.400 0.057 0.000 2.085 4 D HA -0.127 2.105 4.640 -4.014 0.000 0.199 4 D C 1.996 178.334 176.300 0.064 0.000 0.981 4 D CA 0.527 54.555 54.000 0.047 0.000 0.834 4 D CB -0.449 40.369 40.800 0.030 0.000 0.992 4 D HN 0.246 nan 8.370 nan 0.000 0.457 5 L N 1.093 122.373 121.223 0.094 0.000 2.010 5 L HA -0.248 1.684 4.340 -4.014 0.000 0.219 5 L C 2.479 179.397 176.870 0.080 0.000 1.077 5 L CA 1.247 56.151 54.840 0.106 0.000 0.773 5 L CB -0.312 41.856 42.059 0.181 0.000 0.892 5 L HN 0.062 nan 8.230 nan 0.000 0.436 6 I N -0.817 119.801 120.570 0.081 0.000 2.118 6 I HA -0.388 1.374 4.170 -4.014 0.000 0.241 6 I C 2.695 178.835 176.117 0.038 0.000 1.070 6 I CA 1.547 62.877 61.300 0.050 0.000 1.327 6 I CB -0.582 37.447 38.000 0.049 0.000 1.034 6 I HN 0.320 nan 8.210 nan 0.000 0.405 7 R N 0.568 121.092 120.500 0.040 0.000 2.115 7 R HA -0.101 1.831 4.340 -4.014 0.000 0.230 7 R C 2.088 178.406 176.300 0.030 0.000 1.111 7 R CA 0.944 57.062 56.100 0.031 0.000 0.976 7 R CB -0.425 29.892 30.300 0.029 0.000 0.870 7 R HN 0.533 nan 8.270 nan 0.000 0.445 8 N N 0.667 119.389 118.700 0.036 0.000 2.058 8 N HA -0.163 2.168 4.740 -4.014 0.000 0.191 8 N C 1.567 177.097 175.510 0.033 0.000 1.037 8 N CA 1.203 54.274 53.050 0.035 0.000 0.848 8 N CB 0.010 38.522 38.487 0.042 0.000 1.021 8 N HN 0.263 nan 8.380 nan 0.000 0.422 9 E N 1.341 121.561 120.200 0.032 0.000 2.051 9 E HA -0.131 1.811 4.350 -4.014 0.000 0.192 9 E C 2.352 178.960 176.600 0.013 0.000 0.991 9 E CA 0.575 56.989 56.400 0.024 0.000 0.799 9 E CB -0.524 29.189 29.700 0.022 0.000 0.748 9 E HN 0.385 nan 8.360 nan 0.000 0.449 10 L N 0.985 122.217 121.223 0.014 0.000 2.129 10 L HA -0.238 1.694 4.340 -4.014 0.000 0.212 10 L C 2.075 178.952 176.870 0.013 0.000 1.087 10 L CA 1.249 56.094 54.840 0.009 0.000 0.757 10 L CB -0.534 41.532 42.059 0.012 0.000 0.896 10 L HN 0.158 nan 8.230 nan 0.000 0.434 11 N N -0.569 118.142 118.700 0.019 0.000 2.135 11 N HA -0.197 2.135 4.740 -4.014 0.000 0.186 11 N C 1.827 177.354 175.510 0.027 0.000 1.027 11 N CA 0.798 53.862 53.050 0.023 0.000 0.849 11 N CB -0.002 38.500 38.487 0.025 0.000 1.002 11 N HN 0.305 nan 8.380 nan 0.000 0.425 12 E N 0.698 120.915 120.200 0.029 0.000 2.118 12 E HA -0.224 1.717 4.350 -4.014 0.000 0.195 12 E C 1.890 178.502 176.600 0.020 0.000 0.992 12 E CA 1.063 57.486 56.400 0.038 0.000 0.804 12 E CB -0.007 29.719 29.700 0.042 0.000 0.741 12 E HN 0.391 nan 8.360 nan 0.000 0.458 13 A N 1.294 124.112 122.820 -0.003 0.000 1.835 13 A HA -0.164 1.748 4.320 -4.014 0.000 0.215 13 A C 2.466 180.055 177.584 0.008 0.000 1.199 13 A CA 2.076 54.104 52.037 -0.016 0.000 0.615 13 A CB -1.187 17.799 19.000 -0.024 0.000 0.838 13 A HN 0.406 nan 8.150 nan 0.000 0.444 14 A N -0.361 122.469 122.820 0.017 0.000 1.915 14 A HA -0.301 1.610 4.320 -4.014 0.000 0.220 14 A C 1.886 179.494 177.584 0.041 0.000 1.198 14 A CA 2.272 54.326 52.037 0.027 0.000 0.647 14 A CB -0.796 18.219 19.000 0.025 0.000 0.825 14 A HN 0.672 nan 8.150 nan 0.000 0.456 15 E N -1.219 119.008 120.200 0.044 0.000 2.058 15 E HA -0.153 1.788 4.350 -4.014 0.000 0.194 15 E C 2.186 178.833 176.600 0.079 0.000 0.997 15 E CA 1.912 58.347 56.400 0.059 0.000 0.801 15 E CB -0.328 29.410 29.700 0.064 0.000 0.746 15 E HN 0.644 nan 8.360 nan 0.000 0.450 16 T N 1.303 115.904 114.554 0.078 0.000 2.777 16 T HA -0.135 1.806 4.350 -4.014 0.000 0.266 16 T C 1.704 176.479 174.700 0.126 0.000 1.040 16 T CA 0.768 62.928 62.100 0.101 0.000 1.141 16 T CB -0.244 68.646 68.868 0.037 0.000 0.868 16 T HN 0.014 nan 8.240 nan 0.000 0.444 17 L N 2.007 123.283 121.223 0.089 0.000 1.970 17 L HA -0.016 1.915 4.340 -4.014 0.000 0.212 17 L C 2.664 179.622 176.870 0.145 0.000 1.071 17 L CA 2.170 57.082 54.840 0.120 0.000 0.751 17 L CB -1.606 40.495 42.059 0.069 0.000 0.889 17 L HN 0.253 nan 8.230 nan 0.000 0.432 18 A N 0.024 122.901 122.820 0.094 0.000 1.882 18 A HA -0.359 1.552 4.320 -4.014 0.000 0.220 18 A C 2.098 179.731 177.584 0.080 0.000 1.253 18 A CA 2.561 54.643 52.037 0.075 0.000 0.664 18 A CB -1.177 17.857 19.000 0.057 0.000 0.838 18 A HN 0.681 nan 8.150 nan 0.000 0.460 19 N N -1.365 117.394 118.700 0.099 0.000 2.166 19 N HA -0.124 2.207 4.740 -4.014 0.000 0.186 19 N C 1.440 177.008 175.510 0.096 0.000 1.019 19 N CA 1.486 54.591 53.050 0.093 0.000 0.856 19 N CB -0.672 37.883 38.487 0.113 0.000 0.993 19 N HN 0.536 nan 8.380 nan 0.000 0.426 20 F N 1.660 121.631 119.950 0.035 0.000 2.126 20 F HA -0.144 2.034 4.527 -3.916 0.000 0.299 20 F C 2.060 177.874 175.800 0.023 0.000 1.096 20 F CA 0.842 58.859 58.000 0.029 0.000 1.255 20 F CB -0.329 38.684 39.000 0.022 0.000 0.997 20 F HN -0.008 nan 8.300 nan 0.000 0.479 21 L N 1.410 122.646 121.223 0.021 0.000 2.072 21 L HA -0.132 1.800 4.340 -4.014 0.000 0.205 21 L C 2.482 179.298 176.870 -0.091 0.000 1.079 21 L CA 2.262 57.086 54.840 -0.028 0.000 0.752 21 L CB -1.337 40.759 42.059 0.063 0.000 0.906 21 L HN 0.305 nan 8.230 nan 0.000 0.436 22 K N -0.397 119.970 120.400 -0.055 0.000 2.002 22 K HA -0.210 1.701 4.320 -4.014 0.000 0.209 22 K C 0.502 177.057 176.600 -0.076 0.000 1.048 22 K CA 1.272 57.532 56.287 -0.045 0.000 0.930 22 K CB -1.026 31.465 32.500 -0.015 0.000 0.714 22 K HN 0.334 nan 8.250 nan 0.000 0.438 23 D N 2.274 122.608 120.400 -0.111 0.000 2.479 23 D HA -0.068 2.163 4.640 -4.014 0.000 0.257 23 D C 0.190 176.416 176.300 -0.125 0.000 1.230 23 D CA 0.234 54.167 54.000 -0.112 0.000 0.912 23 D CB 0.680 41.403 40.800 -0.128 0.000 1.130 23 D HN 0.146 nan 8.370 nan 0.000 0.515 24 D N 3.643 124.017 120.400 -0.043 0.000 2.123 24 D HA -0.178 2.053 4.640 -4.014 0.000 0.196 24 D C 1.842 178.201 176.300 0.099 0.000 0.992 24 D CA 1.515 55.518 54.000 0.006 0.000 0.833 24 D CB -0.251 40.623 40.800 0.125 0.000 0.954 24 D HN 0.574 nan 8.370 nan 0.000 0.455 25 A N 1.370 124.261 122.820 0.118 0.000 1.884 25 A HA -0.329 1.582 4.320 -4.014 0.000 0.219 25 A C 1.952 179.556 177.584 0.033 0.000 1.197 25 A CA 2.250 54.363 52.037 0.127 0.000 0.637 25 A CB -1.231 17.790 19.000 0.035 0.000 0.827 25 A HN 0.354 nan 8.150 nan 0.000 0.450 26 N N -0.339 118.286 118.700 -0.126 0.000 2.049 26 N HA -0.213 2.119 4.740 -4.014 0.000 0.198 26 N C 1.487 176.895 175.510 -0.170 0.000 1.030 26 N CA 1.681 54.568 53.050 -0.272 0.000 0.870 26 N CB -0.349 37.645 38.487 -0.821 0.000 1.045 26 N HN 0.414 nan 8.380 nan 0.000 0.434 27 I N 0.474 120.922 120.570 -0.204 0.000 2.439 27 I HA -0.151 1.610 4.170 -4.014 0.000 0.251 27 I C 1.515 177.518 176.117 -0.190 0.000 1.139 27 I CA 1.505 62.684 61.300 -0.201 0.000 1.438 27 I CB -1.338 36.500 38.000 -0.271 0.000 1.085 27 I HN 0.231 nan 8.210 nan 0.000 0.427 28 H N 0.516 119.563 119.070 -0.039 0.000 2.482 28 H HA 0.161 2.307 4.556 -4.016 0.000 0.286 28 H C 2.276 177.599 175.328 -0.009 0.000 1.017 28 H CA 1.104 57.140 56.048 -0.019 0.000 1.322 28 H CB 0.040 29.789 29.762 -0.022 0.000 1.426 28 H HN 0.269 nan 8.280 nan 0.000 0.546 29 A N 1.240 124.127 122.820 0.112 0.000 1.858 29 A HA -0.139 1.772 4.320 -4.014 0.000 0.216 29 A C 2.265 179.884 177.584 0.058 0.000 1.190 29 A CA 1.429 53.510 52.037 0.074 0.000 0.617 29 A CB -0.751 18.291 19.000 0.069 0.000 0.827 29 A HN 0.330 nan 8.150 nan 0.000 0.443 30 I N -0.174 120.435 120.570 0.066 0.000 2.113 30 I HA -0.383 1.378 4.170 -4.014 0.000 0.242 30 I C 2.907 179.048 176.117 0.040 0.000 1.064 30 I CA 2.295 63.634 61.300 0.064 0.000 1.320 30 I CB -0.552 37.500 38.000 0.087 0.000 1.028 30 I HN 0.639 nan 8.210 nan 0.000 0.406 31 Q N 1.360 121.179 119.800 0.031 0.000 2.083 31 Q HA -0.177 1.754 4.340 -4.014 0.000 0.198 31 Q C 2.376 178.391 176.000 0.025 0.000 0.969 31 Q CA 1.051 56.868 55.803 0.024 0.000 0.838 31 Q CB -0.047 28.699 28.738 0.013 0.000 0.900 31 Q HN 0.448 nan 8.270 nan 0.000 0.436 32 R N 0.449 120.971 120.500 0.037 0.000 2.103 32 R HA -0.183 1.748 4.340 -4.014 0.000 0.242 32 R C 2.402 178.701 176.300 -0.002 0.000 1.142 32 R CA 1.321 57.433 56.100 0.020 0.000 0.960 32 R CB -0.705 29.613 30.300 0.029 0.000 0.858 32 R HN 0.366 nan 8.270 nan 0.000 0.439 33 A N 1.730 124.551 122.820 0.001 0.000 1.849 33 A HA -0.185 1.727 4.320 -4.014 0.000 0.217 33 A C 2.510 180.080 177.584 -0.023 0.000 1.202 33 A CA 2.063 54.092 52.037 -0.013 0.000 0.629 33 A CB -0.975 18.019 19.000 -0.009 0.000 0.834 33 A HN 0.417 nan 8.150 nan 0.000 0.447 34 A N -0.879 121.939 122.820 -0.003 0.000 1.948 34 A HA -0.059 1.852 4.320 -4.014 0.000 0.220 34 A C 2.262 179.807 177.584 -0.065 0.000 1.177 34 A CA 2.095 54.124 52.037 -0.012 0.000 0.636 34 A CB -1.036 17.976 19.000 0.021 0.000 0.815 34 A HN 0.469 nan 8.150 nan 0.000 0.449 35 V N -0.399 119.486 119.914 -0.049 0.000 2.307 35 V HA -0.224 1.487 4.120 -4.014 0.000 0.245 35 V C 2.462 178.493 176.094 -0.105 0.000 1.045 35 V CA 1.882 64.142 62.300 -0.066 0.000 1.024 35 V CB -0.844 30.959 31.823 -0.033 0.000 0.651 35 V HN 0.603 nan 8.190 nan 0.000 0.449 36 L N -0.337 120.833 121.223 -0.089 0.000 2.043 36 L HA -0.186 1.745 4.340 -4.014 0.000 0.212 36 L C 2.178 178.931 176.870 -0.194 0.000 1.075 36 L CA 1.898 56.675 54.840 -0.106 0.000 0.752 36 L CB -0.596 41.423 42.059 -0.067 0.000 0.891 36 L HN 0.204 nan 8.230 nan 0.000 0.432 37 L N -0.965 120.112 121.223 -0.243 0.000 1.994 37 L HA -0.186 1.745 4.340 -4.014 0.000 0.208 37 L C 2.682 179.004 176.870 -0.914 0.000 1.071 37 L CA 1.296 55.851 54.840 -0.475 0.000 0.745 37 L CB -0.887 40.984 42.059 -0.315 0.000 0.892 37 L HN 0.383 nan 8.230 nan 0.000 0.431 38 A N 0.163 122.622 122.820 -0.602 0.000 1.873 38 A HA -0.281 1.630 4.320 -4.014 0.000 0.218 38 A C 1.879 179.264 177.584 -0.331 0.000 1.193 38 A CA 2.293 54.041 52.037 -0.481 0.000 0.629 38 A CB -0.732 18.132 19.000 -0.226 0.000 0.826 38 A HN 0.426 nan 8.150 nan 0.000 0.447 39 D N -0.045 120.219 120.400 -0.227 0.000 2.178 39 D HA -0.076 2.156 4.640 -4.014 0.000 0.201 39 D C 2.238 178.467 176.300 -0.118 0.000 0.980 39 D CA 1.535 55.459 54.000 -0.127 0.000 0.842 39 D CB -0.401 40.345 40.800 -0.091 0.000 0.948 39 D HN 0.444 nan 8.370 nan 0.000 0.472 40 S N 0.396 115.975 115.700 -0.201 0.000 2.371 40 S HA -0.066 1.995 4.470 -4.014 0.000 0.224 40 S C 1.729 176.383 174.600 0.089 0.000 1.029 40 S CA 0.357 58.511 58.200 -0.077 0.000 0.978 40 S CB -0.300 62.851 63.200 -0.081 0.000 0.833 40 S HN 0.136 nan 8.310 nan 0.000 0.466 41 F N 2.283 122.191 119.950 -0.069 0.000 2.091 41 F HA -0.061 2.055 4.527 -4.018 0.000 0.299 41 F C 2.152 177.909 175.800 -0.072 0.000 1.103 41 F CA 0.486 58.431 58.000 -0.092 0.000 1.228 41 F CB -1.176 37.712 39.000 -0.185 0.000 0.984 41 F HN 0.165 nan 8.300 nan 0.000 0.477 42 K N 0.061 120.518 120.400 0.094 0.000 2.063 42 K HA -0.083 1.828 4.320 -4.014 0.000 0.208 42 K C 1.773 178.396 176.600 0.037 0.000 1.048 42 K CA 1.368 57.679 56.287 0.040 0.000 0.928 42 K CB -0.480 32.019 32.500 -0.002 0.000 0.713 42 K HN 0.204 nan 8.250 nan 0.000 0.442 43 A N 0.463 123.305 122.820 0.036 0.000 2.346 43 A HA 0.262 2.173 4.320 -4.014 0.000 0.242 43 A C 1.155 178.765 177.584 0.044 0.000 1.323 43 A CA 0.594 52.650 52.037 0.031 0.000 0.940 43 A CB -0.681 18.330 19.000 0.019 0.000 0.943 43 A HN 0.447 nan 8.150 nan 0.000 0.501 44 G N -1.603 107.231 108.800 0.058 0.000 2.168 44 G HA2 -0.134 1.417 3.960 -4.014 0.000 0.263 44 G HA3 -0.134 1.417 3.960 -4.014 0.000 0.263 44 G C 0.755 175.696 174.900 0.068 0.000 0.977 44 G CA 0.526 45.656 45.100 0.051 0.000 0.659 44 G HN 1.423 nan 8.290 nan 0.000 0.533 45 G N -0.471 108.396 108.800 0.111 0.000 2.528 45 G HA2 0.711 2.262 3.960 -4.014 0.000 0.289 45 G HA3 0.711 2.262 3.960 -4.014 0.000 0.289 45 G C 0.054 175.074 174.900 0.200 0.000 1.192 45 G CA 0.006 45.184 45.100 0.129 0.000 0.921 45 G HN 0.933 nan 8.290 nan 0.000 0.512 46 K N -1.809 118.695 120.400 0.173 0.000 2.395 46 K HA 0.738 2.650 4.320 -4.014 0.000 0.245 46 K C -1.419 175.335 176.600 0.258 0.000 1.017 46 K CA -0.984 55.404 56.287 0.168 0.000 0.852 46 K CB 2.278 34.824 32.500 0.078 0.000 1.311 46 K HN 0.432 nan 8.250 nan 0.000 0.452 47 V N 2.228 122.313 119.914 0.285 0.000 2.483 47 V HA 0.467 2.178 4.120 -4.014 0.000 0.295 47 V C -1.232 174.980 176.094 0.197 0.000 1.035 47 V CA -0.917 61.558 62.300 0.292 0.000 0.896 47 V CB 1.072 33.162 31.823 0.445 0.000 0.986 47 V HN 0.656 nan 8.190 nan 0.000 0.447 48 L N 6.824 128.145 121.223 0.162 0.000 2.296 48 L HA 0.673 2.604 4.340 -4.014 0.000 0.286 48 L C 0.198 177.123 176.870 0.092 0.000 1.023 48 L CA -0.183 54.739 54.840 0.136 0.000 0.812 48 L CB 1.924 44.077 42.059 0.156 0.000 1.223 48 L HN 0.849 nan 8.230 nan 0.000 0.421 49 S N 1.939 117.673 115.700 0.057 0.000 2.648 49 S HA 0.891 2.953 4.470 -4.014 0.000 0.305 49 S C -0.478 174.020 174.600 -0.171 0.000 1.094 49 S CA -0.680 57.509 58.200 -0.018 0.000 0.983 49 S CB 2.131 65.393 63.200 0.103 0.000 1.101 49 S HN 0.857 nan 8.310 nan 0.000 0.514 50 C N -1.158 117.960 119.300 -0.303 0.000 3.312 50 C HA 1.029 3.080 4.460 -4.014 0.000 0.332 50 C C -0.038 174.698 174.990 -0.424 0.000 1.340 50 C CA -0.019 58.650 59.018 -0.582 0.000 1.265 50 C CB 0.761 27.627 27.740 -1.456 0.000 1.563 50 C HN 1.696 nan 8.230 nan 0.000 0.471 51 G N 1.140 109.779 108.800 -0.268 0.000 2.489 51 G HA2 0.562 2.113 3.960 -4.014 0.000 0.291 51 G HA3 0.562 2.113 3.960 -4.014 0.000 0.291 51 G C -2.108 172.944 174.900 0.253 0.000 1.487 51 G CA -0.578 44.529 45.100 0.012 0.000 0.795 51 G HN 0.934 nan 8.290 nan 0.000 0.513 52 N N -0.382 118.450 118.700 0.220 0.000 2.476 52 N HA 0.616 2.948 4.740 -4.014 0.000 0.276 52 N C 1.199 176.779 175.510 0.118 0.000 1.204 52 N CA 0.566 53.725 53.050 0.182 0.000 0.974 52 N CB 1.553 40.122 38.487 0.137 0.000 1.204 52 N HN 1.369 nan 8.380 nan 0.000 0.543 53 G N 0.732 109.574 108.800 0.071 0.000 2.632 53 G HA2 -0.384 1.168 3.960 -4.014 0.000 0.322 53 G HA3 -0.384 1.168 3.960 -4.014 0.000 0.322 53 G C 1.142 176.089 174.900 0.078 0.000 1.326 53 G CA 0.795 45.926 45.100 0.051 0.000 0.986 53 G HN 0.715 nan 8.290 nan 0.000 0.541 54 G N -1.038 107.790 108.800 0.047 0.000 2.562 54 G HA2 -0.086 1.465 3.960 -4.014 0.000 0.223 54 G HA3 -0.086 1.465 3.960 -4.014 0.000 0.223 54 G C 2.056 176.991 174.900 0.058 0.000 1.102 54 G CA 2.037 47.161 45.100 0.041 0.000 0.742 54 G HN 1.047 nan 8.290 nan 0.000 0.587 55 S N -0.768 114.979 115.700 0.079 0.000 2.461 55 S HA -0.007 2.055 4.470 -4.014 0.000 0.228 55 S C 1.923 176.577 174.600 0.091 0.000 1.005 55 S CA 0.811 59.059 58.200 0.080 0.000 0.942 55 S CB -0.211 63.045 63.200 0.094 0.000 0.776 55 S HN 0.701 nan 8.310 nan 0.000 0.514 56 H N 0.451 119.536 119.070 0.026 0.000 2.353 56 H HA -0.034 2.112 4.556 -4.017 0.000 0.300 56 H C 2.155 177.493 175.328 0.017 0.000 1.090 56 H CA 1.727 57.789 56.048 0.023 0.000 1.327 56 H CB -0.760 29.032 29.762 0.051 0.000 1.383 56 H HN 0.345 nan 8.280 nan 0.000 0.508 57 C N 0.849 120.181 119.300 0.053 0.000 2.401 57 C HA -0.164 1.888 4.460 -4.014 0.000 0.276 57 C C 2.204 177.173 174.990 -0.036 0.000 1.233 57 C CA 1.495 60.498 59.018 -0.025 0.000 1.753 57 C CB -0.660 27.092 27.740 0.021 0.000 2.029 57 C HN 0.699 nan 8.230 nan 0.000 0.478 58 D N 0.638 121.024 120.400 -0.023 0.000 2.219 58 D HA -0.027 2.205 4.640 -4.014 0.000 0.205 58 D C 2.114 178.410 176.300 -0.007 0.000 0.970 58 D CA 1.381 55.373 54.000 -0.013 0.000 0.851 58 D CB -0.432 40.335 40.800 -0.056 0.000 0.943 58 D HN 0.557 nan 8.370 nan 0.000 0.488 59 A N 0.126 122.895 122.820 -0.085 0.000 2.021 59 A HA 0.016 1.928 4.320 -4.014 0.000 0.216 59 A C 2.155 179.708 177.584 -0.051 0.000 1.163 59 A CA 0.479 52.469 52.037 -0.079 0.000 0.676 59 A CB -0.280 18.633 19.000 -0.144 0.000 0.818 59 A HN 0.090 nan 8.150 nan 0.000 0.453 60 M N -1.822 117.676 119.600 -0.171 0.000 2.098 60 M HA -0.086 1.985 4.480 -4.014 0.000 0.262 60 M C 2.243 178.545 176.300 0.002 0.000 1.072 60 M CA 1.917 57.135 55.300 -0.137 0.000 1.133 60 M CB -0.637 31.832 32.600 -0.218 0.000 1.344 60 M HN 0.659 nan 8.290 nan 0.000 0.414 61 H N 0.261 119.317 119.070 -0.023 0.000 2.353 61 H HA -0.239 1.904 4.556 -4.022 0.000 0.298 61 H C 1.766 177.154 175.328 0.099 0.000 1.103 61 H CA 2.306 58.376 56.048 0.038 0.000 1.293 61 H CB -0.224 29.576 29.762 0.062 0.000 1.372 61 H HN 0.307 nan 8.280 nan 0.000 0.501 62 F N 0.663 120.594 119.950 -0.031 0.000 2.069 62 F HA -0.201 1.948 4.527 -3.962 0.000 0.298 62 F C 2.475 178.222 175.800 -0.089 0.000 1.113 62 F CA 1.880 59.846 58.000 -0.057 0.000 1.214 62 F CB -1.031 37.951 39.000 -0.030 0.000 0.978 62 F HN 0.272 nan 8.300 nan 0.000 0.474 63 A N -0.066 122.714 122.820 -0.067 0.000 1.854 63 A HA -0.132 1.779 4.320 -4.014 0.000 0.214 63 A C 2.095 179.542 177.584 -0.228 0.000 1.192 63 A CA 1.496 53.405 52.037 -0.214 0.000 0.611 63 A CB -1.014 17.930 19.000 -0.093 0.000 0.832 63 A HN 0.512 nan 8.150 nan 0.000 0.442 64 E N -0.177 119.916 120.200 -0.179 0.000 2.065 64 E HA -0.250 1.692 4.350 -4.014 0.000 0.201 64 E C 2.065 178.543 176.600 -0.202 0.000 1.016 64 E CA 1.550 57.846 56.400 -0.172 0.000 0.818 64 E CB -0.169 29.456 29.700 -0.125 0.000 0.749 64 E HN 0.519 nan 8.360 nan 0.000 0.453 65 E N 0.498 120.524 120.200 -0.289 0.000 2.038 65 E HA -0.196 1.745 4.350 -4.014 0.000 0.195 65 E C 2.325 178.808 176.600 -0.197 0.000 1.000 65 E CA 1.032 57.269 56.400 -0.272 0.000 0.803 65 E CB -0.309 29.170 29.700 -0.368 0.000 0.750 65 E HN 0.343 nan 8.360 nan 0.000 0.448 66 L N 0.409 121.503 121.223 -0.214 0.000 2.056 66 L HA -0.134 1.797 4.340 -4.014 0.000 0.207 66 L C 2.584 179.422 176.870 -0.053 0.000 1.078 66 L CA 1.385 56.175 54.840 -0.083 0.000 0.749 66 L CB -0.928 41.037 42.059 -0.157 0.000 0.901 66 L HN 0.076 nan 8.230 nan 0.000 0.433 67 T N 0.213 114.691 114.554 -0.126 0.000 2.708 67 T HA -0.122 1.819 4.350 -4.014 0.000 0.266 67 T C 1.881 176.542 174.700 -0.065 0.000 1.037 67 T CA 1.462 63.522 62.100 -0.067 0.000 1.146 67 T CB -0.555 68.267 68.868 -0.077 0.000 0.865 67 T HN 0.574 nan 8.240 nan 0.000 0.435 68 G N 1.082 109.820 108.800 -0.103 0.000 2.479 68 G HA2 -0.211 1.341 3.960 -4.014 0.000 0.220 68 G HA3 -0.211 1.341 3.960 -4.014 0.000 0.220 68 G C 1.689 176.484 174.900 -0.174 0.000 1.115 68 G CA 0.436 45.469 45.100 -0.110 0.000 0.757 68 G HN 0.457 nan 8.290 nan 0.000 0.560 69 R N -1.397 118.931 120.500 -0.286 0.000 2.123 69 R HA 0.151 2.082 4.340 -4.014 0.000 0.209 69 R C 1.225 177.081 176.300 -0.740 0.000 1.078 69 R CA 0.466 56.231 56.100 -0.558 0.000 1.028 69 R CB -0.003 29.798 30.300 -0.831 0.000 0.939 69 R HN 0.470 nan 8.270 nan 0.000 0.463 70 Y N 1.221 121.471 120.300 -0.083 0.000 2.524 70 Y HA 0.195 2.334 4.550 -4.017 0.000 0.266 70 Y C 1.803 177.651 175.900 -0.087 0.000 1.180 70 Y CA -0.503 57.546 58.100 -0.085 0.000 1.244 70 Y CB -0.049 38.342 38.460 -0.116 0.000 1.125 70 Y HN 0.027 nan 8.280 nan 0.000 0.524 71 R N 0.339 120.836 120.500 -0.005 0.000 2.073 71 R HA -0.047 1.884 4.340 -4.014 0.000 0.229 71 R C 0.495 176.779 176.300 -0.026 0.000 1.120 71 R CA 0.702 56.796 56.100 -0.011 0.000 0.967 71 R CB -0.466 29.835 30.300 0.001 0.000 0.862 71 R HN 0.170 nan 8.270 nan 0.000 0.436 72 E N 2.376 122.558 120.200 -0.031 0.000 2.558 72 E HA -0.105 1.836 4.350 -4.014 0.000 0.255 72 E C -0.370 176.222 176.600 -0.013 0.000 0.968 72 E CA 0.262 56.645 56.400 -0.029 0.000 0.939 72 E CB 0.190 29.867 29.700 -0.037 0.000 0.921 72 E HN 0.338 nan 8.360 nan 0.000 0.477 73 N N 2.629 121.317 118.700 -0.019 0.000 2.701 73 N HA -0.262 2.069 4.740 -4.014 0.000 0.250 73 N C -0.460 175.045 175.510 -0.009 0.000 1.046 73 N CA 1.126 54.167 53.050 -0.014 0.000 0.733 73 N CB -0.596 37.888 38.487 -0.005 0.000 0.973 73 N HN 0.473 nan 8.380 nan 0.000 0.541 74 R N 0.272 120.758 120.500 -0.022 0.000 2.621 74 R HA 0.388 2.319 4.340 -4.014 0.000 0.284 74 R C -2.572 173.689 176.300 -0.064 0.000 0.998 74 R CA -1.345 54.739 56.100 -0.027 0.000 0.895 74 R CB 1.778 32.073 30.300 -0.008 0.000 1.195 74 R HN -0.179 nan 8.270 nan 0.000 0.450 75 P HA 0.275 nan 4.420 nan 0.000 0.274 75 P C 0.172 177.393 177.300 -0.132 0.000 1.231 75 P CA 0.311 63.353 63.100 -0.096 0.000 0.790 75 P CB 1.024 32.685 31.700 -0.064 0.000 0.951 76 G N 0.832 109.500 108.800 -0.220 0.000 2.512 76 G HA2 -0.190 1.362 3.960 -4.014 0.000 0.254 76 G HA3 -0.190 1.362 3.960 -4.014 0.000 0.254 76 G C -1.248 173.418 174.900 -0.390 0.000 1.199 76 G CA -0.403 44.540 45.100 -0.262 0.000 0.941 76 G HN 0.516 nan 8.290 nan 0.000 0.569 77 Y N 0.118 120.384 120.300 -0.057 0.000 2.524 77 Y HA 0.510 2.653 4.550 -4.012 0.000 0.347 77 Y C -1.554 174.256 175.900 -0.150 0.000 1.005 77 Y CA -1.329 56.719 58.100 -0.086 0.000 1.025 77 Y CB 2.593 41.020 38.460 -0.055 0.000 1.275 77 Y HN 0.345 nan 8.280 nan 0.000 0.460 78 P HA 0.097 nan 4.420 nan 0.000 0.220 78 P C -0.572 176.500 177.300 -0.379 0.000 1.154 78 P CA 0.683 63.526 63.100 -0.428 0.000 0.830 78 P CB 0.661 31.974 31.700 -0.646 0.000 0.803 79 A N -0.126 122.567 122.820 -0.212 0.000 2.386 79 A HA 0.736 2.647 4.320 -4.014 0.000 0.311 79 A C -0.868 176.662 177.584 -0.090 0.000 1.068 79 A CA -0.643 51.316 52.037 -0.130 0.000 0.743 79 A CB 0.961 19.833 19.000 -0.213 0.000 1.258 79 A HN -0.083 nan 8.150 nan 0.000 0.429 80 I N 1.055 121.614 120.570 -0.018 0.000 2.619 80 I HA 0.573 2.334 4.170 -4.014 0.000 0.292 80 I C 0.206 176.307 176.117 -0.026 0.000 1.100 80 I CA -0.792 60.476 61.300 -0.054 0.000 1.043 80 I CB 2.176 40.195 38.000 0.032 0.000 1.239 80 I HN 0.709 nan 8.210 nan 0.000 0.420 81 A N 7.058 129.826 122.820 -0.087 0.000 2.260 81 A HA 0.646 2.557 4.320 -4.014 0.000 0.308 81 A C 0.005 177.489 177.584 -0.166 0.000 1.254 81 A CA -0.555 51.419 52.037 -0.105 0.000 0.874 81 A CB 0.246 19.166 19.000 -0.135 0.000 1.153 81 A HN 0.654 nan 8.150 nan 0.000 0.527 82 I N 2.226 122.673 120.570 -0.205 0.000 2.710 82 I HA 0.030 1.791 4.170 -4.014 0.000 0.286 82 I C 1.200 177.276 176.117 -0.069 0.000 1.181 82 I CA -0.004 61.096 61.300 -0.332 0.000 1.430 82 I CB -0.241 37.655 38.000 -0.173 0.000 1.367 82 I HN 0.781 nan 8.210 nan 0.000 0.577 99 D N 1.410 121.773 120.400 -0.062 0.000 2.339 99 D HA 0.088 2.319 4.640 -4.014 0.000 0.217 99 D C 1.658 177.952 176.300 -0.011 0.000 1.050 99 D CA -0.103 53.888 54.000 -0.015 0.000 0.856 99 D CB -0.066 40.736 40.800 0.003 0.000 0.922 99 D HN 0.505 nan 8.370 nan 0.000 0.518 100 I N -0.294 120.215 120.570 -0.101 0.000 2.194 100 I HA -0.289 1.472 4.170 -4.014 0.000 0.246 100 I C 1.647 177.787 176.117 0.039 0.000 1.093 100 I CA 1.371 62.606 61.300 -0.108 0.000 1.355 100 I CB -0.039 37.793 38.000 -0.279 0.000 1.046 100 I HN -0.076 nan 8.210 nan 0.000 0.413 101 F N -0.186 119.793 119.950 0.049 0.000 2.335 101 F HA -0.157 1.966 4.527 -4.008 0.000 0.296 101 F C 2.833 178.703 175.800 0.116 0.000 1.091 101 F CA 0.677 58.722 58.000 0.076 0.000 1.399 101 F CB -0.263 38.768 39.000 0.052 0.000 1.067 101 F HN 0.187 nan 8.300 nan 0.000 0.520 102 S N 0.522 116.371 115.700 0.249 0.000 2.395 102 S HA -0.108 1.953 4.470 -4.014 0.000 0.225 102 S C 1.893 176.583 174.600 0.149 0.000 1.027 102 S CA 0.377 58.681 58.200 0.172 0.000 0.965 102 S CB -0.473 62.792 63.200 0.109 0.000 0.812 102 S HN 0.280 nan 8.310 nan 0.000 0.482 103 R N -0.418 120.167 120.500 0.142 0.000 2.091 103 R HA -0.064 1.867 4.340 -4.014 0.000 0.238 103 R C 2.251 178.621 176.300 0.118 0.000 1.136 103 R CA 1.714 57.879 56.100 0.108 0.000 0.959 103 R CB -0.648 29.709 30.300 0.095 0.000 0.856 103 R HN 0.520 nan 8.270 nan 0.000 0.437 104 Y N 1.111 121.459 120.300 0.080 0.000 2.053 104 Y HA -0.316 1.826 4.550 -4.013 0.000 0.277 104 Y C 2.248 178.192 175.900 0.072 0.000 1.159 104 Y CA 1.830 59.980 58.100 0.084 0.000 1.125 104 Y CB -0.402 38.129 38.460 0.118 0.000 0.969 104 Y HN -0.211 nan 8.280 nan 0.000 0.492 105 V N 0.338 120.366 119.914 0.191 0.000 2.380 105 V HA -0.339 1.373 4.120 -4.014 0.000 0.251 105 V C 2.003 178.104 176.094 0.012 0.000 1.063 105 V CA 2.366 64.721 62.300 0.093 0.000 1.055 105 V CB -0.743 31.149 31.823 0.115 0.000 0.657 105 V HN 0.445 nan 8.190 nan 0.000 0.455 106 E N 0.515 120.727 120.200 0.019 0.000 2.106 106 E HA -0.116 1.825 4.350 -4.014 0.000 0.192 106 E C 2.295 178.867 176.600 -0.047 0.000 0.984 106 E CA 1.241 57.639 56.400 -0.003 0.000 0.806 106 E CB -0.397 29.309 29.700 0.011 0.000 0.750 106 E HN 0.613 nan 8.360 nan 0.000 0.458 107 A N 0.814 123.577 122.820 -0.095 0.000 1.930 107 A HA -0.097 1.814 4.320 -4.014 0.000 0.217 107 A C 2.350 179.821 177.584 -0.188 0.000 1.175 107 A CA 1.666 53.615 52.037 -0.146 0.000 0.627 107 A CB -0.225 18.664 19.000 -0.185 0.000 0.815 107 A HN 0.261 nan 8.150 nan 0.000 0.443 108 V N -3.535 116.230 119.914 -0.248 0.000 3.539 108 V HA 0.441 2.152 4.120 -4.014 0.000 0.262 108 V C 1.147 177.194 176.094 -0.078 0.000 1.381 108 V CA 0.518 62.706 62.300 -0.185 0.000 1.060 108 V CB -0.836 30.817 31.823 -0.284 0.000 0.842 108 V HN 0.490 nan 8.190 nan 0.000 0.445 109 G N 1.795 110.565 108.800 -0.050 0.000 2.305 109 G HA2 0.401 1.953 3.960 -4.014 0.000 0.243 109 G HA3 0.401 1.953 3.960 -4.014 0.000 0.243 109 G C -0.138 174.765 174.900 0.005 0.000 1.288 109 G CA -0.102 44.999 45.100 0.002 0.000 0.901 109 G HN 0.641 nan 8.290 nan 0.000 0.516 110 R N 0.995 121.507 120.500 0.020 0.000 2.807 110 R HA 0.298 2.229 4.340 -4.014 0.000 0.276 110 R C -0.246 176.068 176.300 0.024 0.000 0.979 110 R CA -0.920 55.190 56.100 0.017 0.000 0.928 110 R CB 2.206 32.517 30.300 0.018 0.000 1.191 110 R HN 0.740 nan 8.270 nan 0.000 0.471 111 E N 0.244 120.455 120.200 0.018 0.000 2.414 111 E HA 0.117 2.058 4.350 -4.014 0.000 0.263 111 E C 0.504 177.118 176.600 0.023 0.000 1.000 111 E CA 1.136 57.547 56.400 0.019 0.000 0.914 111 E CB 0.414 30.122 29.700 0.013 0.000 0.948 111 E HN 0.756 nan 8.360 nan 0.000 0.444 112 G N 3.718 112.532 108.800 0.024 0.000 2.195 112 G HA2 -0.213 1.339 3.960 -4.014 0.000 0.246 112 G HA3 -0.213 1.339 3.960 -4.014 0.000 0.246 112 G C -0.097 174.829 174.900 0.043 0.000 0.984 112 G CA 0.197 45.313 45.100 0.027 0.000 0.633 112 G HN 0.641 nan 8.290 nan 0.000 0.525 113 D N -0.287 120.145 120.400 0.053 0.000 2.411 113 D HA 0.620 2.851 4.640 -4.014 0.000 0.251 113 D C 0.622 176.966 176.300 0.073 0.000 1.201 113 D CA -0.049 53.999 54.000 0.080 0.000 0.996 113 D CB 1.599 42.447 40.800 0.080 0.000 1.101 113 D HN 0.248 nan 8.370 nan 0.000 0.504 114 V N 0.569 120.543 119.914 0.099 0.000 2.864 114 V HA 0.456 2.167 4.120 -4.014 0.000 0.314 114 V C -0.563 175.581 176.094 0.083 0.000 1.073 114 V CA -0.958 61.388 62.300 0.076 0.000 0.956 114 V CB 2.047 33.916 31.823 0.076 0.000 1.023 114 V HN 0.321 nan 8.190 nan 0.000 0.435 115 L N 3.771 125.023 121.223 0.049 0.000 2.341 115 L HA 0.754 2.686 4.340 -4.014 0.000 0.278 115 L C -1.141 175.726 176.870 -0.005 0.000 1.005 115 L CA -0.353 54.507 54.840 0.033 0.000 0.818 115 L CB 1.550 43.625 42.059 0.027 0.000 1.259 115 L HN 0.624 nan 8.230 nan 0.000 0.418 116 L N 5.210 126.411 121.223 -0.037 0.000 2.324 116 L HA 0.797 2.728 4.340 -4.014 0.000 0.274 116 L C -0.085 176.691 176.870 -0.156 0.000 1.012 116 L CA 0.028 54.795 54.840 -0.122 0.000 0.859 116 L CB 1.058 42.991 42.059 -0.210 0.000 1.224 116 L HN 0.707 nan 8.230 nan 0.000 0.429 117 G N 5.821 114.542 108.800 -0.132 0.000 2.343 117 G HA2 0.618 2.170 3.960 -4.014 0.000 0.319 117 G HA3 0.618 2.170 3.960 -4.014 0.000 0.319 117 G C -0.792 174.029 174.900 -0.131 0.000 1.126 117 G CA -0.438 44.586 45.100 -0.127 0.000 0.889 117 G HN 0.563 nan 8.290 nan 0.000 0.457 118 I N 1.113 121.608 120.570 -0.125 0.000 2.433 118 I HA 0.527 2.289 4.170 -4.014 0.000 0.292 118 I C -0.010 176.128 176.117 0.035 0.000 1.001 118 I CA -0.633 60.614 61.300 -0.089 0.000 1.119 118 I CB 2.381 40.296 38.000 -0.142 0.000 1.289 118 I HN 0.431 nan 8.210 nan 0.000 0.438 119 S N 2.475 118.237 115.700 0.103 0.000 2.614 119 S HA 0.165 2.226 4.470 -4.014 0.000 0.259 119 S C 0.702 175.361 174.600 0.100 0.000 1.118 119 S CA -0.374 57.886 58.200 0.100 0.000 1.065 119 S CB 0.884 64.127 63.200 0.072 0.000 1.121 119 S HN 0.844 nan 8.310 nan 0.000 0.458 120 T N 1.262 115.846 114.554 0.050 0.000 2.929 120 T HA -0.100 1.842 4.350 -4.014 0.000 0.271 120 T C 1.837 176.512 174.700 -0.041 0.000 1.085 120 T CA 1.718 63.779 62.100 -0.066 0.000 1.125 120 T CB -0.372 68.431 68.868 -0.109 0.000 0.874 120 T HN 0.658 nan 8.240 nan 0.000 0.494 121 S N 0.459 116.160 115.700 0.002 0.000 2.441 121 S HA 0.470 2.531 4.470 -4.014 0.000 0.224 121 S C 2.096 176.699 174.600 0.005 0.000 1.043 121 S CA 0.636 58.837 58.200 0.002 0.000 0.948 121 S CB -0.458 62.756 63.200 0.024 0.000 0.810 121 S HN 1.222 nan 8.310 nan 0.000 0.504 122 G N 1.555 110.369 108.800 0.024 0.000 2.201 122 G HA2 -0.182 1.369 3.960 -4.014 0.000 0.212 122 G HA3 -0.182 1.369 3.960 -4.014 0.000 0.212 122 G C 0.343 175.263 174.900 0.033 0.000 0.994 122 G CA 0.142 45.258 45.100 0.027 0.000 0.644 122 G HN 0.488 nan 8.290 nan 0.000 0.508 123 N N 0.899 119.620 118.700 0.035 0.000 2.234 123 N HA 0.240 2.572 4.740 -4.014 0.000 0.227 123 N C 0.271 175.805 175.510 0.041 0.000 1.151 123 N CA 0.216 53.288 53.050 0.036 0.000 0.865 123 N CB 0.868 39.375 38.487 0.033 0.000 1.066 123 N HN 0.278 nan 8.380 nan 0.000 0.515 124 S N 0.842 116.573 115.700 0.052 0.000 2.525 124 S HA 0.194 2.256 4.470 -4.014 0.000 0.285 124 S C 1.472 176.108 174.600 0.060 0.000 1.283 124 S CA -0.270 57.967 58.200 0.062 0.000 1.072 124 S CB 1.271 64.530 63.200 0.099 0.000 0.867 124 S HN 0.419 nan 8.310 nan 0.000 0.492 125 A N 4.741 127.584 122.820 0.038 0.000 1.877 125 A HA -0.189 1.722 4.320 -4.014 0.000 0.216 125 A C 2.044 179.655 177.584 0.045 0.000 1.186 125 A CA 1.798 53.853 52.037 0.030 0.000 0.620 125 A CB -0.837 18.168 19.000 0.008 0.000 0.822 125 A HN 0.881 nan 8.150 nan 0.000 0.443 126 N N 1.008 119.727 118.700 0.031 0.000 2.036 126 N HA -0.177 2.154 4.740 -4.014 0.000 0.195 126 N C 1.346 177.017 175.510 0.268 0.000 1.037 126 N CA 2.572 55.660 53.050 0.062 0.000 0.855 126 N CB -1.484 36.871 38.487 -0.221 0.000 1.033 126 N HN 0.267 nan 8.380 nan 0.000 0.423 127 V N 0.701 120.804 119.914 0.315 0.000 2.324 127 V HA -0.214 1.497 4.120 -4.014 0.000 0.250 127 V C 2.496 178.667 176.094 0.128 0.000 1.060 127 V CA 1.597 64.028 62.300 0.219 0.000 1.042 127 V CB -0.808 31.093 31.823 0.130 0.000 0.650 127 V HN 0.237 nan 8.190 nan 0.000 0.450 128 I N -0.391 120.238 120.570 0.099 0.000 2.163 128 I HA -0.277 1.484 4.170 -4.014 0.000 0.243 128 I C 2.622 178.780 176.117 0.068 0.000 1.085 128 I CA 1.889 63.229 61.300 0.067 0.000 1.347 128 I CB -0.309 37.721 38.000 0.051 0.000 1.044 128 I HN 0.221 nan 8.210 nan 0.000 0.408 129 K N 0.234 120.680 120.400 0.077 0.000 2.057 129 K HA -0.120 1.791 4.320 -4.014 0.000 0.206 129 K C 2.231 178.886 176.600 0.091 0.000 1.050 129 K CA 1.288 57.618 56.287 0.072 0.000 0.935 129 K CB -0.307 32.230 32.500 0.061 0.000 0.715 129 K HN 0.334 nan 8.250 nan 0.000 0.439 130 A N 1.663 124.564 122.820 0.135 0.000 1.927 130 A HA -0.215 1.697 4.320 -4.014 0.000 0.220 130 A C 2.068 179.704 177.584 0.087 0.000 1.185 130 A CA 1.590 53.712 52.037 0.141 0.000 0.639 130 A CB -0.738 18.368 19.000 0.177 0.000 0.820 130 A HN 0.226 nan 8.150 nan 0.000 0.451 131 I N -0.783 119.829 120.570 0.069 0.000 2.394 131 I HA -0.206 1.555 4.170 -4.014 0.000 0.251 131 I C 2.814 178.956 176.117 0.043 0.000 1.136 131 I CA 0.965 62.293 61.300 0.047 0.000 1.425 131 I CB -0.385 37.637 38.000 0.037 0.000 1.079 131 I HN 0.381 nan 8.210 nan 0.000 0.425 132 A N 0.791 123.640 122.820 0.047 0.000 1.970 132 A HA 0.073 1.984 4.320 -4.014 0.000 0.216 132 A C 2.559 180.166 177.584 0.039 0.000 1.170 132 A CA 1.240 53.300 52.037 0.038 0.000 0.645 132 A CB -0.485 18.536 19.000 0.035 0.000 0.816 132 A HN 0.373 nan 8.150 nan 0.000 0.447 133 A N 0.265 123.115 122.820 0.050 0.000 1.902 133 A HA 0.144 2.055 4.320 -4.014 0.000 0.217 133 A C 2.491 180.101 177.584 0.042 0.000 1.181 133 A CA 2.019 54.084 52.037 0.048 0.000 0.623 133 A CB -1.066 17.972 19.000 0.063 0.000 0.818 133 A HN 1.054 nan 8.150 nan 0.000 0.443 134 A N -0.103 122.746 122.820 0.047 0.000 1.903 134 A HA -0.256 1.655 4.320 -4.014 0.000 0.219 134 A C 2.223 179.825 177.584 0.030 0.000 1.191 134 A CA 1.888 53.949 52.037 0.040 0.000 0.638 134 A CB -0.527 18.496 19.000 0.039 0.000 0.823 134 A HN 0.435 nan 8.150 nan 0.000 0.451 135 R N -0.806 119.710 120.500 0.028 0.000 2.092 135 R HA -0.086 1.845 4.340 -4.014 0.000 0.231 135 R C 1.922 178.234 176.300 0.020 0.000 1.119 135 R CA 1.513 57.626 56.100 0.022 0.000 0.970 135 R CB -0.671 29.641 30.300 0.020 0.000 0.864 135 R HN 0.606 nan 8.270 nan 0.000 0.440 136 E N 0.736 120.948 120.200 0.022 0.000 2.208 136 E HA -0.064 1.878 4.350 -4.014 0.000 0.193 136 E C 1.242 177.852 176.600 0.016 0.000 0.988 136 E CA 0.972 57.383 56.400 0.018 0.000 0.828 136 E CB 0.133 29.845 29.700 0.019 0.000 0.763 136 E HN -0.033 nan 8.360 nan 0.000 0.478 137 K N -0.901 119.510 120.400 0.019 0.000 2.444 137 K HA 0.155 2.067 4.320 -4.014 0.000 0.193 137 K C 0.637 177.247 176.600 0.017 0.000 1.024 137 K CA 0.642 56.939 56.287 0.017 0.000 1.077 137 K CB 0.565 33.077 32.500 0.019 0.000 0.833 137 K HN 0.232 nan 8.250 nan 0.000 0.517 138 G N 1.882 110.692 108.800 0.016 0.000 2.160 138 G HA2 -0.273 1.279 3.960 -4.014 0.000 0.244 138 G HA3 -0.273 1.279 3.960 -4.014 0.000 0.244 138 G C 0.018 174.929 174.900 0.017 0.000 1.022 138 G CA 0.116 45.225 45.100 0.015 0.000 0.741 138 G HN 0.225 nan 8.290 nan 0.000 0.508 139 M N 0.405 120.017 119.600 0.021 0.000 2.264 139 M HA 0.410 2.481 4.480 -4.014 0.000 0.352 139 M C 0.492 176.804 176.300 0.020 0.000 1.173 139 M CA -0.764 54.551 55.300 0.025 0.000 1.075 139 M CB 1.090 33.710 32.600 0.035 0.000 1.621 139 M HN -0.112 nan 8.290 nan 0.000 0.457 140 K N 2.035 122.445 120.400 0.017 0.000 2.258 140 K HA 0.477 2.388 4.320 -4.014 0.000 0.264 140 K C -0.860 175.745 176.600 0.009 0.000 1.007 140 K CA -0.242 56.050 56.287 0.008 0.000 0.941 140 K CB 0.791 33.290 32.500 -0.001 0.000 0.966 140 K HN 0.449 nan 8.250 nan 0.000 0.480 141 V N 3.438 123.353 119.914 0.002 0.000 2.638 141 V HA 0.493 2.204 4.120 -4.014 0.000 0.306 141 V C -0.108 175.977 176.094 -0.015 0.000 1.052 141 V CA -0.850 61.449 62.300 -0.002 0.000 0.885 141 V CB 1.720 33.544 31.823 0.002 0.000 0.999 141 V HN 0.565 nan 8.190 nan 0.000 0.424 142 I N 3.733 124.284 120.570 -0.032 0.000 2.498 142 I HA 0.647 2.408 4.170 -4.014 0.000 0.290 142 I C 0.066 176.135 176.117 -0.080 0.000 1.032 142 I CA -0.251 61.018 61.300 -0.052 0.000 1.073 142 I CB 2.622 40.582 38.000 -0.067 0.000 1.251 142 I HN 0.804 nan 8.210 nan 0.000 0.426 143 T N 4.409 118.920 114.554 -0.072 0.000 2.908 143 T HA 0.738 2.680 4.350 -4.014 0.000 0.290 143 T C -0.678 173.950 174.700 -0.120 0.000 1.034 143 T CA -0.871 61.175 62.100 -0.089 0.000 1.010 143 T CB 1.756 70.602 68.868 -0.038 0.000 1.068 143 T HN 0.340 nan 8.240 nan 0.000 0.481 144 L N 2.881 123.989 121.223 -0.192 0.000 2.388 144 L HA 0.550 2.481 4.340 -4.014 0.000 0.267 144 L C 0.423 177.294 176.870 0.002 0.000 0.995 144 L CA -0.825 53.827 54.840 -0.314 0.000 0.864 144 L CB 1.295 42.793 42.059 -0.934 0.000 1.216 144 L HN 1.067 nan 8.230 nan 0.000 0.430 145 T N -0.657 114.028 114.554 0.219 0.000 2.905 145 T HA 0.926 2.868 4.350 -4.014 0.000 0.283 145 T C 0.028 174.809 174.700 0.134 0.000 1.031 145 T CA -0.511 61.698 62.100 0.181 0.000 1.002 145 T CB 2.675 71.583 68.868 0.066 0.000 1.200 145 T HN 0.560 nan 8.240 nan 0.000 0.560 146 G N -0.915 107.865 108.800 -0.033 0.000 2.788 146 G HA2 0.646 2.198 3.960 -4.014 0.000 0.293 146 G HA3 0.646 2.198 3.960 -4.014 0.000 0.293 146 G C -1.034 173.725 174.900 -0.235 0.000 1.392 146 G CA -0.909 44.104 45.100 -0.145 0.000 0.810 146 G HN 0.961 nan 8.290 nan 0.000 0.508 147 K N -1.439 118.681 120.400 -0.467 0.000 2.009 147 K HA -0.249 1.662 4.320 -4.014 0.000 0.262 147 K C 0.885 177.034 176.600 -0.752 0.000 1.647 147 K CA 1.594 57.275 56.287 -1.009 0.000 0.655 147 K CB -0.871 31.325 32.500 -0.508 0.000 0.797 147 K HN 0.698 nan 8.250 nan 0.000 0.855 148 D N 0.617 120.807 120.400 -0.349 0.000 2.371 148 D HA 0.094 2.325 4.640 -4.014 0.000 0.221 148 D C 1.190 177.488 176.300 -0.003 0.000 0.986 148 D CA 1.153 55.165 54.000 0.020 0.000 0.899 148 D CB -0.061 40.845 40.800 0.176 0.000 0.902 148 D HN 0.930 nan 8.370 nan 0.000 0.530 149 G N -0.856 107.916 108.800 -0.047 0.000 2.176 149 G HA2 -0.068 1.483 3.960 -4.014 0.000 0.232 149 G HA3 -0.068 1.483 3.960 -4.014 0.000 0.232 149 G C 0.947 175.854 174.900 0.012 0.000 0.986 149 G CA 0.302 45.398 45.100 -0.006 0.000 0.643 149 G HN 0.988 nan 8.290 nan 0.000 0.522 150 G N 0.583 109.392 108.800 0.016 0.000 2.549 150 G HA2 -0.296 1.255 3.960 -4.014 0.000 0.338 150 G HA3 -0.296 1.255 3.960 -4.014 0.000 0.338 150 G C 0.955 175.872 174.900 0.030 0.000 1.342 150 G CA 1.113 46.229 45.100 0.027 0.000 0.935 150 G HN 1.274 nan 8.290 nan 0.000 0.534 151 K N -0.371 120.047 120.400 0.030 0.000 2.574 151 K HA 0.122 2.033 4.320 -4.014 0.000 0.193 151 K C 2.450 179.066 176.600 0.028 0.000 1.035 151 K CA 1.327 57.631 56.287 0.029 0.000 0.982 151 K CB -0.057 32.460 32.500 0.028 0.000 0.795 151 K HN 0.448 nan 8.250 nan 0.000 0.491 152 M N 0.799 120.416 119.600 0.028 0.000 2.486 152 M HA 0.082 2.154 4.480 -4.014 0.000 0.264 152 M C 0.563 176.877 176.300 0.023 0.000 1.125 152 M CA -0.071 55.245 55.300 0.026 0.000 1.144 152 M CB 0.221 32.838 32.600 0.027 0.000 1.353 152 M HN 0.049 nan 8.290 nan 0.000 0.466 153 A N 1.422 124.257 122.820 0.024 0.000 2.573 153 A HA 0.190 2.101 4.320 -4.014 0.000 0.266 153 A C 1.342 178.940 177.584 0.022 0.000 1.007 153 A CA 1.134 53.186 52.037 0.025 0.000 0.878 153 A CB -1.194 17.824 19.000 0.029 0.000 0.886 153 A HN 0.885 nan 8.150 nan 0.000 0.507 154 G N 1.616 110.428 108.800 0.019 0.000 2.232 154 G HA2 -0.261 1.290 3.960 -4.014 0.000 0.226 154 G HA3 -0.261 1.290 3.960 -4.014 0.000 0.226 154 G C 1.057 175.966 174.900 0.014 0.000 0.996 154 G CA 0.865 45.975 45.100 0.016 0.000 0.626 154 G HN 1.871 nan 8.290 nan 0.000 0.509 155 T N -0.965 113.599 114.554 0.015 0.000 3.035 155 T HA 0.611 2.552 4.350 -4.014 0.000 0.259 155 T C 1.550 176.257 174.700 0.011 0.000 1.078 155 T CA 1.555 63.664 62.100 0.014 0.000 1.132 155 T CB 0.135 69.013 68.868 0.018 0.000 0.900 155 T HN 1.644 nan 8.240 nan 0.000 0.480 156 A N 1.875 124.700 122.820 0.008 0.000 2.425 156 A HA 0.226 2.138 4.320 -4.014 0.000 0.242 156 A C 1.135 178.720 177.584 0.002 0.000 1.077 156 A CA -0.266 51.773 52.037 0.002 0.000 0.781 156 A CB 0.021 19.019 19.000 -0.003 0.000 1.020 156 A HN 0.351 nan 8.150 nan 0.000 0.494 157 D N -0.024 120.376 120.400 -0.001 0.000 2.310 157 D HA 0.025 2.257 4.640 -4.014 0.000 0.212 157 D C -0.180 176.118 176.300 -0.003 0.000 0.965 157 D CA 1.512 55.510 54.000 -0.002 0.000 0.879 157 D CB 0.075 40.872 40.800 -0.005 0.000 0.921 157 D HN 0.477 nan 8.370 nan 0.000 0.510 158 I N 0.725 121.291 120.570 -0.005 0.000 2.637 158 I HA 0.070 1.831 4.170 -4.014 0.000 0.285 158 I C -0.639 175.476 176.117 -0.003 0.000 1.222 158 I CA -0.442 60.857 61.300 -0.002 0.000 1.067 158 I CB 2.786 40.783 38.000 -0.005 0.000 1.279 158 I HN -0.265 nan 8.210 nan 0.000 0.441 159 E N 7.365 127.571 120.200 0.010 0.000 2.191 159 E HA 0.586 2.528 4.350 -4.014 0.000 0.278 159 E C -1.234 175.391 176.600 0.043 0.000 0.972 159 E CA -0.619 55.791 56.400 0.017 0.000 0.804 159 E CB 1.589 31.302 29.700 0.022 0.000 1.110 159 E HN 0.512 nan 8.360 nan 0.000 0.394 160 I N 5.146 125.748 120.570 0.053 0.000 2.405 160 I HA 0.334 2.095 4.170 -4.014 0.000 0.280 160 I C 0.098 176.315 176.117 0.166 0.000 1.027 160 I CA -0.582 60.795 61.300 0.127 0.000 1.161 160 I CB 1.181 39.241 38.000 0.101 0.000 1.300 160 I HN 0.383 nan 8.210 nan 0.000 0.463 161 R N 4.812 125.427 120.500 0.192 0.000 2.428 161 R HA 0.668 2.599 4.340 -4.014 0.000 0.294 161 R C -1.255 175.195 176.300 0.251 0.000 1.000 161 R CA -0.496 55.701 56.100 0.162 0.000 0.960 161 R CB 1.925 32.274 30.300 0.083 0.000 1.076 161 R HN 0.360 nan 8.270 nan 0.000 0.475 162 V N 6.418 126.409 119.914 0.128 0.000 2.357 162 V HA 0.311 2.023 4.120 -4.014 0.000 0.284 162 V C -2.009 174.120 176.094 0.057 0.000 1.018 162 V CA -1.744 60.639 62.300 0.139 0.000 0.841 162 V CB 1.874 33.642 31.823 -0.092 0.000 0.991 162 V HN 0.795 nan 8.190 nan 0.000 0.437 163 P HA 0.154 nan 4.420 nan 0.000 0.237 163 P C -0.513 176.861 177.300 0.123 0.000 1.788 163 P CA 0.333 63.484 63.100 0.084 0.000 1.061 163 P CB -0.170 31.638 31.700 0.180 0.000 1.967 164 H N 1.275 120.243 119.070 -0.171 0.000 2.821 164 H HA 0.349 2.497 4.556 -4.014 0.000 0.373 164 H C -0.951 174.223 175.328 -0.256 0.000 1.165 164 H CA -0.640 55.373 56.048 -0.058 0.000 1.154 164 H CB 1.551 31.276 29.762 -0.060 0.000 1.765 164 H HN 0.020 nan 8.280 nan 0.000 0.549 165 F N 1.084 120.677 119.950 -0.595 0.000 2.856 165 F HA 0.255 2.388 4.527 -3.989 0.000 0.338 165 F C 1.252 176.882 175.800 -0.284 0.000 1.100 165 F CA 0.210 58.036 58.000 -0.290 0.000 1.150 165 F CB 1.258 40.125 39.000 -0.222 0.000 1.101 165 F HN 0.570 nan 8.300 nan 0.000 0.548 166 G N -0.766 107.842 108.800 -0.320 0.000 3.022 166 G HA2 0.201 1.752 3.960 -4.014 0.000 0.157 166 G HA3 0.201 1.752 3.960 -4.014 0.000 0.157 166 G C -0.805 174.190 174.900 0.159 0.000 1.468 166 G CA -0.396 44.646 45.100 -0.097 0.000 1.058 166 G HN 0.091 nan 8.290 nan 0.000 0.581 167 Y N 0.948 121.380 120.300 0.221 0.000 2.377 167 Y HA 0.319 2.456 4.550 -4.021 0.000 0.330 167 Y C 1.872 177.790 175.900 0.030 0.000 1.108 167 Y CA -0.472 57.681 58.100 0.088 0.000 1.308 167 Y CB 1.498 39.989 38.460 0.051 0.000 1.216 167 Y HN 0.503 nan 8.280 nan 0.000 0.518 168 A N 2.603 125.521 122.820 0.163 0.000 1.969 168 A HA -0.376 1.536 4.320 -4.014 0.000 0.223 168 A C 1.801 179.340 177.584 -0.075 0.000 1.218 168 A CA 2.454 54.494 52.037 0.005 0.000 0.667 168 A CB -0.639 18.353 19.000 -0.013 0.000 0.826 168 A HN 0.958 nan 8.150 nan 0.000 0.472 169 D N -0.500 119.881 120.400 -0.031 0.000 2.472 169 D HA -0.252 1.980 4.640 -4.014 0.000 0.194 169 D C 1.892 178.089 176.300 -0.171 0.000 1.023 169 D CA 1.924 55.879 54.000 -0.075 0.000 0.869 169 D CB -0.475 40.307 40.800 -0.030 0.000 0.997 169 D HN 0.446 nan 8.370 nan 0.000 0.463 170 R N 0.050 120.378 120.500 -0.287 0.000 2.200 170 R HA -0.052 1.879 4.340 -4.014 0.000 0.234 170 R C 2.475 178.563 176.300 -0.353 0.000 1.127 170 R CA 0.481 56.349 56.100 -0.387 0.000 0.989 170 R CB -0.511 29.345 30.300 -0.739 0.000 0.869 170 R HN 0.434 nan 8.270 nan 0.000 0.459 171 I N 0.236 120.594 120.570 -0.352 0.000 2.703 171 I HA -0.139 1.622 4.170 -4.014 0.000 0.259 171 I C 2.761 178.598 176.117 -0.468 0.000 1.151 171 I CA 0.527 61.575 61.300 -0.419 0.000 1.470 171 I CB -0.286 37.452 38.000 -0.437 0.000 1.112 171 I HN 0.054 nan 8.210 nan 0.000 0.437 172 Q N 1.817 121.432 119.800 -0.309 0.000 2.079 172 Q HA -0.221 1.710 4.340 -4.014 0.000 0.200 172 Q C 1.831 177.754 176.000 -0.128 0.000 0.974 172 Q CA 1.706 57.396 55.803 -0.187 0.000 0.840 172 Q CB -0.007 28.671 28.738 -0.101 0.000 0.898 172 Q HN 0.532 nan 8.270 nan 0.000 0.430 173 E N 0.158 120.268 120.200 -0.149 0.000 2.171 173 E HA -0.191 1.750 4.350 -4.014 0.000 0.197 173 E C 1.972 178.483 176.600 -0.148 0.000 0.997 173 E CA 1.227 57.550 56.400 -0.128 0.000 0.810 173 E CB -0.007 29.619 29.700 -0.123 0.000 0.738 173 E HN 0.380 nan 8.360 nan 0.000 0.467 174 I N 0.032 120.480 120.570 -0.204 0.000 2.480 174 I HA -0.159 1.602 4.170 -4.014 0.000 0.251 174 I C 2.157 178.147 176.117 -0.212 0.000 1.124 174 I CA 1.343 62.483 61.300 -0.266 0.000 1.444 174 I CB -1.296 36.428 38.000 -0.461 0.000 1.098 174 I HN 0.228 nan 8.210 nan 0.000 0.428 175 H N 0.112 119.006 119.070 -0.293 0.000 2.321 175 H HA -0.179 4.261 4.556 -0.193 0.000 0.300 175 H C 2.255 177.437 175.328 -0.243 0.000 1.087 175 H CA 1.212 57.104 56.048 -0.260 0.000 1.319 175 H CB 0.328 29.970 29.762 -0.200 0.000 1.379 175 H HN 0.095 nan 8.280 nan 0.000 0.501 176 I N 1.742 122.237 120.570 -0.125 0.000 2.208 176 I HA -0.249 1.513 4.170 -4.014 0.000 0.245 176 I C 1.957 177.807 176.117 -0.444 0.000 1.097 176 I CA 1.471 62.598 61.300 -0.289 0.000 1.363 176 I CB -0.358 37.481 38.000 -0.269 0.000 1.051 176 I HN 0.094 nan 8.210 nan 0.000 0.413 177 K N -0.443 119.815 120.400 -0.237 0.000 2.059 177 K HA -0.198 1.714 4.320 -4.014 0.000 0.212 177 K C 1.973 178.540 176.600 -0.056 0.000 1.050 177 K CA 2.045 58.278 56.287 -0.090 0.000 0.927 177 K CB -0.555 31.923 32.500 -0.036 0.000 0.714 177 K HN 0.260 nan 8.250 nan 0.000 0.447 178 V N 1.416 121.268 119.914 -0.104 0.000 2.469 178 V HA -0.242 1.470 4.120 -4.014 0.000 0.251 178 V C 2.130 178.212 176.094 -0.021 0.000 1.064 178 V CA 1.630 63.900 62.300 -0.050 0.000 1.066 178 V CB -0.459 31.298 31.823 -0.111 0.000 0.667 178 V HN 0.276 nan 8.190 nan 0.000 0.461 179 I N -0.774 119.746 120.570 -0.083 0.000 2.233 179 I HA -0.189 1.572 4.170 -4.014 0.000 0.243 179 I C 2.436 178.669 176.117 0.194 0.000 1.093 179 I CA 1.443 62.758 61.300 0.024 0.000 1.380 179 I CB -0.498 37.505 38.000 0.005 0.000 1.067 179 I HN 0.359 nan 8.210 nan 0.000 0.413 180 H N 0.598 119.757 119.070 0.149 0.000 2.292 180 H HA -0.240 1.926 4.556 -3.984 0.000 0.292 180 H C 2.335 177.731 175.328 0.114 0.000 1.100 180 H CA 1.846 57.978 56.048 0.141 0.000 1.238 180 H CB -0.174 29.645 29.762 0.095 0.000 1.355 180 H HN 0.292 nan 8.280 nan 0.000 0.484 181 I N 0.501 121.204 120.570 0.221 0.000 2.252 181 I HA -0.252 1.509 4.170 -4.014 0.000 0.245 181 I C 2.288 178.488 176.117 0.137 0.000 1.102 181 I CA 0.871 62.261 61.300 0.149 0.000 1.385 181 I CB -0.217 37.854 38.000 0.118 0.000 1.064 181 I HN 0.231 nan 8.210 nan 0.000 0.414 182 L N 0.332 121.645 121.223 0.149 0.000 2.083 182 L HA -0.232 1.699 4.340 -4.014 0.000 0.209 182 L C 2.569 179.550 176.870 0.185 0.000 1.083 182 L CA 1.527 56.462 54.840 0.160 0.000 0.752 182 L CB -0.364 41.807 42.059 0.186 0.000 0.899 182 L HN 0.221 nan 8.230 nan 0.000 0.433 183 I N -0.722 119.977 120.570 0.215 0.000 2.179 183 I HA -0.310 1.451 4.170 -4.014 0.000 0.242 183 I C 2.744 178.947 176.117 0.144 0.000 1.088 183 I CA 1.199 62.606 61.300 0.179 0.000 1.357 183 I CB -0.245 37.851 38.000 0.160 0.000 1.051 183 I HN 0.317 nan 8.210 nan 0.000 0.409 184 Q N 0.281 120.156 119.800 0.125 0.000 2.061 184 Q HA -0.189 1.743 4.340 -4.014 0.000 0.204 184 Q C 2.390 178.441 176.000 0.086 0.000 0.984 184 Q CA 1.589 57.448 55.803 0.094 0.000 0.846 184 Q CB -0.518 28.268 28.738 0.079 0.000 0.902 184 Q HN 0.542 nan 8.270 nan 0.000 0.421 185 L N 0.176 121.448 121.223 0.083 0.000 2.005 185 L HA -0.158 1.774 4.340 -4.014 0.000 0.207 185 L C 2.596 179.499 176.870 0.056 0.000 1.072 185 L CA 0.966 55.842 54.840 0.060 0.000 0.744 185 L CB -0.789 41.299 42.059 0.048 0.000 0.895 185 L HN 0.146 nan 8.230 nan 0.000 0.433 186 I N 0.435 121.044 120.570 0.065 0.000 2.143 186 I HA -0.381 1.380 4.170 -4.014 0.000 0.245 186 I C 2.668 178.838 176.117 0.088 0.000 1.068 186 I CA 1.835 63.161 61.300 0.044 0.000 1.326 186 I CB -0.319 37.728 38.000 0.080 0.000 1.028 186 I HN 0.389 nan 8.210 nan 0.000 0.412 187 E N 1.768 122.061 120.200 0.154 0.000 2.021 187 E HA -0.270 1.672 4.350 -4.014 0.000 0.200 187 E C 2.092 178.764 176.600 0.120 0.000 1.015 187 E CA 1.848 58.358 56.400 0.184 0.000 0.824 187 E CB -0.123 29.655 29.700 0.129 0.000 0.762 187 E HN 0.262 nan 8.360 nan 0.000 0.454 188 K N -0.160 120.287 120.400 0.079 0.000 2.281 188 K HA -0.137 1.774 4.320 -4.014 0.000 0.203 188 K C 1.936 178.562 176.600 0.043 0.000 1.046 188 K CA 1.104 57.424 56.287 0.054 0.000 0.938 188 K CB 0.022 32.546 32.500 0.041 0.000 0.737 188 K HN 0.271 nan 8.250 nan 0.000 0.458 189 E N -0.263 119.958 120.200 0.036 0.000 2.276 189 E HA 0.029 1.970 4.350 -4.014 0.000 0.193 189 E C 1.857 178.461 176.600 0.006 0.000 0.983 189 E CA 0.360 56.764 56.400 0.007 0.000 0.861 189 E CB 0.246 29.935 29.700 -0.018 0.000 0.817 189 E HN 0.167 nan 8.360 nan 0.000 0.485 190 M N 0.457 120.074 119.600 0.028 0.000 2.156 190 M HA -0.059 2.013 4.480 -4.014 0.000 0.264 190 M C 1.803 178.143 176.300 0.067 0.000 1.067 190 M CA 0.857 56.179 55.300 0.037 0.000 1.131 190 M CB -0.614 32.033 32.600 0.079 0.000 1.368 190 M HN -0.081 nan 8.290 nan 0.000 0.416 191 V N -0.431 119.532 119.914 0.080 0.000 2.838 191 V HA 0.347 2.058 4.120 -4.014 0.000 0.356 191 V C 0.007 176.126 176.094 0.042 0.000 1.302 191 V CA -0.435 61.905 62.300 0.067 0.000 1.495 191 V CB -1.173 30.695 31.823 0.074 0.000 1.505 191 V HN 0.364 nan 8.190 nan 0.000 0.574 192 K N 0.000 120.419 120.400 0.032 0.000 2.780 192 K HA 0.000 1.911 4.320 -4.014 0.000 0.191 192 K CA 0.000 56.300 56.287 0.022 0.000 0.838 192 K CB 0.000 32.510 32.500 0.017 0.000 1.064 192 K HN 0.000 nan 8.250 nan 0.000 0.543