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 3qkc_1_A DATA FIRST_RESID 3 DATA SEQUENCE LTRTQTYRAT IESDIESYLK KAIPIRAPES VFEPMHHLTF AAPRTSASAL DATA SEQUENCE CVAACELVGG DRSDAMAAAA AVHLMHVAAY THENLPLTDG PMSKSEIQHK DATA SEQUENCE FDPNIELLTG DGIIPFGLEL MARSMDPTRN NPDRILRAII ELTRVMGSEG DATA SEQUENCE IVEGQYHELG LNQLNDLELI EYVCKKKEGT LHACGAACGA ILGGCDEDKI DATA SEQUENCE EKLRRFGLYV GTVQGLLGKN RSGFEGRIKE LKELAVKELE SFGGEKIELI DATA SEQUENCE RGVFEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.875 176.870 0.008 0.000 1.165 3 L CA 0.000 54.843 54.840 0.005 0.000 0.813 3 L CB 0.000 42.062 42.059 0.004 0.000 0.961 4 T N -1.697 112.863 114.554 0.009 0.000 2.754 4 T HA 0.357 4.707 4.350 -0.000 0.000 0.286 4 T C 1.167 175.879 174.700 0.019 0.000 0.997 4 T CA 0.262 62.368 62.100 0.010 0.000 0.982 4 T CB 0.893 69.766 68.868 0.008 0.000 1.027 4 T HN 0.720 nan 8.240 nan 0.000 0.529 5 R N 0.028 120.538 120.500 0.016 0.000 2.073 5 R HA -0.093 4.247 4.340 -0.000 0.000 0.234 5 R C 2.402 178.734 176.300 0.053 0.000 1.134 5 R CA 2.162 58.277 56.100 0.025 0.000 0.952 5 R CB -1.230 29.069 30.300 -0.001 0.000 0.850 5 R HN 0.823 nan 8.270 nan 0.000 0.433 6 T N 0.912 115.486 114.554 0.033 0.000 2.635 6 T HA -0.220 4.130 4.350 -0.000 0.000 0.267 6 T C 1.772 176.521 174.700 0.083 0.000 1.040 6 T CA 1.893 64.026 62.100 0.055 0.000 1.156 6 T CB -0.235 68.644 68.868 0.018 0.000 0.863 6 T HN 0.443 nan 8.240 nan 0.000 0.430 7 Q N 0.185 120.009 119.800 0.039 0.000 2.020 7 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 7 Q C 2.743 178.758 176.000 0.024 0.000 0.982 7 Q CA 1.635 57.449 55.803 0.018 0.000 0.838 7 Q CB -0.533 28.207 28.738 0.004 0.000 0.899 7 Q HN 0.415 nan 8.270 nan 0.000 0.423 8 T N 0.487 115.064 114.554 0.038 0.000 2.665 8 T HA -0.246 4.104 4.350 -0.000 0.000 0.268 8 T C 1.505 176.238 174.700 0.054 0.000 1.035 8 T CA 1.687 63.809 62.100 0.037 0.000 1.151 8 T CB -0.537 68.357 68.868 0.044 0.000 0.862 8 T HN 0.366 nan 8.240 nan 0.000 0.438 9 Y N 1.918 122.202 120.300 -0.028 0.000 2.165 9 Y HA -0.160 4.390 4.550 -0.000 0.000 0.286 9 Y C 2.678 178.554 175.900 -0.039 0.000 1.155 9 Y CA 1.723 59.805 58.100 -0.030 0.000 1.164 9 Y CB -0.243 38.200 38.460 -0.028 0.000 0.978 9 Y HN -0.002 nan 8.280 nan 0.000 0.513 10 R N 0.085 120.554 120.500 -0.053 0.000 2.075 10 R HA -0.128 4.212 4.340 -0.000 0.000 0.232 10 R C 2.366 178.573 176.300 -0.155 0.000 1.126 10 R CA 1.260 57.269 56.100 -0.151 0.000 0.963 10 R CB -0.565 29.686 30.300 -0.081 0.000 0.858 10 R HN 0.433 nan 8.270 nan 0.000 0.435 11 A N 0.100 122.863 122.820 -0.095 0.000 1.902 11 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 11 A C 2.163 179.691 177.584 -0.092 0.000 1.181 11 A CA 1.988 53.978 52.037 -0.078 0.000 0.623 11 A CB -0.897 18.076 19.000 -0.045 0.000 0.818 11 A HN 0.449 nan 8.150 nan 0.000 0.443 12 T N 0.503 114.994 114.554 -0.105 0.000 2.684 12 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 12 T C 1.794 176.408 174.700 -0.143 0.000 1.036 12 T CA 1.668 63.703 62.100 -0.107 0.000 1.148 12 T CB -0.474 68.336 68.868 -0.097 0.000 0.863 12 T HN 0.431 nan 8.240 nan 0.000 0.436 13 I N 0.917 121.348 120.570 -0.232 0.000 2.118 13 I HA -0.218 3.952 4.170 -0.000 0.000 0.241 13 I C 2.674 178.703 176.117 -0.147 0.000 1.070 13 I CA 1.589 62.753 61.300 -0.227 0.000 1.327 13 I CB -0.407 37.396 38.000 -0.328 0.000 1.034 13 I HN 0.339 nan 8.210 nan 0.000 0.405 14 E N -0.027 120.093 120.200 -0.134 0.000 2.153 14 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 14 E C 2.257 178.810 176.600 -0.077 0.000 0.988 14 E CA 1.531 57.868 56.400 -0.105 0.000 0.811 14 E CB -0.126 29.517 29.700 -0.096 0.000 0.746 14 E HN 0.408 nan 8.360 nan 0.000 0.466 15 S N 0.811 116.471 115.700 -0.066 0.000 2.387 15 S HA -0.150 4.320 4.470 -0.000 0.000 0.226 15 S C 1.515 176.101 174.600 -0.023 0.000 1.026 15 S CA 1.214 59.389 58.200 -0.041 0.000 0.972 15 S CB -0.063 63.113 63.200 -0.040 0.000 0.814 15 S HN 0.113 nan 8.310 nan 0.000 0.477 16 D N 1.239 121.617 120.400 -0.036 0.000 2.144 16 D HA 0.017 4.657 4.640 -0.000 0.000 0.200 16 D C 1.842 178.158 176.300 0.027 0.000 0.978 16 D CA 0.956 54.950 54.000 -0.010 0.000 0.833 16 D CB -0.297 40.479 40.800 -0.041 0.000 0.961 16 D HN 0.476 nan 8.370 nan 0.000 0.470 17 I N 0.767 121.331 120.570 -0.011 0.000 2.202 17 I HA -0.196 3.974 4.170 -0.000 0.000 0.242 17 I C 2.452 178.613 176.117 0.074 0.000 1.091 17 I CA 0.913 62.220 61.300 0.011 0.000 1.368 17 I CB -0.114 37.843 38.000 -0.071 0.000 1.058 17 I HN -0.041 nan 8.210 nan 0.000 0.410 18 E N 0.568 120.787 120.200 0.033 0.000 2.058 18 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 18 E C 2.281 178.973 176.600 0.154 0.000 0.997 18 E CA 1.726 58.198 56.400 0.120 0.000 0.801 18 E CB 0.075 29.817 29.700 0.069 0.000 0.746 18 E HN 0.311 nan 8.360 nan 0.000 0.450 19 S N -0.689 115.063 115.700 0.087 0.000 2.383 19 S HA -0.146 4.324 4.470 -0.000 0.000 0.227 19 S C 1.532 176.194 174.600 0.104 0.000 1.026 19 S CA 0.880 59.117 58.200 0.063 0.000 0.981 19 S CB -0.350 62.872 63.200 0.037 0.000 0.818 19 S HN 0.429 nan 8.310 nan 0.000 0.472 20 Y N 1.921 122.245 120.300 0.039 0.000 2.181 20 Y HA -0.075 4.474 4.550 -0.001 0.000 0.288 20 Y C 1.830 177.791 175.900 0.102 0.000 1.146 20 Y CA 1.382 59.513 58.100 0.052 0.000 1.164 20 Y CB -0.235 38.243 38.460 0.031 0.000 0.982 20 Y HN 0.153 nan 8.280 nan 0.000 0.515 21 L N -0.019 121.333 121.223 0.215 0.000 2.156 21 L HA -0.186 4.153 4.340 -0.000 0.000 0.208 21 L C 2.399 179.440 176.870 0.284 0.000 1.095 21 L CA 1.282 56.259 54.840 0.230 0.000 0.770 21 L CB -0.386 41.825 42.059 0.255 0.000 0.914 21 L HN 0.129 nan 8.230 nan 0.000 0.439 22 K N 0.117 120.658 120.400 0.235 0.000 2.148 22 K HA -0.156 4.164 4.320 -0.000 0.000 0.204 22 K C 1.975 178.614 176.600 0.065 0.000 1.050 22 K CA 1.027 57.388 56.287 0.123 0.000 0.942 22 K CB 0.054 32.507 32.500 -0.079 0.000 0.724 22 K HN 0.287 nan 8.250 nan 0.000 0.446 23 K N -0.120 120.273 120.400 -0.013 0.000 2.280 23 K HA -0.089 4.231 4.320 -0.000 0.000 0.202 23 K C 1.788 178.359 176.600 -0.048 0.000 1.047 23 K CA 1.142 57.388 56.287 -0.068 0.000 0.942 23 K CB 0.095 32.501 32.500 -0.157 0.000 0.739 23 K HN 0.095 nan 8.250 nan 0.000 0.457 24 A N 0.635 123.463 122.820 0.013 0.000 2.140 24 A HA 0.199 4.519 4.320 -0.000 0.000 0.209 24 A C 0.766 178.509 177.584 0.264 0.000 1.181 24 A CA 0.038 52.154 52.037 0.131 0.000 0.824 24 A CB 0.364 19.471 19.000 0.178 0.000 0.879 24 A HN 0.107 nan 8.150 nan 0.000 0.480 25 I N 1.961 122.664 120.570 0.222 0.000 2.466 25 I HA 0.289 4.459 4.170 -0.000 0.000 0.279 25 I C -2.707 173.558 176.117 0.246 0.000 1.033 25 I CA -2.207 59.233 61.300 0.232 0.000 1.123 25 I CB 2.125 40.282 38.000 0.263 0.000 1.237 25 I HN -0.005 nan 8.210 nan 0.000 0.460 26 P HA 0.250 nan 4.420 nan 0.000 0.275 26 P C 0.990 178.178 177.300 -0.186 0.000 1.228 26 P CA -0.174 62.828 63.100 -0.163 0.000 0.786 26 P CB 1.407 32.925 31.700 -0.304 0.000 0.927 27 I N 1.221 121.502 120.570 -0.481 0.000 2.423 27 I HA -0.232 3.938 4.170 -0.000 0.000 0.254 27 I C 2.088 178.129 176.117 -0.126 0.000 1.151 27 I CA 0.899 61.898 61.300 -0.501 0.000 1.421 27 I CB -0.720 36.999 38.000 -0.468 0.000 1.079 27 I HN 0.544 nan 8.210 nan 0.000 0.431 28 R N 1.033 121.466 120.500 -0.112 0.000 3.962 28 R HA -0.326 4.014 4.340 -0.000 0.000 0.309 28 R C 0.652 176.953 176.300 0.002 0.000 1.272 28 R CA 0.557 56.632 56.100 -0.041 0.000 0.967 28 R CB -1.185 29.116 30.300 0.002 0.000 1.330 28 R HN 0.550 nan 8.270 nan 0.000 0.563 29 A N -2.146 120.672 122.820 -0.004 0.000 6.319 29 A HA -0.271 4.049 4.320 -0.000 0.000 0.281 29 A C -0.809 176.813 177.584 0.064 0.000 2.002 29 A CA 0.534 52.587 52.037 0.027 0.000 0.752 29 A CB -1.828 17.180 19.000 0.013 0.000 1.139 29 A HN 0.300 nan 8.150 nan 0.000 0.391 30 P HA -0.124 nan 4.420 nan 0.000 0.226 30 P C 0.891 178.235 177.300 0.073 0.000 1.154 30 P CA 2.809 65.959 63.100 0.083 0.000 0.901 30 P CB -0.798 30.940 31.700 0.062 0.000 0.788 31 E N 0.735 120.974 120.200 0.065 0.000 2.868 31 E HA 0.175 4.524 4.350 -0.000 0.000 0.246 31 E C 0.616 177.278 176.600 0.104 0.000 0.962 31 E CA 0.847 57.291 56.400 0.073 0.000 0.955 31 E CB -1.290 28.450 29.700 0.066 0.000 0.903 31 E HN 0.239 nan 8.360 nan 0.000 0.524 32 S N -0.268 115.474 115.700 0.070 0.000 3.654 32 S HA -0.212 4.258 4.470 -0.000 0.000 0.640 32 S C 1.554 176.137 174.600 -0.029 0.000 2.223 32 S CA 0.897 59.120 58.200 0.039 0.000 2.391 32 S CB -1.221 62.040 63.200 0.102 0.000 0.328 32 S HN 2.086 nan 8.310 nan 0.000 1.790 33 V N -0.872 118.955 119.914 -0.145 0.000 2.982 33 V HA -0.071 4.049 4.120 -0.000 0.000 0.265 33 V C 1.569 177.510 176.094 -0.254 0.000 1.122 33 V CA 2.390 64.546 62.300 -0.240 0.000 1.143 33 V CB -1.270 30.373 31.823 -0.300 0.000 0.726 33 V HN 0.680 nan 8.190 nan 0.000 0.507 34 F N 1.148 121.062 119.950 -0.059 0.000 2.171 34 F HA -0.089 4.438 4.527 -0.000 0.000 0.300 34 F C 2.635 178.436 175.800 0.001 0.000 1.090 34 F CA 2.105 60.082 58.000 -0.038 0.000 1.293 34 F CB -0.125 38.869 39.000 -0.009 0.000 1.013 34 F HN 0.229 nan 8.300 nan 0.000 0.486 35 E N 1.175 121.471 120.200 0.160 0.000 2.012 35 E HA -0.216 4.134 4.350 -0.000 0.000 0.197 35 E C -0.629 176.017 176.600 0.076 0.000 1.007 35 E CA 1.602 58.087 56.400 0.141 0.000 0.816 35 E CB -1.180 28.598 29.700 0.129 0.000 0.762 35 E HN 0.135 nan 8.360 nan 0.000 0.451 36 P HA -0.177 nan 4.420 nan 0.000 0.218 36 P C 1.803 179.034 177.300 -0.115 0.000 1.149 36 P CA 1.315 64.089 63.100 -0.543 0.000 0.817 36 P CB -0.265 30.811 31.700 -1.039 0.000 0.785 37 M N -1.070 118.471 119.600 -0.097 0.000 2.086 37 M HA -0.225 4.255 4.480 -0.000 0.000 0.261 37 M C 2.415 178.724 176.300 0.014 0.000 1.067 37 M CA 1.973 57.213 55.300 -0.099 0.000 1.116 37 M CB -0.621 31.856 32.600 -0.205 0.000 1.348 37 M HN -0.042 nan 8.290 nan 0.000 0.407 38 H N -1.015 118.118 119.070 0.106 0.000 2.299 38 H HA -0.220 4.336 4.556 -0.001 0.000 0.302 38 H C 2.219 177.752 175.328 0.341 0.000 1.078 38 H CA 2.486 58.696 56.048 0.271 0.000 1.323 38 H CB -0.332 29.609 29.762 0.299 0.000 1.381 38 H HN 0.476 nan 8.280 nan 0.000 0.498 39 H N 0.520 119.819 119.070 0.380 0.000 2.265 39 H HA -0.151 4.405 4.556 -0.000 0.000 0.295 39 H C 2.247 177.697 175.328 0.202 0.000 1.084 39 H CA 2.157 58.416 56.048 0.351 0.000 1.261 39 H CB -0.266 29.785 29.762 0.482 0.000 1.360 39 H HN 0.394 nan 8.280 nan 0.000 0.487 40 L N 0.158 121.429 121.223 0.080 0.000 2.131 40 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 40 L C 2.778 179.544 176.870 -0.173 0.000 1.092 40 L CA 1.477 56.291 54.840 -0.044 0.000 0.759 40 L CB -0.577 41.498 42.059 0.026 0.000 0.903 40 L HN 0.303 nan 8.230 nan 0.000 0.435 41 T N -0.286 114.109 114.554 -0.265 0.000 2.746 41 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 41 T C 1.395 175.810 174.700 -0.474 0.000 1.039 41 T CA 1.550 63.374 62.100 -0.460 0.000 1.142 41 T CB -0.247 68.167 68.868 -0.757 0.000 0.866 41 T HN 0.206 nan 8.240 nan 0.000 0.444 42 F N 0.402 120.282 119.950 -0.117 0.000 2.749 42 F HA 0.467 4.994 4.527 0.000 0.000 0.300 42 F C 2.263 177.990 175.800 -0.122 0.000 1.103 42 F CA -0.133 57.796 58.000 -0.118 0.000 1.342 42 F CB -0.109 38.778 39.000 -0.189 0.000 1.098 42 F HN 0.093 nan 8.300 nan 0.000 0.586 43 A N 0.530 123.301 122.820 -0.081 0.000 2.021 43 A HA 0.438 4.758 4.320 -0.000 0.000 0.216 43 A C 1.546 179.059 177.584 -0.119 0.000 1.163 43 A CA 0.497 52.455 52.037 -0.132 0.000 0.676 43 A CB -0.757 18.055 19.000 -0.314 0.000 0.818 43 A HN 0.131 nan 8.150 nan 0.000 0.453 44 A N 0.976 123.694 122.820 -0.170 0.000 2.462 44 A HA 0.493 4.813 4.320 -0.000 0.000 0.243 44 A C -2.251 175.192 177.584 -0.236 0.000 1.076 44 A CA -0.997 50.834 52.037 -0.344 0.000 0.773 44 A CB -0.595 18.131 19.000 -0.456 0.000 1.010 44 A HN 0.257 nan 8.150 nan 0.000 0.493 45 P HA 0.054 nan 4.420 nan 0.000 0.265 45 P C -0.186 177.134 177.300 0.034 0.000 1.187 45 P CA 0.256 63.280 63.100 -0.126 0.000 0.766 45 P CB 0.379 31.990 31.700 -0.148 0.000 0.820 46 R N 0.956 121.470 120.500 0.023 0.000 2.637 46 R HA 0.434 4.774 4.340 -0.000 0.000 0.269 46 R C 0.419 176.614 176.300 -0.176 0.000 1.089 46 R CA -0.156 55.959 56.100 0.025 0.000 1.177 46 R CB -0.073 30.227 30.300 -0.000 0.000 1.091 46 R HN 0.368 nan 8.270 nan 0.000 0.540 47 T N -1.103 113.268 114.554 -0.305 0.000 2.841 47 T HA 0.127 4.477 4.350 -0.000 0.000 0.283 47 T C 1.121 175.718 174.700 -0.171 0.000 1.000 47 T CA -0.621 61.273 62.100 -0.344 0.000 0.977 47 T CB 1.099 69.596 68.868 -0.619 0.000 0.979 47 T HN 0.582 nan 8.240 nan 0.000 0.446 48 S N 3.310 118.983 115.700 -0.046 0.000 2.500 48 S HA -0.031 4.439 4.470 -0.000 0.000 0.239 48 S C 2.327 176.912 174.600 -0.025 0.000 0.989 48 S CA 0.714 58.941 58.200 0.045 0.000 0.951 48 S CB -0.601 62.750 63.200 0.251 0.000 0.759 48 S HN 0.889 nan 8.310 nan 0.000 0.523 49 A N 1.910 124.424 122.820 -0.510 0.000 1.978 49 A HA -0.045 4.275 4.320 -0.000 0.000 0.220 49 A C 2.436 179.899 177.584 -0.201 0.000 1.170 49 A CA 1.797 53.453 52.037 -0.636 0.000 0.636 49 A CB -1.119 17.425 19.000 -0.761 0.000 0.810 49 A HN 0.527 nan 8.150 nan 0.000 0.448 50 S N -0.369 115.246 115.700 -0.141 0.000 2.356 50 S HA -0.031 4.439 4.470 -0.000 0.000 0.223 50 S C 2.332 176.901 174.600 -0.051 0.000 1.032 50 S CA 1.212 59.373 58.200 -0.066 0.000 1.005 50 S CB -0.435 62.746 63.200 -0.031 0.000 0.867 50 S HN 0.806 nan 8.310 nan 0.000 0.449 51 A N 1.236 124.029 122.820 -0.045 0.000 1.930 51 A HA -0.015 4.305 4.320 -0.000 0.000 0.217 51 A C 2.077 179.683 177.584 0.037 0.000 1.175 51 A CA 1.208 53.219 52.037 -0.044 0.000 0.627 51 A CB -0.702 18.252 19.000 -0.077 0.000 0.815 51 A HN 0.417 nan 8.150 nan 0.000 0.443 52 L N -0.188 121.124 121.223 0.148 0.000 2.079 52 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 52 L C 2.512 179.443 176.870 0.101 0.000 1.081 52 L CA 2.099 57.088 54.840 0.249 0.000 0.752 52 L CB -1.083 41.204 42.059 0.380 0.000 0.896 52 L HN 0.524 nan 8.230 nan 0.000 0.433 53 C N -1.595 117.724 119.300 0.032 0.000 2.413 53 C HA -0.182 4.278 4.460 -0.000 0.000 0.277 53 C C 2.703 177.683 174.990 -0.016 0.000 1.228 53 C CA 1.338 60.353 59.018 -0.005 0.000 1.731 53 C CB -0.900 26.822 27.740 -0.030 0.000 2.042 53 C HN 0.491 nan 8.230 nan 0.000 0.468 54 V N 1.448 121.344 119.914 -0.029 0.000 2.307 54 V HA -0.125 3.995 4.120 -0.000 0.000 0.245 54 V C 2.855 178.951 176.094 0.003 0.000 1.045 54 V CA 2.200 64.475 62.300 -0.042 0.000 1.024 54 V CB -1.391 30.379 31.823 -0.090 0.000 0.651 54 V HN 0.683 nan 8.190 nan 0.000 0.449 55 A N 0.067 122.914 122.820 0.044 0.000 1.902 55 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 55 A C 2.413 180.024 177.584 0.046 0.000 1.181 55 A CA 2.079 54.196 52.037 0.133 0.000 0.623 55 A CB -0.748 18.383 19.000 0.219 0.000 0.818 55 A HN 0.568 nan 8.150 nan 0.000 0.443 56 A N -1.233 121.587 122.820 -0.000 0.000 1.930 56 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 56 A C 2.379 179.918 177.584 -0.074 0.000 1.175 56 A CA 1.594 53.580 52.037 -0.085 0.000 0.627 56 A CB -1.365 17.588 19.000 -0.078 0.000 0.815 56 A HN 0.729 nan 8.150 nan 0.000 0.443 57 C N 0.083 119.363 119.300 -0.033 0.000 2.436 57 C HA -0.126 4.333 4.460 -0.000 0.000 0.277 57 C C 2.646 177.631 174.990 -0.009 0.000 1.241 57 C CA 1.590 60.595 59.018 -0.022 0.000 1.721 57 C CB -1.308 26.418 27.740 -0.023 0.000 2.043 57 C HN 0.705 nan 8.230 nan 0.000 0.472 58 E N 0.201 120.407 120.200 0.010 0.000 2.077 58 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 58 E C 1.978 178.585 176.600 0.011 0.000 0.989 58 E CA 1.308 57.725 56.400 0.029 0.000 0.800 58 E CB -0.498 29.251 29.700 0.082 0.000 0.746 58 E HN 0.615 nan 8.360 nan 0.000 0.452 59 L N 1.457 122.671 121.223 -0.014 0.000 2.089 59 L HA -0.165 4.175 4.340 -0.000 0.000 0.213 59 L C 2.107 178.976 176.870 -0.002 0.000 1.079 59 L CA 1.611 56.424 54.840 -0.045 0.000 0.758 59 L CB -0.246 41.724 42.059 -0.148 0.000 0.891 59 L HN 0.128 nan 8.230 nan 0.000 0.433 60 V N -3.024 116.892 119.914 0.005 0.000 3.331 60 V HA 0.582 4.702 4.120 -0.000 0.000 0.332 60 V C 1.333 177.451 176.094 0.041 0.000 1.341 60 V CA 0.227 62.561 62.300 0.057 0.000 1.218 60 V CB -0.712 31.155 31.823 0.073 0.000 1.152 60 V HN 0.610 nan 8.190 nan 0.000 0.445 61 G N -0.599 108.217 108.800 0.026 0.000 2.175 61 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.244 61 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.244 61 G C 0.626 175.535 174.900 0.015 0.000 0.982 61 G CA -0.062 45.050 45.100 0.021 0.000 0.641 61 G HN 1.425 nan 8.290 nan 0.000 0.527 62 G N -0.302 108.505 108.800 0.011 0.000 2.569 62 G HA2 0.458 4.418 3.960 -0.000 0.000 0.249 62 G HA3 0.458 4.418 3.960 -0.000 0.000 0.249 62 G C -0.264 174.639 174.900 0.004 0.000 1.216 62 G CA 0.520 45.623 45.100 0.004 0.000 0.845 62 G HN 0.386 nan 8.290 nan 0.000 0.568 63 D N -1.310 119.089 120.400 -0.001 0.000 2.304 63 D HA 0.233 4.873 4.640 -0.000 0.000 0.247 63 D C 1.855 178.146 176.300 -0.015 0.000 1.089 63 D CA -0.522 53.476 54.000 -0.003 0.000 0.910 63 D CB 0.957 41.754 40.800 -0.004 0.000 1.199 63 D HN 0.448 nan 8.370 nan 0.000 0.426 64 R N 0.874 121.363 120.500 -0.018 0.000 2.148 64 R HA -0.082 4.258 4.340 -0.000 0.000 0.223 64 R C 1.632 177.890 176.300 -0.068 0.000 1.088 64 R CA 1.350 57.425 56.100 -0.041 0.000 0.985 64 R CB -0.422 29.853 30.300 -0.042 0.000 0.880 64 R HN 0.361 nan 8.270 nan 0.000 0.451 65 S N 0.696 116.364 115.700 -0.053 0.000 2.442 65 S HA -0.132 4.338 4.470 -0.000 0.000 0.236 65 S C 1.118 175.669 174.600 -0.081 0.000 1.007 65 S CA 1.176 59.336 58.200 -0.067 0.000 0.965 65 S CB -0.159 63.027 63.200 -0.024 0.000 0.773 65 S HN 0.336 nan 8.310 nan 0.000 0.504 66 D N 2.086 122.450 120.400 -0.059 0.000 2.224 66 D HA 0.124 4.764 4.640 -0.000 0.000 0.205 66 D C 1.864 178.119 176.300 -0.076 0.000 0.965 66 D CA 1.298 55.266 54.000 -0.053 0.000 0.852 66 D CB -0.257 40.525 40.800 -0.031 0.000 0.947 66 D HN 0.643 nan 8.370 nan 0.000 0.494 67 A N -0.103 122.662 122.820 -0.093 0.000 2.303 67 A HA 0.118 4.438 4.320 -0.000 0.000 0.217 67 A C 1.874 179.360 177.584 -0.164 0.000 1.205 67 A CA -0.018 51.959 52.037 -0.101 0.000 0.875 67 A CB 0.047 19.003 19.000 -0.073 0.000 0.910 67 A HN -0.010 nan 8.150 nan 0.000 0.501 68 M N 0.569 120.016 119.600 -0.254 0.000 2.080 68 M HA -0.074 4.406 4.480 -0.000 0.000 0.260 68 M C 2.186 178.134 176.300 -0.586 0.000 1.068 68 M CA 1.709 56.743 55.300 -0.443 0.000 1.109 68 M CB -0.736 31.503 32.600 -0.601 0.000 1.342 68 M HN 0.422 nan 8.290 nan 0.000 0.405 69 A N -0.656 121.848 122.820 -0.528 0.000 1.877 69 A HA 0.015 4.335 4.320 -0.000 0.000 0.216 69 A C 2.360 179.894 177.584 -0.083 0.000 1.186 69 A CA 2.185 54.074 52.037 -0.246 0.000 0.620 69 A CB -1.425 17.537 19.000 -0.064 0.000 0.822 69 A HN 0.582 nan 8.150 nan 0.000 0.443 70 A N -0.060 122.707 122.820 -0.088 0.000 1.883 70 A HA 0.095 4.415 4.320 -0.000 0.000 0.217 70 A C 2.537 180.100 177.584 -0.034 0.000 1.186 70 A CA 2.397 54.408 52.037 -0.044 0.000 0.624 70 A CB -1.138 17.835 19.000 -0.046 0.000 0.822 70 A HN 1.130 nan 8.150 nan 0.000 0.444 71 A N -0.333 122.447 122.820 -0.066 0.000 1.902 71 A HA 0.147 4.467 4.320 -0.000 0.000 0.217 71 A C 2.500 180.084 177.584 0.000 0.000 1.181 71 A CA 2.205 54.213 52.037 -0.049 0.000 0.623 71 A CB -0.978 17.971 19.000 -0.085 0.000 0.818 71 A HN 1.080 nan 8.150 nan 0.000 0.443 72 A N -0.219 122.608 122.820 0.012 0.000 1.898 72 A HA 0.219 4.539 4.320 -0.000 0.000 0.216 72 A C 2.504 180.177 177.584 0.149 0.000 1.181 72 A CA 1.905 54.011 52.037 0.116 0.000 0.620 72 A CB -1.013 18.125 19.000 0.231 0.000 0.819 72 A HN 1.059 nan 8.150 nan 0.000 0.442 73 A N -0.478 122.406 122.820 0.106 0.000 1.940 73 A HA -0.025 4.295 4.320 -0.000 0.000 0.219 73 A C 2.224 179.847 177.584 0.066 0.000 1.176 73 A CA 1.836 53.928 52.037 0.092 0.000 0.631 73 A CB -0.911 18.125 19.000 0.060 0.000 0.814 73 A HN 0.375 nan 8.150 nan 0.000 0.446 74 V N -0.559 119.385 119.914 0.049 0.000 2.295 74 V HA -0.296 3.824 4.120 -0.000 0.000 0.246 74 V C 2.459 178.587 176.094 0.056 0.000 1.049 74 V CA 2.546 64.862 62.300 0.027 0.000 1.024 74 V CB -0.998 30.820 31.823 -0.009 0.000 0.648 74 V HN 0.866 nan 8.190 nan 0.000 0.447 75 H N 0.078 119.144 119.070 -0.007 0.000 2.290 75 H HA -0.172 4.384 4.556 -0.000 0.000 0.298 75 H C 2.056 177.401 175.328 0.030 0.000 1.087 75 H CA 2.194 58.251 56.048 0.015 0.000 1.291 75 H CB -0.294 29.456 29.762 -0.021 0.000 1.369 75 H HN 0.323 nan 8.280 nan 0.000 0.492 76 L N -0.687 120.543 121.223 0.011 0.000 2.042 76 L HA -0.217 4.122 4.340 -0.000 0.000 0.210 76 L C 2.500 179.316 176.870 -0.090 0.000 1.076 76 L CA 1.059 55.858 54.840 -0.069 0.000 0.749 76 L CB -0.404 41.687 42.059 0.054 0.000 0.893 76 L HN 0.384 nan 8.230 nan 0.000 0.432 77 M N -0.713 118.871 119.600 -0.027 0.000 2.080 77 M HA -0.257 4.223 4.480 -0.000 0.000 0.260 77 M C 2.402 178.676 176.300 -0.043 0.000 1.068 77 M CA 1.933 57.218 55.300 -0.026 0.000 1.109 77 M CB -1.530 31.073 32.600 0.004 0.000 1.342 77 M HN 0.331 nan 8.290 nan 0.000 0.405 78 H N 0.546 119.537 119.070 -0.132 0.000 2.387 78 H HA -0.105 4.450 4.556 -0.000 0.000 0.299 78 H C 1.976 177.202 175.328 -0.169 0.000 1.099 78 H CA 2.410 58.373 56.048 -0.141 0.000 1.315 78 H CB -0.201 29.461 29.762 -0.167 0.000 1.380 78 H HN 0.155 nan 8.280 nan 0.000 0.513 79 V N 0.013 119.624 119.914 -0.504 0.000 2.453 79 V HA -0.034 4.086 4.120 -0.000 0.000 0.247 79 V C 2.346 178.267 176.094 -0.288 0.000 1.048 79 V CA 1.694 63.699 62.300 -0.492 0.000 1.049 79 V CB -1.233 30.301 31.823 -0.482 0.000 0.672 79 V HN 0.615 nan 8.190 nan 0.000 0.457 80 A N 0.680 123.346 122.820 -0.256 0.000 1.883 80 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 80 A C 2.566 179.976 177.584 -0.290 0.000 1.186 80 A CA 2.650 54.510 52.037 -0.296 0.000 0.624 80 A CB -1.327 17.529 19.000 -0.240 0.000 0.822 80 A HN 1.054 nan 8.150 nan 0.000 0.444 81 A N -1.407 121.316 122.820 -0.161 0.000 1.865 81 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 81 A C 2.183 179.744 177.584 -0.038 0.000 1.191 81 A CA 1.826 53.825 52.037 -0.064 0.000 0.623 81 A CB -1.017 17.975 19.000 -0.012 0.000 0.826 81 A HN 0.773 nan 8.150 nan 0.000 0.444 82 Y N 1.342 121.500 120.300 -0.238 0.000 2.128 82 Y HA -0.241 4.309 4.550 -0.001 0.000 0.284 82 Y C 2.717 178.555 175.900 -0.103 0.000 1.154 82 Y CA 2.535 60.514 58.100 -0.200 0.000 1.149 82 Y CB -0.730 37.501 38.460 -0.382 0.000 0.976 82 Y HN 0.340 nan 8.280 nan 0.000 0.505 83 T N -0.659 113.888 114.554 -0.012 0.000 2.684 83 T HA -0.263 4.087 4.350 -0.000 0.000 0.267 83 T C 1.521 176.247 174.700 0.044 0.000 1.036 83 T CA 2.161 64.253 62.100 -0.012 0.000 1.148 83 T CB -0.660 68.168 68.868 -0.068 0.000 0.863 83 T HN 0.599 nan 8.240 nan 0.000 0.436 84 H N 0.987 120.027 119.070 -0.049 0.000 2.389 84 H HA -0.031 4.524 4.556 -0.001 0.000 0.299 84 H C 2.545 177.836 175.328 -0.060 0.000 1.081 84 H CA 1.192 57.213 56.048 -0.046 0.000 1.345 84 H CB 0.102 29.845 29.762 -0.033 0.000 1.393 84 H HN 0.615 nan 8.280 nan 0.000 0.520 85 E N 0.501 120.723 120.200 0.037 0.000 2.358 85 E HA -0.080 4.270 4.350 -0.000 0.000 0.195 85 E C 1.025 177.583 176.600 -0.070 0.000 1.010 85 E CA 0.561 56.948 56.400 -0.022 0.000 0.856 85 E CB 0.047 29.730 29.700 -0.028 0.000 0.795 85 E HN 0.458 nan 8.360 nan 0.000 0.504 86 N N 0.880 119.511 118.700 -0.115 0.000 2.280 86 N HA 0.060 4.800 4.740 -0.000 0.000 0.192 86 N C -0.050 175.490 175.510 0.049 0.000 1.109 86 N CA -0.150 52.862 53.050 -0.063 0.000 0.855 86 N CB 0.483 38.856 38.487 -0.190 0.000 0.974 86 N HN 0.165 nan 8.380 nan 0.000 0.482 87 L N 3.082 124.311 121.223 0.010 0.000 2.477 87 L HA 0.230 4.570 4.340 -0.000 0.000 0.272 87 L C -2.423 174.395 176.870 -0.085 0.000 1.157 87 L CA -1.274 53.544 54.840 -0.036 0.000 0.889 87 L CB 0.270 42.327 42.059 -0.002 0.000 1.158 87 L HN -0.167 nan 8.230 nan 0.000 0.473 88 P HA 0.145 nan 4.420 nan 0.000 0.270 88 P C -0.492 176.755 177.300 -0.087 0.000 1.242 88 P CA 0.212 63.239 63.100 -0.122 0.000 0.768 88 P CB 0.487 32.083 31.700 -0.173 0.000 0.820 89 L N 1.850 123.035 121.223 -0.063 0.000 2.751 89 L HA 0.309 4.649 4.340 -0.000 0.000 0.241 89 L C 2.154 178.998 176.870 -0.043 0.000 1.146 89 L CA -0.464 54.344 54.840 -0.054 0.000 0.879 89 L CB -0.363 41.666 42.059 -0.050 0.000 1.687 89 L HN 0.188 nan 8.230 nan 0.000 0.527 90 T N -0.764 113.768 114.554 -0.037 0.000 2.699 90 T HA -0.228 4.122 4.350 -0.000 0.000 0.268 90 T C 1.160 175.846 174.700 -0.025 0.000 1.036 90 T CA 1.826 63.909 62.100 -0.028 0.000 1.147 90 T CB -0.147 68.706 68.868 -0.025 0.000 0.862 90 T HN 0.582 nan 8.240 nan 0.000 0.446 91 D N 0.075 120.460 120.400 -0.025 0.000 2.342 91 D HA 0.233 4.873 4.640 -0.000 0.000 0.221 91 D C 0.933 177.221 176.300 -0.020 0.000 1.101 91 D CA 0.653 54.641 54.000 -0.020 0.000 0.837 91 D CB -0.063 40.725 40.800 -0.021 0.000 0.938 91 D HN 0.484 nan 8.370 nan 0.000 0.508 92 G N 1.599 110.384 108.800 -0.025 0.000 2.725 92 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.220 92 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.220 92 G C -2.740 172.144 174.900 -0.027 0.000 1.357 92 G CA -0.525 44.560 45.100 -0.024 0.000 0.866 92 G HN 0.151 nan 8.290 nan 0.000 0.548 93 P HA 0.353 nan 4.420 nan 0.000 0.276 93 P C 1.174 178.464 177.300 -0.017 0.000 1.252 93 P CA -0.444 62.644 63.100 -0.020 0.000 0.802 93 P CB 0.556 32.255 31.700 -0.001 0.000 1.035 94 M N -0.618 118.970 119.600 -0.020 0.000 2.175 94 M HA -0.057 4.423 4.480 -0.000 0.000 0.264 94 M C 1.231 177.524 176.300 -0.011 0.000 1.063 94 M CA 1.479 56.770 55.300 -0.015 0.000 1.119 94 M CB -0.348 32.245 32.600 -0.012 0.000 1.377 94 M HN 0.302 nan 8.290 nan 0.000 0.415 95 S N 0.968 116.656 115.700 -0.020 0.000 2.465 95 S HA 0.114 4.584 4.470 -0.000 0.000 0.279 95 S C 1.008 175.604 174.600 -0.006 0.000 1.201 95 S CA -0.605 57.584 58.200 -0.019 0.000 1.053 95 S CB 0.585 63.751 63.200 -0.057 0.000 0.953 95 S HN 0.136 nan 8.310 nan 0.000 0.488 96 K N 2.776 123.179 120.400 0.005 0.000 2.365 96 K HA 0.081 4.401 4.320 -0.000 0.000 0.199 96 K C 0.346 176.955 176.600 0.014 0.000 1.045 96 K CA 0.306 56.599 56.287 0.011 0.000 0.962 96 K CB -0.366 32.143 32.500 0.015 0.000 0.759 96 K HN 0.422 nan 8.250 nan 0.000 0.469 97 S N 3.215 118.922 115.700 0.013 0.000 2.411 97 S HA 0.038 4.508 4.470 -0.000 0.000 0.304 97 S C 0.154 174.758 174.600 0.007 0.000 1.098 97 S CA -0.499 57.711 58.200 0.017 0.000 1.068 97 S CB 0.247 63.464 63.200 0.027 0.000 1.032 97 S HN 0.219 nan 8.310 nan 0.000 0.511 98 E N 4.081 124.290 120.200 0.015 0.000 2.366 98 E HA 0.477 4.827 4.350 -0.000 0.000 0.266 98 E C 0.001 176.594 176.600 -0.012 0.000 1.051 98 E CA -0.629 55.781 56.400 0.017 0.000 0.884 98 E CB 0.747 30.471 29.700 0.040 0.000 1.006 98 E HN 0.629 nan 8.360 nan 0.000 0.417 99 I N -2.003 118.523 120.570 -0.073 0.000 3.067 99 I HA 0.371 4.541 4.170 -0.000 0.000 0.312 99 I C -0.462 175.491 176.117 -0.273 0.000 1.073 99 I CA -1.490 59.720 61.300 -0.149 0.000 1.016 99 I CB 1.982 39.879 38.000 -0.172 0.000 1.227 99 I HN 0.281 nan 8.210 nan 0.000 0.456 100 Q N 1.949 121.624 119.800 -0.208 0.000 2.299 100 Q HA 0.397 4.737 4.340 -0.000 0.000 0.246 100 Q C -1.040 174.781 176.000 -0.299 0.000 0.935 100 Q CA -0.008 55.697 55.803 -0.163 0.000 0.887 100 Q CB 0.794 29.509 28.738 -0.039 0.000 1.223 100 Q HN 0.567 nan 8.270 nan 0.000 0.439 101 H N 1.631 120.735 119.070 0.056 0.000 2.860 101 H HA 0.155 4.711 4.556 -0.000 0.000 0.312 101 H C 0.368 175.698 175.328 0.005 0.000 0.995 101 H CA -0.306 55.783 56.048 0.070 0.000 1.311 101 H CB 1.410 31.208 29.762 0.060 0.000 1.478 101 H HN 0.563 nan 8.280 nan 0.000 0.508 102 K N 2.849 123.280 120.400 0.052 0.000 2.296 102 K HA 0.053 4.373 4.320 -0.000 0.000 0.200 102 K C -0.435 175.852 176.600 -0.522 0.000 1.048 102 K CA 0.779 56.882 56.287 -0.307 0.000 0.966 102 K CB 0.455 32.591 32.500 -0.608 0.000 0.754 102 K HN 0.128 nan 8.250 nan 0.000 0.466 103 F N 0.811 120.804 119.950 0.072 0.000 2.579 103 F HA 0.277 4.805 4.527 0.001 0.000 0.324 103 F C 0.355 176.179 175.800 0.040 0.000 1.058 103 F CA -1.238 56.788 58.000 0.043 0.000 0.944 103 F CB 0.964 39.993 39.000 0.049 0.000 1.245 103 F HN -0.180 nan 8.300 nan 0.000 0.477 104 D N 2.098 122.633 120.400 0.226 0.000 2.368 104 D HA 0.092 4.732 4.640 -0.000 0.000 0.240 104 D C -1.610 174.723 176.300 0.056 0.000 1.169 104 D CA -0.809 53.248 54.000 0.095 0.000 0.906 104 D CB 1.062 41.903 40.800 0.069 0.000 1.187 104 D HN 0.164 nan 8.370 nan 0.000 0.435 105 P HA -0.175 nan 4.420 nan 0.000 0.216 105 P C 1.005 178.298 177.300 -0.012 0.000 1.153 105 P CA 1.356 64.428 63.100 -0.046 0.000 0.858 105 P CB 0.152 31.807 31.700 -0.075 0.000 0.789 106 N N -0.235 118.462 118.700 -0.005 0.000 2.120 106 N HA -0.152 4.588 4.740 -0.000 0.000 0.188 106 N C 1.586 177.094 175.510 -0.003 0.000 1.024 106 N CA 1.547 54.593 53.050 -0.008 0.000 0.852 106 N CB -1.567 36.916 38.487 -0.008 0.000 1.003 106 N HN 0.078 nan 8.380 nan 0.000 0.424 107 I N 1.434 122.009 120.570 0.008 0.000 2.163 107 I HA -0.195 3.975 4.170 -0.000 0.000 0.243 107 I C 2.100 178.198 176.117 -0.032 0.000 1.085 107 I CA 1.312 62.598 61.300 -0.024 0.000 1.347 107 I CB -1.129 36.863 38.000 -0.012 0.000 1.044 107 I HN 0.316 nan 8.210 nan 0.000 0.408 108 E N 0.517 120.735 120.200 0.028 0.000 2.160 108 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 108 E C 2.173 178.832 176.600 0.099 0.000 0.991 108 E CA 1.013 57.450 56.400 0.062 0.000 0.810 108 E CB -0.219 29.547 29.700 0.111 0.000 0.742 108 E HN 0.325 nan 8.360 nan 0.000 0.466 109 L N 0.846 122.118 121.223 0.082 0.000 2.044 109 L HA -0.126 4.214 4.340 -0.000 0.000 0.205 109 L C 2.040 178.994 176.870 0.141 0.000 1.075 109 L CA 1.442 56.353 54.840 0.119 0.000 0.747 109 L CB -0.244 41.803 42.059 -0.019 0.000 0.903 109 L HN 0.066 nan 8.230 nan 0.000 0.435 110 L N -0.969 120.275 121.223 0.035 0.000 2.046 110 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 110 L C 2.369 179.219 176.870 -0.034 0.000 1.077 110 L CA 1.795 56.632 54.840 -0.005 0.000 0.747 110 L CB -1.376 40.656 42.059 -0.045 0.000 0.896 110 L HN 0.282 nan 8.230 nan 0.000 0.432 111 T N -0.167 114.348 114.554 -0.064 0.000 2.777 111 T HA -0.100 4.250 4.350 -0.000 0.000 0.266 111 T C 1.895 176.519 174.700 -0.126 0.000 1.040 111 T CA 1.257 63.281 62.100 -0.127 0.000 1.141 111 T CB -0.541 68.231 68.868 -0.160 0.000 0.868 111 T HN 0.557 nan 8.240 nan 0.000 0.444 112 G N 1.744 110.480 108.800 -0.108 0.000 2.440 112 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.218 112 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.218 112 G C 1.280 176.075 174.900 -0.174 0.000 1.154 112 G CA 0.969 45.878 45.100 -0.318 0.000 0.767 112 G HN 0.380 nan 8.290 nan 0.000 0.552 113 D N 0.482 120.890 120.400 0.014 0.000 2.178 113 D HA -0.024 4.616 4.640 -0.000 0.000 0.202 113 D C 2.612 178.908 176.300 -0.006 0.000 0.974 113 D CA 1.153 55.178 54.000 0.043 0.000 0.841 113 D CB -0.603 40.238 40.800 0.069 0.000 0.953 113 D HN 0.327 nan 8.370 nan 0.000 0.478 114 G N 0.525 109.298 108.800 -0.045 0.000 2.394 114 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.215 114 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.215 114 G C 1.763 176.650 174.900 -0.022 0.000 1.165 114 G CA 0.048 45.118 45.100 -0.051 0.000 0.784 114 G HN 0.243 nan 8.290 nan 0.000 0.535 115 I N 0.678 121.198 120.570 -0.083 0.000 2.286 115 I HA -0.152 4.017 4.170 -0.000 0.000 0.248 115 I C 2.603 178.736 176.117 0.026 0.000 1.115 115 I CA 0.635 61.898 61.300 -0.062 0.000 1.392 115 I CB -0.113 37.797 38.000 -0.149 0.000 1.065 115 I HN 0.172 nan 8.210 nan 0.000 0.418 116 I N 1.204 121.772 120.570 -0.005 0.000 2.099 116 I HA -0.224 3.946 4.170 -0.000 0.000 0.239 116 I C -0.275 175.875 176.117 0.055 0.000 1.066 116 I CA 1.674 62.983 61.300 0.015 0.000 1.324 116 I CB -1.838 36.163 38.000 0.002 0.000 1.037 116 I HN 0.209 nan 8.210 nan 0.000 0.401 117 P HA -0.173 nan 4.420 nan 0.000 0.225 117 P C 1.765 179.120 177.300 0.091 0.000 1.156 117 P CA 1.299 64.436 63.100 0.062 0.000 0.787 117 P CB -0.187 31.542 31.700 0.047 0.000 0.802 118 F N 2.050 121.997 119.950 -0.005 0.000 2.095 118 F HA -0.104 4.423 4.527 0.001 0.000 0.298 118 F C 2.443 178.263 175.800 0.035 0.000 1.104 118 F CA 2.301 60.311 58.000 0.017 0.000 1.232 118 F CB -1.025 37.981 39.000 0.010 0.000 0.987 118 F HN -0.076 nan 8.300 nan 0.000 0.475 119 G N 0.354 109.297 108.800 0.239 0.000 2.440 119 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 119 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 119 G C 1.695 176.624 174.900 0.049 0.000 1.154 119 G CA 1.201 46.390 45.100 0.148 0.000 0.767 119 G HN 0.428 nan 8.290 nan 0.000 0.552 120 L N 0.008 121.248 121.223 0.029 0.000 2.093 120 L HA 0.012 4.351 4.340 -0.000 0.000 0.208 120 L C 2.693 179.545 176.870 -0.030 0.000 1.085 120 L CA 1.336 56.178 54.840 0.003 0.000 0.755 120 L CB -0.363 41.700 42.059 0.006 0.000 0.904 120 L HN 0.321 nan 8.230 nan 0.000 0.435 121 E N 0.816 120.973 120.200 -0.073 0.000 2.072 121 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 121 E C 2.376 178.887 176.600 -0.148 0.000 0.985 121 E CA 0.949 57.271 56.400 -0.131 0.000 0.801 121 E CB 0.015 29.586 29.700 -0.214 0.000 0.750 121 E HN 0.439 nan 8.360 nan 0.000 0.452 122 L N 0.191 121.306 121.223 -0.180 0.000 1.989 122 L HA -0.233 4.107 4.340 -0.000 0.000 0.211 122 L C 2.806 179.683 176.870 0.011 0.000 1.071 122 L CA 1.335 56.131 54.840 -0.072 0.000 0.749 122 L CB -0.478 41.605 42.059 0.040 0.000 0.890 122 L HN 0.326 nan 8.230 nan 0.000 0.431 123 M N 0.247 119.854 119.600 0.011 0.000 2.065 123 M HA -0.201 4.279 4.480 -0.000 0.000 0.259 123 M C 2.316 178.615 176.300 -0.002 0.000 1.069 123 M CA 2.268 57.574 55.300 0.009 0.000 1.110 123 M CB -0.530 32.073 32.600 0.005 0.000 1.328 123 M HN 0.198 nan 8.290 nan 0.000 0.405 124 A N -0.240 122.571 122.820 -0.014 0.000 1.940 124 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 124 A C 2.217 179.793 177.584 -0.013 0.000 1.176 124 A CA 1.854 53.882 52.037 -0.015 0.000 0.631 124 A CB -0.732 18.254 19.000 -0.022 0.000 0.814 124 A HN 0.620 nan 8.150 nan 0.000 0.446 125 R N 0.266 120.754 120.500 -0.019 0.000 2.323 125 R HA -0.000 4.340 4.340 -0.000 0.000 0.198 125 R C 1.435 177.741 176.300 0.009 0.000 0.988 125 R CA 0.796 56.888 56.100 -0.013 0.000 1.041 125 R CB -0.150 30.131 30.300 -0.032 0.000 0.926 125 R HN 0.653 nan 8.270 nan 0.000 0.476 126 S N -0.589 115.121 115.700 0.017 0.000 2.597 126 S HA 0.109 4.579 4.470 -0.000 0.000 0.224 126 S C 0.834 175.442 174.600 0.013 0.000 0.955 126 S CA -0.448 57.769 58.200 0.028 0.000 0.933 126 S CB 0.139 63.359 63.200 0.033 0.000 0.788 126 S HN 0.098 nan 8.310 nan 0.000 0.488 127 M N 3.061 122.665 119.600 0.007 0.000 2.260 127 M HA 0.115 4.595 4.480 -0.000 0.000 0.348 127 M C -0.893 175.410 176.300 0.005 0.000 1.342 127 M CA 0.776 56.078 55.300 0.003 0.000 1.040 127 M CB -0.098 32.503 32.600 0.001 0.000 1.810 127 M HN 0.216 nan 8.290 nan 0.000 0.453 128 D N 7.653 128.055 120.400 0.004 0.000 2.472 128 D HA 0.376 5.016 4.640 -0.000 0.000 0.234 128 D C -1.723 174.579 176.300 0.003 0.000 1.088 128 D CA -1.647 52.355 54.000 0.004 0.000 0.882 128 D CB 1.240 42.042 40.800 0.003 0.000 1.037 128 D HN 0.335 nan 8.370 nan 0.000 0.520 129 P HA -0.069 nan 4.420 nan 0.000 0.226 129 P C 0.959 178.261 177.300 0.003 0.000 1.153 129 P CA 0.606 63.708 63.100 0.003 0.000 0.777 129 P CB 0.335 32.037 31.700 0.003 0.000 0.794 130 T N -1.576 112.980 114.554 0.003 0.000 3.206 130 T HA 0.191 4.541 4.350 -0.000 0.000 0.253 130 T C 1.408 176.109 174.700 0.003 0.000 1.042 130 T CA -0.054 62.048 62.100 0.003 0.000 0.931 130 T CB -0.426 68.445 68.868 0.004 0.000 1.029 130 T HN 0.028 nan 8.240 nan 0.000 0.564 131 R N 0.427 120.929 120.500 0.003 0.000 2.756 131 R HA 0.189 4.529 4.340 -0.000 0.000 0.170 131 R C 0.637 176.939 176.300 0.002 0.000 0.800 131 R CA 1.025 57.127 56.100 0.002 0.000 1.052 131 R CB 0.538 30.839 30.300 0.002 0.000 1.437 131 R HN 0.412 nan 8.270 nan 0.000 0.607 132 N N -0.978 117.723 118.700 0.002 0.000 2.964 132 N HA -0.119 4.621 4.740 -0.000 0.000 0.170 132 N C -0.840 174.670 175.510 0.001 0.000 1.098 132 N CA 0.459 53.510 53.050 0.002 0.000 1.435 132 N CB -1.665 36.823 38.487 0.002 0.000 1.022 132 N HN 0.063 nan 8.380 nan 0.000 0.614 133 N N 2.078 120.779 118.700 0.001 0.000 2.223 133 N HA 0.002 4.742 4.740 -0.000 0.000 0.185 133 N C -1.105 174.404 175.510 -0.000 0.000 1.016 133 N CA 1.769 54.819 53.050 -0.000 0.000 0.863 133 N CB -0.828 37.658 38.487 -0.001 0.000 0.983 133 N HN 0.488 nan 8.380 nan 0.000 0.429 134 P HA -0.187 nan 4.420 nan 0.000 0.216 134 P C 0.882 178.182 177.300 -0.000 0.000 1.150 134 P CA 1.508 64.608 63.100 -0.000 0.000 0.843 134 P CB -0.002 31.698 31.700 0.000 0.000 0.787 135 D N -0.380 120.021 120.400 0.001 0.000 2.084 135 D HA -0.164 4.476 4.640 -0.000 0.000 0.194 135 D C 2.267 178.568 176.300 0.001 0.000 0.990 135 D CA 1.197 55.197 54.000 0.001 0.000 0.826 135 D CB -0.340 40.462 40.800 0.002 0.000 0.971 135 D HN -0.055 nan 8.370 nan 0.000 0.453 136 R N -0.331 120.169 120.500 0.001 0.000 2.070 136 R HA -0.013 4.326 4.340 -0.000 0.000 0.233 136 R C 2.656 178.955 176.300 -0.002 0.000 1.137 136 R CA 1.345 57.445 56.100 0.000 0.000 0.945 136 R CB -0.432 29.868 30.300 -0.000 0.000 0.845 136 R HN 0.304 nan 8.270 nan 0.000 0.430 137 I N 0.533 121.101 120.570 -0.003 0.000 2.286 137 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 137 I C 2.128 178.243 176.117 -0.003 0.000 1.115 137 I CA 0.728 62.026 61.300 -0.004 0.000 1.392 137 I CB -0.095 37.902 38.000 -0.004 0.000 1.065 137 I HN 0.171 nan 8.210 nan 0.000 0.418 138 L N 0.592 121.814 121.223 -0.002 0.000 2.083 138 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 138 L C 2.509 179.378 176.870 -0.001 0.000 1.083 138 L CA 1.751 56.590 54.840 -0.002 0.000 0.752 138 L CB -0.769 41.289 42.059 -0.001 0.000 0.899 138 L HN 0.100 nan 8.230 nan 0.000 0.433 139 R N -1.289 119.211 120.500 -0.000 0.000 2.115 139 R HA -0.091 4.249 4.340 -0.000 0.000 0.230 139 R C 2.139 178.438 176.300 -0.001 0.000 1.111 139 R CA 1.069 57.169 56.100 0.000 0.000 0.976 139 R CB -0.207 30.094 30.300 0.002 0.000 0.870 139 R HN 0.461 nan 8.270 nan 0.000 0.445 140 A N 0.519 123.338 122.820 -0.003 0.000 1.969 140 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 140 A C 1.977 179.559 177.584 -0.003 0.000 1.169 140 A CA 1.104 53.138 52.037 -0.005 0.000 0.635 140 A CB -0.262 18.733 19.000 -0.008 0.000 0.810 140 A HN 0.215 nan 8.150 nan 0.000 0.445 141 I N -0.460 120.108 120.570 -0.002 0.000 2.252 141 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 141 I C 2.192 178.309 176.117 -0.000 0.000 1.102 141 I CA 0.959 62.258 61.300 -0.001 0.000 1.385 141 I CB -0.194 37.805 38.000 -0.002 0.000 1.064 141 I HN 0.287 nan 8.210 nan 0.000 0.414 142 I N 0.209 120.779 120.570 -0.001 0.000 2.151 142 I HA -0.309 3.861 4.170 -0.000 0.000 0.243 142 I C 2.461 178.578 176.117 -0.001 0.000 1.080 142 I CA 1.350 62.650 61.300 -0.000 0.000 1.339 142 I CB -0.414 37.586 38.000 0.000 0.000 1.039 142 I HN 0.211 nan 8.210 nan 0.000 0.409 143 E N 0.459 120.658 120.200 -0.002 0.000 2.077 143 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 143 E C 2.342 178.940 176.600 -0.003 0.000 0.989 143 E CA 1.334 57.732 56.400 -0.003 0.000 0.800 143 E CB -0.364 29.333 29.700 -0.005 0.000 0.746 143 E HN 0.488 nan 8.360 nan 0.000 0.452 144 L N 0.861 122.083 121.223 -0.001 0.000 2.156 144 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 144 L C 2.660 179.531 176.870 0.003 0.000 1.095 144 L CA 1.583 56.424 54.840 0.001 0.000 0.770 144 L CB -0.640 41.422 42.059 0.005 0.000 0.914 144 L HN 0.213 nan 8.230 nan 0.000 0.439 145 T N -3.029 111.526 114.554 0.003 0.000 2.867 145 T HA -0.181 4.168 4.350 -0.000 0.000 0.268 145 T C 2.026 176.727 174.700 0.002 0.000 1.057 145 T CA 0.710 62.812 62.100 0.003 0.000 1.136 145 T CB -0.229 68.641 68.868 0.003 0.000 0.874 145 T HN 0.230 nan 8.240 nan 0.000 0.466 146 R N 0.078 120.578 120.500 0.001 0.000 2.092 146 R HA 0.084 4.424 4.340 -0.000 0.000 0.231 146 R C 2.593 178.893 176.300 -0.001 0.000 1.119 146 R CA 1.061 57.161 56.100 -0.001 0.000 0.970 146 R CB -0.710 29.589 30.300 -0.002 0.000 0.864 146 R HN 0.328 nan 8.270 nan 0.000 0.440 147 V N 0.727 120.640 119.914 -0.001 0.000 2.515 147 V HA -0.217 3.903 4.120 -0.000 0.000 0.250 147 V C 2.023 178.119 176.094 0.004 0.000 1.058 147 V CA 1.529 63.828 62.300 -0.001 0.000 1.064 147 V CB -0.060 31.762 31.823 -0.002 0.000 0.675 147 V HN 0.236 nan 8.190 nan 0.000 0.461 148 M N -0.164 119.439 119.600 0.006 0.000 2.334 148 M HA 0.271 4.751 4.480 -0.000 0.000 0.266 148 M C 1.267 177.574 176.300 0.011 0.000 1.082 148 M CA 1.320 56.626 55.300 0.010 0.000 1.141 148 M CB -0.571 32.034 32.600 0.009 0.000 1.380 148 M HN 0.331 nan 8.290 nan 0.000 0.440 149 G N -1.569 107.235 108.800 0.006 0.000 2.714 149 G HA2 0.251 4.211 3.960 -0.000 0.000 0.197 149 G HA3 0.251 4.211 3.960 -0.000 0.000 0.197 149 G C 0.713 175.613 174.900 -0.000 0.000 1.449 149 G CA 0.187 45.288 45.100 0.003 0.000 1.065 149 G HN 0.322 nan 8.290 nan 0.000 0.575 150 S N -0.059 115.636 115.700 -0.008 0.000 2.440 150 S HA -0.094 4.376 4.470 -0.000 0.000 0.238 150 S C 1.632 176.240 174.600 0.013 0.000 1.010 150 S CA 1.495 59.688 58.200 -0.012 0.000 0.972 150 S CB -0.131 63.055 63.200 -0.023 0.000 0.774 150 S HN 0.641 nan 8.310 nan 0.000 0.501 151 E N 0.592 120.799 120.200 0.012 0.000 2.474 151 E HA 0.212 4.562 4.350 -0.000 0.000 0.194 151 E C 1.302 177.903 176.600 0.002 0.000 1.041 151 E CA 0.297 56.708 56.400 0.017 0.000 0.874 151 E CB 0.345 30.050 29.700 0.010 0.000 0.914 151 E HN 0.540 nan 8.360 nan 0.000 0.498 152 G N 0.699 109.498 108.800 -0.001 0.000 3.377 152 G HA2 0.188 4.148 3.960 -0.000 0.000 0.182 152 G HA3 0.188 4.148 3.960 -0.000 0.000 0.182 152 G C 0.841 175.737 174.900 -0.007 0.000 1.166 152 G CA -0.517 44.575 45.100 -0.013 0.000 0.771 152 G HN -0.037 nan 8.290 nan 0.000 0.701 153 I N 0.617 121.190 120.570 0.006 0.000 2.208 153 I HA -0.157 4.013 4.170 -0.000 0.000 0.245 153 I C 2.762 178.901 176.117 0.036 0.000 1.097 153 I CA 0.737 62.048 61.300 0.019 0.000 1.363 153 I CB -0.182 37.835 38.000 0.029 0.000 1.051 153 I HN 0.082 nan 8.210 nan 0.000 0.413 154 V N 0.557 120.493 119.914 0.037 0.000 2.358 154 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 154 V C 2.518 178.657 176.094 0.074 0.000 1.047 154 V CA 2.034 64.364 62.300 0.050 0.000 1.035 154 V CB -0.519 31.320 31.823 0.027 0.000 0.658 154 V HN 0.409 nan 8.190 nan 0.000 0.452 155 E N 0.970 121.208 120.200 0.063 0.000 2.038 155 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 155 E C 2.214 178.956 176.600 0.236 0.000 1.000 155 E CA 1.854 58.334 56.400 0.132 0.000 0.803 155 E CB -0.982 28.794 29.700 0.127 0.000 0.750 155 E HN 0.454 nan 8.360 nan 0.000 0.448 156 G N 0.104 108.967 108.800 0.105 0.000 2.491 156 G HA2 -0.360 3.599 3.960 -0.000 0.000 0.218 156 G HA3 -0.360 3.599 3.960 -0.000 0.000 0.218 156 G C 1.545 176.523 174.900 0.130 0.000 1.180 156 G CA 1.116 46.259 45.100 0.073 0.000 0.774 156 G HN 0.380 nan 8.290 nan 0.000 0.562 157 Q N -1.024 118.838 119.800 0.104 0.000 2.124 157 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 157 Q C 2.263 178.323 176.000 0.100 0.000 0.977 157 Q CA 1.331 57.188 55.803 0.090 0.000 0.850 157 Q CB -0.347 28.436 28.738 0.075 0.000 0.901 157 Q HN 0.627 nan 8.270 nan 0.000 0.429 158 Y N 0.844 121.129 120.300 -0.025 0.000 2.151 158 Y HA -0.307 4.244 4.550 0.002 0.000 0.284 158 Y C 2.069 177.883 175.900 -0.143 0.000 1.166 158 Y CA 1.863 59.894 58.100 -0.115 0.000 1.163 158 Y CB -0.065 38.275 38.460 -0.200 0.000 0.974 158 Y HN 0.227 nan 8.280 nan 0.000 0.511 159 H N -0.883 118.265 119.070 0.130 0.000 2.482 159 H HA -0.034 4.521 4.556 -0.000 0.000 0.286 159 H C 2.042 177.386 175.328 0.027 0.000 1.017 159 H CA 1.247 57.336 56.048 0.068 0.000 1.322 159 H CB -0.092 29.818 29.762 0.246 0.000 1.426 159 H HN 0.544 nan 8.280 nan 0.000 0.546 160 E N 1.192 121.475 120.200 0.137 0.000 2.204 160 E HA -0.076 4.274 4.350 -0.000 0.000 0.195 160 E C 0.264 176.881 176.600 0.028 0.000 0.990 160 E CA -0.030 56.419 56.400 0.082 0.000 0.821 160 E CB -0.001 29.740 29.700 0.068 0.000 0.750 160 E HN 0.271 nan 8.360 nan 0.000 0.477 161 L N 1.165 122.373 121.223 -0.023 0.000 2.638 161 L HA 0.079 4.419 4.340 -0.000 0.000 0.273 161 L C 0.713 177.551 176.870 -0.053 0.000 1.147 161 L CA 0.711 55.515 54.840 -0.061 0.000 0.941 161 L CB 0.207 42.187 42.059 -0.133 0.000 1.251 161 L HN 0.346 nan 8.230 nan 0.000 0.479 162 G N 3.516 112.302 108.800 -0.024 0.000 2.467 162 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.242 162 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.242 162 G C -0.915 173.993 174.900 0.012 0.000 1.127 162 G CA -0.828 44.264 45.100 -0.012 0.000 0.924 162 G HN 0.358 nan 8.290 nan 0.000 0.499 163 L N 0.375 121.610 121.223 0.021 0.000 2.356 163 L HA 0.672 5.012 4.340 -0.000 0.000 0.277 163 L C 0.240 177.128 176.870 0.031 0.000 0.996 163 L CA -0.478 54.383 54.840 0.036 0.000 0.822 163 L CB 1.931 44.023 42.059 0.055 0.000 1.256 163 L HN 0.456 nan 8.230 nan 0.000 0.413 164 N N 0.680 119.398 118.700 0.030 0.000 3.512 164 N HA 0.517 5.257 4.740 -0.000 0.000 0.360 164 N C -1.400 174.125 175.510 0.025 0.000 1.593 164 N CA -0.911 52.153 53.050 0.024 0.000 0.672 164 N CB 0.378 38.874 38.487 0.015 0.000 2.105 164 N HN 0.389 nan 8.380 nan 0.000 0.645 165 Q N 0.835 120.645 119.800 0.017 0.000 2.235 165 Q HA 0.472 4.812 4.340 -0.000 0.000 0.250 165 Q C -0.663 175.340 176.000 0.004 0.000 0.909 165 Q CA -0.045 55.765 55.803 0.012 0.000 0.910 165 Q CB 0.576 29.319 28.738 0.009 0.000 1.223 165 Q HN 0.606 nan 8.270 nan 0.000 0.432 166 L N 1.476 122.696 121.223 -0.005 0.000 3.865 166 L HA -0.340 4.000 4.340 -0.000 0.000 0.408 166 L C -0.470 176.396 176.870 -0.008 0.000 1.209 166 L CA 0.033 54.864 54.840 -0.014 0.000 0.940 166 L CB -1.789 40.261 42.059 -0.013 0.000 1.971 166 L HN 0.610 nan 8.230 nan 0.000 0.899 167 N N 0.171 118.874 118.700 0.004 0.000 2.379 167 N HA 0.157 4.897 4.740 -0.000 0.000 0.260 167 N C 0.204 175.726 175.510 0.019 0.000 1.254 167 N CA -0.466 52.594 53.050 0.017 0.000 0.958 167 N CB 0.405 38.914 38.487 0.036 0.000 1.208 167 N HN 0.076 nan 8.380 nan 0.000 0.532 168 D N 0.970 121.389 120.400 0.032 0.000 2.433 168 D HA -0.075 4.565 4.640 -0.000 0.000 0.274 168 D C 0.836 177.182 176.300 0.077 0.000 1.344 168 D CA 0.305 54.328 54.000 0.039 0.000 0.989 168 D CB 0.222 41.046 40.800 0.040 0.000 1.116 168 D HN 0.352 nan 8.370 nan 0.000 0.533 169 L N 3.964 125.223 121.223 0.061 0.000 2.141 169 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 169 L C 2.395 179.409 176.870 0.241 0.000 1.094 169 L CA 1.034 55.953 54.840 0.131 0.000 0.763 169 L CB -0.156 41.883 42.059 -0.033 0.000 0.908 169 L HN 0.373 nan 8.230 nan 0.000 0.437 170 E N -0.456 119.827 120.200 0.139 0.000 2.152 170 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 170 E C 2.186 178.861 176.600 0.126 0.000 0.983 170 E CA 0.840 57.313 56.400 0.122 0.000 0.818 170 E CB -0.386 29.347 29.700 0.054 0.000 0.758 170 E HN 0.335 nan 8.360 nan 0.000 0.467 171 L N 1.071 122.358 121.223 0.107 0.000 2.093 171 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 171 L C 2.113 179.087 176.870 0.175 0.000 1.085 171 L CA 1.225 56.136 54.840 0.118 0.000 0.755 171 L CB -0.323 41.784 42.059 0.080 0.000 0.904 171 L HN -0.019 nan 8.230 nan 0.000 0.435 172 I N -0.427 120.255 120.570 0.186 0.000 2.202 172 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 172 I C 2.530 178.695 176.117 0.080 0.000 1.091 172 I CA 1.590 63.000 61.300 0.183 0.000 1.368 172 I CB -0.419 37.776 38.000 0.325 0.000 1.058 172 I HN 0.395 nan 8.210 nan 0.000 0.410 173 E N 0.566 120.812 120.200 0.076 0.000 2.085 173 E HA -0.314 4.036 4.350 -0.000 0.000 0.194 173 E C 2.288 178.900 176.600 0.019 0.000 0.994 173 E CA 1.560 57.924 56.400 -0.060 0.000 0.801 173 E CB -0.218 29.485 29.700 0.004 0.000 0.743 173 E HN 0.484 nan 8.360 nan 0.000 0.453 174 Y N 0.808 121.095 120.300 -0.021 0.000 2.128 174 Y HA -0.233 4.317 4.550 -0.001 0.000 0.284 174 Y C 2.118 178.013 175.900 -0.009 0.000 1.154 174 Y CA 1.553 59.637 58.100 -0.026 0.000 1.149 174 Y CB -0.489 37.937 38.460 -0.056 0.000 0.976 174 Y HN -0.087 nan 8.280 nan 0.000 0.505 175 V N -0.907 118.994 119.914 -0.022 0.000 2.287 175 V HA -0.413 3.707 4.120 -0.000 0.000 0.248 175 V C 2.628 178.655 176.094 -0.112 0.000 1.053 175 V CA 2.010 64.269 62.300 -0.068 0.000 1.027 175 V CB -1.150 30.703 31.823 0.052 0.000 0.646 175 V HN 0.638 nan 8.190 nan 0.000 0.447 176 C N -0.674 118.567 119.300 -0.098 0.000 2.429 176 C HA -0.171 4.288 4.460 -0.000 0.000 0.277 176 C C 2.762 177.677 174.990 -0.124 0.000 1.262 176 C CA 1.269 60.220 59.018 -0.111 0.000 1.733 176 C CB -0.955 26.689 27.740 -0.160 0.000 2.010 176 C HN 0.557 nan 8.230 nan 0.000 0.483 177 K N 0.649 120.959 120.400 -0.150 0.000 2.057 177 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 177 K C 1.892 178.386 176.600 -0.177 0.000 1.049 177 K CA 1.475 57.673 56.287 -0.148 0.000 0.931 177 K CB -0.018 32.409 32.500 -0.120 0.000 0.714 177 K HN 0.204 nan 8.250 nan 0.000 0.440 178 K N 0.516 120.753 120.400 -0.272 0.000 2.243 178 K HA 0.011 4.331 4.320 -0.000 0.000 0.201 178 K C 1.439 177.978 176.600 -0.102 0.000 1.051 178 K CA 1.068 57.218 56.287 -0.227 0.000 0.970 178 K CB 0.288 32.577 32.500 -0.350 0.000 0.755 178 K HN 0.101 nan 8.250 nan 0.000 0.465 179 K N -0.230 120.126 120.400 -0.074 0.000 2.118 179 K HA 0.054 4.374 4.320 -0.000 0.000 0.214 179 K C 1.869 178.482 176.600 0.021 0.000 1.023 179 K CA 0.742 57.024 56.287 -0.008 0.000 0.948 179 K CB -0.095 32.414 32.500 0.014 0.000 0.851 179 K HN -0.163 nan 8.250 nan 0.000 0.455 180 E N 0.766 120.982 120.200 0.027 0.000 2.106 180 E HA -0.084 4.266 4.350 -0.000 0.000 0.192 180 E C 1.907 178.563 176.600 0.092 0.000 0.984 180 E CA 1.195 57.647 56.400 0.087 0.000 0.806 180 E CB -0.414 29.314 29.700 0.046 0.000 0.750 180 E HN 0.480 nan 8.360 nan 0.000 0.458 181 G N 0.114 108.899 108.800 -0.026 0.000 2.453 181 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.215 181 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.215 181 G C 1.663 176.544 174.900 -0.032 0.000 1.201 181 G CA 1.446 46.505 45.100 -0.069 0.000 0.784 181 G HN 0.256 nan 8.290 nan 0.000 0.545 182 T N 1.090 115.624 114.554 -0.032 0.000 2.833 182 T HA -0.076 4.274 4.350 -0.000 0.000 0.269 182 T C 2.268 176.968 174.700 0.001 0.000 1.054 182 T CA 0.981 63.065 62.100 -0.026 0.000 1.135 182 T CB -0.173 68.676 68.868 -0.032 0.000 0.869 182 T HN 0.080 nan 8.240 nan 0.000 0.466 183 L N 0.635 121.875 121.223 0.028 0.000 2.017 183 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 183 L C 2.254 179.105 176.870 -0.031 0.000 1.073 183 L CA 1.932 56.775 54.840 0.004 0.000 0.745 183 L CB -0.588 41.474 42.059 0.006 0.000 0.894 183 L HN 0.287 nan 8.230 nan 0.000 0.432 184 H N -1.149 117.888 119.070 -0.056 0.000 2.357 184 H HA 0.006 4.562 4.556 -0.000 0.000 0.301 184 H C 2.158 177.440 175.328 -0.075 0.000 1.082 184 H CA 1.356 57.364 56.048 -0.067 0.000 1.342 184 H CB -0.461 29.218 29.762 -0.137 0.000 1.389 184 H HN 0.455 nan 8.280 nan 0.000 0.511 185 A N 0.066 122.901 122.820 0.024 0.000 1.892 185 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 185 A C 2.618 180.192 177.584 -0.016 0.000 1.188 185 A CA 1.773 53.791 52.037 -0.032 0.000 0.631 185 A CB -1.447 17.510 19.000 -0.072 0.000 0.822 185 A HN 0.650 nan 8.150 nan 0.000 0.447 186 C N -0.619 118.672 119.300 -0.015 0.000 2.453 186 C HA 0.076 4.535 4.460 -0.000 0.000 0.277 186 C C 2.944 177.924 174.990 -0.015 0.000 1.262 186 C CA 1.214 60.223 59.018 -0.015 0.000 1.718 186 C CB -1.632 26.099 27.740 -0.015 0.000 2.031 186 C HN 0.611 nan 8.230 nan 0.000 0.480 187 G N 0.312 109.097 108.800 -0.024 0.000 2.446 187 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.217 187 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.217 187 G C 2.008 176.905 174.900 -0.005 0.000 1.168 187 G CA 1.363 46.448 45.100 -0.025 0.000 0.771 187 G HN 0.807 nan 8.290 nan 0.000 0.551 188 A N 1.186 124.015 122.820 0.016 0.000 1.858 188 A HA 0.255 4.575 4.320 -0.000 0.000 0.216 188 A C 2.863 180.441 177.584 -0.010 0.000 1.190 188 A CA 2.482 54.530 52.037 0.018 0.000 0.617 188 A CB -0.963 18.075 19.000 0.063 0.000 0.827 188 A HN 0.894 nan 8.150 nan 0.000 0.443 189 A N -1.044 121.772 122.820 -0.005 0.000 1.908 189 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 189 A C 2.316 179.896 177.584 -0.007 0.000 1.181 189 A CA 1.757 53.791 52.037 -0.005 0.000 0.627 189 A CB -1.323 17.674 19.000 -0.004 0.000 0.818 189 A HN 0.608 nan 8.150 nan 0.000 0.445 190 C N -1.068 118.226 119.300 -0.011 0.000 2.429 190 C HA 0.006 4.466 4.460 -0.000 0.000 0.277 190 C C 3.014 177.994 174.990 -0.018 0.000 1.262 190 C CA 0.563 59.573 59.018 -0.014 0.000 1.733 190 C CB -1.647 26.083 27.740 -0.017 0.000 2.010 190 C HN 0.715 nan 8.230 nan 0.000 0.483 191 G N 0.619 109.406 108.800 -0.022 0.000 2.491 191 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.218 191 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.218 191 G C 1.901 176.785 174.900 -0.026 0.000 1.180 191 G CA 1.372 46.455 45.100 -0.028 0.000 0.774 191 G HN 0.629 nan 8.290 nan 0.000 0.562 192 A N 0.712 123.516 122.820 -0.027 0.000 1.865 192 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 192 A C 2.458 180.047 177.584 0.008 0.000 1.191 192 A CA 1.547 53.580 52.037 -0.008 0.000 0.623 192 A CB -0.454 18.549 19.000 0.006 0.000 0.826 192 A HN 0.396 nan 8.150 nan 0.000 0.444 193 I N -0.432 120.141 120.570 0.005 0.000 2.163 193 I HA -0.286 3.884 4.170 -0.000 0.000 0.243 193 I C 2.280 178.398 176.117 0.002 0.000 1.085 193 I CA 1.393 62.697 61.300 0.006 0.000 1.347 193 I CB -0.302 37.700 38.000 0.002 0.000 1.044 193 I HN 0.286 nan 8.210 nan 0.000 0.408 194 L N -0.054 121.165 121.223 -0.006 0.000 2.240 194 L HA -0.003 4.337 4.340 -0.000 0.000 0.211 194 L C 2.497 179.363 176.870 -0.007 0.000 1.106 194 L CA 0.976 55.810 54.840 -0.010 0.000 0.793 194 L CB -0.767 41.279 42.059 -0.021 0.000 0.927 194 L HN 0.279 nan 8.230 nan 0.000 0.446 195 G N -0.518 108.280 108.800 -0.004 0.000 2.511 195 G HA2 0.186 4.146 3.960 -0.000 0.000 0.217 195 G HA3 0.186 4.146 3.960 -0.000 0.000 0.217 195 G C 0.994 175.901 174.900 0.012 0.000 1.133 195 G CA 0.497 45.599 45.100 0.002 0.000 0.792 195 G HN 0.467 nan 8.290 nan 0.000 0.539 196 G N -0.884 107.924 108.800 0.014 0.000 2.734 196 G HA2 0.002 3.962 3.960 -0.000 0.000 0.277 196 G HA3 0.002 3.962 3.960 -0.000 0.000 0.277 196 G C 0.141 175.058 174.900 0.029 0.000 1.099 196 G CA -0.096 45.015 45.100 0.018 0.000 1.218 196 G HN 1.235 nan 8.290 nan 0.000 0.554 197 C N -0.091 119.233 119.300 0.040 0.000 3.082 197 C HA 1.027 5.487 4.460 -0.000 0.000 0.384 197 C C 0.464 175.478 174.990 0.040 0.000 1.832 197 C CA -0.357 58.691 59.018 0.051 0.000 1.605 197 C CB 1.476 29.273 27.740 0.095 0.000 2.303 197 C HN 0.834 nan 8.230 nan 0.000 0.473 198 D N -0.035 120.388 120.400 0.038 0.000 2.432 198 D HA 0.241 4.880 4.640 -0.000 0.000 0.258 198 D C 0.859 177.178 176.300 0.032 0.000 1.146 198 D CA -0.551 53.464 54.000 0.025 0.000 1.015 198 D CB 0.235 41.041 40.800 0.011 0.000 1.107 198 D HN 0.610 nan 8.370 nan 0.000 0.529 199 E N 0.143 120.356 120.200 0.022 0.000 2.086 199 E HA -0.208 4.142 4.350 -0.000 0.000 0.200 199 E C 1.202 177.821 176.600 0.030 0.000 1.012 199 E CA 1.540 57.954 56.400 0.023 0.000 0.812 199 E CB -0.179 29.530 29.700 0.015 0.000 0.743 199 E HN 0.510 nan 8.360 nan 0.000 0.453 200 D N 0.455 120.869 120.400 0.023 0.000 2.117 200 D HA -0.100 4.540 4.640 -0.000 0.000 0.198 200 D C 1.836 178.165 176.300 0.048 0.000 0.982 200 D CA 1.050 55.063 54.000 0.020 0.000 0.828 200 D CB -0.173 40.623 40.800 -0.007 0.000 0.967 200 D HN 0.184 nan 8.370 nan 0.000 0.464 201 K N -0.023 120.416 120.400 0.065 0.000 2.228 201 K HA 0.096 4.416 4.320 -0.000 0.000 0.202 201 K C 2.221 178.971 176.600 0.250 0.000 1.051 201 K CA 0.148 56.541 56.287 0.177 0.000 0.960 201 K CB 0.215 32.815 32.500 0.166 0.000 0.743 201 K HN 0.130 nan 8.250 nan 0.000 0.458 202 I N 1.059 121.707 120.570 0.131 0.000 2.179 202 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 202 I C 2.421 178.584 176.117 0.076 0.000 1.088 202 I CA 1.217 62.569 61.300 0.086 0.000 1.357 202 I CB -0.096 37.933 38.000 0.049 0.000 1.051 202 I HN 0.106 nan 8.210 nan 0.000 0.409 203 E N 1.385 121.627 120.200 0.069 0.000 2.150 203 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 203 E C 2.017 178.661 176.600 0.074 0.000 0.985 203 E CA 1.448 57.879 56.400 0.051 0.000 0.814 203 E CB -0.030 29.695 29.700 0.040 0.000 0.752 203 E HN 0.274 nan 8.360 nan 0.000 0.466 204 K N -0.352 120.131 120.400 0.138 0.000 2.057 204 K HA -0.071 4.249 4.320 -0.000 0.000 0.206 204 K C 2.183 178.901 176.600 0.197 0.000 1.050 204 K CA 1.242 57.653 56.287 0.206 0.000 0.935 204 K CB -0.156 32.534 32.500 0.317 0.000 0.715 204 K HN 0.187 nan 8.250 nan 0.000 0.439 205 L N 0.452 121.757 121.223 0.136 0.000 2.156 205 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 205 L C 2.652 179.555 176.870 0.055 0.000 1.095 205 L CA 0.882 55.731 54.840 0.016 0.000 0.770 205 L CB -0.216 41.768 42.059 -0.124 0.000 0.914 205 L HN 0.141 nan 8.230 nan 0.000 0.439 206 R N 0.064 120.577 120.500 0.022 0.000 2.081 206 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 206 R C 2.459 178.696 176.300 -0.105 0.000 1.131 206 R CA 1.362 57.447 56.100 -0.025 0.000 0.960 206 R CB -0.031 30.254 30.300 -0.025 0.000 0.856 206 R HN 0.282 nan 8.270 nan 0.000 0.436 207 R N -0.580 119.845 120.500 -0.125 0.000 2.073 207 R HA -0.162 4.178 4.340 -0.000 0.000 0.234 207 R C 2.220 178.219 176.300 -0.503 0.000 1.134 207 R CA 1.678 57.553 56.100 -0.374 0.000 0.952 207 R CB -0.539 29.629 30.300 -0.219 0.000 0.850 207 R HN 0.226 nan 8.270 nan 0.000 0.433 208 F N 1.168 120.978 119.950 -0.234 0.000 2.091 208 F HA -0.208 4.319 4.527 -0.001 0.000 0.299 208 F C 2.188 177.850 175.800 -0.230 0.000 1.103 208 F CA 1.953 59.870 58.000 -0.138 0.000 1.228 208 F CB -0.704 38.241 39.000 -0.092 0.000 0.984 208 F HN 0.027 nan 8.300 nan 0.000 0.477 209 G N 0.449 109.182 108.800 -0.112 0.000 2.421 209 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.216 209 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.216 209 G C 1.573 176.297 174.900 -0.293 0.000 1.171 209 G CA 0.944 45.941 45.100 -0.172 0.000 0.775 209 G HN 0.435 nan 8.290 nan 0.000 0.543 210 L N -0.120 120.907 121.223 -0.327 0.000 2.013 210 L HA -0.075 4.265 4.340 -0.000 0.000 0.212 210 L C 2.719 179.394 176.870 -0.324 0.000 1.073 210 L CA 1.660 56.299 54.840 -0.334 0.000 0.753 210 L CB -0.752 41.065 42.059 -0.403 0.000 0.890 210 L HN 0.452 nan 8.230 nan 0.000 0.432 211 Y N -2.409 117.721 120.300 -0.283 0.000 2.133 211 Y HA -0.224 4.326 4.550 0.001 0.000 0.287 211 Y C 2.673 178.323 175.900 -0.416 0.000 1.134 211 Y CA 1.134 59.051 58.100 -0.305 0.000 1.133 211 Y CB -0.639 37.651 38.460 -0.283 0.000 0.987 211 Y HN 0.082 nan 8.280 nan 0.000 0.502 212 V N 0.213 119.822 119.914 -0.509 0.000 2.427 212 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 212 V C 2.226 177.917 176.094 -0.672 0.000 1.051 212 V CA 2.208 64.111 62.300 -0.662 0.000 1.048 212 V CB -0.934 30.182 31.823 -1.179 0.000 0.666 212 V HN 0.547 nan 8.190 nan 0.000 0.456 213 G N -0.970 107.395 108.800 -0.725 0.000 2.418 213 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 213 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 213 G C 1.619 176.313 174.900 -0.344 0.000 1.158 213 G CA 1.449 46.110 45.100 -0.731 0.000 0.771 213 G HN 0.493 nan 8.290 nan 0.000 0.545 214 T N 0.902 115.311 114.554 -0.243 0.000 2.746 214 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 214 T C 2.535 177.123 174.700 -0.186 0.000 1.039 214 T CA 1.178 63.175 62.100 -0.171 0.000 1.142 214 T CB -0.263 68.541 68.868 -0.105 0.000 0.866 214 T HN 0.062 nan 8.240 nan 0.000 0.444 215 V N 1.686 121.485 119.914 -0.192 0.000 2.287 215 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 215 V C 2.819 178.834 176.094 -0.133 0.000 1.053 215 V CA 1.548 63.755 62.300 -0.155 0.000 1.027 215 V CB -0.593 31.151 31.823 -0.131 0.000 0.646 215 V HN 0.422 nan 8.190 nan 0.000 0.447 216 Q N 0.198 119.900 119.800 -0.162 0.000 2.096 216 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 216 Q C 2.411 178.376 176.000 -0.058 0.000 0.982 216 Q CA 2.021 57.772 55.803 -0.086 0.000 0.850 216 Q CB -0.979 27.702 28.738 -0.096 0.000 0.901 216 Q HN 0.693 nan 8.270 nan 0.000 0.422 217 G N 0.700 109.447 108.800 -0.089 0.000 2.418 217 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 217 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 217 G C 1.605 176.440 174.900 -0.107 0.000 1.158 217 G CA 0.513 45.570 45.100 -0.072 0.000 0.771 217 G HN 0.255 nan 8.290 nan 0.000 0.545 218 L N -0.400 120.708 121.223 -0.191 0.000 2.017 218 L HA -0.024 4.316 4.340 -0.000 0.000 0.208 218 L C 2.755 179.565 176.870 -0.100 0.000 1.073 218 L CA 0.240 54.902 54.840 -0.296 0.000 0.745 218 L CB -0.427 41.358 42.059 -0.458 0.000 0.894 218 L HN 0.106 nan 8.230 nan 0.000 0.432 219 L N 0.231 121.422 121.223 -0.054 0.000 2.042 219 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 219 L C 2.333 179.219 176.870 0.026 0.000 1.076 219 L CA 1.889 56.733 54.840 0.007 0.000 0.749 219 L CB -1.590 40.472 42.059 0.006 0.000 0.893 219 L HN 0.230 nan 8.230 nan 0.000 0.432 220 G N -1.748 107.062 108.800 0.017 0.000 3.135 220 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.208 220 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.208 220 G C 1.418 176.349 174.900 0.051 0.000 1.212 220 G CA 0.473 45.596 45.100 0.039 0.000 0.928 220 G HN 0.401 nan 8.290 nan 0.000 0.500 221 K N -1.376 119.062 120.400 0.062 0.000 2.735 221 K HA 0.131 4.451 4.320 -0.000 0.000 0.197 221 K C 0.970 177.635 176.600 0.109 0.000 1.468 221 K CA -0.005 56.337 56.287 0.092 0.000 1.109 221 K CB 0.424 32.998 32.500 0.122 0.000 1.732 221 K HN 0.152 nan 8.250 nan 0.000 0.541 222 N N 1.046 119.829 118.700 0.138 0.000 2.708 222 N HA -0.209 4.530 4.740 -0.000 0.000 0.251 222 N C -0.564 175.014 175.510 0.114 0.000 1.123 222 N CA 0.321 53.447 53.050 0.127 0.000 0.739 222 N CB -0.563 37.972 38.487 0.080 0.000 1.113 222 N HN 0.062 nan 8.380 nan 0.000 0.561 223 R N 0.781 121.365 120.500 0.140 0.000 2.205 223 R HA 0.401 4.741 4.340 -0.000 0.000 0.342 223 R C 0.453 176.760 176.300 0.011 0.000 1.058 223 R CA 0.446 56.590 56.100 0.073 0.000 0.904 223 R CB 0.596 30.939 30.300 0.071 0.000 1.089 223 R HN 0.218 nan 8.270 nan 0.000 0.471 224 S N 2.053 117.739 115.700 -0.024 0.000 3.961 224 S HA -0.247 4.223 4.470 -0.000 0.000 0.627 224 S C 0.546 175.063 174.600 -0.139 0.000 2.148 224 S CA 1.257 59.404 58.200 -0.089 0.000 4.099 224 S CB -1.281 61.841 63.200 -0.131 0.000 0.219 224 S HN 0.899 nan 8.310 nan 0.000 0.744 225 G N 0.078 108.717 108.800 -0.268 0.000 3.343 225 G HA2 0.478 4.438 3.960 -0.000 0.000 0.264 225 G HA3 0.478 4.438 3.960 -0.000 0.000 0.264 225 G C -0.091 174.634 174.900 -0.291 0.000 0.884 225 G CA -0.143 44.817 45.100 -0.234 0.000 1.916 225 G HN 0.377 nan 8.290 nan 0.000 0.618 226 F N -0.159 119.793 119.950 0.004 0.000 2.717 226 F HA 0.219 4.746 4.527 0.000 0.000 0.297 226 F C 2.112 177.911 175.800 -0.002 0.000 1.113 226 F CA -0.374 57.627 58.000 0.002 0.000 1.319 226 F CB 0.527 39.529 39.000 0.004 0.000 1.097 226 F HN 0.341 nan 8.300 nan 0.000 0.595 227 E N 0.845 121.139 120.200 0.156 0.000 2.147 227 E HA -0.176 4.174 4.350 -0.000 0.000 0.199 227 E C 2.477 179.118 176.600 0.069 0.000 1.005 227 E CA 1.609 58.065 56.400 0.093 0.000 0.810 227 E CB -0.751 28.983 29.700 0.057 0.000 0.736 227 E HN 0.341 nan 8.360 nan 0.000 0.460 228 G N 0.110 108.947 108.800 0.063 0.000 2.433 228 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.216 228 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.216 228 G C 1.809 176.738 174.900 0.049 0.000 1.186 228 G CA 0.998 46.124 45.100 0.044 0.000 0.779 228 G HN 0.268 nan 8.290 nan 0.000 0.543 229 R N 0.618 121.171 120.500 0.089 0.000 2.092 229 R HA 0.114 4.454 4.340 -0.000 0.000 0.231 229 R C 2.480 178.795 176.300 0.024 0.000 1.119 229 R CA 1.026 57.169 56.100 0.071 0.000 0.970 229 R CB -0.775 29.609 30.300 0.140 0.000 0.864 229 R HN 0.443 nan 8.270 nan 0.000 0.440 230 I N 1.139 121.732 120.570 0.039 0.000 2.264 230 I HA -0.333 3.837 4.170 -0.000 0.000 0.248 230 I C 2.245 178.352 176.117 -0.016 0.000 1.111 230 I CA 1.974 63.273 61.300 -0.002 0.000 1.382 230 I CB -0.317 37.695 38.000 0.019 0.000 1.060 230 I HN 0.288 nan 8.210 nan 0.000 0.418 231 K N 0.992 121.391 120.400 -0.003 0.000 2.103 231 K HA -0.205 4.115 4.320 -0.000 0.000 0.204 231 K C 1.965 178.544 176.600 -0.035 0.000 1.052 231 K CA 1.531 57.811 56.287 -0.012 0.000 0.945 231 K CB -0.352 32.148 32.500 0.000 0.000 0.722 231 K HN 0.303 nan 8.250 nan 0.000 0.443 232 E N 1.025 121.201 120.200 -0.041 0.000 2.077 232 E HA -0.148 4.201 4.350 -0.000 0.000 0.193 232 E C 2.001 178.521 176.600 -0.135 0.000 0.989 232 E CA 1.013 57.370 56.400 -0.071 0.000 0.800 232 E CB -0.018 29.649 29.700 -0.054 0.000 0.746 232 E HN 0.399 nan 8.360 nan 0.000 0.452 233 L N 0.481 121.625 121.223 -0.133 0.000 2.109 233 L HA -0.119 4.220 4.340 -0.000 0.000 0.207 233 L C 2.531 179.291 176.870 -0.184 0.000 1.086 233 L CA 0.970 55.689 54.840 -0.202 0.000 0.760 233 L CB -0.189 41.795 42.059 -0.124 0.000 0.910 233 L HN 0.007 nan 8.230 nan 0.000 0.437 234 K N 0.280 120.615 120.400 -0.108 0.000 2.057 234 K HA -0.212 4.108 4.320 -0.000 0.000 0.207 234 K C 1.968 178.538 176.600 -0.050 0.000 1.049 234 K CA 1.848 58.094 56.287 -0.069 0.000 0.931 234 K CB -0.126 32.359 32.500 -0.026 0.000 0.714 234 K HN 0.518 nan 8.250 nan 0.000 0.440 235 E N 1.089 121.251 120.200 -0.063 0.000 2.152 235 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 235 E C 2.111 178.670 176.600 -0.068 0.000 0.983 235 E CA 0.637 57.012 56.400 -0.041 0.000 0.818 235 E CB -0.412 29.267 29.700 -0.036 0.000 0.758 235 E HN 0.217 nan 8.360 nan 0.000 0.467 236 L N 1.184 122.293 121.223 -0.189 0.000 2.042 236 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 236 L C 2.786 179.613 176.870 -0.071 0.000 1.076 236 L CA 1.341 55.987 54.840 -0.322 0.000 0.749 236 L CB -0.531 40.955 42.059 -0.956 0.000 0.893 236 L HN 0.256 nan 8.230 nan 0.000 0.432 237 A N -0.418 122.396 122.820 -0.010 0.000 1.877 237 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 237 A C 2.293 180.081 177.584 0.341 0.000 1.186 237 A CA 1.779 53.908 52.037 0.154 0.000 0.620 237 A CB -0.835 18.055 19.000 -0.184 0.000 0.822 237 A HN 0.197 nan 8.150 nan 0.000 0.443 238 V N 0.166 120.203 119.914 0.204 0.000 2.287 238 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 238 V C 2.518 178.716 176.094 0.174 0.000 1.053 238 V CA 2.506 64.921 62.300 0.193 0.000 1.027 238 V CB -0.769 31.121 31.823 0.113 0.000 0.646 238 V HN 0.565 nan 8.190 nan 0.000 0.447 239 K N 0.179 120.658 120.400 0.132 0.000 2.059 239 K HA -0.216 4.104 4.320 -0.000 0.000 0.212 239 K C 2.153 178.855 176.600 0.170 0.000 1.050 239 K CA 1.655 58.012 56.287 0.116 0.000 0.927 239 K CB -0.323 32.222 32.500 0.075 0.000 0.714 239 K HN 0.434 nan 8.250 nan 0.000 0.447 240 E N 0.281 120.636 120.200 0.258 0.000 2.118 240 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 240 E C 2.035 178.828 176.600 0.321 0.000 0.992 240 E CA 1.054 57.641 56.400 0.312 0.000 0.804 240 E CB -0.230 29.721 29.700 0.419 0.000 0.741 240 E HN 0.375 nan 8.360 nan 0.000 0.458 241 L N 1.306 122.687 121.223 0.264 0.000 2.201 241 L HA -0.095 4.245 4.340 -0.000 0.000 0.212 241 L C 0.960 177.971 176.870 0.236 0.000 1.105 241 L CA 0.563 55.527 54.840 0.206 0.000 0.775 241 L CB -0.346 41.753 42.059 0.066 0.000 0.913 241 L HN 0.023 nan 8.230 nan 0.000 0.440 242 E N 0.498 120.788 120.200 0.151 0.000 2.481 242 E HA -0.094 4.256 4.350 -0.000 0.000 0.263 242 E C 1.155 177.761 176.600 0.011 0.000 0.992 242 E CA 0.980 57.425 56.400 0.075 0.000 0.938 242 E CB 0.464 30.193 29.700 0.049 0.000 0.933 242 E HN 0.365 nan 8.360 nan 0.000 0.453 243 S N 0.125 115.789 115.700 -0.060 0.000 2.596 243 S HA -0.222 4.247 4.470 -0.000 0.000 0.260 243 S C 0.026 174.386 174.600 -0.400 0.000 1.282 243 S CA 0.814 58.886 58.200 -0.214 0.000 1.357 243 S CB -1.973 61.063 63.200 -0.274 0.000 1.674 243 S HN 0.333 nan 8.310 nan 0.000 0.641 244 F N 1.949 121.881 119.950 -0.030 0.000 2.432 244 F HA 0.834 5.361 4.527 -0.001 0.000 0.329 244 F C 1.303 177.079 175.800 -0.040 0.000 1.076 244 F CA 0.325 58.298 58.000 -0.044 0.000 1.018 244 F CB 1.589 40.544 39.000 -0.074 0.000 1.201 244 F HN 0.392 nan 8.300 nan 0.000 0.489 245 G N -0.612 108.280 108.800 0.154 0.000 2.818 245 G HA2 0.664 4.624 3.960 -0.000 0.000 0.286 245 G HA3 0.664 4.624 3.960 -0.000 0.000 0.286 245 G C -0.570 174.358 174.900 0.047 0.000 1.364 245 G CA -0.478 44.664 45.100 0.069 0.000 0.938 245 G HN 1.158 nan 8.290 nan 0.000 0.490 246 G N -0.931 107.880 108.800 0.017 0.000 2.592 246 G HA2 0.032 3.992 3.960 -0.000 0.000 0.684 246 G HA3 0.032 3.992 3.960 -0.000 0.000 0.684 246 G C 0.709 175.594 174.900 -0.025 0.000 1.291 246 G CA 0.560 45.658 45.100 -0.003 0.000 0.891 246 G HN 1.145 nan 8.290 nan 0.000 0.544 247 E N -0.157 120.018 120.200 -0.043 0.000 2.085 247 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 247 E C 1.931 178.461 176.600 -0.117 0.000 0.994 247 E CA 1.355 57.711 56.400 -0.073 0.000 0.801 247 E CB -0.113 29.539 29.700 -0.079 0.000 0.743 247 E HN 0.355 nan 8.360 nan 0.000 0.453 248 K N 0.778 121.104 120.400 -0.123 0.000 2.280 248 K HA -0.044 4.276 4.320 -0.000 0.000 0.202 248 K C 2.086 178.607 176.600 -0.133 0.000 1.047 248 K CA 0.662 56.845 56.287 -0.173 0.000 0.942 248 K CB -0.252 32.180 32.500 -0.113 0.000 0.739 248 K HN 0.345 nan 8.250 nan 0.000 0.457 249 I N 1.150 121.668 120.570 -0.087 0.000 2.163 249 I HA -0.273 3.897 4.170 -0.000 0.000 0.243 249 I C 2.607 178.699 176.117 -0.041 0.000 1.085 249 I CA 1.323 62.585 61.300 -0.063 0.000 1.347 249 I CB -0.204 37.783 38.000 -0.022 0.000 1.044 249 I HN 0.324 nan 8.210 nan 0.000 0.408 250 E N 1.114 121.285 120.200 -0.049 0.000 2.110 250 E HA -0.220 4.129 4.350 -0.000 0.000 0.193 250 E C 2.368 178.942 176.600 -0.043 0.000 0.988 250 E CA 1.121 57.501 56.400 -0.034 0.000 0.804 250 E CB 0.029 29.703 29.700 -0.043 0.000 0.745 250 E HN 0.462 nan 8.360 nan 0.000 0.458 251 L N 0.453 121.608 121.223 -0.114 0.000 2.027 251 L HA -0.171 4.169 4.340 -0.000 0.000 0.206 251 L C 2.607 179.471 176.870 -0.010 0.000 1.074 251 L CA 0.936 55.688 54.840 -0.148 0.000 0.745 251 L CB -0.345 41.425 42.059 -0.481 0.000 0.898 251 L HN 0.158 nan 8.230 nan 0.000 0.433 252 I N -0.663 119.924 120.570 0.029 0.000 2.226 252 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 252 I C 2.794 179.085 176.117 0.291 0.000 1.100 252 I CA 1.222 62.633 61.300 0.185 0.000 1.374 252 I CB -0.320 37.735 38.000 0.091 0.000 1.057 252 I HN 0.184 nan 8.210 nan 0.000 0.413 253 R N 0.589 121.195 120.500 0.177 0.000 2.096 253 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 253 R C 2.381 178.776 176.300 0.159 0.000 1.127 253 R CA 1.437 57.656 56.100 0.199 0.000 0.968 253 R CB -0.636 29.736 30.300 0.120 0.000 0.861 253 R HN 0.478 nan 8.270 nan 0.000 0.440 254 G N 0.381 109.235 108.800 0.090 0.000 2.453 254 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.215 254 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.215 254 G C 1.443 176.356 174.900 0.023 0.000 1.201 254 G CA 0.638 45.767 45.100 0.048 0.000 0.784 254 G HN 0.129 nan 8.290 nan 0.000 0.545 255 V N 0.105 120.005 119.914 -0.023 0.000 2.380 255 V HA -0.138 3.982 4.120 -0.000 0.000 0.251 255 V C 2.102 177.980 176.094 -0.360 0.000 1.063 255 V CA 1.547 63.708 62.300 -0.233 0.000 1.055 255 V CB -0.464 31.130 31.823 -0.382 0.000 0.657 255 V HN 0.350 nan 8.190 nan 0.000 0.455 256 F N -0.839 119.171 119.950 0.100 0.000 2.653 256 F HA 0.324 4.851 4.527 -0.000 0.000 0.304 256 F C 0.967 176.794 175.800 0.045 0.000 1.092 256 F CA -0.526 57.516 58.000 0.070 0.000 1.279 256 F CB -0.322 38.734 39.000 0.094 0.000 1.044 256 F HN 0.170 nan 8.300 nan 0.000 0.564 257 E N 0.890 121.188 120.200 0.164 0.000 2.271 257 E HA -0.211 4.139 4.350 -0.000 0.000 0.223 257 E C -0.502 176.163 176.600 0.107 0.000 1.223 257 E CA 0.081 56.543 56.400 0.103 0.000 0.704 257 E CB -1.984 27.758 29.700 0.070 0.000 1.194 257 E HN 0.409 nan 8.360 nan 0.000 0.375 258 L N 0.000 121.303 121.223 0.133 0.000 2.949 258 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 258 L CA 0.000 54.908 54.840 0.114 0.000 0.813 258 L CB 0.000 42.156 42.059 0.162 0.000 0.961 258 L HN 0.000 nan 8.230 nan 0.000 0.502