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 1jcl_1_B DATA FIRST_RESID 0 DATA SEQUENCE HMTDLKASSL RALKLMDLTT LNDDDTDEKV IALCHQAKTP VGNTAAICIY DATA SEQUENCE PRFIPIARKT LKEQGTPEIR IATVTNFPHG NDDIDIALAE TRAAIAYGAD DATA SEQUENCE EVDVVFPYRA LMAGNEQVGF DLVKACKEAC AAANVLLKVI IETGELKDEA DATA SEQUENCE LIRKASEISI KAGADFIKTS TGKVAVNATP ESARIMMEVI RDMGVEKTVG DATA SEQUENCE FKPAGGVRTA EDAQKYLAIA DELFGADWAD ARHYRFGASS LLASLLKALG DATA SEQUENCE H 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.335 175.328 0.011 0.000 0.993 0 H CA 0.000 56.054 56.048 0.010 0.000 1.023 0 H CB 0.000 29.766 29.762 0.007 0.000 1.292 1 M N 4.077 123.326 119.600 -0.585 0.000 2.268 1 M HA 0.253 4.733 4.480 0.000 0.000 0.344 1 M C 0.428 176.365 176.300 -0.605 0.000 1.106 1 M CA -0.739 54.306 55.300 -0.425 0.000 1.010 1 M CB 1.328 33.802 32.600 -0.210 0.000 1.649 1 M HN 0.879 nan 8.290 nan 0.000 0.443 2 T N -1.233 113.160 114.554 -0.269 0.000 2.791 2 T HA 0.029 4.379 4.350 0.000 0.000 0.323 2 T C 0.789 175.433 174.700 -0.093 0.000 1.082 2 T CA -0.248 61.788 62.100 -0.106 0.000 1.084 2 T CB 0.738 69.602 68.868 -0.006 0.000 0.992 2 T HN 0.544 nan 8.240 nan 0.000 0.547 3 D N 0.185 120.569 120.400 -0.027 0.000 2.133 3 D HA -0.089 4.551 4.640 0.000 0.000 0.195 3 D C 1.867 178.159 176.300 -0.013 0.000 0.997 3 D CA 0.889 54.880 54.000 -0.015 0.000 0.840 3 D CB -0.351 40.456 40.800 0.011 0.000 0.947 3 D HN 0.453 nan 8.370 nan 0.000 0.452 4 L N 0.969 122.187 121.223 -0.008 0.000 2.093 4 L HA -0.097 4.243 4.340 0.000 0.000 0.208 4 L C 1.881 178.743 176.870 -0.013 0.000 1.085 4 L CA 1.690 56.526 54.840 -0.006 0.000 0.755 4 L CB -0.240 41.817 42.059 -0.003 0.000 0.904 4 L HN -0.132 nan 8.230 nan 0.000 0.435 5 K N -0.612 119.774 120.400 -0.023 0.000 2.026 5 K HA -0.115 4.205 4.320 0.000 0.000 0.208 5 K C 2.086 178.671 176.600 -0.025 0.000 1.048 5 K CA 1.363 57.637 56.287 -0.023 0.000 0.929 5 K CB -0.390 32.091 32.500 -0.032 0.000 0.713 5 K HN 0.462 nan 8.250 nan 0.000 0.439 6 A N 0.938 123.734 122.820 -0.040 0.000 1.902 6 A HA -0.200 4.120 4.320 0.000 0.000 0.217 6 A C 2.209 179.790 177.584 -0.006 0.000 1.181 6 A CA 2.170 54.188 52.037 -0.030 0.000 0.623 6 A CB -0.730 18.244 19.000 -0.043 0.000 0.818 6 A HN 0.316 nan 8.150 nan 0.000 0.443 7 S N -0.564 115.136 115.700 0.000 0.000 2.383 7 S HA -0.110 4.360 4.470 0.000 0.000 0.227 7 S C 2.170 176.776 174.600 0.010 0.000 1.026 7 S CA 1.843 60.054 58.200 0.019 0.000 0.981 7 S CB -0.405 62.810 63.200 0.025 0.000 0.818 7 S HN 0.544 nan 8.310 nan 0.000 0.472 8 S N 1.390 117.085 115.700 -0.008 0.000 2.368 8 S HA 0.006 4.476 4.470 0.000 0.000 0.224 8 S C 1.691 176.283 174.600 -0.014 0.000 1.029 8 S CA 1.156 59.341 58.200 -0.025 0.000 0.988 8 S CB -0.554 62.633 63.200 -0.022 0.000 0.838 8 S HN 0.483 nan 8.310 nan 0.000 0.462 9 L N 2.040 123.262 121.223 -0.001 0.000 2.046 9 L HA -0.004 4.336 4.340 0.000 0.000 0.208 9 L C 2.273 179.153 176.870 0.017 0.000 1.077 9 L CA 1.666 56.508 54.840 0.003 0.000 0.747 9 L CB -0.425 41.635 42.059 0.002 0.000 0.896 9 L HN 0.116 nan 8.230 nan 0.000 0.432 10 R N -0.813 119.704 120.500 0.029 0.000 2.073 10 R HA -0.145 4.195 4.340 0.000 0.000 0.234 10 R C 2.241 178.603 176.300 0.103 0.000 1.134 10 R CA 1.411 57.544 56.100 0.055 0.000 0.952 10 R CB -0.636 29.697 30.300 0.055 0.000 0.850 10 R HN 0.534 nan 8.270 nan 0.000 0.433 11 A N 1.258 124.141 122.820 0.104 0.000 1.902 11 A HA -0.175 4.145 4.320 0.000 0.000 0.217 11 A C 2.145 179.788 177.584 0.100 0.000 1.181 11 A CA 1.159 53.282 52.037 0.145 0.000 0.623 11 A CB -0.596 18.301 19.000 -0.172 0.000 0.818 11 A HN 0.364 nan 8.150 nan 0.000 0.443 12 L N -0.450 120.786 121.223 0.022 0.000 2.012 12 L HA -0.212 4.128 4.340 0.000 0.000 0.210 12 L C 2.216 179.113 176.870 0.044 0.000 1.073 12 L CA 2.145 56.993 54.840 0.013 0.000 0.748 12 L CB -0.265 41.788 42.059 -0.010 0.000 0.891 12 L HN 0.315 nan 8.230 nan 0.000 0.431 13 K N -0.424 120.007 120.400 0.051 0.000 2.504 13 K HA -0.018 4.302 4.320 0.000 0.000 0.195 13 K C 1.481 178.126 176.600 0.074 0.000 1.036 13 K CA 0.613 56.928 56.287 0.047 0.000 0.984 13 K CB 0.049 32.569 32.500 0.033 0.000 0.788 13 K HN 0.413 nan 8.250 nan 0.000 0.488 14 L N 0.289 121.596 121.223 0.140 0.000 2.640 14 L HA 0.247 4.587 4.340 0.000 0.000 0.230 14 L C 0.578 177.559 176.870 0.185 0.000 1.123 14 L CA -0.378 54.572 54.840 0.182 0.000 0.900 14 L CB 0.176 42.409 42.059 0.291 0.000 1.146 14 L HN 0.186 nan 8.230 nan 0.000 0.484 15 M N 0.695 120.383 119.600 0.147 0.000 2.233 15 M HA 0.128 4.608 4.480 0.000 0.000 0.350 15 M C -0.844 175.466 176.300 0.018 0.000 1.176 15 M CA 0.006 55.377 55.300 0.119 0.000 1.150 15 M CB 0.815 33.455 32.600 0.067 0.000 1.530 15 M HN -0.083 nan 8.290 nan 0.000 0.459 16 D N 5.273 125.659 120.400 -0.023 0.000 2.479 16 D HA 0.227 4.867 4.640 0.000 0.000 0.218 16 D C -0.743 175.511 176.300 -0.077 0.000 1.131 16 D CA -0.249 53.698 54.000 -0.089 0.000 0.916 16 D CB 0.346 41.050 40.800 -0.160 0.000 1.022 16 D HN 0.392 nan 8.370 nan 0.000 0.515 17 L N 2.493 123.676 121.223 -0.067 0.000 2.418 17 L HA 0.229 4.569 4.340 0.000 0.000 0.274 17 L C -0.172 176.639 176.870 -0.099 0.000 1.135 17 L CA 0.633 55.432 54.840 -0.068 0.000 0.870 17 L CB 0.394 42.419 42.059 -0.058 0.000 1.154 17 L HN 0.125 nan 8.230 nan 0.000 0.462 18 T N 3.528 118.020 114.554 -0.104 0.000 2.856 18 T HA 0.526 4.876 4.350 0.000 0.000 0.283 18 T C -0.469 174.146 174.700 -0.141 0.000 1.008 18 T CA -0.494 61.521 62.100 -0.141 0.000 0.997 18 T CB 1.507 70.291 68.868 -0.140 0.000 0.992 18 T HN 0.671 nan 8.240 nan 0.000 0.454 19 T N 2.968 117.412 114.554 -0.183 0.000 2.937 19 T HA 0.606 4.956 4.350 0.000 0.000 0.297 19 T C -1.368 173.182 174.700 -0.249 0.000 0.991 19 T CA -0.577 61.418 62.100 -0.175 0.000 0.990 19 T CB 0.149 68.916 68.868 -0.168 0.000 0.991 19 T HN 0.452 nan 8.240 nan 0.000 0.440 20 L N 5.973 127.064 121.223 -0.221 0.000 2.502 20 L HA 0.523 4.863 4.340 0.000 0.000 0.249 20 L C -0.336 176.560 176.870 0.043 0.000 1.446 20 L CA -0.704 53.920 54.840 -0.361 0.000 0.887 20 L CB 0.563 42.298 42.059 -0.540 0.000 1.126 20 L HN 0.504 nan 8.230 nan 0.000 0.509 21 N N -0.315 118.492 118.700 0.179 0.000 2.380 21 N HA 0.262 5.002 4.740 0.000 0.000 0.290 21 N C -0.027 175.636 175.510 0.254 0.000 1.236 21 N CA -0.683 52.485 53.050 0.198 0.000 0.780 21 N CB 2.274 40.810 38.487 0.081 0.000 1.438 21 N HN 0.131 nan 8.380 nan 0.000 0.491 22 D N 0.178 120.677 120.400 0.165 0.000 2.178 22 D HA -0.126 4.514 4.640 0.000 0.000 0.201 22 D C 0.447 176.803 176.300 0.094 0.000 0.980 22 D CA 1.427 55.495 54.000 0.114 0.000 0.842 22 D CB 0.018 40.864 40.800 0.076 0.000 0.948 22 D HN 0.593 nan 8.370 nan 0.000 0.472 23 D N -0.201 120.246 120.400 0.077 0.000 2.427 23 D HA 0.003 4.643 4.640 0.000 0.000 0.224 23 D C -0.254 176.071 176.300 0.042 0.000 1.157 23 D CA -0.386 53.647 54.000 0.055 0.000 0.828 23 D CB -0.303 40.516 40.800 0.031 0.000 0.974 23 D HN -0.143 nan 8.370 nan 0.000 0.498 24 D N 0.993 121.430 120.400 0.061 0.000 2.423 24 D HA 0.244 4.884 4.640 0.000 0.000 0.238 24 D C 0.805 177.079 176.300 -0.043 0.000 1.142 24 D CA 0.649 54.611 54.000 -0.064 0.000 0.884 24 D CB 1.148 41.879 40.800 -0.115 0.000 1.199 24 D HN 0.337 nan 8.370 nan 0.000 0.438 25 T N -2.019 112.394 114.554 -0.235 0.000 2.841 25 T HA 0.258 4.608 4.350 0.000 0.000 0.296 25 T C 0.559 175.102 174.700 -0.261 0.000 1.166 25 T CA -0.832 61.213 62.100 -0.091 0.000 1.007 25 T CB 1.498 70.357 68.868 -0.015 0.000 1.253 25 T HN -0.050 nan 8.240 nan 0.000 0.511 26 D N 0.650 121.056 120.400 0.009 0.000 2.133 26 D HA -0.088 4.552 4.640 0.000 0.000 0.195 26 D C 1.775 178.016 176.300 -0.098 0.000 0.997 26 D CA 1.642 55.640 54.000 -0.004 0.000 0.840 26 D CB -0.129 40.721 40.800 0.083 0.000 0.947 26 D HN 0.765 nan 8.370 nan 0.000 0.452 27 E N 0.603 120.760 120.200 -0.072 0.000 2.085 27 E HA -0.144 4.207 4.350 0.000 0.000 0.194 27 E C 2.019 178.547 176.600 -0.119 0.000 0.994 27 E CA 1.016 57.371 56.400 -0.074 0.000 0.801 27 E CB -0.026 29.651 29.700 -0.039 0.000 0.743 27 E HN 0.257 nan 8.360 nan 0.000 0.453 28 K N 0.059 120.365 120.400 -0.158 0.000 2.057 28 K HA -0.080 4.240 4.320 0.000 0.000 0.206 28 K C 2.077 178.539 176.600 -0.231 0.000 1.050 28 K CA 1.099 57.279 56.287 -0.179 0.000 0.935 28 K CB -0.069 32.319 32.500 -0.186 0.000 0.715 28 K HN -0.025 nan 8.250 nan 0.000 0.439 29 V N 1.475 121.199 119.914 -0.316 0.000 2.379 29 V HA -0.198 3.922 4.120 0.000 0.000 0.245 29 V C 2.088 178.036 176.094 -0.242 0.000 1.044 29 V CA 1.445 63.561 62.300 -0.307 0.000 1.036 29 V CB -0.343 31.245 31.823 -0.391 0.000 0.664 29 V HN 0.261 nan 8.190 nan 0.000 0.453 30 I N 0.607 121.037 120.570 -0.234 0.000 2.163 30 I HA -0.272 3.898 4.170 0.000 0.000 0.243 30 I C 2.677 178.514 176.117 -0.466 0.000 1.085 30 I CA 1.609 62.713 61.300 -0.327 0.000 1.347 30 I CB -0.574 37.288 38.000 -0.229 0.000 1.044 30 I HN 0.294 nan 8.210 nan 0.000 0.408 31 A N 0.530 123.199 122.820 -0.252 0.000 1.908 31 A HA -0.230 4.091 4.320 0.000 0.000 0.218 31 A C 2.283 179.790 177.584 -0.128 0.000 1.181 31 A CA 1.610 53.565 52.037 -0.137 0.000 0.627 31 A CB -0.847 18.117 19.000 -0.061 0.000 0.818 31 A HN 0.395 nan 8.150 nan 0.000 0.445 32 L N -0.356 120.775 121.223 -0.154 0.000 2.046 32 L HA -0.204 4.136 4.340 0.000 0.000 0.208 32 L C 2.545 179.346 176.870 -0.115 0.000 1.077 32 L CA 2.237 57.003 54.840 -0.123 0.000 0.747 32 L CB -0.567 41.406 42.059 -0.144 0.000 0.896 32 L HN 0.487 nan 8.230 nan 0.000 0.432 33 C N -0.793 118.401 119.300 -0.176 0.000 2.413 33 C HA -0.178 4.282 4.460 0.000 0.000 0.276 33 C C 2.639 177.602 174.990 -0.046 0.000 1.248 33 C CA 0.677 59.611 59.018 -0.141 0.000 1.742 33 C CB -1.452 26.170 27.740 -0.197 0.000 2.017 33 C HN 0.615 nan 8.230 nan 0.000 0.481 34 H N 0.497 119.542 119.070 -0.041 0.000 2.387 34 H HA -0.101 4.455 4.556 0.000 0.000 0.299 34 H C 2.270 177.576 175.328 -0.036 0.000 1.090 34 H CA 1.328 57.355 56.048 -0.035 0.000 1.332 34 H CB -0.701 29.042 29.762 -0.032 0.000 1.386 34 H HN 0.638 nan 8.280 nan 0.000 0.516 35 Q N -0.079 119.765 119.800 0.074 0.000 2.226 35 Q HA -0.010 4.331 4.340 0.000 0.000 0.204 35 Q C 2.332 178.333 176.000 0.003 0.000 0.975 35 Q CA 0.956 56.773 55.803 0.023 0.000 0.866 35 Q CB 0.046 28.781 28.738 -0.005 0.000 0.915 35 Q HN 0.426 nan 8.270 nan 0.000 0.440 36 A N 1.129 123.946 122.820 -0.004 0.000 2.067 36 A HA -0.103 4.217 4.320 0.000 0.000 0.219 36 A C 1.187 178.766 177.584 -0.009 0.000 1.158 36 A CA 0.558 52.586 52.037 -0.015 0.000 0.661 36 A CB -0.060 18.923 19.000 -0.027 0.000 0.801 36 A HN 0.042 nan 8.150 nan 0.000 0.452 37 K N 1.896 122.300 120.400 0.006 0.000 2.206 37 K HA 0.216 4.536 4.320 0.000 0.000 0.268 37 K C -0.122 176.469 176.600 -0.016 0.000 1.111 37 K CA 0.121 56.407 56.287 -0.002 0.000 0.955 37 K CB 0.011 32.520 32.500 0.014 0.000 1.406 37 K HN 0.411 nan 8.250 nan 0.000 0.427 38 T N 0.228 114.761 114.554 -0.033 0.000 2.936 38 T HA 0.389 4.739 4.350 0.000 0.000 0.282 38 T C -1.788 172.861 174.700 -0.086 0.000 1.003 38 T CA -1.839 60.229 62.100 -0.053 0.000 1.005 38 T CB 1.329 70.163 68.868 -0.057 0.000 1.097 38 T HN 0.220 nan 8.240 nan 0.000 0.532 39 P HA 0.057 nan 4.420 nan 0.000 0.230 39 P C 1.175 178.327 177.300 -0.246 0.000 1.158 39 P CA 0.440 63.430 63.100 -0.183 0.000 0.769 39 P CB -0.150 31.408 31.700 -0.236 0.000 0.807 40 V N -5.680 114.091 119.914 -0.239 0.000 3.528 40 V HA 0.677 4.797 4.120 0.000 0.000 0.294 40 V C 0.610 176.648 176.094 -0.094 0.000 1.404 40 V CA 0.356 62.543 62.300 -0.188 0.000 1.065 40 V CB -0.180 31.525 31.823 -0.197 0.000 0.904 40 V HN 0.191 nan 8.190 nan 0.000 0.435 41 G N 0.247 109.001 108.800 -0.077 0.000 2.361 41 G HA2 0.053 4.013 3.960 0.000 0.000 0.331 41 G HA3 0.053 4.013 3.960 0.000 0.000 0.331 41 G C -1.519 173.360 174.900 -0.036 0.000 1.324 41 G CA -0.573 44.500 45.100 -0.045 0.000 0.984 41 G HN 0.430 nan 8.290 nan 0.000 0.586 42 N N -0.018 118.668 118.700 -0.023 0.000 2.492 42 N HA 0.622 5.362 4.740 0.000 0.000 0.289 42 N C 0.682 176.185 175.510 -0.011 0.000 1.133 42 N CA -0.186 52.854 53.050 -0.017 0.000 0.961 42 N CB 1.519 39.997 38.487 -0.014 0.000 1.186 42 N HN 0.868 nan 8.380 nan 0.000 0.493 43 T N -1.615 112.931 114.554 -0.012 0.000 2.802 43 T HA 0.180 4.531 4.350 0.000 0.000 0.305 43 T C 1.328 176.022 174.700 -0.009 0.000 1.053 43 T CA -0.495 61.601 62.100 -0.006 0.000 1.058 43 T CB 0.934 69.794 68.868 -0.014 0.000 0.988 43 T HN 0.540 nan 8.240 nan 0.000 0.539 44 A N 1.383 124.201 122.820 -0.003 0.000 1.930 44 A HA 0.497 4.817 4.320 0.000 0.000 0.217 44 A C 1.356 178.917 177.584 -0.038 0.000 1.175 44 A CA 1.119 53.148 52.037 -0.014 0.000 0.627 44 A CB -0.903 18.092 19.000 -0.009 0.000 0.815 44 A HN 1.628 nan 8.150 nan 0.000 0.443 45 A N -1.617 121.172 122.820 -0.051 0.000 2.581 45 A HA 0.625 4.945 4.320 0.000 0.000 0.290 45 A C -0.663 176.875 177.584 -0.077 0.000 1.119 45 A CA -0.147 51.846 52.037 -0.073 0.000 0.670 45 A CB 0.213 19.149 19.000 -0.107 0.000 1.280 45 A HN 0.888 nan 8.150 nan 0.000 0.425 46 I N -2.415 118.101 120.570 -0.089 0.000 2.910 46 I HA 0.860 5.030 4.170 0.000 0.000 0.310 46 I C -0.525 175.514 176.117 -0.131 0.000 1.043 46 I CA -0.883 60.355 61.300 -0.104 0.000 1.053 46 I CB 1.889 39.830 38.000 -0.099 0.000 1.242 46 I HN 0.717 nan 8.210 nan 0.000 0.452 47 C N 6.489 125.696 119.300 -0.156 0.000 2.446 47 C HA 0.822 5.283 4.460 0.000 0.000 0.329 47 C C -0.393 174.457 174.990 -0.233 0.000 1.166 47 C CA -0.364 58.535 59.018 -0.199 0.000 1.341 47 C CB -0.030 27.574 27.740 -0.226 0.000 1.970 47 C HN 0.818 nan 8.230 nan 0.000 0.452 48 I N 2.090 122.524 120.570 -0.227 0.000 3.095 48 I HA 0.543 4.713 4.170 0.000 0.000 0.310 48 I C -1.281 174.732 176.117 -0.174 0.000 1.196 48 I CA -1.105 60.078 61.300 -0.196 0.000 0.985 48 I CB 1.586 39.542 38.000 -0.073 0.000 1.250 48 I HN 0.580 nan 8.210 nan 0.000 0.446 49 Y N 2.016 122.338 120.300 0.036 0.000 2.457 49 Y HA 0.169 4.719 4.550 0.000 0.000 0.341 49 Y C -1.485 174.337 175.900 -0.131 0.000 1.240 49 Y CA -0.754 57.330 58.100 -0.027 0.000 1.437 49 Y CB 0.365 38.857 38.460 0.054 0.000 1.328 49 Y HN 0.444 nan 8.280 nan 0.000 0.588 50 P HA -0.233 nan 4.420 nan 0.000 0.216 50 P C 1.057 177.809 177.300 -0.914 0.000 1.150 50 P CA 1.990 64.900 63.100 -0.317 0.000 0.837 50 P CB 0.022 31.670 31.700 -0.087 0.000 0.786 51 R N -0.951 119.043 120.500 -0.845 0.000 2.193 51 R HA -0.056 4.284 4.340 0.000 0.000 0.229 51 R C 1.436 177.249 176.300 -0.812 0.000 1.110 51 R CA 1.345 56.839 56.100 -1.009 0.000 0.988 51 R CB -1.439 28.432 30.300 -0.715 0.000 0.871 51 R HN 0.201 nan 8.270 nan 0.000 0.458 52 F N 0.755 120.530 119.950 -0.291 0.000 2.765 52 F HA 0.265 4.792 4.527 -0.000 0.000 0.302 52 F C 1.815 177.507 175.800 -0.181 0.000 1.111 52 F CA -0.283 57.609 58.000 -0.180 0.000 1.359 52 F CB 0.059 38.991 39.000 -0.114 0.000 1.097 52 F HN -0.128 nan 8.300 nan 0.000 0.577 53 I N 1.021 121.506 120.570 -0.142 0.000 2.163 53 I HA -0.214 3.956 4.170 0.000 0.000 0.243 53 I C -0.496 175.609 176.117 -0.019 0.000 1.085 53 I CA 1.428 62.682 61.300 -0.077 0.000 1.347 53 I CB -1.524 36.421 38.000 -0.091 0.000 1.044 53 I HN 0.027 nan 8.210 nan 0.000 0.408 54 P HA -0.180 nan 4.420 nan 0.000 0.215 54 P C 1.844 179.160 177.300 0.026 0.000 1.153 54 P CA 1.310 64.431 63.100 0.036 0.000 0.853 54 P CB 0.041 31.783 31.700 0.070 0.000 0.788 55 I N -0.459 120.130 120.570 0.032 0.000 2.394 55 I HA -0.136 4.034 4.170 0.000 0.000 0.251 55 I C 1.998 178.117 176.117 0.004 0.000 1.136 55 I CA 1.028 62.346 61.300 0.030 0.000 1.425 55 I CB -1.082 36.952 38.000 0.056 0.000 1.079 55 I HN -0.179 nan 8.210 nan 0.000 0.425 56 A N 0.253 123.074 122.820 0.001 0.000 1.902 56 A HA -0.236 4.084 4.320 0.000 0.000 0.217 56 A C 2.449 180.018 177.584 -0.025 0.000 1.181 56 A CA 1.837 53.855 52.037 -0.032 0.000 0.623 56 A CB -0.647 18.331 19.000 -0.035 0.000 0.818 56 A HN 0.405 nan 8.150 nan 0.000 0.443 57 R N 0.389 120.883 120.500 -0.010 0.000 2.091 57 R HA -0.144 4.196 4.340 0.000 0.000 0.238 57 R C 2.152 178.452 176.300 -0.001 0.000 1.136 57 R CA 2.245 58.342 56.100 -0.005 0.000 0.959 57 R CB -0.462 29.840 30.300 0.005 0.000 0.856 57 R HN 0.566 nan 8.270 nan 0.000 0.437 58 K N -0.999 119.403 120.400 0.004 0.000 2.063 58 K HA -0.121 4.199 4.320 0.000 0.000 0.208 58 K C 1.610 178.215 176.600 0.009 0.000 1.048 58 K CA 1.999 58.291 56.287 0.008 0.000 0.928 58 K CB -0.162 32.345 32.500 0.013 0.000 0.713 58 K HN 0.241 nan 8.250 nan 0.000 0.442 59 T N 1.809 116.360 114.554 -0.005 0.000 2.777 59 T HA -0.086 4.265 4.350 0.000 0.000 0.266 59 T C 1.808 176.517 174.700 0.016 0.000 1.040 59 T CA 1.280 63.377 62.100 -0.004 0.000 1.141 59 T CB -0.134 68.684 68.868 -0.083 0.000 0.868 59 T HN 0.157 nan 8.240 nan 0.000 0.444 60 L N 0.747 121.967 121.223 -0.004 0.000 2.083 60 L HA -0.104 4.236 4.340 0.000 0.000 0.209 60 L C 2.704 179.582 176.870 0.014 0.000 1.083 60 L CA 1.357 56.200 54.840 0.005 0.000 0.752 60 L CB -0.469 41.583 42.059 -0.012 0.000 0.899 60 L HN 0.222 nan 8.230 nan 0.000 0.433 61 K N 0.083 120.489 120.400 0.011 0.000 2.025 61 K HA -0.171 4.149 4.320 0.000 0.000 0.207 61 K C 1.995 178.605 176.600 0.017 0.000 1.049 61 K CA 1.177 57.471 56.287 0.011 0.000 0.933 61 K CB 0.079 32.584 32.500 0.009 0.000 0.714 61 K HN 0.222 nan 8.250 nan 0.000 0.438 62 E N 0.662 120.878 120.200 0.026 0.000 2.204 62 E HA -0.184 4.167 4.350 0.000 0.000 0.194 62 E C 1.647 178.266 176.600 0.032 0.000 0.989 62 E CA 1.037 57.455 56.400 0.030 0.000 0.824 62 E CB 0.164 29.887 29.700 0.039 0.000 0.756 62 E HN 0.599 nan 8.360 nan 0.000 0.477 63 Q N -0.571 119.257 119.800 0.047 0.000 2.365 63 Q HA 0.160 4.500 4.340 0.000 0.000 0.203 63 Q C 0.844 176.855 176.000 0.017 0.000 0.929 63 Q CA 0.630 56.456 55.803 0.037 0.000 0.948 63 Q CB 0.306 29.092 28.738 0.079 0.000 1.043 63 Q HN 0.113 nan 8.270 nan 0.000 0.505 64 G N 1.320 110.128 108.800 0.013 0.000 2.147 64 G HA2 -0.288 3.672 3.960 0.000 0.000 0.244 64 G HA3 -0.288 3.672 3.960 0.000 0.000 0.244 64 G C 0.280 175.182 174.900 0.004 0.000 1.005 64 G CA 0.554 45.657 45.100 0.005 0.000 0.713 64 G HN 0.634 nan 8.290 nan 0.000 0.515 65 T N -2.288 112.270 114.554 0.007 0.000 3.532 65 T HA 0.634 4.984 4.350 0.000 0.000 0.241 65 T C -0.981 173.718 174.700 -0.002 0.000 1.238 65 T CA -0.544 61.556 62.100 0.001 0.000 1.405 65 T CB 1.929 70.799 68.868 0.003 0.000 0.971 65 T HN 0.110 nan 8.240 nan 0.000 0.640 66 P HA -0.069 nan 4.420 nan 0.000 0.230 66 P C 1.296 178.591 177.300 -0.008 0.000 1.158 66 P CA 0.769 63.867 63.100 -0.004 0.000 0.769 66 P CB 0.321 32.019 31.700 -0.002 0.000 0.807 67 E N 0.574 120.769 120.200 -0.009 0.000 2.427 67 E HA -0.041 4.309 4.350 0.000 0.000 0.196 67 E C 0.806 177.397 176.600 -0.016 0.000 1.028 67 E CA -0.024 56.369 56.400 -0.011 0.000 0.864 67 E CB -0.846 28.849 29.700 -0.009 0.000 0.813 67 E HN 0.322 nan 8.360 nan 0.000 0.514 68 I N 3.456 124.016 120.570 -0.017 0.000 2.587 68 I HA 0.021 4.191 4.170 0.000 0.000 0.284 68 I C 0.765 176.862 176.117 -0.033 0.000 1.134 68 I CA -0.214 61.070 61.300 -0.025 0.000 1.410 68 I CB 0.369 38.354 38.000 -0.025 0.000 1.392 68 I HN -0.203 nan 8.210 nan 0.000 0.545 69 R N 6.748 127.223 120.500 -0.042 0.000 2.615 69 R HA 0.509 4.849 4.340 0.000 0.000 0.270 69 R C -0.407 175.856 176.300 -0.062 0.000 1.081 69 R CA -0.580 55.490 56.100 -0.050 0.000 1.154 69 R CB 0.685 30.950 30.300 -0.059 0.000 1.063 69 R HN 0.537 nan 8.270 nan 0.000 0.519 70 I N 1.575 122.109 120.570 -0.060 0.000 2.354 70 I HA 0.332 4.502 4.170 0.000 0.000 0.286 70 I C 0.189 176.256 176.117 -0.084 0.000 1.007 70 I CA -0.639 60.620 61.300 -0.069 0.000 1.167 70 I CB 1.667 39.637 38.000 -0.050 0.000 1.320 70 I HN 0.494 nan 8.210 nan 0.000 0.458 71 A N 4.596 127.348 122.820 -0.114 0.000 2.294 71 A HA 0.889 5.209 4.320 0.000 0.000 0.330 71 A C -0.184 177.313 177.584 -0.146 0.000 1.133 71 A CA -0.355 51.599 52.037 -0.138 0.000 0.836 71 A CB 1.833 20.723 19.000 -0.183 0.000 1.190 71 A HN 0.607 nan 8.150 nan 0.000 0.492 72 T N -1.273 113.192 114.554 -0.148 0.000 2.681 72 T HA 0.630 4.981 4.350 0.000 0.000 0.296 72 T C -1.327 173.256 174.700 -0.196 0.000 1.157 72 T CA 0.316 62.314 62.100 -0.169 0.000 1.025 72 T CB 1.207 70.017 68.868 -0.098 0.000 1.441 72 T HN 1.763 nan 8.240 nan 0.000 0.504 73 V N 0.673 120.453 119.914 -0.224 0.000 2.823 73 V HA 0.995 5.116 4.120 0.000 0.000 0.312 73 V C -0.394 175.681 176.094 -0.032 0.000 1.072 73 V CA -0.437 61.719 62.300 -0.239 0.000 0.937 73 V CB 1.181 32.550 31.823 -0.757 0.000 1.013 73 V HN 1.213 nan 8.190 nan 0.000 0.430 74 T N -0.697 113.899 114.554 0.069 0.000 2.883 74 T HA 0.590 4.940 4.350 0.000 0.000 0.296 74 T C 0.101 174.918 174.700 0.194 0.000 1.117 74 T CA -0.045 62.132 62.100 0.129 0.000 1.006 74 T CB 1.457 70.373 68.868 0.080 0.000 1.191 74 T HN 1.583 nan 8.240 nan 0.000 0.508 75 N N -0.650 118.149 118.700 0.165 0.000 2.708 75 N HA -0.178 4.562 4.740 0.000 0.000 0.249 75 N C -0.994 174.642 175.510 0.211 0.000 1.097 75 N CA 0.675 53.816 53.050 0.151 0.000 0.710 75 N CB -1.575 36.974 38.487 0.104 0.000 1.032 75 N HN 0.702 nan 8.380 nan 0.000 0.551 76 F N 0.172 120.168 119.950 0.076 0.000 2.508 76 F HA 0.635 5.162 4.527 0.000 0.000 0.325 76 F C -1.450 174.371 175.800 0.036 0.000 1.090 76 F CA -1.720 56.323 58.000 0.071 0.000 0.945 76 F CB 1.556 40.614 39.000 0.097 0.000 1.156 76 F HN -0.093 nan 8.300 nan 0.000 0.463 77 P HA 0.035 nan 4.420 nan 0.000 0.255 77 P C 0.749 177.787 177.300 -0.436 0.000 1.248 77 P CA 0.762 63.212 63.100 -1.083 0.000 0.807 77 P CB 0.088 31.080 31.700 -1.180 0.000 1.150 78 H N 0.566 119.580 119.070 -0.093 0.000 2.529 78 H HA 0.121 4.677 4.556 0.000 0.000 0.277 78 H C 1.403 176.704 175.328 -0.046 0.000 0.999 78 H CA 1.143 57.170 56.048 -0.036 0.000 1.256 78 H CB -0.455 29.282 29.762 -0.042 0.000 1.402 78 H HN 0.208 nan 8.280 nan 0.000 0.566 79 G N 2.054 110.910 108.800 0.092 0.000 2.295 79 G HA2 -0.288 3.672 3.960 0.000 0.000 0.287 79 G HA3 -0.288 3.672 3.960 0.000 0.000 0.287 79 G C -0.047 174.786 174.900 -0.112 0.000 1.055 79 G CA 0.220 45.328 45.100 0.015 0.000 0.922 79 G HN 0.299 nan 8.290 nan 0.000 0.503 80 N N 0.483 119.156 118.700 -0.044 0.000 2.326 80 N HA 0.312 5.053 4.740 0.000 0.000 0.239 80 N C 0.989 176.445 175.510 -0.091 0.000 1.301 80 N CA 0.299 53.302 53.050 -0.078 0.000 0.909 80 N CB 0.471 38.937 38.487 -0.035 0.000 1.156 80 N HN 0.496 nan 8.380 nan 0.000 0.462 81 D N -1.786 118.557 120.400 -0.096 0.000 2.427 81 D HA -0.016 4.624 4.640 0.000 0.000 0.224 81 D C -0.532 175.728 176.300 -0.067 0.000 1.157 81 D CA -0.205 53.736 54.000 -0.098 0.000 0.828 81 D CB -0.340 40.399 40.800 -0.102 0.000 0.974 81 D HN 0.232 nan 8.370 nan 0.000 0.498 82 D N 1.083 121.454 120.400 -0.050 0.000 2.411 82 D HA 0.129 4.769 4.640 0.000 0.000 0.225 82 D C 1.300 177.583 176.300 -0.029 0.000 1.156 82 D CA -0.423 53.557 54.000 -0.034 0.000 0.874 82 D CB 0.648 41.433 40.800 -0.024 0.000 1.034 82 D HN 0.088 nan 8.370 nan 0.000 0.502 83 I N 2.396 122.947 120.570 -0.031 0.000 2.286 83 I HA -0.235 3.935 4.170 0.000 0.000 0.248 83 I C 1.588 177.694 176.117 -0.017 0.000 1.115 83 I CA 0.648 61.931 61.300 -0.028 0.000 1.392 83 I CB 0.085 38.068 38.000 -0.027 0.000 1.065 83 I HN 0.300 nan 8.210 nan 0.000 0.418 84 D N 1.095 121.486 120.400 -0.014 0.000 2.117 84 D HA -0.145 4.495 4.640 0.000 0.000 0.197 84 D C 2.266 178.562 176.300 -0.007 0.000 0.987 84 D CA 1.392 55.386 54.000 -0.010 0.000 0.829 84 D CB -0.137 40.657 40.800 -0.010 0.000 0.961 84 D HN 0.353 nan 8.370 nan 0.000 0.460 85 I N 1.043 121.610 120.570 -0.005 0.000 2.202 85 I HA -0.219 3.952 4.170 0.000 0.000 0.242 85 I C 2.502 178.626 176.117 0.011 0.000 1.091 85 I CA 0.911 62.214 61.300 0.003 0.000 1.368 85 I CB -0.238 37.766 38.000 0.005 0.000 1.058 85 I HN -0.083 nan 8.210 nan 0.000 0.410 86 A N 0.717 123.542 122.820 0.009 0.000 1.908 86 A HA -0.228 4.092 4.320 0.000 0.000 0.218 86 A C 2.246 179.838 177.584 0.014 0.000 1.181 86 A CA 1.594 53.642 52.037 0.018 0.000 0.627 86 A CB -0.766 18.238 19.000 0.007 0.000 0.818 86 A HN 0.386 nan 8.150 nan 0.000 0.445 87 L N -0.394 120.830 121.223 0.002 0.000 2.056 87 L HA 0.019 4.359 4.340 0.000 0.000 0.207 87 L C 2.675 179.546 176.870 0.001 0.000 1.078 87 L CA 2.080 56.920 54.840 -0.001 0.000 0.749 87 L CB -0.836 41.218 42.059 -0.008 0.000 0.901 87 L HN 0.331 nan 8.230 nan 0.000 0.433 88 A N -0.733 122.087 122.820 0.000 0.000 1.902 88 A HA -0.234 4.087 4.320 0.000 0.000 0.217 88 A C 2.162 179.749 177.584 0.006 0.000 1.181 88 A CA 1.881 53.916 52.037 -0.003 0.000 0.623 88 A CB -0.638 18.358 19.000 -0.006 0.000 0.818 88 A HN 0.612 nan 8.150 nan 0.000 0.443 89 E N -0.934 119.279 120.200 0.021 0.000 2.110 89 E HA -0.125 4.225 4.350 0.000 0.000 0.193 89 E C 2.046 178.674 176.600 0.046 0.000 0.988 89 E CA 1.530 57.955 56.400 0.042 0.000 0.804 89 E CB -0.298 29.437 29.700 0.058 0.000 0.745 89 E HN 0.608 nan 8.360 nan 0.000 0.458 90 T N 0.837 115.410 114.554 0.032 0.000 2.777 90 T HA -0.110 4.240 4.350 0.000 0.000 0.266 90 T C 1.804 176.515 174.700 0.018 0.000 1.040 90 T CA 0.930 63.046 62.100 0.027 0.000 1.141 90 T CB -0.108 68.770 68.868 0.017 0.000 0.868 90 T HN 0.119 nan 8.240 nan 0.000 0.444 91 R N 0.974 121.476 120.500 0.004 0.000 2.096 91 R HA 0.013 4.353 4.340 0.000 0.000 0.235 91 R C 2.796 179.083 176.300 -0.022 0.000 1.127 91 R CA 1.290 57.384 56.100 -0.011 0.000 0.968 91 R CB -0.457 29.831 30.300 -0.020 0.000 0.861 91 R HN 0.359 nan 8.270 nan 0.000 0.440 92 A N 1.294 124.102 122.820 -0.021 0.000 1.898 92 A HA -0.086 4.234 4.320 0.000 0.000 0.216 92 A C 2.391 179.997 177.584 0.037 0.000 1.181 92 A CA 1.563 53.563 52.037 -0.062 0.000 0.620 92 A CB -0.589 18.386 19.000 -0.042 0.000 0.819 92 A HN 0.387 nan 8.150 nan 0.000 0.442 93 A N 0.104 123.002 122.820 0.130 0.000 1.908 93 A HA -0.135 4.186 4.320 0.000 0.000 0.218 93 A C 2.115 179.773 177.584 0.124 0.000 1.181 93 A CA 1.627 53.775 52.037 0.185 0.000 0.627 93 A CB -0.660 18.396 19.000 0.094 0.000 0.818 93 A HN 0.508 nan 8.150 nan 0.000 0.445 94 I N -0.275 120.327 120.570 0.053 0.000 2.163 94 I HA -0.308 3.863 4.170 0.000 0.000 0.243 94 I C 2.963 179.093 176.117 0.021 0.000 1.085 94 I CA 1.213 62.529 61.300 0.027 0.000 1.347 94 I CB -0.337 37.667 38.000 0.006 0.000 1.044 94 I HN 0.361 nan 8.210 nan 0.000 0.408 95 A N -0.158 122.652 122.820 -0.017 0.000 1.930 95 A HA -0.222 4.098 4.320 0.000 0.000 0.217 95 A C 2.173 179.732 177.584 -0.042 0.000 1.175 95 A CA 1.327 53.325 52.037 -0.065 0.000 0.627 95 A CB -1.054 17.860 19.000 -0.142 0.000 0.815 95 A HN 0.454 nan 8.150 nan 0.000 0.443 96 Y N -0.949 119.337 120.300 -0.024 0.000 2.333 96 Y HA 0.081 4.631 4.550 -0.000 0.000 0.290 96 Y C 1.931 177.819 175.900 -0.020 0.000 1.144 96 Y CA 1.063 59.148 58.100 -0.025 0.000 1.228 96 Y CB 0.125 38.567 38.460 -0.029 0.000 0.985 96 Y HN 0.505 nan 8.280 nan 0.000 0.542 97 G N -0.821 108.062 108.800 0.140 0.000 2.147 97 G HA2 -0.055 3.905 3.960 0.000 0.000 0.128 97 G HA3 -0.055 3.905 3.960 0.000 0.000 0.128 97 G C -0.057 174.870 174.900 0.045 0.000 1.026 97 G CA -0.460 44.682 45.100 0.069 0.000 0.693 97 G HN 0.504 nan 8.290 nan 0.000 0.499 98 A N 0.122 122.972 122.820 0.049 0.000 2.531 98 A HA 0.490 4.810 4.320 0.000 0.000 0.236 98 A C 1.236 178.817 177.584 -0.005 0.000 1.062 98 A CA 0.989 53.032 52.037 0.010 0.000 0.760 98 A CB 0.335 19.340 19.000 0.008 0.000 0.995 98 A HN 0.213 nan 8.150 nan 0.000 0.501 99 D N 0.696 121.082 120.400 -0.024 0.000 2.249 99 D HA 0.051 4.691 4.640 0.000 0.000 0.205 99 D C 0.141 176.418 176.300 -0.038 0.000 0.962 99 D CA 1.191 55.174 54.000 -0.029 0.000 0.860 99 D CB 0.357 41.135 40.800 -0.037 0.000 0.955 99 D HN 0.781 nan 8.370 nan 0.000 0.505 100 E N -0.216 119.950 120.200 -0.056 0.000 2.366 100 E HA 0.485 4.835 4.350 0.000 0.000 0.278 100 E C -1.301 175.254 176.600 -0.075 0.000 0.923 100 E CA -0.636 55.720 56.400 -0.074 0.000 0.761 100 E CB 3.362 32.985 29.700 -0.128 0.000 1.231 100 E HN -0.278 nan 8.360 nan 0.000 0.443 101 V N 1.923 121.799 119.914 -0.063 0.000 2.531 101 V HA 0.276 4.396 4.120 0.000 0.000 0.301 101 V C -1.239 174.819 176.094 -0.060 0.000 1.034 101 V CA -0.878 61.390 62.300 -0.052 0.000 0.865 101 V CB 1.911 33.724 31.823 -0.016 0.000 0.995 101 V HN 0.622 nan 8.190 nan 0.000 0.424 102 D N 3.337 123.690 120.400 -0.077 0.000 2.454 102 D HA 0.387 5.027 4.640 0.000 0.000 0.225 102 D C -0.380 175.932 176.300 0.021 0.000 1.081 102 D CA 0.062 54.028 54.000 -0.057 0.000 0.864 102 D CB 1.852 42.582 40.800 -0.117 0.000 1.040 102 D HN 0.284 nan 8.370 nan 0.000 0.517 103 V N 2.970 122.922 119.914 0.064 0.000 2.539 103 V HA 0.327 4.447 4.120 0.000 0.000 0.292 103 V C -0.324 175.872 176.094 0.171 0.000 1.045 103 V CA -0.565 61.802 62.300 0.113 0.000 0.945 103 V CB 1.745 33.618 31.823 0.083 0.000 0.993 103 V HN 0.264 nan 8.190 nan 0.000 0.464 104 V N 7.497 127.538 119.914 0.212 0.000 2.455 104 V HA 0.222 4.342 4.120 0.000 0.000 0.273 104 V C 0.158 176.399 176.094 0.244 0.000 1.045 104 V CA -0.310 62.138 62.300 0.246 0.000 0.976 104 V CB 0.723 32.689 31.823 0.237 0.000 0.993 104 V HN 0.758 nan 8.190 nan 0.000 0.475 105 F N 8.483 128.524 119.950 0.150 0.000 2.553 105 F HA 0.268 4.795 4.527 0.000 0.000 0.356 105 F C -1.511 174.375 175.800 0.144 0.000 1.142 105 F CA -1.698 56.385 58.000 0.138 0.000 1.322 105 F CB 0.842 39.934 39.000 0.152 0.000 1.126 105 F HN 0.361 nan 8.300 nan 0.000 0.599 106 P HA 0.010 nan 4.420 nan 0.000 0.244 106 P C -0.407 176.852 177.300 -0.069 0.000 1.769 106 P CA 0.134 63.072 63.100 -0.270 0.000 1.102 106 P CB -0.818 30.676 31.700 -0.344 0.000 1.937 107 Y N 1.821 122.271 120.300 0.250 0.000 2.293 107 Y HA -0.016 4.534 4.550 0.000 0.000 0.291 107 Y C 2.168 178.171 175.900 0.173 0.000 1.137 107 Y CA 0.570 58.870 58.100 0.333 0.000 1.202 107 Y CB -1.078 37.541 38.460 0.264 0.000 0.990 107 Y HN -0.054 nan 8.280 nan 0.000 0.537 108 R N 0.898 121.231 120.500 -0.278 0.000 2.092 108 R HA -0.061 4.279 4.340 0.000 0.000 0.231 108 R C 2.609 178.896 176.300 -0.021 0.000 1.119 108 R CA 1.097 57.138 56.100 -0.099 0.000 0.970 108 R CB -0.546 29.625 30.300 -0.214 0.000 0.864 108 R HN 0.535 nan 8.270 nan 0.000 0.440 109 A N 1.302 124.091 122.820 -0.053 0.000 1.902 109 A HA -0.171 4.149 4.320 0.000 0.000 0.217 109 A C 2.078 179.692 177.584 0.050 0.000 1.181 109 A CA 1.112 53.137 52.037 -0.020 0.000 0.623 109 A CB -0.464 18.497 19.000 -0.064 0.000 0.818 109 A HN 0.243 nan 8.150 nan 0.000 0.443 110 L N -0.564 120.736 121.223 0.129 0.000 2.046 110 L HA -0.121 4.219 4.340 0.000 0.000 0.208 110 L C 2.444 179.400 176.870 0.144 0.000 1.077 110 L CA 2.187 57.143 54.840 0.195 0.000 0.747 110 L CB -0.491 41.792 42.059 0.374 0.000 0.896 110 L HN 0.443 nan 8.230 nan 0.000 0.432 111 M N -0.872 118.814 119.600 0.144 0.000 2.279 111 M HA -0.117 4.363 4.480 0.000 0.000 0.264 111 M C 1.792 178.136 176.300 0.074 0.000 1.062 111 M CA 1.554 56.921 55.300 0.112 0.000 1.099 111 M CB -0.439 32.239 32.600 0.130 0.000 1.394 111 M HN 0.414 nan 8.290 nan 0.000 0.426 112 A N -0.414 122.441 122.820 0.058 0.000 2.337 112 A HA 0.480 4.801 4.320 0.000 0.000 0.227 112 A C 1.529 179.135 177.584 0.037 0.000 1.259 112 A CA 0.539 52.598 52.037 0.037 0.000 0.870 112 A CB -0.705 18.307 19.000 0.019 0.000 0.927 112 A HN 0.636 nan 8.150 nan 0.000 0.497 113 G N -0.402 108.428 108.800 0.050 0.000 2.175 113 G HA2 -0.242 3.719 3.960 0.000 0.000 0.244 113 G HA3 -0.242 3.719 3.960 0.000 0.000 0.244 113 G C 0.038 174.966 174.900 0.047 0.000 0.982 113 G CA 0.130 45.258 45.100 0.047 0.000 0.641 113 G HN 0.570 nan 8.290 nan 0.000 0.527 114 N N 1.029 119.759 118.700 0.050 0.000 2.558 114 N HA 0.364 5.104 4.740 0.000 0.000 0.233 114 N C 1.147 176.700 175.510 0.071 0.000 1.038 114 N CA -0.102 52.974 53.050 0.042 0.000 0.934 114 N CB 0.639 39.136 38.487 0.017 0.000 1.175 114 N HN 0.528 nan 8.380 nan 0.000 0.512 115 E N 1.484 121.735 120.200 0.085 0.000 2.230 115 E HA -0.143 4.207 4.350 0.000 0.000 0.192 115 E C 0.877 177.555 176.600 0.131 0.000 0.987 115 E CA 0.523 57.002 56.400 0.133 0.000 0.841 115 E CB 0.370 30.136 29.700 0.110 0.000 0.783 115 E HN 0.527 nan 8.360 nan 0.000 0.481 116 Q N 0.917 120.764 119.800 0.078 0.000 2.123 116 Q HA -0.088 4.253 4.340 0.000 0.000 0.199 116 Q C 2.070 178.131 176.000 0.101 0.000 0.966 116 Q CA 0.857 56.712 55.803 0.086 0.000 0.845 116 Q CB -0.181 28.580 28.738 0.037 0.000 0.907 116 Q HN 0.160 nan 8.270 nan 0.000 0.439 117 V N -0.181 119.750 119.914 0.029 0.000 2.407 117 V HA -0.123 3.997 4.120 0.000 0.000 0.248 117 V C 1.850 177.883 176.094 -0.102 0.000 1.055 117 V CA 2.211 64.496 62.300 -0.026 0.000 1.049 117 V CB -0.781 31.006 31.823 -0.060 0.000 0.662 117 V HN 0.560 nan 8.190 nan 0.000 0.455 118 G N -1.228 107.462 108.800 -0.184 0.000 2.402 118 G HA2 -0.309 3.651 3.960 0.000 0.000 0.216 118 G HA3 -0.309 3.651 3.960 0.000 0.000 0.216 118 G C 1.530 176.389 174.900 -0.068 0.000 1.162 118 G CA 0.997 45.801 45.100 -0.492 0.000 0.777 118 G HN 0.558 nan 8.290 nan 0.000 0.539 119 F N 2.019 121.981 119.950 0.019 0.000 2.069 119 F HA -0.110 4.417 4.527 0.000 0.000 0.298 119 F C 2.278 178.091 175.800 0.022 0.000 1.113 119 F CA 2.102 60.142 58.000 0.067 0.000 1.214 119 F CB -0.022 39.019 39.000 0.068 0.000 0.978 119 F HN 0.086 nan 8.300 nan 0.000 0.474 120 D N 0.451 120.942 120.400 0.153 0.000 2.144 120 D HA -0.182 4.458 4.640 0.000 0.000 0.200 120 D C 2.339 178.604 176.300 -0.058 0.000 0.978 120 D CA 1.325 55.361 54.000 0.059 0.000 0.833 120 D CB -0.648 40.210 40.800 0.096 0.000 0.961 120 D HN 0.395 nan 8.370 nan 0.000 0.470 121 L N 0.404 121.580 121.223 -0.080 0.000 1.994 121 L HA -0.165 4.176 4.340 0.000 0.000 0.208 121 L C 2.266 179.083 176.870 -0.089 0.000 1.071 121 L CA 0.992 55.777 54.840 -0.091 0.000 0.745 121 L CB -0.093 41.886 42.059 -0.134 0.000 0.892 121 L HN -0.126 nan 8.230 nan 0.000 0.431 122 V N 0.151 120.002 119.914 -0.105 0.000 2.343 122 V HA -0.329 3.791 4.120 0.000 0.000 0.247 122 V C 2.550 178.562 176.094 -0.137 0.000 1.051 122 V CA 2.245 64.501 62.300 -0.074 0.000 1.036 122 V CB -0.659 31.158 31.823 -0.011 0.000 0.654 122 V HN 0.493 nan 8.190 nan 0.000 0.451 123 K N 0.329 120.572 120.400 -0.261 0.000 2.057 123 K HA -0.166 4.154 4.320 0.000 0.000 0.207 123 K C 2.181 178.708 176.600 -0.122 0.000 1.049 123 K CA 1.536 57.668 56.287 -0.259 0.000 0.931 123 K CB -0.347 31.907 32.500 -0.410 0.000 0.714 123 K HN 0.414 nan 8.250 nan 0.000 0.440 124 A N 0.719 123.486 122.820 -0.088 0.000 1.902 124 A HA -0.176 4.144 4.320 0.000 0.000 0.217 124 A C 2.409 179.971 177.584 -0.036 0.000 1.181 124 A CA 1.698 53.708 52.037 -0.046 0.000 0.623 124 A CB -1.009 17.971 19.000 -0.033 0.000 0.818 124 A HN 0.574 nan 8.150 nan 0.000 0.443 125 C N -0.869 118.410 119.300 -0.036 0.000 2.440 125 C HA -0.018 4.443 4.460 0.000 0.000 0.278 125 C C 2.684 177.663 174.990 -0.018 0.000 1.295 125 C CA 1.419 60.425 59.018 -0.019 0.000 1.738 125 C CB -0.803 26.933 27.740 -0.007 0.000 1.987 125 C HN 0.710 nan 8.230 nan 0.000 0.492 126 K N 1.680 122.062 120.400 -0.031 0.000 2.097 126 K HA -0.129 4.191 4.320 0.000 0.000 0.206 126 K C 1.761 178.348 176.600 -0.021 0.000 1.049 126 K CA 1.643 57.914 56.287 -0.025 0.000 0.933 126 K CB -0.402 32.073 32.500 -0.041 0.000 0.717 126 K HN 0.552 nan 8.250 nan 0.000 0.442 127 E N -0.398 119.786 120.200 -0.027 0.000 2.077 127 E HA -0.152 4.198 4.350 0.000 0.000 0.193 127 E C 1.948 178.541 176.600 -0.011 0.000 0.989 127 E CA 1.078 57.468 56.400 -0.017 0.000 0.800 127 E CB -0.192 29.498 29.700 -0.016 0.000 0.746 127 E HN 0.451 nan 8.360 nan 0.000 0.452 128 A N 0.742 123.555 122.820 -0.012 0.000 1.898 128 A HA -0.185 4.135 4.320 0.000 0.000 0.216 128 A C 2.425 180.005 177.584 -0.007 0.000 1.181 128 A CA 1.176 53.208 52.037 -0.009 0.000 0.620 128 A CB -0.825 18.170 19.000 -0.009 0.000 0.819 128 A HN 0.353 nan 8.150 nan 0.000 0.442 129 C N -1.042 118.255 119.300 -0.006 0.000 2.432 129 C HA 0.073 4.533 4.460 0.000 0.000 0.277 129 C C 3.335 178.323 174.990 -0.003 0.000 1.249 129 C CA 0.761 59.777 59.018 -0.003 0.000 1.725 129 C CB -1.330 26.409 27.740 -0.002 0.000 2.028 129 C HN 0.702 nan 8.230 nan 0.000 0.477 130 A N 0.549 123.367 122.820 -0.004 0.000 1.940 130 A HA 0.014 4.334 4.320 0.000 0.000 0.219 130 A C 2.328 179.910 177.584 -0.003 0.000 1.176 130 A CA 2.091 54.126 52.037 -0.003 0.000 0.631 130 A CB -0.838 18.160 19.000 -0.003 0.000 0.814 130 A HN 0.604 nan 8.150 nan 0.000 0.446 131 A N -0.704 122.113 122.820 -0.004 0.000 2.015 131 A HA 0.278 4.598 4.320 0.000 0.000 0.219 131 A C 2.106 179.688 177.584 -0.004 0.000 1.163 131 A CA 1.675 53.710 52.037 -0.004 0.000 0.646 131 A CB -0.543 18.455 19.000 -0.004 0.000 0.806 131 A HN 1.098 nan 8.150 nan 0.000 0.448 132 A N -0.935 121.882 122.820 -0.004 0.000 2.345 132 A HA 0.277 4.598 4.320 0.000 0.000 0.225 132 A C 0.583 178.165 177.584 -0.004 0.000 1.243 132 A CA 0.228 52.263 52.037 -0.004 0.000 0.875 132 A CB -0.292 18.705 19.000 -0.004 0.000 0.929 132 A HN 0.460 nan 8.150 nan 0.000 0.502 133 N N -0.629 118.069 118.700 -0.003 0.000 2.740 133 N HA -0.128 4.612 4.740 0.000 0.000 0.248 133 N C -0.576 174.931 175.510 -0.005 0.000 1.062 133 N CA 1.064 54.112 53.050 -0.004 0.000 0.704 133 N CB -1.527 36.958 38.487 -0.004 0.000 0.968 133 N HN 0.261 nan 8.380 nan 0.000 0.547 134 V N 1.165 121.076 119.914 -0.004 0.000 2.459 134 V HA 0.410 4.530 4.120 0.000 0.000 0.295 134 V C 0.880 176.973 176.094 -0.003 0.000 1.029 134 V CA -0.758 61.538 62.300 -0.007 0.000 0.874 134 V CB 2.262 34.081 31.823 -0.006 0.000 0.985 134 V HN 0.122 nan 8.190 nan 0.000 0.438 135 L N 4.660 125.881 121.223 -0.003 0.000 2.371 135 L HA 0.417 4.757 4.340 0.000 0.000 0.272 135 L C -0.418 176.458 176.870 0.011 0.000 1.124 135 L CA -0.378 54.473 54.840 0.018 0.000 0.816 135 L CB 1.161 43.244 42.059 0.040 0.000 1.129 135 L HN 0.458 nan 8.230 nan 0.000 0.448 136 L N 4.310 125.555 121.223 0.037 0.000 2.298 136 L HA 0.377 4.717 4.340 0.000 0.000 0.284 136 L C -0.531 176.380 176.870 0.069 0.000 1.013 136 L CA -0.122 54.737 54.840 0.032 0.000 0.824 136 L CB 0.854 42.929 42.059 0.027 0.000 1.221 136 L HN 0.430 nan 8.230 nan 0.000 0.418 137 K N 4.338 124.752 120.400 0.024 0.000 2.123 137 K HA 0.679 4.999 4.320 0.000 0.000 0.259 137 K C -1.281 175.350 176.600 0.052 0.000 0.960 137 K CA -0.924 55.386 56.287 0.038 0.000 0.872 137 K CB 2.412 34.840 32.500 -0.120 0.000 1.079 137 K HN 0.341 nan 8.250 nan 0.000 0.440 138 V N 4.073 124.038 119.914 0.086 0.000 2.444 138 V HA 0.326 4.446 4.120 0.000 0.000 0.294 138 V C -0.231 175.924 176.094 0.101 0.000 1.022 138 V CA -0.823 61.549 62.300 0.119 0.000 0.850 138 V CB 1.285 33.203 31.823 0.159 0.000 0.992 138 V HN 0.636 nan 8.190 nan 0.000 0.426 139 I N 6.127 126.772 120.570 0.125 0.000 2.312 139 I HA 0.281 4.451 4.170 0.000 0.000 0.291 139 I C 1.261 177.461 176.117 0.138 0.000 1.031 139 I CA -0.063 61.298 61.300 0.102 0.000 1.293 139 I CB 1.154 39.233 38.000 0.130 0.000 1.403 139 I HN 0.735 nan 8.210 nan 0.000 0.484 140 I N 1.751 122.347 120.570 0.043 0.000 3.783 140 I HA 0.263 4.433 4.170 0.000 0.000 0.310 140 I C 0.472 176.552 176.117 -0.062 0.000 1.274 140 I CA 0.067 61.364 61.300 -0.006 0.000 1.294 140 I CB 0.009 37.909 38.000 -0.167 0.000 1.051 140 I HN 0.620 nan 8.210 nan 0.000 0.435 141 E N 2.316 122.436 120.200 -0.134 0.000 2.260 141 E HA -0.191 4.159 4.350 0.000 0.000 0.204 141 E C 1.049 177.482 176.600 -0.278 0.000 1.319 141 E CA 0.752 56.960 56.400 -0.319 0.000 0.679 141 E CB -1.471 27.734 29.700 -0.826 0.000 1.158 141 E HN 0.779 nan 8.360 nan 0.000 0.376 142 T N -2.730 111.748 114.554 -0.126 0.000 2.778 142 T HA -0.182 4.169 4.350 0.000 0.000 0.269 142 T C 1.887 176.545 174.700 -0.070 0.000 1.050 142 T CA 1.317 63.376 62.100 -0.070 0.000 1.137 142 T CB -0.303 68.563 68.868 -0.003 0.000 0.860 142 T HN 0.455 nan 8.240 nan 0.000 0.468 143 G N 0.764 109.514 108.800 -0.083 0.000 2.484 143 G HA2 -0.061 3.899 3.960 0.000 0.000 0.218 143 G HA3 -0.061 3.899 3.960 0.000 0.000 0.218 143 G C 1.659 176.517 174.900 -0.070 0.000 1.130 143 G CA 0.287 45.354 45.100 -0.056 0.000 0.784 143 G HN 0.453 nan 8.290 nan 0.000 0.543 144 E N 0.092 120.202 120.200 -0.149 0.000 2.166 144 E HA 0.141 4.491 4.350 0.000 0.000 0.192 144 E C 2.676 179.255 176.600 -0.034 0.000 0.967 144 E CA -0.067 56.270 56.400 -0.105 0.000 0.840 144 E CB -0.155 29.416 29.700 -0.216 0.000 0.795 144 E HN 0.385 nan 8.360 nan 0.000 0.470 145 L N 0.810 121.991 121.223 -0.069 0.000 2.017 145 L HA -0.233 4.108 4.340 0.000 0.000 0.208 145 L C 1.476 178.358 176.870 0.019 0.000 1.073 145 L CA 1.650 56.498 54.840 0.014 0.000 0.745 145 L CB -0.324 41.733 42.059 -0.002 0.000 0.894 145 L HN 0.116 nan 8.230 nan 0.000 0.432 146 K N -1.417 118.983 120.400 0.000 0.000 6.796 146 K HA -0.314 4.006 4.320 0.000 0.000 0.469 146 K C 0.526 177.133 176.600 0.013 0.000 0.368 146 K CA 1.924 58.216 56.287 0.009 0.000 1.945 146 K CB -1.409 31.101 32.500 0.016 0.000 0.693 146 K HN 0.389 nan 8.250 nan 0.000 0.773 147 D N 1.170 121.581 120.400 0.018 0.000 2.389 147 D HA 0.022 4.662 4.640 0.000 0.000 0.247 147 D C 1.075 177.382 176.300 0.012 0.000 1.128 147 D CA 0.439 54.449 54.000 0.017 0.000 0.884 147 D CB 1.079 41.893 40.800 0.023 0.000 1.194 147 D HN 0.309 nan 8.370 nan 0.000 0.441 148 E N 3.034 123.239 120.200 0.008 0.000 2.097 148 E HA -0.304 4.046 4.350 0.000 0.000 0.196 148 E C 1.669 178.270 176.600 0.003 0.000 1.000 148 E CA 1.325 57.727 56.400 0.004 0.000 0.804 148 E CB -0.091 29.609 29.700 0.000 0.000 0.740 148 E HN 0.616 nan 8.360 nan 0.000 0.454 149 A N 0.902 123.726 122.820 0.007 0.000 1.933 149 A HA -0.131 4.189 4.320 0.000 0.000 0.218 149 A C 2.217 179.809 177.584 0.013 0.000 1.175 149 A CA 1.132 53.175 52.037 0.009 0.000 0.628 149 A CB -0.566 18.442 19.000 0.013 0.000 0.814 149 A HN 0.330 nan 8.150 nan 0.000 0.444 150 L N -0.660 120.574 121.223 0.018 0.000 2.093 150 L HA -0.120 4.220 4.340 0.000 0.000 0.208 150 L C 2.406 179.274 176.870 -0.002 0.000 1.085 150 L CA 0.889 55.743 54.840 0.024 0.000 0.755 150 L CB -0.418 41.667 42.059 0.043 0.000 0.904 150 L HN 0.377 nan 8.230 nan 0.000 0.435 151 I N -0.497 120.068 120.570 -0.008 0.000 2.226 151 I HA -0.301 3.869 4.170 0.000 0.000 0.245 151 I C 2.728 178.826 176.117 -0.033 0.000 1.100 151 I CA 1.301 62.586 61.300 -0.026 0.000 1.374 151 I CB -0.301 37.694 38.000 -0.009 0.000 1.057 151 I HN 0.209 nan 8.210 nan 0.000 0.413 152 R N 0.542 121.032 120.500 -0.017 0.000 2.081 152 R HA -0.198 4.142 4.340 0.000 0.000 0.235 152 R C 2.323 178.614 176.300 -0.016 0.000 1.131 152 R CA 1.238 57.330 56.100 -0.014 0.000 0.960 152 R CB -0.306 29.990 30.300 -0.006 0.000 0.856 152 R HN 0.108 nan 8.270 nan 0.000 0.436 153 K N 1.101 121.494 120.400 -0.010 0.000 2.026 153 K HA -0.052 4.268 4.320 0.000 0.000 0.208 153 K C 1.865 178.444 176.600 -0.036 0.000 1.048 153 K CA 1.703 57.993 56.287 0.005 0.000 0.929 153 K CB -0.382 32.138 32.500 0.033 0.000 0.713 153 K HN 0.138 nan 8.250 nan 0.000 0.439 154 A N -0.131 122.610 122.820 -0.133 0.000 1.933 154 A HA -0.116 4.204 4.320 0.000 0.000 0.218 154 A C 2.250 179.615 177.584 -0.365 0.000 1.175 154 A CA 2.086 53.862 52.037 -0.434 0.000 0.628 154 A CB -0.779 17.871 19.000 -0.584 0.000 0.814 154 A HN 0.362 nan 8.150 nan 0.000 0.444 155 S N -0.649 114.950 115.700 -0.170 0.000 2.356 155 S HA -0.190 4.280 4.470 0.000 0.000 0.223 155 S C 1.982 176.573 174.600 -0.014 0.000 1.032 155 S CA 1.425 59.581 58.200 -0.072 0.000 1.005 155 S CB -0.300 62.890 63.200 -0.017 0.000 0.867 155 S HN 0.769 nan 8.310 nan 0.000 0.449 156 E N 0.954 121.157 120.200 0.005 0.000 2.051 156 E HA -0.156 4.194 4.350 0.000 0.000 0.192 156 E C 2.003 178.664 176.600 0.102 0.000 0.991 156 E CA 1.173 57.603 56.400 0.051 0.000 0.799 156 E CB -0.229 29.500 29.700 0.047 0.000 0.748 156 E HN 0.481 nan 8.360 nan 0.000 0.449 157 I N 0.809 121.453 120.570 0.124 0.000 2.163 157 I HA -0.273 3.897 4.170 0.000 0.000 0.243 157 I C 2.595 178.873 176.117 0.268 0.000 1.085 157 I CA 1.124 62.584 61.300 0.267 0.000 1.347 157 I CB -0.223 37.997 38.000 0.366 0.000 1.044 157 I HN 0.089 nan 8.210 nan 0.000 0.408 158 S N 0.742 116.544 115.700 0.171 0.000 2.368 158 S HA -0.125 4.345 4.470 0.000 0.000 0.225 158 S C 2.008 176.669 174.600 0.102 0.000 1.030 158 S CA 1.292 59.586 58.200 0.156 0.000 0.999 158 S CB -0.321 62.926 63.200 0.078 0.000 0.844 158 S HN 0.321 nan 8.310 nan 0.000 0.459 159 I N 1.344 121.969 120.570 0.091 0.000 2.179 159 I HA -0.214 3.957 4.170 0.000 0.000 0.242 159 I C 2.351 178.526 176.117 0.097 0.000 1.088 159 I CA 1.243 62.591 61.300 0.080 0.000 1.357 159 I CB -0.253 37.791 38.000 0.073 0.000 1.051 159 I HN 0.206 nan 8.210 nan 0.000 0.409 160 K N 0.746 121.239 120.400 0.155 0.000 2.147 160 K HA -0.113 4.208 4.320 0.000 0.000 0.205 160 K C 1.977 178.711 176.600 0.224 0.000 1.049 160 K CA 1.425 57.852 56.287 0.233 0.000 0.936 160 K CB -0.204 32.492 32.500 0.326 0.000 0.722 160 K HN 0.318 nan 8.250 nan 0.000 0.446 161 A N 0.147 122.982 122.820 0.025 0.000 2.208 161 A HA 0.171 4.491 4.320 0.000 0.000 0.209 161 A C 1.301 178.767 177.584 -0.198 0.000 1.161 161 A CA 0.928 52.712 52.037 -0.421 0.000 0.782 161 A CB -0.075 18.557 19.000 -0.613 0.000 0.816 161 A HN 0.415 nan 8.150 nan 0.000 0.477 162 G N -2.195 106.575 108.800 -0.051 0.000 2.143 162 G HA2 0.202 4.162 3.960 0.000 0.000 0.175 162 G HA3 0.202 4.162 3.960 0.000 0.000 0.175 162 G C 0.326 175.227 174.900 0.002 0.000 1.004 162 G CA -0.006 45.081 45.100 -0.021 0.000 0.671 162 G HN 1.473 nan 8.290 nan 0.000 0.512 163 A N 0.284 123.119 122.820 0.024 0.000 2.540 163 A HA 0.469 4.790 4.320 0.000 0.000 0.239 163 A C 1.204 178.814 177.584 0.043 0.000 1.061 163 A CA 1.046 53.113 52.037 0.050 0.000 0.758 163 A CB 0.286 19.331 19.000 0.076 0.000 0.991 163 A HN 0.238 nan 8.150 nan 0.000 0.502 164 D N 0.544 120.983 120.400 0.064 0.000 2.305 164 D HA 0.166 4.806 4.640 0.000 0.000 0.206 164 D C -0.496 175.794 176.300 -0.017 0.000 0.974 164 D CA 1.266 55.285 54.000 0.031 0.000 0.871 164 D CB 0.119 40.967 40.800 0.080 0.000 0.947 164 D HN 0.472 nan 8.370 nan 0.000 0.516 165 F N 0.018 119.943 119.950 -0.043 0.000 2.613 165 F HA 0.390 4.917 4.527 0.001 0.000 0.310 165 F C -0.415 175.374 175.800 -0.018 0.000 1.085 165 F CA -1.354 56.616 58.000 -0.049 0.000 0.945 165 F CB 1.853 40.782 39.000 -0.119 0.000 1.298 165 F HN -0.309 nan 8.300 nan 0.000 0.455 166 I N 0.577 121.273 120.570 0.210 0.000 2.474 166 I HA 0.678 4.848 4.170 0.000 0.000 0.294 166 I C -1.187 174.973 176.117 0.071 0.000 1.005 166 I CA -0.749 60.639 61.300 0.148 0.000 1.113 166 I CB 2.050 40.142 38.000 0.153 0.000 1.289 166 I HN 0.556 nan 8.210 nan 0.000 0.436 167 K N 3.500 123.892 120.400 -0.013 0.000 2.316 167 K HA 0.417 4.737 4.320 0.000 0.000 0.251 167 K C 0.800 177.354 176.600 -0.076 0.000 0.934 167 K CA -0.256 55.938 56.287 -0.156 0.000 0.802 167 K CB 2.113 34.526 32.500 -0.145 0.000 1.171 167 K HN 0.868 nan 8.250 nan 0.000 0.426 168 T N -0.600 113.887 114.554 -0.111 0.000 2.737 168 T HA 0.019 4.369 4.350 0.000 0.000 0.265 168 T C 0.394 175.074 174.700 -0.033 0.000 1.038 168 T CA 0.670 62.767 62.100 -0.005 0.000 1.144 168 T CB -0.101 68.788 68.868 0.035 0.000 0.866 168 T HN 0.399 nan 8.240 nan 0.000 0.434 169 S N -0.209 115.462 115.700 -0.048 0.000 2.588 169 S HA 0.459 4.930 4.470 0.000 0.000 0.269 169 S C 0.811 175.409 174.600 -0.003 0.000 1.157 169 S CA -0.292 57.882 58.200 -0.043 0.000 0.824 169 S CB 1.758 64.935 63.200 -0.040 0.000 1.126 169 S HN 0.514 nan 8.310 nan 0.000 0.464 170 T N -1.419 113.130 114.554 -0.009 0.000 3.043 170 T HA 0.323 4.673 4.350 0.000 0.000 0.263 170 T C 1.542 176.294 174.700 0.086 0.000 1.094 170 T CA 1.001 63.138 62.100 0.062 0.000 1.127 170 T CB -0.441 68.282 68.868 -0.241 0.000 0.905 170 T HN 1.873 nan 8.240 nan 0.000 0.490 171 G N 1.601 110.410 108.800 0.016 0.000 2.184 171 G HA2 -0.242 3.719 3.960 0.000 0.000 0.264 171 G HA3 -0.242 3.719 3.960 0.000 0.000 0.264 171 G C 0.794 175.700 174.900 0.009 0.000 0.975 171 G CA 0.393 45.506 45.100 0.021 0.000 0.642 171 G HN 0.516 nan 8.290 nan 0.000 0.536 172 K N -0.327 120.054 120.400 -0.032 0.000 2.402 172 K HA 0.438 4.758 4.320 0.000 0.000 0.204 172 K C 1.010 177.579 176.600 -0.052 0.000 1.056 172 K CA 0.881 57.134 56.287 -0.058 0.000 1.069 172 K CB 0.845 33.251 32.500 -0.156 0.000 0.888 172 K HN 0.982 nan 8.250 nan 0.000 0.546 173 V N -3.680 116.210 119.914 -0.040 0.000 3.204 173 V HA 0.712 4.833 4.120 0.000 0.000 0.316 173 V C 1.258 177.349 176.094 -0.006 0.000 1.160 173 V CA -0.476 61.813 62.300 -0.018 0.000 1.044 173 V CB 1.387 33.192 31.823 -0.031 0.000 1.136 173 V HN -0.109 nan 8.190 nan 0.000 0.455 174 A N 0.281 123.103 122.820 0.004 0.000 1.930 174 A HA 0.293 4.613 4.320 0.000 0.000 0.217 174 A C 0.957 178.547 177.584 0.011 0.000 1.175 174 A CA 1.500 53.543 52.037 0.011 0.000 0.627 174 A CB -0.389 18.621 19.000 0.017 0.000 0.815 174 A HN 0.986 nan 8.150 nan 0.000 0.443 175 V N 1.251 121.167 119.914 0.004 0.000 2.448 175 V HA 0.345 4.465 4.120 0.000 0.000 0.295 175 V C -0.353 175.742 176.094 0.001 0.000 1.025 175 V CA -0.891 61.416 62.300 0.010 0.000 0.859 175 V CB 1.392 33.222 31.823 0.012 0.000 0.988 175 V HN 0.502 nan 8.190 nan 0.000 0.431 176 N N 1.948 120.659 118.700 0.019 0.000 3.195 176 N HA 0.540 5.281 4.740 0.000 0.000 0.306 176 N C 0.181 175.719 175.510 0.047 0.000 1.454 176 N CA -0.332 52.726 53.050 0.013 0.000 0.752 176 N CB 0.638 39.130 38.487 0.008 0.000 1.997 176 N HN 0.646 nan 8.380 nan 0.000 0.478 177 A N 0.930 123.782 122.820 0.053 0.000 2.498 177 A HA 0.400 4.721 4.320 0.000 0.000 0.239 177 A C 0.404 178.125 177.584 0.228 0.000 1.068 177 A CA 0.446 52.550 52.037 0.111 0.000 0.766 177 A CB -0.421 18.571 19.000 -0.014 0.000 1.003 177 A HN 0.586 nan 8.150 nan 0.000 0.497 178 T N -0.359 114.370 114.554 0.291 0.000 2.896 178 T HA 0.626 4.976 4.350 0.000 0.000 0.297 178 T C -2.501 172.406 174.700 0.346 0.000 1.108 178 T CA -1.630 60.643 62.100 0.289 0.000 1.004 178 T CB 1.842 70.797 68.868 0.146 0.000 1.159 178 T HN 0.192 nan 8.240 nan 0.000 0.499 179 P HA 0.016 nan 4.420 nan 0.000 0.218 179 P C 1.771 179.109 177.300 0.063 0.000 1.148 179 P CA 1.955 65.051 63.100 -0.007 0.000 0.822 179 P CB -0.089 31.511 31.700 -0.167 0.000 0.784 180 E N -0.361 119.872 120.200 0.055 0.000 2.072 180 E HA -0.162 4.188 4.350 0.000 0.000 0.191 180 E C 2.118 178.749 176.600 0.050 0.000 0.985 180 E CA 1.829 58.250 56.400 0.035 0.000 0.801 180 E CB -1.619 28.097 29.700 0.026 0.000 0.750 180 E HN 0.176 nan 8.360 nan 0.000 0.452 181 S N -0.038 115.718 115.700 0.094 0.000 2.383 181 S HA 0.103 4.573 4.470 0.000 0.000 0.227 181 S C 2.515 177.179 174.600 0.106 0.000 1.026 181 S CA 0.975 59.232 58.200 0.094 0.000 0.981 181 S CB -0.258 63.015 63.200 0.122 0.000 0.818 181 S HN 0.783 nan 8.310 nan 0.000 0.472 182 A N 1.927 124.862 122.820 0.192 0.000 1.877 182 A HA -0.145 4.175 4.320 0.000 0.000 0.216 182 A C 2.064 179.532 177.584 -0.194 0.000 1.186 182 A CA 1.719 53.814 52.037 0.096 0.000 0.620 182 A CB -0.581 18.700 19.000 0.469 0.000 0.822 182 A HN 0.459 nan 8.150 nan 0.000 0.443 183 R N -0.237 120.224 120.500 -0.064 0.000 2.073 183 R HA -0.108 4.232 4.340 0.000 0.000 0.234 183 R C 1.962 178.189 176.300 -0.121 0.000 1.134 183 R CA 1.828 57.864 56.100 -0.106 0.000 0.952 183 R CB -0.452 29.810 30.300 -0.063 0.000 0.850 183 R HN 0.543 nan 8.270 nan 0.000 0.433 184 I N 0.572 121.098 120.570 -0.074 0.000 2.163 184 I HA -0.355 3.816 4.170 0.000 0.000 0.243 184 I C 2.511 178.584 176.117 -0.074 0.000 1.085 184 I CA 1.646 62.911 61.300 -0.059 0.000 1.347 184 I CB -0.203 37.782 38.000 -0.024 0.000 1.044 184 I HN 0.296 nan 8.210 nan 0.000 0.408 185 M N -0.633 118.912 119.600 -0.092 0.000 2.117 185 M HA -0.226 4.255 4.480 0.000 0.000 0.262 185 M C 2.437 178.665 176.300 -0.121 0.000 1.065 185 M CA 1.903 57.160 55.300 -0.071 0.000 1.114 185 M CB -0.311 32.306 32.600 0.028 0.000 1.361 185 M HN 0.226 nan 8.290 nan 0.000 0.408 186 M N -0.398 119.033 119.600 -0.281 0.000 2.229 186 M HA -0.173 4.307 4.480 0.000 0.000 0.264 186 M C 1.793 178.057 176.300 -0.061 0.000 1.063 186 M CA 1.516 56.733 55.300 -0.139 0.000 1.114 186 M CB -0.337 32.156 32.600 -0.179 0.000 1.387 186 M HN 0.240 nan 8.290 nan 0.000 0.420 187 E N -0.330 119.796 120.200 -0.124 0.000 2.110 187 E HA -0.167 4.183 4.350 0.000 0.000 0.193 187 E C 1.982 178.555 176.600 -0.046 0.000 0.988 187 E CA 1.272 57.604 56.400 -0.113 0.000 0.804 187 E CB -0.100 29.536 29.700 -0.107 0.000 0.745 187 E HN 0.310 nan 8.360 nan 0.000 0.458 188 V N 1.497 121.398 119.914 -0.022 0.000 2.295 188 V HA -0.279 3.841 4.120 0.000 0.000 0.246 188 V C 2.252 178.368 176.094 0.038 0.000 1.049 188 V CA 1.601 63.905 62.300 0.007 0.000 1.024 188 V CB -0.427 31.402 31.823 0.010 0.000 0.648 188 V HN 0.276 nan 8.190 nan 0.000 0.447 189 I N -0.327 120.285 120.570 0.071 0.000 2.151 189 I HA -0.320 3.850 4.170 0.000 0.000 0.243 189 I C 2.766 178.958 176.117 0.125 0.000 1.080 189 I CA 2.082 63.443 61.300 0.102 0.000 1.339 189 I CB -0.417 37.656 38.000 0.122 0.000 1.039 189 I HN 0.226 nan 8.210 nan 0.000 0.409 190 R N 0.873 121.480 120.500 0.180 0.000 2.073 190 R HA -0.185 4.155 4.340 0.000 0.000 0.234 190 R C 1.901 178.222 176.300 0.035 0.000 1.134 190 R CA 1.940 58.118 56.100 0.130 0.000 0.952 190 R CB -0.114 30.130 30.300 -0.094 0.000 0.850 190 R HN 0.283 nan 8.270 nan 0.000 0.433 191 D N 0.031 120.433 120.400 0.004 0.000 2.178 191 D HA -0.150 4.490 4.640 0.000 0.000 0.202 191 D C 1.673 177.980 176.300 0.012 0.000 0.974 191 D CA 1.310 55.306 54.000 -0.005 0.000 0.841 191 D CB -0.018 40.773 40.800 -0.015 0.000 0.953 191 D HN 0.352 nan 8.370 nan 0.000 0.478 192 M N -0.800 118.816 119.600 0.026 0.000 2.595 192 M HA 0.112 4.593 4.480 0.000 0.000 0.248 192 M C 1.060 177.381 176.300 0.035 0.000 1.119 192 M CA 0.602 55.921 55.300 0.032 0.000 1.079 192 M CB 0.416 33.040 32.600 0.041 0.000 1.472 192 M HN 0.070 nan 8.290 nan 0.000 0.501 193 G N 1.313 110.135 108.800 0.038 0.000 2.176 193 G HA2 -0.206 3.754 3.960 0.000 0.000 0.252 193 G HA3 -0.206 3.754 3.960 0.000 0.000 0.252 193 G C 0.376 175.300 174.900 0.039 0.000 1.024 193 G CA 0.348 45.470 45.100 0.037 0.000 0.755 193 G HN 0.580 nan 8.290 nan 0.000 0.507 194 V N -1.863 118.077 119.914 0.043 0.000 3.121 194 V HA 0.462 4.582 4.120 0.000 0.000 0.344 194 V C 1.741 177.862 176.094 0.045 0.000 1.390 194 V CA 0.902 63.229 62.300 0.045 0.000 1.177 194 V CB 0.702 32.554 31.823 0.048 0.000 1.163 194 V HN 0.457 nan 8.190 nan 0.000 0.484 195 E N 1.701 121.899 120.200 -0.003 0.000 2.268 195 E HA -0.221 4.129 4.350 0.000 0.000 0.195 195 E C 1.471 178.192 176.600 0.202 0.000 0.995 195 E CA 1.260 57.617 56.400 -0.072 0.000 0.836 195 E CB -0.172 29.151 29.700 -0.627 0.000 0.763 195 E HN 0.697 nan 8.360 nan 0.000 0.491 196 K N 0.476 120.959 120.400 0.138 0.000 2.228 196 K HA -0.014 4.306 4.320 0.000 0.000 0.202 196 K C 1.830 178.595 176.600 0.274 0.000 1.051 196 K CA 1.599 57.998 56.287 0.185 0.000 0.960 196 K CB 0.123 32.682 32.500 0.098 0.000 0.743 196 K HN 0.336 nan 8.250 nan 0.000 0.458 197 T N -2.903 111.735 114.554 0.140 0.000 3.010 197 T HA 0.199 4.549 4.350 0.000 0.000 0.257 197 T C 0.281 174.957 174.700 -0.040 0.000 1.020 197 T CA -0.428 61.697 62.100 0.041 0.000 0.938 197 T CB 0.440 69.326 68.868 0.029 0.000 1.049 197 T HN -0.222 nan 8.240 nan 0.000 0.522 198 V N 1.489 121.401 119.914 -0.002 0.000 2.525 198 V HA 0.772 4.892 4.120 0.000 0.000 0.299 198 V C 0.655 176.687 176.094 -0.102 0.000 1.034 198 V CA -0.942 61.309 62.300 -0.081 0.000 0.863 198 V CB 1.317 33.148 31.823 0.012 0.000 0.999 198 V HN 0.502 nan 8.190 nan 0.000 0.423 199 G N 2.452 110.902 108.800 -0.584 0.000 2.522 199 G HA2 0.656 4.616 3.960 0.000 0.000 0.304 199 G HA3 0.656 4.616 3.960 0.000 0.000 0.304 199 G C -1.460 173.361 174.900 -0.131 0.000 1.210 199 G CA -0.351 44.310 45.100 -0.731 0.000 0.960 199 G HN 0.488 nan 8.290 nan 0.000 0.497 200 F N -0.285 119.631 119.950 -0.056 0.000 2.551 200 F HA 0.693 5.220 4.527 0.001 0.000 0.316 200 F C -0.197 175.454 175.800 -0.248 0.000 1.089 200 F CA -1.352 56.636 58.000 -0.018 0.000 0.915 200 F CB 2.409 41.441 39.000 0.054 0.000 1.186 200 F HN 0.348 nan 8.300 nan 0.000 0.456 201 K N 7.939 127.558 120.400 -1.302 0.000 2.656 201 K HA 0.440 4.761 4.320 0.000 0.000 0.241 201 K C -3.069 172.755 176.600 -1.293 0.000 0.967 201 K CA -2.059 53.546 56.287 -1.137 0.000 0.946 201 K CB 1.616 33.750 32.500 -0.611 0.000 1.164 201 K HN 0.277 nan 8.250 nan 0.000 0.459 202 P HA 0.244 nan 4.420 nan 0.000 0.275 202 P C -1.296 175.755 177.300 -0.414 0.000 1.227 202 P CA -0.337 62.359 63.100 -0.672 0.000 0.781 202 P CB 1.637 32.926 31.700 -0.684 0.000 0.906 203 A N 1.567 124.236 122.820 -0.252 0.000 2.574 203 A HA 0.757 5.077 4.320 0.000 0.000 0.297 203 A C -0.218 177.323 177.584 -0.071 0.000 1.062 203 A CA -0.244 51.709 52.037 -0.140 0.000 0.686 203 A CB 1.104 20.021 19.000 -0.139 0.000 1.285 203 A HN 0.879 nan 8.150 nan 0.000 0.403 204 G N 0.001 108.782 108.800 -0.031 0.000 3.409 204 G HA2 0.505 4.465 3.960 0.000 0.000 0.686 204 G HA3 0.505 4.465 3.960 0.000 0.000 0.686 204 G C 1.344 176.256 174.900 0.020 0.000 1.017 204 G CA 0.936 46.035 45.100 -0.002 0.000 0.854 204 G HN 2.941 nan 8.290 nan 0.000 0.508 205 G N -0.664 108.153 108.800 0.029 0.000 2.162 205 G HA2 -0.006 3.954 3.960 0.000 0.000 0.260 205 G HA3 -0.006 3.954 3.960 0.000 0.000 0.260 205 G C 0.610 175.555 174.900 0.074 0.000 0.976 205 G CA 0.684 45.814 45.100 0.049 0.000 0.655 205 G HN 2.022 nan 8.290 nan 0.000 0.533 206 V N 0.660 120.615 119.914 0.068 0.000 2.387 206 V HA 0.442 4.562 4.120 0.000 0.000 0.260 206 V C 1.337 177.456 176.094 0.043 0.000 1.054 206 V CA 0.520 62.880 62.300 0.101 0.000 0.967 206 V CB 0.862 32.748 31.823 0.104 0.000 1.036 206 V HN 0.446 nan 8.190 nan 0.000 0.481 207 R N 1.878 122.405 120.500 0.044 0.000 2.435 207 R HA 0.157 4.497 4.340 0.000 0.000 0.221 207 R C 0.783 177.082 176.300 -0.003 0.000 0.885 207 R CA 0.404 56.512 56.100 0.013 0.000 1.018 207 R CB 0.971 31.284 30.300 0.022 0.000 1.259 207 R HN 0.747 nan 8.270 nan 0.000 0.597 208 T N -3.224 111.334 114.554 0.006 0.000 2.932 208 T HA 0.573 4.923 4.350 0.000 0.000 0.289 208 T C 1.140 175.823 174.700 -0.027 0.000 1.039 208 T CA -0.345 61.750 62.100 -0.007 0.000 1.024 208 T CB 2.227 71.099 68.868 0.007 0.000 1.090 208 T HN 0.001 nan 8.240 nan 0.000 0.496 209 A N 0.950 123.749 122.820 -0.035 0.000 1.917 209 A HA -0.097 4.223 4.320 0.000 0.000 0.219 209 A C 2.061 179.631 177.584 -0.023 0.000 1.182 209 A CA 2.044 54.054 52.037 -0.045 0.000 0.633 209 A CB -1.150 17.832 19.000 -0.031 0.000 0.819 209 A HN 0.941 nan 8.150 nan 0.000 0.448 210 E N 0.300 120.498 120.200 -0.004 0.000 2.110 210 E HA -0.134 4.216 4.350 0.000 0.000 0.193 210 E C 1.569 178.183 176.600 0.024 0.000 0.988 210 E CA 1.230 57.634 56.400 0.007 0.000 0.804 210 E CB -0.172 29.531 29.700 0.005 0.000 0.745 210 E HN 0.587 nan 8.360 nan 0.000 0.458 211 D N 0.301 120.729 120.400 0.047 0.000 2.104 211 D HA -0.173 4.468 4.640 0.000 0.000 0.194 211 D C 1.902 178.337 176.300 0.225 0.000 0.994 211 D CA 1.567 55.639 54.000 0.120 0.000 0.830 211 D CB -0.434 40.475 40.800 0.182 0.000 0.959 211 D HN 0.219 nan 8.370 nan 0.000 0.452 212 A N 0.897 123.780 122.820 0.106 0.000 1.908 212 A HA -0.263 4.057 4.320 0.000 0.000 0.218 212 A C 2.157 179.872 177.584 0.218 0.000 1.181 212 A CA 1.981 54.036 52.037 0.031 0.000 0.627 212 A CB -0.797 17.909 19.000 -0.490 0.000 0.818 212 A HN 0.285 nan 8.150 nan 0.000 0.445 213 Q N -0.168 119.690 119.800 0.097 0.000 2.096 213 Q HA -0.235 4.105 4.340 0.000 0.000 0.204 213 Q C 1.947 178.007 176.000 0.101 0.000 0.982 213 Q CA 2.009 57.865 55.803 0.089 0.000 0.850 213 Q CB -0.141 28.618 28.738 0.035 0.000 0.901 213 Q HN 0.705 nan 8.270 nan 0.000 0.422 214 K N -0.668 119.763 120.400 0.052 0.000 2.057 214 K HA -0.166 4.154 4.320 0.000 0.000 0.207 214 K C 1.950 178.543 176.600 -0.011 0.000 1.049 214 K CA 1.596 57.855 56.287 -0.046 0.000 0.931 214 K CB -0.182 32.202 32.500 -0.193 0.000 0.714 214 K HN 0.318 nan 8.250 nan 0.000 0.440 215 Y N 1.064 121.530 120.300 0.277 0.000 2.200 215 Y HA -0.145 4.405 4.550 0.000 0.000 0.290 215 Y C 2.139 178.222 175.900 0.305 0.000 1.137 215 Y CA 0.837 59.165 58.100 0.381 0.000 1.163 215 Y CB -0.210 38.612 38.460 0.605 0.000 0.988 215 Y HN -0.053 nan 8.280 nan 0.000 0.518 216 L N -0.796 120.651 121.223 0.373 0.000 2.131 216 L HA -0.223 4.117 4.340 0.000 0.000 0.210 216 L C 2.662 179.592 176.870 0.099 0.000 1.092 216 L CA 0.911 55.815 54.840 0.106 0.000 0.759 216 L CB -0.706 41.416 42.059 0.104 0.000 0.903 216 L HN 0.250 nan 8.230 nan 0.000 0.435 217 A N 0.411 123.292 122.820 0.102 0.000 1.933 217 A HA -0.196 4.125 4.320 0.000 0.000 0.218 217 A C 2.179 179.793 177.584 0.050 0.000 1.175 217 A CA 1.551 53.622 52.037 0.057 0.000 0.628 217 A CB -0.622 18.396 19.000 0.030 0.000 0.814 217 A HN 0.372 nan 8.150 nan 0.000 0.444 218 I N -0.288 120.327 120.570 0.074 0.000 2.179 218 I HA -0.271 3.900 4.170 0.000 0.000 0.242 218 I C 2.982 179.133 176.117 0.056 0.000 1.088 218 I CA 1.044 62.370 61.300 0.043 0.000 1.357 218 I CB -0.410 37.628 38.000 0.063 0.000 1.051 218 I HN 0.346 nan 8.210 nan 0.000 0.409 219 A N 0.683 123.617 122.820 0.191 0.000 1.883 219 A HA -0.256 4.064 4.320 0.000 0.000 0.217 219 A C 1.959 179.669 177.584 0.211 0.000 1.186 219 A CA 2.250 54.479 52.037 0.320 0.000 0.624 219 A CB -0.667 18.616 19.000 0.472 0.000 0.822 219 A HN 0.350 nan 8.150 nan 0.000 0.444 220 D N -0.776 119.706 120.400 0.137 0.000 2.144 220 D HA -0.144 4.496 4.640 0.000 0.000 0.199 220 D C 1.905 178.217 176.300 0.021 0.000 0.984 220 D CA 1.371 55.431 54.000 0.100 0.000 0.834 220 D CB -0.332 40.509 40.800 0.069 0.000 0.955 220 D HN 0.747 nan 8.370 nan 0.000 0.465 221 E N 0.316 120.498 120.200 -0.029 0.000 2.051 221 E HA -0.133 4.217 4.350 0.000 0.000 0.192 221 E C 2.143 178.630 176.600 -0.189 0.000 0.991 221 E CA 0.632 56.979 56.400 -0.087 0.000 0.799 221 E CB -0.040 29.609 29.700 -0.085 0.000 0.748 221 E HN 0.236 nan 8.360 nan 0.000 0.449 222 L N -0.889 120.135 121.223 -0.332 0.000 2.131 222 L HA -0.023 4.318 4.340 0.000 0.000 0.206 222 L C 1.569 177.920 176.870 -0.865 0.000 1.087 222 L CA 0.807 55.228 54.840 -0.698 0.000 0.767 222 L CB -0.002 41.426 42.059 -1.052 0.000 0.917 222 L HN 0.159 nan 8.230 nan 0.000 0.441 223 F N -0.971 118.839 119.950 -0.235 0.000 2.767 223 F HA 0.429 4.957 4.527 0.000 0.000 0.323 223 F C 1.056 176.799 175.800 -0.095 0.000 1.091 223 F CA 0.047 57.861 58.000 -0.311 0.000 1.192 223 F CB 0.830 39.370 39.000 -0.768 0.000 1.056 223 F HN 0.020 nan 8.300 nan 0.000 0.571 224 G N 0.868 109.724 108.800 0.093 0.000 2.692 224 G HA2 0.055 4.016 3.960 0.000 0.000 0.686 224 G HA3 0.055 4.016 3.960 0.000 0.000 0.686 224 G C 0.517 175.516 174.900 0.165 0.000 1.243 224 G CA -0.577 44.587 45.100 0.106 0.000 0.782 224 G HN 0.373 nan 8.290 nan 0.000 0.625 225 A N -0.078 122.809 122.820 0.113 0.000 2.121 225 A HA 0.138 4.458 4.320 0.000 0.000 0.218 225 A C 1.803 179.458 177.584 0.120 0.000 1.154 225 A CA 2.316 54.418 52.037 0.109 0.000 0.679 225 A CB -0.146 18.894 19.000 0.066 0.000 0.795 225 A HN 0.655 nan 8.150 nan 0.000 0.458 226 D N -2.280 118.197 120.400 0.128 0.000 2.349 226 D HA -0.025 4.615 4.640 0.000 0.000 0.215 226 D C 1.227 177.602 176.300 0.125 0.000 1.016 226 D CA 0.125 54.184 54.000 0.099 0.000 0.870 226 D CB -0.239 40.604 40.800 0.072 0.000 0.917 226 D HN 0.760 nan 8.370 nan 0.000 0.524 227 W N 2.146 123.447 121.300 0.001 0.000 2.381 227 W HA 0.056 4.716 4.660 0.001 0.000 0.301 227 W C 0.972 177.473 176.519 -0.029 0.000 1.205 227 W CA 0.995 58.303 57.345 -0.062 0.000 1.285 227 W CB 0.003 29.451 29.460 -0.020 0.000 1.133 227 W HN -0.128 nan 8.180 nan 0.000 0.521 228 A N 2.384 125.221 122.820 0.028 0.000 3.026 228 A HA 0.197 4.517 4.320 0.000 0.000 0.272 228 A C -0.460 177.068 177.584 -0.094 0.000 1.782 228 A CA 0.348 52.308 52.037 -0.127 0.000 1.451 228 A CB -1.698 17.276 19.000 -0.043 0.000 1.081 228 A HN 0.384 nan 8.150 nan 0.000 0.611 229 D N 0.197 120.511 120.400 -0.143 0.000 2.478 229 D HA 0.527 5.167 4.640 0.000 0.000 0.263 229 D C 1.082 177.380 176.300 -0.003 0.000 1.153 229 D CA -0.135 53.841 54.000 -0.040 0.000 1.038 229 D CB 0.772 41.554 40.800 -0.029 0.000 1.120 229 D HN 0.081 nan 8.370 nan 0.000 0.564 230 A N -0.458 122.375 122.820 0.020 0.000 2.019 230 A HA -0.153 4.167 4.320 0.000 0.000 0.219 230 A C 2.057 179.673 177.584 0.053 0.000 1.164 230 A CA 1.627 53.692 52.037 0.045 0.000 0.644 230 A CB -0.724 18.291 19.000 0.026 0.000 0.805 230 A HN 0.445 nan 8.150 nan 0.000 0.449 231 R N -0.662 119.802 120.500 -0.059 0.000 2.189 231 R HA -0.045 4.295 4.340 0.000 0.000 0.218 231 R C 0.867 176.752 176.300 -0.691 0.000 1.074 231 R CA 1.678 57.624 56.100 -0.258 0.000 0.991 231 R CB -0.601 29.484 30.300 -0.358 0.000 0.883 231 R HN 0.669 nan 8.270 nan 0.000 0.457 232 H N -3.005 115.820 119.070 -0.410 0.000 2.893 232 H HA 0.293 4.849 4.556 0.000 0.000 0.270 232 H C -1.103 173.910 175.328 -0.526 0.000 1.095 232 H CA 0.111 55.675 56.048 -0.806 0.000 1.186 232 H CB 0.609 29.518 29.762 -1.422 0.000 1.562 232 H HN 0.046 nan 8.280 nan 0.000 0.536 233 Y N 0.680 120.917 120.300 -0.106 0.000 2.436 233 Y HA 0.461 5.011 4.550 0.000 0.000 0.327 233 Y C -1.476 174.443 175.900 0.031 0.000 1.138 233 Y CA -1.119 56.987 58.100 0.010 0.000 1.042 233 Y CB 1.235 39.650 38.460 -0.075 0.000 1.302 233 Y HN -0.135 nan 8.280 nan 0.000 0.439 234 R N 4.366 124.745 120.500 -0.201 0.000 2.740 234 R HA 0.433 4.773 4.340 0.000 0.000 0.273 234 R C -2.014 174.039 176.300 -0.412 0.000 0.998 234 R CA -1.077 54.909 56.100 -0.190 0.000 0.900 234 R CB 1.750 31.860 30.300 -0.317 0.000 1.223 234 R HN 0.615 nan 8.270 nan 0.000 0.466 235 F N -0.001 119.928 119.950 -0.035 0.000 2.404 235 F HA 0.397 4.925 4.527 0.000 0.000 0.354 235 F C 1.304 177.018 175.800 -0.143 0.000 1.122 235 F CA -0.389 57.563 58.000 -0.079 0.000 1.080 235 F CB 1.869 40.876 39.000 0.011 0.000 1.131 235 F HN 0.572 nan 8.300 nan 0.000 0.471 236 G N 2.678 111.450 108.800 -0.046 0.000 2.391 236 G HA2 0.572 4.532 3.960 0.000 0.000 0.305 236 G HA3 0.572 4.532 3.960 0.000 0.000 0.305 236 G C -1.011 173.878 174.900 -0.018 0.000 1.072 236 G CA -0.317 44.737 45.100 -0.076 0.000 1.016 236 G HN 0.866 nan 8.290 nan 0.000 0.418 237 A N 2.133 124.942 122.820 -0.017 0.000 2.465 237 A HA 0.634 4.955 4.320 0.000 0.000 0.292 237 A C 0.678 178.239 177.584 -0.038 0.000 1.041 237 A CA 0.102 52.131 52.037 -0.014 0.000 0.718 237 A CB 1.168 20.171 19.000 0.005 0.000 1.266 237 A HN 1.258 nan 8.150 nan 0.000 0.403 238 S N 0.500 116.176 115.700 -0.039 0.000 2.486 238 S HA 0.132 4.602 4.470 0.000 0.000 0.220 238 S C 0.650 175.228 174.600 -0.036 0.000 1.011 238 S CA 1.013 59.185 58.200 -0.047 0.000 0.921 238 S CB 0.080 63.253 63.200 -0.046 0.000 0.785 238 S HN 0.925 nan 8.310 nan 0.000 0.517 239 S N 0.734 116.418 115.700 -0.027 0.000 2.825 239 S HA 0.432 4.902 4.470 0.000 0.000 0.242 239 S C -0.002 174.584 174.600 -0.023 0.000 0.980 239 S CA -0.487 57.700 58.200 -0.022 0.000 1.107 239 S CB 0.848 64.041 63.200 -0.013 0.000 1.172 239 S HN 0.328 nan 8.310 nan 0.000 0.483 240 L N 0.697 121.899 121.223 -0.035 0.000 2.577 240 L HA 0.501 4.841 4.340 0.000 0.000 0.225 240 L C 1.519 178.355 176.870 -0.057 0.000 1.053 240 L CA 0.797 55.604 54.840 -0.054 0.000 0.866 240 L CB -0.270 41.738 42.059 -0.086 0.000 1.132 240 L HN 0.372 nan 8.230 nan 0.000 0.486 241 L N 0.847 122.042 121.223 -0.047 0.000 2.042 241 L HA -0.075 4.265 4.340 0.000 0.000 0.210 241 L C 2.489 179.343 176.870 -0.028 0.000 1.076 241 L CA 2.275 57.091 54.840 -0.040 0.000 0.749 241 L CB -1.081 40.959 42.059 -0.032 0.000 0.893 241 L HN 0.303 nan 8.230 nan 0.000 0.432 242 A N -1.910 120.897 122.820 -0.021 0.000 1.933 242 A HA -0.223 4.097 4.320 0.000 0.000 0.218 242 A C 2.537 180.115 177.584 -0.010 0.000 1.175 242 A CA 1.892 53.922 52.037 -0.011 0.000 0.628 242 A CB -1.024 17.971 19.000 -0.009 0.000 0.814 242 A HN 0.525 nan 8.150 nan 0.000 0.444 243 S N -0.511 115.177 115.700 -0.019 0.000 2.368 243 S HA -0.076 4.394 4.470 0.000 0.000 0.224 243 S C 1.935 176.522 174.600 -0.022 0.000 1.029 243 S CA 1.328 59.516 58.200 -0.019 0.000 0.988 243 S CB -0.483 62.702 63.200 -0.025 0.000 0.838 243 S HN 0.500 nan 8.310 nan 0.000 0.462 244 L N 0.867 122.069 121.223 -0.035 0.000 2.017 244 L HA -0.082 4.258 4.340 0.000 0.000 0.208 244 L C 2.467 179.336 176.870 -0.002 0.000 1.073 244 L CA 1.164 55.984 54.840 -0.033 0.000 0.745 244 L CB -0.591 41.435 42.059 -0.056 0.000 0.894 244 L HN 0.332 nan 8.230 nan 0.000 0.432 245 L N -0.201 121.026 121.223 0.008 0.000 2.083 245 L HA -0.221 4.119 4.340 0.000 0.000 0.209 245 L C 2.727 179.633 176.870 0.060 0.000 1.083 245 L CA 1.240 56.108 54.840 0.047 0.000 0.752 245 L CB -0.432 41.652 42.059 0.043 0.000 0.899 245 L HN 0.258 nan 8.230 nan 0.000 0.433 246 K N 0.360 120.776 120.400 0.026 0.000 2.057 246 K HA -0.182 4.138 4.320 0.000 0.000 0.207 246 K C 2.131 178.734 176.600 0.006 0.000 1.049 246 K CA 1.307 57.601 56.287 0.013 0.000 0.931 246 K CB -0.088 32.414 32.500 0.002 0.000 0.714 246 K HN 0.268 nan 8.250 nan 0.000 0.440 247 A N 0.907 123.730 122.820 0.005 0.000 2.024 247 A HA -0.106 4.214 4.320 0.000 0.000 0.220 247 A C 1.886 179.475 177.584 0.009 0.000 1.164 247 A CA 1.186 53.224 52.037 0.001 0.000 0.643 247 A CB -0.373 18.623 19.000 -0.005 0.000 0.806 247 A HN 0.334 nan 8.150 nan 0.000 0.451 248 L N -1.558 119.688 121.223 0.038 0.000 2.591 248 L HA 0.225 4.565 4.340 0.000 0.000 0.228 248 L C 1.510 178.406 176.870 0.044 0.000 1.133 248 L CA 0.524 55.411 54.840 0.079 0.000 0.880 248 L CB 0.015 42.164 42.059 0.150 0.000 1.033 248 L HN 0.570 nan 8.230 nan 0.000 0.450 249 G N -0.570 108.204 108.800 -0.043 0.000 2.130 249 G HA2 -0.191 3.769 3.960 0.000 0.000 0.216 249 G HA3 -0.191 3.769 3.960 0.000 0.000 0.216 249 G C 0.059 174.736 174.900 -0.371 0.000 0.999 249 G CA -0.372 44.611 45.100 -0.196 0.000 0.686 249 G HN 0.392 nan 8.290 nan 0.000 0.515 250 H N 0.000 119.064 119.070 -0.011 0.000 2.539 250 H HA 0.000 4.556 4.556 0.000 0.000 0.296 250 H CA 0.000 56.042 56.048 -0.010 0.000 1.023 250 H CB 0.000 29.755 29.762 -0.011 0.000 1.292 250 H HN 0.000 nan 8.280 nan 0.000 0.496