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 2r37_1_A DATA FIRST_RESID 38 DATA SEQUENCE GTIYEYGALT IDGEEYIPFK QYAGKYVLFV NVASYGGLTG QYIELNALQE DATA SEQUENCE ELAPFGLVIL GFPCNQFGKQ EPGENSEILP TLKYVRPGGG FVPNFQLFEK DATA SEQUENCE GDVNGEKEQK FYTFLKNSCP PTSELLGTSD RLFWEPMKVH DIRWNFEKFL DATA SEQUENCE VGPDGIPIMR WHHRTTVSNV KMDILSYMRR QAALGVAENL Y 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 38 G HA2 0.000 nan 3.960 nan 0.000 0.244 38 G HA3 0.000 4.002 3.960 0.070 0.000 0.244 38 G C 0.000 174.901 174.900 0.002 0.000 0.946 38 G CA 0.000 45.122 45.100 0.037 0.000 0.502 39 T N -1.874 112.504 114.554 -0.294 0.000 2.887 39 T HA 0.580 4.972 4.350 0.070 0.000 0.292 39 T C 1.681 176.016 174.700 -0.607 0.000 1.087 39 T CA -0.333 61.559 62.100 -0.345 0.000 1.009 39 T CB 1.534 70.165 68.868 -0.395 0.000 1.203 39 T HN 0.725 nan 8.240 nan 0.000 0.518 40 I N -1.411 118.942 120.570 -0.361 0.000 3.083 40 I HA 0.037 4.249 4.170 0.070 0.000 0.273 40 I C 1.012 177.235 176.117 0.177 0.000 1.297 40 I CA 0.706 62.002 61.300 -0.006 0.000 1.452 40 I CB -0.677 37.407 38.000 0.140 0.000 1.078 40 I HN 0.489 nan 8.210 nan 0.000 0.484 41 Y N 1.727 122.046 120.300 0.031 0.000 2.578 41 Y HA 0.078 4.669 4.550 0.068 0.000 0.297 41 Y C 2.168 177.960 175.900 -0.180 0.000 1.176 41 Y CA 0.007 58.106 58.100 -0.000 0.000 1.315 41 Y CB -0.788 37.664 38.460 -0.013 0.000 1.031 41 Y HN 0.293 nan 8.280 nan 0.000 0.524 42 E N -0.630 119.372 120.200 -0.330 0.000 2.482 42 E HA -0.032 4.360 4.350 0.070 0.000 0.196 42 E C -0.518 175.633 176.600 -0.749 0.000 1.047 42 E CA 0.522 56.519 56.400 -0.672 0.000 0.869 42 E CB -0.147 28.892 29.700 -1.102 0.000 0.836 42 E HN 0.406 nan 8.360 nan 0.000 0.520 43 Y N -0.979 119.297 120.300 -0.040 0.000 2.665 43 Y HA 0.685 5.275 4.550 0.066 0.000 0.336 43 Y C 0.843 176.424 175.900 -0.533 0.000 1.085 43 Y CA -0.984 57.042 58.100 -0.123 0.000 1.096 43 Y CB 1.756 40.271 38.460 0.092 0.000 1.301 43 Y HN -0.139 nan 8.280 nan 0.000 0.493 44 G N -0.669 107.772 108.800 -0.597 0.000 2.548 44 G HA2 0.749 4.751 3.960 0.070 0.000 0.301 44 G HA3 0.749 4.751 3.960 0.070 0.000 0.301 44 G C -2.118 172.453 174.900 -0.548 0.000 1.349 44 G CA -0.313 44.107 45.100 -1.133 0.000 0.792 44 G HN 0.976 nan 8.290 nan 0.000 0.481 45 A N -1.157 121.567 122.820 -0.161 0.000 2.612 45 A HA 0.729 5.091 4.320 0.070 0.000 0.293 45 A C -1.841 176.010 177.584 0.444 0.000 1.075 45 A CA -0.590 51.617 52.037 0.284 0.000 0.680 45 A CB 1.770 20.910 19.000 0.234 0.000 1.279 45 A HN 1.633 nan 8.150 nan 0.000 0.411 46 L N 1.805 123.151 121.223 0.205 0.000 2.305 46 L HA 0.563 4.945 4.340 0.070 0.000 0.281 46 L C 1.119 178.070 176.870 0.134 0.000 1.085 46 L CA 0.541 55.220 54.840 -0.269 0.000 0.813 46 L CB 1.043 42.679 42.059 -0.705 0.000 1.157 46 L HN 0.955 nan 8.230 nan 0.000 0.436 47 T N 1.493 116.018 114.554 -0.049 0.000 2.856 47 T HA 0.075 4.467 4.350 0.070 0.000 0.306 47 T C 1.477 176.085 174.700 -0.153 0.000 1.062 47 T CA -0.008 61.940 62.100 -0.253 0.000 1.083 47 T CB 0.344 69.042 68.868 -0.283 0.000 0.984 47 T HN 0.674 nan 8.240 nan 0.000 0.542 48 I N 0.900 121.359 120.570 -0.185 0.000 2.454 48 I HA -0.153 4.059 4.170 0.070 0.000 0.254 48 I C 1.837 177.913 176.117 -0.067 0.000 1.156 48 I CA 1.743 62.994 61.300 -0.081 0.000 1.433 48 I CB -0.208 37.741 38.000 -0.085 0.000 1.082 48 I HN 0.872 nan 8.210 nan 0.000 0.432 49 D N 0.271 120.615 120.400 -0.093 0.000 2.363 49 D HA 0.010 4.692 4.640 0.070 0.000 0.226 49 D C 1.609 177.874 176.300 -0.058 0.000 1.020 49 D CA 0.844 54.803 54.000 -0.068 0.000 0.892 49 D CB -0.374 40.381 40.800 -0.074 0.000 0.900 49 D HN 0.411 nan 8.370 nan 0.000 0.531 50 G N 0.209 108.965 108.800 -0.074 0.000 2.162 50 G HA2 -0.313 3.689 3.960 0.070 0.000 0.260 50 G HA3 -0.313 3.689 3.960 0.070 0.000 0.260 50 G C 0.911 175.765 174.900 -0.077 0.000 0.976 50 G CA 0.384 45.438 45.100 -0.076 0.000 0.655 50 G HN 0.390 nan 8.290 nan 0.000 0.533 51 E N -0.015 120.141 120.200 -0.074 0.000 2.415 51 E HA 0.127 4.519 4.350 0.070 0.000 0.197 51 E C 0.824 177.403 176.600 -0.035 0.000 1.007 51 E CA 0.621 56.994 56.400 -0.045 0.000 0.890 51 E CB 0.675 30.351 29.700 -0.040 0.000 0.891 51 E HN 0.753 nan 8.360 nan 0.000 0.496 52 E N -0.167 119.995 120.200 -0.064 0.000 2.291 52 E HA 0.179 4.571 4.350 0.070 0.000 0.276 52 E C -1.590 174.995 176.600 -0.025 0.000 0.896 52 E CA -0.444 55.949 56.400 -0.012 0.000 0.774 52 E CB 1.186 30.882 29.700 -0.006 0.000 1.227 52 E HN -0.166 nan 8.360 nan 0.000 0.413 53 Y N 3.539 123.876 120.300 0.061 0.000 2.336 53 Y HA 0.349 4.921 4.550 0.037 0.000 0.335 53 Y C 0.128 176.070 175.900 0.070 0.000 1.046 53 Y CA -0.157 57.992 58.100 0.083 0.000 1.198 53 Y CB 0.879 39.365 38.460 0.044 0.000 1.182 53 Y HN 0.426 nan 8.280 nan 0.000 0.502 54 I N 7.657 128.409 120.570 0.303 0.000 2.328 54 I HA 0.281 4.493 4.170 0.070 0.000 0.287 54 I C -2.419 173.729 176.117 0.051 0.000 1.012 54 I CA -2.319 59.106 61.300 0.208 0.000 1.195 54 I CB 1.293 39.520 38.000 0.378 0.000 1.350 54 I HN 0.376 nan 8.210 nan 0.000 0.464 55 P HA 0.098 nan 4.420 nan 0.000 0.271 55 P C 0.263 177.550 177.300 -0.022 0.000 1.216 55 P CA -0.185 62.838 63.100 -0.127 0.000 0.771 55 P CB 0.358 32.007 31.700 -0.085 0.000 0.864 56 F N 1.638 121.672 119.950 0.140 0.000 2.451 56 F HA -0.055 4.516 4.527 0.074 0.000 0.299 56 F C 2.125 178.083 175.800 0.263 0.000 1.101 56 F CA 0.917 59.087 58.000 0.282 0.000 1.436 56 F CB -1.030 38.196 39.000 0.376 0.000 1.074 56 F HN 0.260 nan 8.300 nan 0.000 0.553 57 K N 1.057 121.589 120.400 0.220 0.000 2.218 57 K HA -0.211 4.151 4.320 0.070 0.000 0.205 57 K C 1.746 178.218 176.600 -0.214 0.000 1.046 57 K CA 1.321 57.494 56.287 -0.190 0.000 0.933 57 K CB -0.443 31.926 32.500 -0.219 0.000 0.728 57 K HN 0.344 nan 8.250 nan 0.000 0.454 58 Q N -1.172 118.509 119.800 -0.197 0.000 2.368 58 Q HA -0.168 4.214 4.340 0.070 0.000 0.210 58 Q C 0.636 176.437 176.000 -0.332 0.000 0.982 58 Q CA 1.313 56.923 55.803 -0.322 0.000 0.884 58 Q CB -0.059 28.400 28.738 -0.466 0.000 0.933 58 Q HN 0.550 nan 8.270 nan 0.000 0.460 59 Y N -0.541 119.835 120.300 0.127 0.000 2.571 59 Y HA 0.347 4.937 4.550 0.067 0.000 0.275 59 Y C 0.698 176.688 175.900 0.150 0.000 1.179 59 Y CA -0.874 57.315 58.100 0.149 0.000 1.242 59 Y CB 0.354 38.924 38.460 0.184 0.000 1.126 59 Y HN -0.053 nan 8.280 nan 0.000 0.524 60 A N 0.644 123.512 122.820 0.079 0.000 2.546 60 A HA 0.367 4.729 4.320 0.070 0.000 0.243 60 A C 1.597 179.236 177.584 0.091 0.000 1.063 60 A CA 1.038 53.072 52.037 -0.005 0.000 0.757 60 A CB -0.651 18.176 19.000 -0.287 0.000 0.991 60 A HN 0.949 nan 8.150 nan 0.000 0.503 61 G N 1.484 110.359 108.800 0.126 0.000 2.176 61 G HA2 -0.194 3.808 3.960 0.070 0.000 0.253 61 G HA3 -0.194 3.808 3.960 0.070 0.000 0.253 61 G C 0.226 175.183 174.900 0.095 0.000 0.979 61 G CA 0.636 45.788 45.100 0.087 0.000 0.641 61 G HN 0.769 nan 8.290 nan 0.000 0.530 62 K N -0.224 120.257 120.400 0.134 0.000 2.208 62 K HA 0.555 4.918 4.320 0.070 0.000 0.247 62 K C -0.604 176.049 176.600 0.089 0.000 0.953 62 K CA -0.936 55.446 56.287 0.159 0.000 0.837 62 K CB 1.268 33.900 32.500 0.220 0.000 1.131 62 K HN 0.139 nan 8.250 nan 0.000 0.431 63 Y N 0.423 120.808 120.300 0.142 0.000 2.377 63 Y HA 0.138 4.730 4.550 0.070 0.000 0.330 63 Y C 0.444 176.378 175.900 0.057 0.000 1.108 63 Y CA -0.253 57.920 58.100 0.120 0.000 1.308 63 Y CB 0.870 39.408 38.460 0.130 0.000 1.216 63 Y HN 0.055 nan 8.280 nan 0.000 0.518 64 V N 5.694 125.713 119.914 0.174 0.000 2.448 64 V HA 0.298 4.460 4.120 0.070 0.000 0.295 64 V C -0.859 175.281 176.094 0.076 0.000 1.025 64 V CA -0.903 61.391 62.300 -0.011 0.000 0.859 64 V CB 1.731 33.474 31.823 -0.135 0.000 0.988 64 V HN 0.471 nan 8.190 nan 0.000 0.431 65 L N 5.781 126.980 121.223 -0.040 0.000 2.294 65 L HA 0.613 4.995 4.340 0.070 0.000 0.283 65 L C -0.855 176.017 176.870 0.003 0.000 1.015 65 L CA 0.130 55.020 54.840 0.082 0.000 0.831 65 L CB 0.581 42.638 42.059 -0.002 0.000 1.217 65 L HN 0.463 nan 8.230 nan 0.000 0.420 66 F N 4.832 124.866 119.950 0.141 0.000 2.420 66 F HA 0.538 5.105 4.527 0.066 0.000 0.352 66 F C 0.090 176.098 175.800 0.347 0.000 1.108 66 F CA -0.377 57.762 58.000 0.231 0.000 1.162 66 F CB 1.285 40.365 39.000 0.133 0.000 1.118 66 F HN 0.120 nan 8.300 nan 0.000 0.510 67 V N 4.239 124.437 119.914 0.473 0.000 2.525 67 V HA 0.264 4.426 4.120 0.070 0.000 0.299 67 V C -0.586 175.720 176.094 0.353 0.000 1.034 67 V CA -1.227 61.264 62.300 0.320 0.000 0.863 67 V CB 1.748 33.627 31.823 0.094 0.000 0.999 67 V HN 0.740 nan 8.190 nan 0.000 0.423 68 N N 4.520 123.364 118.700 0.241 0.000 2.499 68 N HA 0.521 5.303 4.740 0.070 0.000 0.281 68 N C -0.475 174.828 175.510 -0.345 0.000 1.098 68 N CA -0.292 52.813 53.050 0.092 0.000 0.979 68 N CB 2.427 40.914 38.487 -0.000 0.000 1.121 68 N HN 0.591 nan 8.380 nan 0.000 0.466 69 V N -2.118 117.600 119.914 -0.328 0.000 3.074 69 V HA 1.027 5.189 4.120 0.070 0.000 0.314 69 V C -0.406 175.487 176.094 -0.334 0.000 1.117 69 V CA -1.077 60.800 62.300 -0.706 0.000 1.014 69 V CB 1.128 32.782 31.823 -0.281 0.000 1.057 69 V HN 1.086 nan 8.190 nan 0.000 0.438 70 A N 0.994 123.694 122.820 -0.201 0.000 2.594 70 A HA 0.765 5.127 4.320 0.070 0.000 0.295 70 A C 0.188 177.952 177.584 0.299 0.000 1.071 70 A CA 0.105 52.205 52.037 0.106 0.000 0.685 70 A CB 1.518 20.569 19.000 0.084 0.000 1.285 70 A HN 1.043 nan 8.150 nan 0.000 0.405 71 S N -0.583 115.221 115.700 0.174 0.000 2.503 71 S HA 0.110 4.622 4.470 0.070 0.000 0.217 71 S C -0.034 174.397 174.600 -0.281 0.000 0.999 71 S CA 0.926 59.100 58.200 -0.042 0.000 0.914 71 S CB -0.211 62.866 63.200 -0.204 0.000 0.782 71 S HN 0.599 nan 8.310 nan 0.000 0.520 72 Y N 1.516 121.916 120.300 0.166 0.000 2.699 72 Y HA 0.475 5.066 4.550 0.068 0.000 0.282 72 Y C 0.998 177.009 175.900 0.185 0.000 1.058 72 Y CA -0.942 57.244 58.100 0.144 0.000 1.194 72 Y CB 0.174 38.696 38.460 0.103 0.000 1.193 72 Y HN 0.143 nan 8.280 nan 0.000 0.562 73 G N -0.649 108.341 108.800 0.317 0.000 2.451 73 G HA2 0.404 4.406 3.960 0.070 0.000 0.303 73 G HA3 0.404 4.406 3.960 0.070 0.000 0.303 73 G C 1.063 176.130 174.900 0.279 0.000 1.166 73 G CA -0.180 45.136 45.100 0.359 0.000 0.884 73 G HN 0.398 nan 8.290 nan 0.000 0.514 74 G N -0.402 108.578 108.800 0.301 0.000 2.470 74 G HA2 -0.090 3.912 3.960 0.070 0.000 0.220 74 G HA3 -0.090 3.912 3.960 0.070 0.000 0.220 74 G C 1.227 176.182 174.900 0.092 0.000 1.121 74 G CA 0.302 45.513 45.100 0.184 0.000 0.766 74 G HN 0.424 nan 8.290 nan 0.000 0.553 75 L N 0.604 121.873 121.223 0.078 0.000 2.700 75 L HA 0.148 4.530 4.340 0.070 0.000 0.234 75 L C 2.292 178.806 176.870 -0.593 0.000 1.156 75 L CA -0.076 54.638 54.840 -0.209 0.000 0.946 75 L CB 0.216 42.172 42.059 -0.171 0.000 1.216 75 L HN 0.027 nan 8.230 nan 0.000 0.493 76 T N 0.074 114.493 114.554 -0.225 0.000 2.881 76 T HA -0.124 4.268 4.350 0.070 0.000 0.270 76 T C 1.953 176.581 174.700 -0.120 0.000 1.068 76 T CA 1.389 63.440 62.100 -0.081 0.000 1.131 76 T CB -0.132 68.830 68.868 0.157 0.000 0.871 76 T HN 0.587 nan 8.240 nan 0.000 0.479 77 G N 0.853 109.550 108.800 -0.173 0.000 2.498 77 G HA2 -0.195 3.807 3.960 0.070 0.000 0.219 77 G HA3 -0.195 3.807 3.960 0.070 0.000 0.219 77 G C 1.371 176.151 174.900 -0.199 0.000 1.119 77 G CA 0.245 45.244 45.100 -0.169 0.000 0.766 77 G HN 0.481 nan 8.290 nan 0.000 0.552 78 Q N -0.910 118.696 119.800 -0.323 0.000 2.291 78 Q HA -0.139 4.243 4.340 0.070 0.000 0.206 78 Q C 1.933 177.836 176.000 -0.161 0.000 0.976 78 Q CA 0.740 56.359 55.803 -0.307 0.000 0.875 78 Q CB -0.220 28.213 28.738 -0.509 0.000 0.927 78 Q HN 0.655 nan 8.270 nan 0.000 0.450 79 Y N 0.623 120.810 120.300 -0.189 0.000 2.151 79 Y HA -0.280 4.310 4.550 0.068 0.000 0.284 79 Y C 2.010 177.863 175.900 -0.078 0.000 1.166 79 Y CA 1.409 59.473 58.100 -0.060 0.000 1.163 79 Y CB -0.182 38.084 38.460 -0.323 0.000 0.974 79 Y HN 0.120 nan 8.280 nan 0.000 0.511 80 I N -0.266 120.240 120.570 -0.107 0.000 2.179 80 I HA -0.310 3.902 4.170 0.070 0.000 0.242 80 I C 2.076 178.257 176.117 0.105 0.000 1.088 80 I CA 1.689 62.997 61.300 0.013 0.000 1.357 80 I CB -0.417 37.539 38.000 -0.073 0.000 1.051 80 I HN 0.286 nan 8.210 nan 0.000 0.409 81 E N 0.675 120.889 120.200 0.023 0.000 2.150 81 E HA -0.160 4.232 4.350 0.070 0.000 0.193 81 E C 2.324 178.933 176.600 0.014 0.000 0.985 81 E CA 0.950 57.351 56.400 0.002 0.000 0.814 81 E CB -0.078 29.587 29.700 -0.059 0.000 0.752 81 E HN 0.485 nan 8.360 nan 0.000 0.466 82 L N 1.091 122.336 121.223 0.037 0.000 2.056 82 L HA -0.168 4.214 4.340 0.070 0.000 0.207 82 L C 2.102 179.037 176.870 0.107 0.000 1.078 82 L CA 0.737 55.570 54.840 -0.013 0.000 0.749 82 L CB -0.374 41.624 42.059 -0.102 0.000 0.901 82 L HN 0.096 nan 8.230 nan 0.000 0.433 83 N N 0.364 119.268 118.700 0.339 0.000 2.061 83 N HA -0.200 4.582 4.740 0.070 0.000 0.193 83 N C 1.852 177.462 175.510 0.167 0.000 1.030 83 N CA 1.736 54.987 53.050 0.336 0.000 0.856 83 N CB -0.374 38.351 38.487 0.397 0.000 1.023 83 N HN 0.325 nan 8.380 nan 0.000 0.424 84 A N 0.405 123.299 122.820 0.123 0.000 1.902 84 A HA -0.108 4.254 4.320 0.070 0.000 0.217 84 A C 2.180 179.788 177.584 0.039 0.000 1.181 84 A CA 1.169 53.248 52.037 0.068 0.000 0.623 84 A CB -0.821 18.209 19.000 0.049 0.000 0.818 84 A HN 0.294 nan 8.150 nan 0.000 0.443 85 L N -0.365 120.866 121.223 0.013 0.000 2.017 85 L HA -0.193 4.189 4.340 0.070 0.000 0.208 85 L C 2.493 179.360 176.870 -0.004 0.000 1.073 85 L CA 2.813 57.642 54.840 -0.019 0.000 0.745 85 L CB -0.851 41.160 42.059 -0.079 0.000 0.894 85 L HN 0.508 nan 8.230 nan 0.000 0.432 86 Q N -0.256 119.544 119.800 0.000 0.000 2.061 86 Q HA -0.234 4.148 4.340 0.070 0.000 0.204 86 Q C 2.355 178.378 176.000 0.038 0.000 0.984 86 Q CA 2.309 58.124 55.803 0.020 0.000 0.846 86 Q CB -0.499 28.282 28.738 0.073 0.000 0.902 86 Q HN 0.564 nan 8.270 nan 0.000 0.421 87 E N -0.468 119.761 120.200 0.047 0.000 2.072 87 E HA -0.166 4.226 4.350 0.070 0.000 0.191 87 E C 1.984 178.594 176.600 0.017 0.000 0.985 87 E CA 1.400 57.818 56.400 0.030 0.000 0.801 87 E CB -0.355 29.366 29.700 0.034 0.000 0.750 87 E HN 0.672 nan 8.360 nan 0.000 0.452 88 E N -0.696 119.526 120.200 0.036 0.000 2.107 88 E HA -0.015 4.378 4.350 0.070 0.000 0.191 88 E C 1.973 178.638 176.600 0.109 0.000 0.982 88 E CA 1.194 57.633 56.400 0.065 0.000 0.809 88 E CB -0.294 29.451 29.700 0.074 0.000 0.756 88 E HN 0.448 nan 8.360 nan 0.000 0.459 89 L N -0.406 120.881 121.223 0.107 0.000 2.640 89 L HA 0.428 4.810 4.340 0.070 0.000 0.230 89 L C 2.152 179.071 176.870 0.082 0.000 1.123 89 L CA 0.624 55.586 54.840 0.203 0.000 0.900 89 L CB -0.338 41.821 42.059 0.167 0.000 1.146 89 L HN 0.212 nan 8.230 nan 0.000 0.484 90 A N 0.981 123.801 122.820 -0.000 0.000 1.917 90 A HA -0.145 4.217 4.320 0.070 0.000 0.219 90 A C -0.091 177.431 177.584 -0.103 0.000 1.182 90 A CA 1.914 53.939 52.037 -0.021 0.000 0.633 90 A CB -1.736 17.254 19.000 -0.017 0.000 0.819 90 A HN 0.318 nan 8.150 nan 0.000 0.448 91 P HA -0.081 nan 4.420 nan 0.000 0.222 91 P C 0.353 177.377 177.300 -0.460 0.000 1.147 91 P CA 0.819 63.636 63.100 -0.472 0.000 0.790 91 P CB -0.108 31.125 31.700 -0.777 0.000 0.780 92 F N -1.885 118.100 119.950 0.058 0.000 2.641 92 F HA 0.470 5.039 4.527 0.070 0.000 0.302 92 F C 1.639 177.518 175.800 0.131 0.000 1.098 92 F CA 0.013 58.057 58.000 0.073 0.000 1.318 92 F CB -0.523 38.496 39.000 0.031 0.000 1.035 92 F HN -0.030 nan 8.300 nan 0.000 0.551 93 G N 0.756 109.687 108.800 0.218 0.000 2.141 93 G HA2 -0.257 3.745 3.960 0.070 0.000 0.231 93 G HA3 -0.257 3.745 3.960 0.070 0.000 0.231 93 G C -0.202 174.860 174.900 0.270 0.000 0.984 93 G CA -0.248 45.005 45.100 0.253 0.000 0.660 93 G HN 0.264 nan 8.290 nan 0.000 0.525 94 L N 1.422 122.764 121.223 0.199 0.000 2.331 94 L HA 0.717 5.099 4.340 0.070 0.000 0.278 94 L C 0.136 177.049 176.870 0.071 0.000 1.106 94 L CA -0.591 54.337 54.840 0.148 0.000 0.824 94 L CB 1.633 43.746 42.059 0.090 0.000 1.142 94 L HN 0.085 nan 8.230 nan 0.000 0.443 95 V N 6.734 126.658 119.914 0.017 0.000 2.487 95 V HA 0.450 4.612 4.120 0.070 0.000 0.298 95 V C 0.081 176.067 176.094 -0.180 0.000 1.028 95 V CA -0.569 61.677 62.300 -0.089 0.000 0.860 95 V CB 1.645 33.346 31.823 -0.203 0.000 0.991 95 V HN 0.592 nan 8.190 nan 0.000 0.427 96 I N 5.701 126.166 120.570 -0.174 0.000 2.353 96 I HA 0.468 4.680 4.170 0.070 0.000 0.293 96 I C -0.639 175.372 176.117 -0.175 0.000 0.992 96 I CA -0.393 60.739 61.300 -0.279 0.000 1.268 96 I CB 1.329 38.993 38.000 -0.560 0.000 1.387 96 I HN 0.328 nan 8.210 nan 0.000 0.478 97 L N 5.625 126.713 121.223 -0.225 0.000 2.356 97 L HA 0.637 5.019 4.340 0.070 0.000 0.277 97 L C 0.223 177.076 176.870 -0.029 0.000 0.996 97 L CA -0.624 54.160 54.840 -0.095 0.000 0.822 97 L CB 1.880 43.706 42.059 -0.389 0.000 1.256 97 L HN 0.654 nan 8.230 nan 0.000 0.413 98 G N 2.043 110.881 108.800 0.064 0.000 2.372 98 G HA2 0.663 4.665 3.960 0.070 0.000 0.323 98 G HA3 0.663 4.665 3.960 0.070 0.000 0.323 98 G C -1.272 173.515 174.900 -0.189 0.000 1.152 98 G CA -0.208 44.958 45.100 0.109 0.000 0.906 98 G HN 0.316 nan 8.290 nan 0.000 0.460 99 F N 2.911 123.077 119.950 0.360 0.000 2.434 99 F HA 0.356 4.920 4.527 0.062 0.000 0.367 99 F C -2.112 173.828 175.800 0.233 0.000 1.093 99 F CA -2.308 55.922 58.000 0.384 0.000 1.085 99 F CB 2.486 41.816 39.000 0.550 0.000 1.322 99 F HN 0.206 nan 8.300 nan 0.000 0.452 100 P HA 0.113 nan 4.420 nan 0.000 0.268 100 P C -0.734 176.670 177.300 0.173 0.000 1.205 100 P CA -0.159 63.053 63.100 0.187 0.000 0.771 100 P CB 0.904 32.703 31.700 0.164 0.000 0.858 101 C N 3.595 122.958 119.300 0.104 0.000 2.701 101 C HA 0.405 4.907 4.460 0.070 0.000 0.336 101 C C 0.688 175.699 174.990 0.035 0.000 1.123 101 C CA -0.397 58.663 59.018 0.070 0.000 1.326 101 C CB 0.646 28.436 27.740 0.083 0.000 1.833 101 C HN 0.556 nan 8.230 nan 0.000 0.473 102 N N 1.865 120.554 118.700 -0.018 0.000 2.251 102 N HA 0.169 4.951 4.740 0.070 0.000 0.217 102 N C 1.086 176.516 175.510 -0.133 0.000 1.124 102 N CA 0.289 53.307 53.050 -0.053 0.000 0.843 102 N CB 0.166 38.626 38.487 -0.046 0.000 1.024 102 N HN 0.833 nan 8.380 nan 0.000 0.501 103 Q N -0.897 118.752 119.800 -0.251 0.000 2.360 103 Q HA 0.151 4.533 4.340 0.070 0.000 0.202 103 Q C -0.713 175.042 176.000 -0.409 0.000 0.915 103 Q CA 0.387 55.984 55.803 -0.343 0.000 0.943 103 Q CB 0.395 28.789 28.738 -0.574 0.000 1.064 103 Q HN 0.281 nan 8.270 nan 0.000 0.511 104 F N 0.013 119.927 119.950 -0.060 0.000 2.434 104 F HA 0.399 4.968 4.527 0.070 0.000 0.367 104 F C 0.933 176.509 175.800 -0.374 0.000 1.093 104 F CA -0.715 57.033 58.000 -0.421 0.000 1.085 104 F CB 1.327 39.641 39.000 -1.144 0.000 1.322 104 F HN 0.034 nan 8.300 nan 0.000 0.452 105 G N 2.013 111.007 108.800 0.322 0.000 2.166 105 G HA2 -0.383 3.619 3.960 0.070 0.000 0.260 105 G HA3 -0.383 3.619 3.960 0.070 0.000 0.260 105 G C 0.593 175.541 174.900 0.080 0.000 0.986 105 G CA 0.295 45.643 45.100 0.413 0.000 0.683 105 G HN 0.688 nan 8.290 nan 0.000 0.527 106 K N -1.637 118.668 120.400 -0.157 0.000 3.257 106 K HA -0.239 4.123 4.320 0.070 0.000 0.270 106 K C 0.896 177.455 176.600 -0.069 0.000 0.984 106 K CA 1.265 57.395 56.287 -0.262 0.000 0.739 106 K CB -0.982 31.227 32.500 -0.485 0.000 1.351 106 K HN 0.717 nan 8.250 nan 0.000 0.463 107 Q N 0.285 120.096 119.800 0.018 0.000 2.220 107 Q HA 0.031 4.413 4.340 0.070 0.000 0.205 107 Q C -0.218 175.903 176.000 0.201 0.000 0.865 107 Q CA 0.109 55.997 55.803 0.142 0.000 0.960 107 Q CB 0.498 29.340 28.738 0.174 0.000 1.097 107 Q HN 0.252 nan 8.270 nan 0.000 0.493 108 E N 0.768 121.040 120.200 0.119 0.000 3.666 108 E HA 0.124 4.516 4.350 0.070 0.000 0.230 108 E C -2.114 174.541 176.600 0.092 0.000 1.235 108 E CA -1.740 54.744 56.400 0.141 0.000 1.096 108 E CB 0.733 30.494 29.700 0.102 0.000 1.287 108 E HN -0.053 nan 8.360 nan 0.000 0.406 109 P HA 0.066 nan 4.420 nan 0.000 0.229 109 P C 0.700 178.030 177.300 0.049 0.000 1.160 109 P CA 0.243 63.361 63.100 0.030 0.000 0.777 109 P CB 0.368 32.058 31.700 -0.016 0.000 0.814 110 G N 0.855 109.712 108.800 0.095 0.000 2.503 110 G HA2 0.136 4.138 3.960 0.070 0.000 0.257 110 G HA3 0.136 4.138 3.960 0.070 0.000 0.257 110 G C 0.121 175.057 174.900 0.060 0.000 1.214 110 G CA -0.316 44.834 45.100 0.083 0.000 0.839 110 G HN -0.051 nan 8.290 nan 0.000 0.559 111 E N 0.548 120.776 120.200 0.047 0.000 2.425 111 E HA -0.028 4.364 4.350 0.070 0.000 0.258 111 E C 1.228 177.854 176.600 0.043 0.000 1.151 111 E CA -0.443 55.981 56.400 0.040 0.000 0.958 111 E CB 0.526 30.244 29.700 0.030 0.000 0.968 111 E HN 0.454 nan 8.360 nan 0.000 0.451 112 N N 0.722 119.446 118.700 0.040 0.000 2.094 112 N HA -0.170 4.612 4.740 0.070 0.000 0.191 112 N C 1.615 177.136 175.510 0.019 0.000 1.023 112 N CA 1.687 54.758 53.050 0.035 0.000 0.857 112 N CB -0.273 38.233 38.487 0.032 0.000 1.013 112 N HN 0.469 nan 8.380 nan 0.000 0.426 113 S N 0.153 115.863 115.700 0.016 0.000 2.507 113 S HA -0.000 4.512 4.470 0.070 0.000 0.235 113 S C 1.441 176.052 174.600 0.017 0.000 0.988 113 S CA 0.651 58.856 58.200 0.009 0.000 0.944 113 S CB -0.102 63.102 63.200 0.008 0.000 0.762 113 S HN 0.338 nan 8.310 nan 0.000 0.526 114 E N 0.349 120.567 120.200 0.030 0.000 2.447 114 E HA 0.279 4.671 4.350 0.070 0.000 0.195 114 E C 1.501 178.128 176.600 0.045 0.000 1.028 114 E CA 0.088 56.515 56.400 0.044 0.000 0.876 114 E CB -0.045 29.688 29.700 0.056 0.000 0.885 114 E HN 0.565 nan 8.360 nan 0.000 0.500 115 I N 0.764 121.353 120.570 0.031 0.000 2.233 115 I HA -0.249 3.963 4.170 0.070 0.000 0.243 115 I C 2.173 178.276 176.117 -0.023 0.000 1.093 115 I CA 1.019 62.331 61.300 0.019 0.000 1.380 115 I CB -0.083 37.937 38.000 0.033 0.000 1.067 115 I HN 0.132 nan 8.210 nan 0.000 0.413 116 L N 0.541 121.742 121.223 -0.037 0.000 2.017 116 L HA -0.135 4.247 4.340 0.070 0.000 0.208 116 L C -0.261 176.579 176.870 -0.051 0.000 1.073 116 L CA 1.576 56.370 54.840 -0.078 0.000 0.745 116 L CB -1.923 40.079 42.059 -0.095 0.000 0.894 116 L HN 0.177 nan 8.230 nan 0.000 0.432 117 P HA -0.148 nan 4.420 nan 0.000 0.215 117 P C 1.565 178.949 177.300 0.140 0.000 1.153 117 P CA 1.504 64.689 63.100 0.142 0.000 0.853 117 P CB -0.143 31.649 31.700 0.152 0.000 0.788 118 T N -0.174 114.418 114.554 0.062 0.000 2.746 118 T HA -0.101 4.291 4.350 0.070 0.000 0.267 118 T C 1.785 176.448 174.700 -0.061 0.000 1.039 118 T CA 1.101 63.214 62.100 0.021 0.000 1.142 118 T CB -0.932 67.929 68.868 -0.011 0.000 0.866 118 T HN 0.074 nan 8.240 nan 0.000 0.444 119 L N 0.534 121.692 121.223 -0.108 0.000 2.046 119 L HA -0.063 4.319 4.340 0.070 0.000 0.208 119 L C 2.699 179.526 176.870 -0.071 0.000 1.077 119 L CA 1.349 56.100 54.840 -0.147 0.000 0.747 119 L CB -0.447 41.491 42.059 -0.202 0.000 0.896 119 L HN 0.200 nan 8.230 nan 0.000 0.432 120 K N -0.680 119.635 120.400 -0.143 0.000 2.103 120 K HA -0.140 4.222 4.320 0.070 0.000 0.204 120 K C 1.486 177.833 176.600 -0.422 0.000 1.052 120 K CA 1.347 57.433 56.287 -0.335 0.000 0.945 120 K CB 0.136 32.287 32.500 -0.581 0.000 0.722 120 K HN 0.200 nan 8.250 nan 0.000 0.443 121 Y N -1.471 118.824 120.300 -0.009 0.000 2.453 121 Y HA 0.152 4.743 4.550 0.068 0.000 0.247 121 Y C 1.250 177.150 175.900 0.001 0.000 1.124 121 Y CA -0.360 57.739 58.100 -0.002 0.000 1.243 121 Y CB 1.122 39.582 38.460 -0.001 0.000 1.213 121 Y HN -0.164 nan 8.280 nan 0.000 0.523 122 V N -1.038 118.938 119.914 0.103 0.000 3.264 122 V HA 0.300 4.462 4.120 0.070 0.000 0.217 122 V C 0.095 176.187 176.094 -0.004 0.000 1.236 122 V CA -0.024 62.316 62.300 0.068 0.000 1.287 122 V CB 0.848 32.723 31.823 0.087 0.000 1.241 122 V HN -0.025 nan 8.190 nan 0.000 0.518 123 R N 0.260 120.703 120.500 -0.095 0.000 2.518 123 R HA 0.308 4.690 4.340 0.070 0.000 0.287 123 R C -2.617 173.560 176.300 -0.205 0.000 1.135 123 R CA -1.354 54.662 56.100 -0.140 0.000 0.967 123 R CB 2.576 32.771 30.300 -0.175 0.000 1.212 123 R HN 0.093 nan 8.270 nan 0.000 0.422 124 P HA -0.029 nan 4.420 nan 0.000 0.219 124 P C 0.442 177.687 177.300 -0.091 0.000 1.146 124 P CA 1.548 64.534 63.100 -0.190 0.000 0.808 124 P CB 0.237 31.713 31.700 -0.373 0.000 0.779 125 G N -1.688 107.076 108.800 -0.060 0.000 2.593 125 G HA2 0.053 4.055 3.960 0.070 0.000 0.237 125 G HA3 0.053 4.055 3.960 0.070 0.000 0.237 125 G C 0.730 175.628 174.900 -0.003 0.000 1.312 125 G CA -0.032 45.057 45.100 -0.018 0.000 0.896 125 G HN 0.674 nan 8.290 nan 0.000 0.574 126 G N -1.427 107.373 108.800 0.001 0.000 2.187 126 G HA2 0.352 4.354 3.960 0.070 0.000 0.261 126 G HA3 0.352 4.354 3.960 0.070 0.000 0.261 126 G C 1.894 176.780 174.900 -0.024 0.000 1.000 126 G CA 1.042 46.145 45.100 0.005 0.000 0.718 126 G HN 3.124 nan 8.290 nan 0.000 0.519 127 G N -1.719 107.016 108.800 -0.108 0.000 2.157 127 G HA2 -0.058 3.944 3.960 0.070 0.000 0.239 127 G HA3 -0.058 3.944 3.960 0.070 0.000 0.239 127 G C 0.408 175.215 174.900 -0.154 0.000 0.982 127 G CA 0.297 45.288 45.100 -0.183 0.000 0.650 127 G HN 1.852 nan 8.290 nan 0.000 0.527 128 F N 1.426 121.254 119.950 -0.203 0.000 2.608 128 F HA 0.453 5.021 4.527 0.069 0.000 0.380 128 F C 0.386 176.055 175.800 -0.219 0.000 1.083 128 F CA 0.213 58.106 58.000 -0.178 0.000 1.266 128 F CB 0.826 39.726 39.000 -0.167 0.000 1.076 128 F HN 0.084 nan 8.300 nan 0.000 0.574 129 V N 7.867 127.104 119.914 -1.128 0.000 2.577 129 V HA 0.335 4.497 4.120 0.070 0.000 0.303 129 V C -2.205 173.187 176.094 -1.170 0.000 1.042 129 V CA -1.943 59.817 62.300 -0.901 0.000 0.872 129 V CB 1.720 33.248 31.823 -0.492 0.000 0.998 129 V HN 0.639 nan 8.190 nan 0.000 0.423 130 P HA 0.138 nan 4.420 nan 0.000 0.268 130 P C 0.007 177.029 177.300 -0.464 0.000 1.205 130 P CA -0.053 62.674 63.100 -0.622 0.000 0.771 130 P CB 0.405 31.680 31.700 -0.708 0.000 0.858 131 N N 1.976 120.549 118.700 -0.212 0.000 2.276 131 N HA 0.094 4.876 4.740 0.070 0.000 0.212 131 N C -0.496 175.055 175.510 0.069 0.000 1.127 131 N CA -0.344 52.666 53.050 -0.066 0.000 0.834 131 N CB -0.649 37.847 38.487 0.014 0.000 1.014 131 N HN 0.356 nan 8.380 nan 0.000 0.491 132 F N -2.807 117.132 119.950 -0.018 0.000 2.620 132 F HA 0.657 5.225 4.527 0.070 0.000 0.320 132 F C -0.011 175.756 175.800 -0.056 0.000 1.069 132 F CA -1.820 56.165 58.000 -0.024 0.000 0.953 132 F CB 0.819 39.817 39.000 -0.004 0.000 1.322 132 F HN -0.246 nan 8.300 nan 0.000 0.479 133 Q N 1.874 121.724 119.800 0.082 0.000 2.296 133 Q HA 0.460 4.842 4.340 0.070 0.000 0.262 133 Q C -1.388 174.492 176.000 -0.201 0.000 0.981 133 Q CA 0.093 55.800 55.803 -0.160 0.000 0.905 133 Q CB 0.718 29.332 28.738 -0.207 0.000 1.186 133 Q HN 0.743 nan 8.270 nan 0.000 0.399 134 L N 4.497 125.513 121.223 -0.344 0.000 2.334 134 L HA 0.536 4.918 4.340 0.070 0.000 0.275 134 L C -0.407 176.164 176.870 -0.499 0.000 1.036 134 L CA -0.705 53.981 54.840 -0.258 0.000 0.807 134 L CB 0.805 42.783 42.059 -0.136 0.000 1.231 134 L HN 0.614 nan 8.230 nan 0.000 0.438 135 F N -0.366 119.481 119.950 -0.173 0.000 2.572 135 F HA 0.362 4.925 4.527 0.059 0.000 0.342 135 F C 0.732 176.566 175.800 0.057 0.000 1.064 135 F CA -0.836 57.136 58.000 -0.048 0.000 1.008 135 F CB 0.846 39.836 39.000 -0.017 0.000 1.303 135 F HN 0.397 nan 8.300 nan 0.000 0.492 136 E N 0.803 121.178 120.200 0.292 0.000 2.415 136 E HA 0.000 4.392 4.350 0.070 0.000 0.262 136 E C -0.354 176.407 176.600 0.268 0.000 1.038 136 E CA -0.162 56.362 56.400 0.208 0.000 0.921 136 E CB 0.621 30.418 29.700 0.163 0.000 0.950 136 E HN 0.332 nan 8.360 nan 0.000 0.438 137 K N 0.772 121.285 120.400 0.188 0.000 2.436 137 K HA 0.217 4.579 4.320 0.070 0.000 0.275 137 K C -0.104 176.603 176.600 0.179 0.000 0.999 137 K CA 0.319 56.715 56.287 0.181 0.000 0.980 137 K CB 0.466 33.038 32.500 0.119 0.000 0.919 137 K HN 0.617 nan 8.250 nan 0.000 0.484 138 G N 2.271 111.173 108.800 0.170 0.000 2.488 138 G HA2 0.163 4.165 3.960 0.070 0.000 0.301 138 G HA3 0.163 4.165 3.960 0.070 0.000 0.301 138 G C -1.782 173.150 174.900 0.052 0.000 1.339 138 G CA -0.772 44.402 45.100 0.123 0.000 0.803 138 G HN 0.565 nan 8.290 nan 0.000 0.482 139 D N 0.016 120.410 120.400 -0.010 0.000 2.255 139 D HA 0.405 5.087 4.640 0.070 0.000 0.249 139 D C 1.461 177.646 176.300 -0.192 0.000 1.078 139 D CA -0.002 53.936 54.000 -0.105 0.000 0.896 139 D CB 2.055 42.798 40.800 -0.095 0.000 1.194 139 D HN 0.597 nan 8.370 nan 0.000 0.429 140 V N -0.662 119.055 119.914 -0.329 0.000 3.523 140 V HA 0.302 4.464 4.120 0.070 0.000 0.255 140 V C 0.230 176.011 176.094 -0.521 0.000 1.226 140 V CA 0.334 62.313 62.300 -0.534 0.000 1.092 140 V CB 0.100 31.448 31.823 -0.791 0.000 0.817 140 V HN 0.247 nan 8.190 nan 0.000 0.458 141 N N 0.309 118.650 118.700 -0.599 0.000 2.469 141 N HA 0.721 5.503 4.740 0.070 0.000 0.286 141 N C 0.184 175.416 175.510 -0.463 0.000 1.275 141 N CA 0.740 53.335 53.050 -0.759 0.000 0.790 141 N CB 1.837 39.241 38.487 -1.804 0.000 1.446 141 N HN 0.686 nan 8.380 nan 0.000 0.501 142 G N -0.351 108.295 108.800 -0.257 0.000 2.728 142 G HA2 -0.278 3.724 3.960 0.070 0.000 0.294 142 G HA3 -0.278 3.724 3.960 0.070 0.000 0.294 142 G C 0.533 175.436 174.900 0.006 0.000 1.342 142 G CA 0.089 45.222 45.100 0.056 0.000 0.866 142 G HN 0.345 nan 8.290 nan 0.000 0.534 143 E N 0.375 120.603 120.200 0.047 0.000 2.160 143 E HA -0.082 4.310 4.350 0.070 0.000 0.195 143 E C 1.926 178.526 176.600 -0.001 0.000 0.991 143 E CA 1.850 58.263 56.400 0.023 0.000 0.810 143 E CB -0.128 29.593 29.700 0.034 0.000 0.742 143 E HN 0.504 nan 8.360 nan 0.000 0.466 144 K N 0.977 121.374 120.400 -0.006 0.000 2.440 144 K HA 0.131 4.493 4.320 0.070 0.000 0.206 144 K C 0.407 176.977 176.600 -0.051 0.000 1.025 144 K CA -0.031 56.247 56.287 -0.015 0.000 1.135 144 K CB -0.128 32.374 32.500 0.004 0.000 0.856 144 K HN 0.642 nan 8.250 nan 0.000 0.502 145 E N 0.999 121.143 120.200 -0.094 0.000 2.415 145 E HA -0.025 4.367 4.350 0.070 0.000 0.262 145 E C -0.655 175.847 176.600 -0.164 0.000 1.038 145 E CA -0.075 56.230 56.400 -0.158 0.000 0.921 145 E CB 0.469 30.042 29.700 -0.212 0.000 0.950 145 E HN 0.055 nan 8.360 nan 0.000 0.438 146 Q N 1.558 121.218 119.800 -0.232 0.000 2.337 146 Q HA -0.001 4.381 4.340 0.070 0.000 0.270 146 Q C 0.736 176.450 176.000 -0.477 0.000 1.002 146 Q CA -0.338 55.261 55.803 -0.340 0.000 0.888 146 Q CB 0.867 29.283 28.738 -0.537 0.000 1.222 146 Q HN 0.423 nan 8.270 nan 0.000 0.400 147 K N 2.188 122.402 120.400 -0.310 0.000 2.211 147 K HA -0.125 4.237 4.320 0.070 0.000 0.203 147 K C 1.685 177.913 176.600 -0.620 0.000 1.050 147 K CA 1.217 57.337 56.287 -0.277 0.000 0.945 147 K CB -0.212 32.282 32.500 -0.010 0.000 0.732 147 K HN 0.664 nan 8.250 nan 0.000 0.451 148 F N -1.711 117.803 119.950 -0.727 0.000 2.293 148 F HA -0.075 4.489 4.527 0.062 0.000 0.300 148 F C 1.921 177.271 175.800 -0.750 0.000 1.086 148 F CA 0.511 57.856 58.000 -1.092 0.000 1.375 148 F CB -0.844 37.767 39.000 -0.648 0.000 1.045 148 F HN -0.167 nan 8.300 nan 0.000 0.516 149 Y N 1.761 121.427 120.300 -1.057 0.000 2.337 149 Y HA -0.069 4.520 4.550 0.066 0.000 0.293 149 Y C 2.597 178.183 175.900 -0.523 0.000 1.123 149 Y CA 1.376 59.015 58.100 -0.768 0.000 1.201 149 Y CB -1.029 36.980 38.460 -0.752 0.000 1.011 149 Y HN 0.109 nan 8.280 nan 0.000 0.545 150 T N 0.386 114.771 114.554 -0.281 0.000 2.665 150 T HA -0.263 4.129 4.350 0.070 0.000 0.268 150 T C 1.674 176.274 174.700 -0.165 0.000 1.035 150 T CA 1.756 63.744 62.100 -0.186 0.000 1.151 150 T CB -0.771 68.017 68.868 -0.133 0.000 0.862 150 T HN 0.341 nan 8.240 nan 0.000 0.438 151 F N 1.763 121.504 119.950 -0.348 0.000 2.075 151 F HA -0.003 4.566 4.527 0.069 0.000 0.297 151 F C 1.975 177.584 175.800 -0.318 0.000 1.113 151 F CA 1.079 58.912 58.000 -0.278 0.000 1.218 151 F CB -0.652 38.179 39.000 -0.282 0.000 0.984 151 F HN 0.036 nan 8.300 nan 0.000 0.472 152 L N 0.322 121.149 121.223 -0.659 0.000 2.012 152 L HA -0.257 4.125 4.340 0.070 0.000 0.210 152 L C 2.532 179.023 176.870 -0.632 0.000 1.073 152 L CA 1.810 56.103 54.840 -0.912 0.000 0.748 152 L CB -0.798 40.453 42.059 -1.347 0.000 0.891 152 L HN 0.101 nan 8.230 nan 0.000 0.431 153 K N -0.148 120.005 120.400 -0.411 0.000 2.097 153 K HA -0.127 4.236 4.320 0.070 0.000 0.206 153 K C 1.566 178.165 176.600 -0.002 0.000 1.049 153 K CA 1.165 57.438 56.287 -0.022 0.000 0.933 153 K CB -0.198 32.301 32.500 -0.002 0.000 0.717 153 K HN 0.360 nan 8.250 nan 0.000 0.442 154 N N 0.445 119.024 118.700 -0.202 0.000 2.398 154 N HA -0.044 4.738 4.740 0.070 0.000 0.188 154 N C 1.405 176.746 175.510 -0.281 0.000 1.122 154 N CA 0.646 53.506 53.050 -0.317 0.000 0.866 154 N CB 0.519 38.825 38.487 -0.302 0.000 0.970 154 N HN 0.184 nan 8.380 nan 0.000 0.462 155 S N -1.191 114.334 115.700 -0.291 0.000 2.501 155 S HA 0.120 4.632 4.470 0.070 0.000 0.220 155 S C 0.852 175.384 174.600 -0.114 0.000 0.997 155 S CA -0.243 57.785 58.200 -0.287 0.000 0.919 155 S CB 0.125 63.015 63.200 -0.516 0.000 0.778 155 S HN 0.109 nan 8.310 nan 0.000 0.523 156 C N 1.696 120.998 119.300 0.003 0.000 2.994 156 C HA 0.684 5.186 4.460 0.070 0.000 0.305 156 C C -2.712 172.356 174.990 0.130 0.000 1.251 156 C CA -1.612 57.430 59.018 0.039 0.000 1.478 156 C CB 1.542 29.298 27.740 0.026 0.000 1.922 156 C HN 0.272 nan 8.230 nan 0.000 0.472 157 P HA 0.198 nan 4.420 nan 0.000 0.269 157 P C -2.367 174.900 177.300 -0.054 0.000 1.217 157 P CA -0.476 62.623 63.100 -0.001 0.000 0.783 157 P CB -0.169 31.507 31.700 -0.040 0.000 0.898 158 P HA 0.016 nan 4.420 nan 0.000 0.275 158 P C 0.635 177.908 177.300 -0.045 0.000 1.266 158 P CA 0.086 63.128 63.100 -0.097 0.000 0.793 158 P CB 0.181 31.790 31.700 -0.151 0.000 1.074 159 T N -3.847 110.711 114.554 0.005 0.000 3.081 159 T HA 0.143 4.536 4.350 0.070 0.000 0.255 159 T C 0.706 175.496 174.700 0.151 0.000 1.113 159 T CA 0.341 62.481 62.100 0.067 0.000 1.082 159 T CB -0.494 68.429 68.868 0.091 0.000 0.939 159 T HN 0.647 nan 8.240 nan 0.000 0.506 160 S N -0.467 115.301 115.700 0.113 0.000 2.588 160 S HA 0.493 5.005 4.470 0.070 0.000 0.269 160 S C 0.280 174.911 174.600 0.053 0.000 1.157 160 S CA -0.588 57.674 58.200 0.102 0.000 0.824 160 S CB 1.886 65.200 63.200 0.190 0.000 1.126 160 S HN 0.018 nan 8.310 nan 0.000 0.464 161 E N 0.288 120.506 120.200 0.031 0.000 2.152 161 E HA 0.048 4.440 4.350 0.070 0.000 0.192 161 E C 0.451 177.072 176.600 0.036 0.000 0.983 161 E CA 0.710 57.121 56.400 0.017 0.000 0.818 161 E CB -0.119 29.584 29.700 0.005 0.000 0.758 161 E HN 0.585 nan 8.360 nan 0.000 0.467 162 L N 1.117 122.373 121.223 0.055 0.000 2.313 162 L HA 0.196 4.578 4.340 0.070 0.000 0.282 162 L C 0.360 177.289 176.870 0.098 0.000 1.092 162 L CA 0.039 54.917 54.840 0.063 0.000 0.831 162 L CB 0.860 42.954 42.059 0.058 0.000 1.159 162 L HN 0.136 nan 8.230 nan 0.000 0.442 163 L N 4.764 126.043 121.223 0.093 0.000 2.095 163 L HA 0.446 4.828 4.340 0.070 0.000 0.204 163 L C 1.259 178.211 176.870 0.135 0.000 1.080 163 L CA 1.296 56.221 54.840 0.141 0.000 0.759 163 L CB -0.883 41.254 42.059 0.130 0.000 0.914 163 L HN 0.964 nan 8.230 nan 0.000 0.439 164 G N -1.518 107.324 108.800 0.069 0.000 2.331 164 G HA2 -0.045 3.957 3.960 0.070 0.000 0.479 164 G HA3 -0.045 3.957 3.960 0.070 0.000 0.479 164 G C -0.428 174.470 174.900 -0.002 0.000 1.262 164 G CA -0.419 44.704 45.100 0.037 0.000 1.029 164 G HN 0.201 nan 8.290 nan 0.000 0.487 165 T N -1.444 113.099 114.554 -0.019 0.000 2.817 165 T HA 0.551 4.943 4.350 0.070 0.000 0.293 165 T C 1.761 176.408 174.700 -0.088 0.000 0.964 165 T CA 0.895 62.967 62.100 -0.046 0.000 1.085 165 T CB 1.423 70.268 68.868 -0.038 0.000 0.921 165 T HN 2.022 nan 8.240 nan 0.000 0.502 166 S N 1.841 117.459 115.700 -0.137 0.000 2.447 166 S HA -0.159 4.353 4.470 0.070 0.000 0.233 166 S C 1.563 175.970 174.600 -0.322 0.000 1.006 166 S CA 0.803 58.857 58.200 -0.244 0.000 0.957 166 S CB -0.531 62.531 63.200 -0.229 0.000 0.773 166 S HN 0.905 nan 8.310 nan 0.000 0.507 167 D N 2.131 122.392 120.400 -0.232 0.000 2.265 167 D HA -0.203 4.479 4.640 0.070 0.000 0.208 167 D C 1.725 177.789 176.300 -0.393 0.000 0.977 167 D CA 0.859 54.698 54.000 -0.268 0.000 0.871 167 D CB -0.465 40.266 40.800 -0.115 0.000 0.925 167 D HN 0.492 nan 8.370 nan 0.000 0.485 168 R N -0.196 120.172 120.500 -0.220 0.000 2.300 168 R HA 0.270 4.652 4.340 0.070 0.000 0.199 168 R C 0.372 176.637 176.300 -0.057 0.000 0.920 168 R CA -0.015 56.095 56.100 0.017 0.000 1.046 168 R CB 0.519 31.000 30.300 0.301 0.000 0.984 168 R HN 0.217 nan 8.270 nan 0.000 0.493 169 L N 1.389 122.337 121.223 -0.459 0.000 2.301 169 L HA 0.363 4.745 4.340 0.070 0.000 0.278 169 L C -0.666 175.739 176.870 -0.776 0.000 1.022 169 L CA -0.552 53.968 54.840 -0.534 0.000 0.854 169 L CB 0.836 42.366 42.059 -0.881 0.000 1.226 169 L HN -0.077 nan 8.230 nan 0.000 0.429 170 F N 3.154 123.007 119.950 -0.160 0.000 2.560 170 F HA 0.291 4.860 4.527 0.071 0.000 0.338 170 F C 0.044 175.884 175.800 0.068 0.000 1.201 170 F CA -0.586 57.364 58.000 -0.084 0.000 1.291 170 F CB 0.004 38.975 39.000 -0.048 0.000 1.627 170 F HN 0.489 nan 8.300 nan 0.000 0.588 171 W N 0.079 121.338 121.300 -0.068 0.000 3.005 171 W HA 0.756 5.458 4.660 0.070 0.000 0.343 171 W C -1.830 174.655 176.519 -0.056 0.000 1.243 171 W CA -0.942 56.363 57.345 -0.067 0.000 1.186 171 W CB 1.061 30.453 29.460 -0.113 0.000 1.453 171 W HN -0.232 nan 8.180 nan 0.000 0.575 172 E N 1.703 122.019 120.200 0.194 0.000 2.366 172 E HA 0.420 4.812 4.350 0.070 0.000 0.278 172 E C -2.600 174.117 176.600 0.194 0.000 0.923 172 E CA -1.681 54.777 56.400 0.098 0.000 0.761 172 E CB 2.522 32.229 29.700 0.013 0.000 1.231 172 E HN 0.305 nan 8.360 nan 0.000 0.443 173 P HA 0.386 nan 4.420 nan 0.000 0.284 173 P C -0.334 177.104 177.300 0.230 0.000 1.292 173 P CA -0.626 62.545 63.100 0.118 0.000 0.800 173 P CB 0.822 32.569 31.700 0.079 0.000 1.188 174 M N 0.349 120.033 119.600 0.140 0.000 2.233 174 M HA 0.396 4.918 4.480 0.070 0.000 0.355 174 M C 0.242 176.658 176.300 0.194 0.000 1.191 174 M CA 0.044 55.479 55.300 0.225 0.000 1.101 174 M CB 0.914 33.546 32.600 0.053 0.000 1.592 174 M HN 0.306 nan 8.290 nan 0.000 0.461 175 K N 0.979 121.524 120.400 0.241 0.000 2.508 175 K HA 0.416 4.778 4.320 0.070 0.000 0.260 175 K C 0.624 177.326 176.600 0.169 0.000 0.949 175 K CA -0.822 55.568 56.287 0.171 0.000 0.834 175 K CB 2.817 35.406 32.500 0.150 0.000 1.365 175 K HN 0.290 nan 8.250 nan 0.000 0.437 176 V N 0.830 120.830 119.914 0.144 0.000 2.332 176 V HA -0.238 3.924 4.120 0.070 0.000 0.248 176 V C 1.143 177.249 176.094 0.020 0.000 1.055 176 V CA 1.821 64.166 62.300 0.076 0.000 1.038 176 V CB -0.662 31.190 31.823 0.048 0.000 0.651 176 V HN 0.644 nan 8.190 nan 0.000 0.450 177 H N -1.003 118.100 119.070 0.055 0.000 2.536 177 H HA 0.170 4.768 4.556 0.070 0.000 0.276 177 H C 0.251 175.609 175.328 0.050 0.000 1.019 177 H CA -0.521 55.555 56.048 0.046 0.000 1.159 177 H CB -0.424 29.349 29.762 0.019 0.000 1.373 177 H HN 0.400 nan 8.280 nan 0.000 0.584 178 D N 0.504 120.990 120.400 0.143 0.000 2.423 178 D HA -0.011 4.671 4.640 0.070 0.000 0.238 178 D C 0.653 176.992 176.300 0.066 0.000 1.142 178 D CA 0.058 54.096 54.000 0.064 0.000 0.884 178 D CB 0.854 41.744 40.800 0.151 0.000 1.199 178 D HN 0.214 nan 8.370 nan 0.000 0.438 179 I N 2.854 123.411 120.570 -0.021 0.000 2.752 179 I HA -0.117 4.095 4.170 0.070 0.000 0.289 179 I C 1.927 178.082 176.117 0.064 0.000 1.197 179 I CA 0.038 61.333 61.300 -0.008 0.000 1.432 179 I CB 0.636 38.584 38.000 -0.086 0.000 1.359 179 I HN 0.138 nan 8.210 nan 0.000 0.571 180 R N 5.007 125.519 120.500 0.020 0.000 2.127 180 R HA 0.120 4.502 4.340 0.070 0.000 0.217 180 R C 0.072 176.430 176.300 0.096 0.000 1.074 180 R CA 0.909 57.101 56.100 0.153 0.000 0.991 180 R CB 0.214 30.591 30.300 0.128 0.000 0.895 180 R HN 0.703 nan 8.270 nan 0.000 0.450 181 W N 0.331 121.101 121.300 -0.883 0.000 2.895 181 W HA 0.232 4.937 4.660 0.075 0.000 0.377 181 W C -1.199 174.440 176.519 -1.466 0.000 1.191 181 W CA -0.761 55.829 57.345 -1.259 0.000 1.179 181 W CB 0.886 29.619 29.460 -1.212 0.000 1.469 181 W HN -0.182 nan 8.180 nan 0.000 0.577 182 N N 1.570 119.400 118.700 -1.449 0.000 2.395 182 N HA 0.062 4.844 4.740 0.070 0.000 0.246 182 N C -0.227 175.164 175.510 -0.198 0.000 1.246 182 N CA 1.229 53.840 53.050 -0.732 0.000 0.879 182 N CB -0.066 38.191 38.487 -0.382 0.000 1.098 182 N HN 0.443 nan 8.380 nan 0.000 0.444 183 F N -2.324 117.529 119.950 -0.161 0.000 2.884 183 F HA -0.224 4.347 4.527 0.073 0.000 0.294 183 F C 0.863 176.664 175.800 0.002 0.000 0.723 183 F CA 0.478 58.452 58.000 -0.043 0.000 1.294 183 F CB -1.831 37.167 39.000 -0.004 0.000 1.551 183 F HN 0.542 nan 8.300 nan 0.000 0.363 184 E N 1.642 121.856 120.200 0.023 0.000 2.418 184 E HA 0.342 4.734 4.350 0.070 0.000 0.261 184 E C -0.061 176.591 176.600 0.087 0.000 1.070 184 E CA 0.084 56.497 56.400 0.022 0.000 0.931 184 E CB 0.640 30.291 29.700 -0.081 0.000 0.954 184 E HN 0.280 nan 8.360 nan 0.000 0.439 185 K N 2.815 123.237 120.400 0.037 0.000 2.468 185 K HA 0.402 4.764 4.320 0.070 0.000 0.252 185 K C -1.399 175.250 176.600 0.081 0.000 0.932 185 K CA -0.603 55.799 56.287 0.192 0.000 0.794 185 K CB 1.431 34.047 32.500 0.193 0.000 1.241 185 K HN 0.314 nan 8.250 nan 0.000 0.428 186 F N 1.962 122.137 119.950 0.375 0.000 2.529 186 F HA 0.390 4.960 4.527 0.071 0.000 0.320 186 F C -0.571 175.434 175.800 0.342 0.000 1.118 186 F CA -1.133 57.024 58.000 0.262 0.000 0.915 186 F CB 1.434 40.488 39.000 0.089 0.000 1.161 186 F HN 0.210 nan 8.300 nan 0.000 0.445 187 L N 4.348 125.822 121.223 0.418 0.000 2.275 187 L HA 0.745 5.127 4.340 0.070 0.000 0.288 187 L C -0.989 176.005 176.870 0.206 0.000 1.046 187 L CA -0.452 54.592 54.840 0.340 0.000 0.805 187 L CB 1.247 43.485 42.059 0.299 0.000 1.193 187 L HN 0.407 nan 8.230 nan 0.000 0.426 188 V N 4.833 124.890 119.914 0.239 0.000 2.555 188 V HA 0.722 4.884 4.120 0.070 0.000 0.302 188 V C 0.743 176.900 176.094 0.106 0.000 1.038 188 V CA -0.372 62.017 62.300 0.149 0.000 0.887 188 V CB 1.396 33.340 31.823 0.201 0.000 0.991 188 V HN 0.911 nan 8.190 nan 0.000 0.434 189 G N 3.720 112.525 108.800 0.008 0.000 2.580 189 G HA2 0.421 4.423 3.960 0.070 0.000 0.278 189 G HA3 0.421 4.423 3.960 0.070 0.000 0.278 189 G C -1.557 173.230 174.900 -0.188 0.000 1.212 189 G CA -1.028 43.977 45.100 -0.158 0.000 0.939 189 G HN 0.574 nan 8.290 nan 0.000 0.513 190 P HA -0.024 nan 4.420 nan 0.000 0.230 190 P C 0.592 177.936 177.300 0.073 0.000 1.158 190 P CA 1.014 64.038 63.100 -0.126 0.000 0.769 190 P CB 0.174 31.756 31.700 -0.198 0.000 0.807 191 D N -1.667 118.762 120.400 0.048 0.000 2.339 191 D HA 0.121 4.803 4.640 0.070 0.000 0.217 191 D C 1.429 177.747 176.300 0.030 0.000 1.050 191 D CA 0.279 54.348 54.000 0.116 0.000 0.856 191 D CB -0.906 39.935 40.800 0.069 0.000 0.922 191 D HN 0.186 nan 8.370 nan 0.000 0.518 192 G N 0.400 109.135 108.800 -0.108 0.000 2.159 192 G HA2 -0.273 3.729 3.960 0.070 0.000 0.256 192 G HA3 -0.273 3.729 3.960 0.070 0.000 0.256 192 G C 0.071 174.839 174.900 -0.222 0.000 0.977 192 G CA 0.228 45.006 45.100 -0.536 0.000 0.652 192 G HN 0.448 nan 8.290 nan 0.000 0.531 193 I N 1.597 122.131 120.570 -0.060 0.000 2.359 193 I HA 0.326 4.538 4.170 0.070 0.000 0.294 193 I C -1.990 174.139 176.117 0.020 0.000 0.987 193 I CA -2.576 58.744 61.300 0.032 0.000 1.225 193 I CB 1.699 39.721 38.000 0.036 0.000 1.366 193 I HN -0.175 nan 8.210 nan 0.000 0.466 194 P HA 0.117 nan 4.420 nan 0.000 0.266 194 P C 0.188 177.449 177.300 -0.064 0.000 1.195 194 P CA 0.405 63.470 63.100 -0.058 0.000 0.768 194 P CB 0.913 32.500 31.700 -0.189 0.000 0.838 195 I N 1.957 122.474 120.570 -0.089 0.000 3.136 195 I HA 0.191 4.403 4.170 0.070 0.000 0.262 195 I C 1.047 177.027 176.117 -0.229 0.000 1.132 195 I CA 0.752 61.942 61.300 -0.183 0.000 1.450 195 I CB 0.061 37.839 38.000 -0.371 0.000 1.315 195 I HN 0.354 nan 8.210 nan 0.000 0.460 196 M N -0.606 118.827 119.600 -0.278 0.000 2.833 196 M HA 0.507 5.029 4.480 0.070 0.000 0.270 196 M C -1.175 174.812 176.300 -0.522 0.000 1.209 196 M CA -0.818 54.214 55.300 -0.447 0.000 0.826 196 M CB 2.982 35.177 32.600 -0.675 0.000 1.657 196 M HN -0.149 nan 8.290 nan 0.000 0.492 197 R N 1.016 121.138 120.500 -0.631 0.000 2.621 197 R HA 0.640 5.022 4.340 0.070 0.000 0.284 197 R C -2.236 173.764 176.300 -0.499 0.000 0.998 197 R CA -0.384 55.390 56.100 -0.543 0.000 0.895 197 R CB 1.980 32.002 30.300 -0.463 0.000 1.195 197 R HN 0.870 nan 8.270 nan 0.000 0.450 198 W N 3.578 124.740 121.300 -0.230 0.000 2.666 198 W HA 0.266 4.967 4.660 0.069 0.000 0.334 198 W C 0.351 176.821 176.519 -0.083 0.000 1.051 198 W CA -0.778 56.501 57.345 -0.109 0.000 1.224 198 W CB 1.217 30.639 29.460 -0.063 0.000 1.405 198 W HN 0.517 nan 8.180 nan 0.000 0.513 199 H N 3.627 122.772 119.070 0.127 0.000 2.972 199 H HA -0.102 4.496 4.556 0.071 0.000 0.343 199 H C 1.884 177.246 175.328 0.057 0.000 1.054 199 H CA 1.440 57.518 56.048 0.049 0.000 1.412 199 H CB 0.903 30.635 29.762 -0.049 0.000 1.385 199 H HN 0.534 nan 8.280 nan 0.000 0.600 200 H N 4.745 123.688 119.070 -0.212 0.000 2.422 200 H HA -0.108 4.491 4.556 0.071 0.000 0.298 200 H C 1.277 176.680 175.328 0.126 0.000 1.098 200 H CA 1.160 57.202 56.048 -0.011 0.000 1.315 200 H CB 0.016 29.772 29.762 -0.010 0.000 1.382 200 H HN 0.538 nan 8.280 nan 0.000 0.523 201 R N 0.768 121.245 120.500 -0.039 0.000 2.297 201 R HA 0.084 4.467 4.340 0.070 0.000 0.197 201 R C 0.241 176.552 176.300 0.020 0.000 0.943 201 R CA 0.157 56.266 56.100 0.015 0.000 1.038 201 R CB 0.285 30.561 30.300 -0.040 0.000 0.957 201 R HN 0.155 nan 8.270 nan 0.000 0.484 202 T N 2.249 116.841 114.554 0.064 0.000 2.902 202 T HA -0.019 4.373 4.350 0.070 0.000 0.301 202 T C 0.648 175.316 174.700 -0.052 0.000 1.012 202 T CA 0.291 62.401 62.100 0.018 0.000 1.151 202 T CB 1.008 69.937 68.868 0.101 0.000 0.946 202 T HN 0.280 nan 8.240 nan 0.000 0.542 203 T N 0.699 115.212 114.554 -0.068 0.000 2.926 203 T HA 0.120 4.512 4.350 0.070 0.000 0.307 203 T C 1.641 176.250 174.700 -0.151 0.000 1.059 203 T CA -0.923 61.120 62.100 -0.095 0.000 1.122 203 T CB 0.615 69.438 68.868 -0.075 0.000 0.972 203 T HN 0.253 nan 8.240 nan 0.000 0.545 204 V N 2.598 122.417 119.914 -0.158 0.000 2.469 204 V HA -0.183 3.979 4.120 0.070 0.000 0.251 204 V C 2.939 178.929 176.094 -0.174 0.000 1.064 204 V CA 2.207 64.389 62.300 -0.197 0.000 1.066 204 V CB -1.261 30.465 31.823 -0.161 0.000 0.667 204 V HN 1.029 nan 8.190 nan 0.000 0.461 205 S N 0.683 116.312 115.700 -0.117 0.000 2.370 205 S HA -0.204 4.308 4.470 0.070 0.000 0.226 205 S C 1.890 176.436 174.600 -0.090 0.000 1.033 205 S CA 1.620 59.767 58.200 -0.088 0.000 1.011 205 S CB -0.449 62.716 63.200 -0.059 0.000 0.852 205 S HN 0.621 nan 8.310 nan 0.000 0.457 206 N N 1.136 119.778 118.700 -0.096 0.000 2.216 206 N HA 0.001 4.783 4.740 0.070 0.000 0.183 206 N C 1.711 177.158 175.510 -0.104 0.000 1.017 206 N CA 0.711 53.724 53.050 -0.062 0.000 0.861 206 N CB -0.671 37.800 38.487 -0.027 0.000 0.986 206 N HN 0.198 nan 8.380 nan 0.000 0.428 207 V N 1.646 121.374 119.914 -0.310 0.000 2.295 207 V HA -0.222 3.940 4.120 0.070 0.000 0.246 207 V C 2.455 178.349 176.094 -0.333 0.000 1.049 207 V CA 1.531 63.434 62.300 -0.662 0.000 1.024 207 V CB -0.455 30.760 31.823 -1.013 0.000 0.648 207 V HN 0.361 nan 8.190 nan 0.000 0.447 208 K N -0.255 120.012 120.400 -0.222 0.000 2.032 208 K HA -0.240 4.122 4.320 0.070 0.000 0.209 208 K C 2.270 178.840 176.600 -0.050 0.000 1.048 208 K CA 2.227 58.442 56.287 -0.120 0.000 0.927 208 K CB -0.219 32.226 32.500 -0.092 0.000 0.712 208 K HN 0.436 nan 8.250 nan 0.000 0.441 209 M N 0.886 120.467 119.600 -0.032 0.000 2.117 209 M HA -0.190 4.332 4.480 0.070 0.000 0.262 209 M C 0.971 177.303 176.300 0.053 0.000 1.065 209 M CA 1.886 57.188 55.300 0.003 0.000 1.114 209 M CB -0.045 32.558 32.600 0.005 0.000 1.361 209 M HN 0.114 nan 8.290 nan 0.000 0.408 210 D N 0.584 121.055 120.400 0.119 0.000 2.117 210 D HA -0.108 4.574 4.640 0.070 0.000 0.198 210 D C 1.935 178.374 176.300 0.232 0.000 0.982 210 D CA 1.472 55.611 54.000 0.232 0.000 0.828 210 D CB -0.393 40.692 40.800 0.475 0.000 0.967 210 D HN 0.463 nan 8.370 nan 0.000 0.464 211 I N 0.623 121.307 120.570 0.191 0.000 2.163 211 I HA -0.246 3.966 4.170 0.070 0.000 0.243 211 I C 2.487 178.623 176.117 0.032 0.000 1.085 211 I CA 0.784 62.153 61.300 0.114 0.000 1.347 211 I CB -0.197 37.818 38.000 0.025 0.000 1.044 211 I HN -0.027 nan 8.210 nan 0.000 0.408 212 L N -0.186 121.032 121.223 -0.008 0.000 2.046 212 L HA -0.222 4.160 4.340 0.070 0.000 0.208 212 L C 2.790 179.635 176.870 -0.042 0.000 1.077 212 L CA 1.488 56.286 54.840 -0.070 0.000 0.747 212 L CB -0.519 41.492 42.059 -0.080 0.000 0.896 212 L HN 0.286 nan 8.230 nan 0.000 0.432 213 S N -0.803 114.906 115.700 0.015 0.000 2.356 213 S HA -0.284 4.228 4.470 0.070 0.000 0.223 213 S C 2.077 176.699 174.600 0.037 0.000 1.032 213 S CA 1.347 59.561 58.200 0.023 0.000 1.005 213 S CB -0.398 62.834 63.200 0.054 0.000 0.867 213 S HN 0.467 nan 8.310 nan 0.000 0.449 214 Y N 1.403 121.694 120.300 -0.015 0.000 2.145 214 Y HA -0.072 4.520 4.550 0.071 0.000 0.286 214 Y C 2.294 178.186 175.900 -0.013 0.000 1.145 214 Y CA 2.162 60.264 58.100 0.003 0.000 1.148 214 Y CB -0.364 38.118 38.460 0.036 0.000 0.981 214 Y HN 0.282 nan 8.280 nan 0.000 0.507 215 M N -0.471 119.140 119.600 0.018 0.000 2.159 215 M HA -0.238 4.284 4.480 0.070 0.000 0.263 215 M C 2.260 178.503 176.300 -0.094 0.000 1.063 215 M CA 1.755 57.012 55.300 -0.071 0.000 1.110 215 M CB -0.292 32.198 32.600 -0.184 0.000 1.374 215 M HN 0.160 nan 8.290 nan 0.000 0.411 216 R N -0.339 120.097 120.500 -0.106 0.000 2.075 216 R HA -0.072 4.310 4.340 0.070 0.000 0.232 216 R C 2.303 178.544 176.300 -0.098 0.000 1.126 216 R CA 1.269 57.310 56.100 -0.098 0.000 0.963 216 R CB -0.285 29.962 30.300 -0.088 0.000 0.858 216 R HN 0.372 nan 8.270 nan 0.000 0.435 217 R N 0.268 120.690 120.500 -0.130 0.000 2.091 217 R HA -0.139 4.243 4.340 0.070 0.000 0.238 217 R C 2.352 178.548 176.300 -0.172 0.000 1.136 217 R CA 1.267 57.276 56.100 -0.152 0.000 0.959 217 R CB -0.038 30.147 30.300 -0.192 0.000 0.856 217 R HN 0.197 nan 8.270 nan 0.000 0.437 218 Q N -0.082 119.582 119.800 -0.226 0.000 2.079 218 Q HA -0.068 4.314 4.340 0.070 0.000 0.200 218 Q C 2.134 178.101 176.000 -0.056 0.000 0.974 218 Q CA 1.733 57.445 55.803 -0.152 0.000 0.840 218 Q CB -0.478 28.198 28.738 -0.102 0.000 0.898 218 Q HN 0.331 nan 8.270 nan 0.000 0.430 219 A N 1.230 124.028 122.820 -0.036 0.000 1.883 219 A HA -0.123 4.239 4.320 0.070 0.000 0.217 219 A C 2.345 179.918 177.584 -0.019 0.000 1.186 219 A CA 2.276 54.306 52.037 -0.011 0.000 0.624 219 A CB -0.860 18.133 19.000 -0.012 0.000 0.822 219 A HN 0.369 nan 8.150 nan 0.000 0.444 220 A N -0.831 121.967 122.820 -0.037 0.000 1.933 220 A HA -0.029 4.333 4.320 0.070 0.000 0.218 220 A C 2.084 179.651 177.584 -0.029 0.000 1.175 220 A CA 1.753 53.772 52.037 -0.030 0.000 0.628 220 A CB -0.541 18.436 19.000 -0.039 0.000 0.814 220 A HN 0.706 nan 8.150 nan 0.000 0.444 221 L N -0.024 121.172 121.223 -0.045 0.000 2.291 221 L HA 0.083 4.465 4.340 0.070 0.000 0.214 221 L C 2.186 179.041 176.870 -0.025 0.000 1.120 221 L CA 1.819 56.632 54.840 -0.046 0.000 0.799 221 L CB -1.010 41.008 42.059 -0.068 0.000 0.925 221 L HN 0.276 nan 8.230 nan 0.000 0.446 222 G N -1.243 107.549 108.800 -0.013 0.000 2.404 222 G HA2 -0.138 3.864 3.960 0.070 0.000 0.214 222 G HA3 -0.138 3.864 3.960 0.070 0.000 0.214 222 G C 1.529 176.438 174.900 0.015 0.000 1.189 222 G CA 0.802 45.905 45.100 0.006 0.000 0.789 222 G HN 0.241 nan 8.290 nan 0.000 0.533 223 V N 1.769 121.691 119.914 0.014 0.000 2.282 223 V HA -0.211 3.951 4.120 0.070 0.000 0.249 223 V C 3.367 179.480 176.094 0.030 0.000 1.057 223 V CA 2.301 64.614 62.300 0.021 0.000 1.032 223 V CB -0.862 30.970 31.823 0.016 0.000 0.645 223 V HN 0.471 nan 8.190 nan 0.000 0.447 224 A N -0.405 122.428 122.820 0.023 0.000 1.933 224 A HA -0.200 4.162 4.320 0.070 0.000 0.218 224 A C 2.311 179.932 177.584 0.061 0.000 1.175 224 A CA 2.228 54.288 52.037 0.037 0.000 0.628 224 A CB -0.744 18.259 19.000 0.006 0.000 0.814 224 A HN 0.652 nan 8.150 nan 0.000 0.444 225 E N 0.466 120.684 120.200 0.031 0.000 2.106 225 E HA -0.235 4.157 4.350 0.070 0.000 0.192 225 E C 1.755 178.411 176.600 0.094 0.000 0.984 225 E CA 1.614 58.042 56.400 0.046 0.000 0.806 225 E CB -0.899 28.809 29.700 0.013 0.000 0.750 225 E HN 0.697 nan 8.360 nan 0.000 0.458 226 N N 0.188 118.930 118.700 0.070 0.000 2.106 226 N HA 0.005 4.787 4.740 0.070 0.000 0.188 226 N C 1.921 177.474 175.510 0.072 0.000 1.029 226 N CA 1.129 54.217 53.050 0.064 0.000 0.848 226 N CB -0.322 38.191 38.487 0.044 0.000 1.007 226 N HN 0.399 nan 8.380 nan 0.000 0.423 227 L N -0.571 120.699 121.223 0.078 0.000 2.079 227 L HA -0.165 4.217 4.340 0.070 0.000 0.210 227 L C 1.052 177.972 176.870 0.082 0.000 1.081 227 L CA 0.925 55.807 54.840 0.070 0.000 0.752 227 L CB -0.348 41.756 42.059 0.074 0.000 0.896 227 L HN 0.205 nan 8.230 nan 0.000 0.433 228 Y N 0.000 120.302 120.300 0.003 0.000 2.660 228 Y HA 0.000 4.592 4.550 0.070 0.000 0.201 228 Y CA 0.000 58.102 58.100 0.003 0.000 1.940 228 Y CB 0.000 38.461 38.460 0.002 0.000 1.050 228 Y HN 0.000 nan 8.280 nan 0.000 0.758