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 2goy_1_D DATA FIRST_RESID 27 DATA SEQUENCE PFDLPALASS LADKSPQDIL KAAFEHFGDE LWISFSGAED VVLVDMAWKL DATA SEQUENCE NRNVKVFSLD TGRLHPETYR FIDQVREHYG IAIDVLSPDP RLLEPLVKEK DATA SEQUENCE GLFSFYRDGH GECCGIRKIE PLKRKLAGVR AWATGQRRDQ SPGTRSQVAV DATA SEQUENCE LEIDGAFSTP EKPLYKFNPL SSMTSEEVWG YIRMLELPYN SLHERGYISI DATA SEQUENCE GCEPCTRPVL PNQHEREGRW WWE 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 27 P HA 0.000 nan 4.420 nan 0.000 0.216 27 P C 0.000 177.124 177.300 -0.294 0.000 1.155 27 P CA 0.000 62.847 63.100 -0.422 0.000 0.800 27 P CB 0.000 31.388 31.700 -0.520 0.000 0.726 28 F N 0.303 120.216 119.950 -0.063 0.000 2.539 28 F HA 0.590 5.117 4.527 -0.000 0.000 0.340 28 F C 0.418 176.209 175.800 -0.015 0.000 1.185 28 F CA -0.488 57.494 58.000 -0.031 0.000 1.333 28 F CB 0.092 39.088 39.000 -0.007 0.000 1.152 28 F HN 0.401 nan 8.300 nan 0.000 0.602 29 D N 1.356 121.946 120.400 0.315 0.000 2.692 29 D HA 0.517 5.157 4.640 -0.000 0.000 0.303 29 D C -1.660 174.711 176.300 0.118 0.000 1.278 29 D CA -0.756 53.377 54.000 0.221 0.000 0.852 29 D CB 1.804 42.739 40.800 0.225 0.000 1.375 29 D HN 0.860 nan 8.370 nan 0.000 0.453 30 L N -3.761 117.514 121.223 0.085 0.000 2.323 30 L HA 0.646 4.986 4.340 -0.000 0.000 0.265 30 L C -1.942 174.952 176.870 0.038 0.000 1.012 30 L CA -2.029 52.843 54.840 0.053 0.000 0.820 30 L CB 2.522 44.602 42.059 0.034 0.000 1.334 30 L HN 0.100 nan 8.230 nan 0.000 0.427 31 P HA -0.141 nan 4.420 nan 0.000 0.231 31 P C 1.176 178.482 177.300 0.009 0.000 1.158 31 P CA 1.317 64.433 63.100 0.027 0.000 0.763 31 P CB 0.250 31.977 31.700 0.046 0.000 0.805 32 A N 0.031 122.861 122.820 0.018 0.000 2.125 32 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 32 A C 2.093 179.686 177.584 0.014 0.000 1.156 32 A CA 0.937 52.983 52.037 0.016 0.000 0.671 32 A CB -1.347 17.666 19.000 0.022 0.000 0.794 32 A HN 0.208 nan 8.150 nan 0.000 0.459 33 L N -0.305 120.925 121.223 0.012 0.000 2.083 33 L HA -0.059 4.281 4.340 -0.000 0.000 0.209 33 L C 2.582 179.441 176.870 -0.019 0.000 1.083 33 L CA 2.090 56.935 54.840 0.008 0.000 0.752 33 L CB -0.652 41.400 42.059 -0.011 0.000 0.899 33 L HN 0.317 nan 8.230 nan 0.000 0.433 34 A N -1.844 120.948 122.820 -0.047 0.000 2.070 34 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 34 A C 2.508 180.074 177.584 -0.029 0.000 1.159 34 A CA 1.715 53.713 52.037 -0.065 0.000 0.656 34 A CB -0.788 18.166 19.000 -0.078 0.000 0.800 34 A HN 0.544 nan 8.150 nan 0.000 0.453 35 S N -0.976 114.717 115.700 -0.011 0.000 2.421 35 S HA -0.080 4.390 4.470 -0.000 0.000 0.224 35 S C 2.276 176.881 174.600 0.007 0.000 1.035 35 S CA 1.464 59.664 58.200 -0.000 0.000 0.953 35 S CB -0.387 62.816 63.200 0.005 0.000 0.810 35 S HN 0.660 nan 8.310 nan 0.000 0.497 36 S N 0.649 116.357 115.700 0.013 0.000 2.383 36 S HA 0.031 4.501 4.470 -0.000 0.000 0.227 36 S C 1.358 175.973 174.600 0.026 0.000 1.026 36 S CA 0.946 59.161 58.200 0.024 0.000 0.981 36 S CB -0.348 62.873 63.200 0.036 0.000 0.818 36 S HN 0.428 nan 8.310 nan 0.000 0.472 37 L N 1.739 122.976 121.223 0.023 0.000 2.612 37 L HA 0.468 4.808 4.340 -0.000 0.000 0.230 37 L C 2.291 179.173 176.870 0.020 0.000 1.140 37 L CA 0.557 55.415 54.840 0.031 0.000 0.896 37 L CB -1.162 40.925 42.059 0.047 0.000 1.065 37 L HN 0.356 nan 8.230 nan 0.000 0.447 38 A N 0.234 123.060 122.820 0.010 0.000 1.884 38 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 38 A C 1.776 179.366 177.584 0.010 0.000 1.197 38 A CA 2.417 54.457 52.037 0.005 0.000 0.637 38 A CB -0.377 18.626 19.000 0.004 0.000 0.827 38 A HN 0.482 nan 8.150 nan 0.000 0.450 39 D N -0.675 119.733 120.400 0.014 0.000 2.379 39 D HA 0.083 4.723 4.640 -0.000 0.000 0.208 39 D C 0.002 176.313 176.300 0.019 0.000 1.065 39 D CA -0.044 53.965 54.000 0.015 0.000 0.848 39 D CB 0.041 40.850 40.800 0.014 0.000 0.949 39 D HN 0.372 nan 8.370 nan 0.000 0.509 40 K N 2.092 122.506 120.400 0.024 0.000 2.414 40 K HA 0.086 4.406 4.320 -0.000 0.000 0.272 40 K C 0.974 177.590 176.600 0.027 0.000 0.993 40 K CA -0.019 56.285 56.287 0.029 0.000 0.964 40 K CB 0.865 33.388 32.500 0.038 0.000 0.925 40 K HN 0.061 nan 8.250 nan 0.000 0.487 41 S N 2.094 117.810 115.700 0.027 0.000 2.569 41 S HA 0.008 4.478 4.470 -0.000 0.000 0.274 41 S C -1.778 172.834 174.600 0.021 0.000 1.353 41 S CA -0.938 57.276 58.200 0.023 0.000 1.023 41 S CB 0.519 63.737 63.200 0.029 0.000 0.876 41 S HN 0.312 nan 8.310 nan 0.000 0.540 42 P HA -0.085 nan 4.420 nan 0.000 0.215 42 P C 1.523 178.828 177.300 0.009 0.000 1.157 42 P CA 1.284 64.379 63.100 -0.008 0.000 0.868 42 P CB -0.051 31.617 31.700 -0.054 0.000 0.788 43 Q N -0.566 119.244 119.800 0.017 0.000 2.135 43 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 43 Q C 1.880 177.908 176.000 0.047 0.000 0.981 43 Q CA 1.645 57.470 55.803 0.036 0.000 0.856 43 Q CB -0.854 27.912 28.738 0.047 0.000 0.902 43 Q HN 0.291 nan 8.270 nan 0.000 0.425 44 D N -0.106 120.320 120.400 0.044 0.000 2.117 44 D HA -0.080 4.560 4.640 -0.000 0.000 0.198 44 D C 1.814 178.153 176.300 0.066 0.000 0.982 44 D CA 0.829 54.861 54.000 0.053 0.000 0.828 44 D CB -0.067 40.761 40.800 0.047 0.000 0.967 44 D HN 0.264 nan 8.370 nan 0.000 0.464 45 I N 0.745 121.353 120.570 0.063 0.000 2.335 45 I HA -0.239 3.931 4.170 -0.000 0.000 0.251 45 I C 2.428 178.574 176.117 0.048 0.000 1.129 45 I CA 0.624 61.978 61.300 0.090 0.000 1.402 45 I CB -0.122 37.936 38.000 0.097 0.000 1.069 45 I HN 0.010 nan 8.210 nan 0.000 0.424 46 L N 0.467 121.705 121.223 0.025 0.000 2.027 46 L HA -0.199 4.140 4.340 -0.000 0.000 0.206 46 L C 2.626 179.571 176.870 0.125 0.000 1.074 46 L CA 1.453 56.296 54.840 0.004 0.000 0.745 46 L CB -0.466 41.663 42.059 0.116 0.000 0.898 46 L HN 0.172 nan 8.230 nan 0.000 0.433 47 K N 0.047 120.538 120.400 0.153 0.000 2.044 47 K HA -0.234 4.086 4.320 -0.000 0.000 0.210 47 K C 2.175 178.873 176.600 0.162 0.000 1.049 47 K CA 1.576 57.962 56.287 0.166 0.000 0.927 47 K CB -0.374 32.179 32.500 0.089 0.000 0.713 47 K HN 0.309 nan 8.250 nan 0.000 0.443 48 A N 1.718 124.611 122.820 0.122 0.000 1.859 48 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 48 A C 2.447 180.109 177.584 0.129 0.000 1.198 48 A CA 2.311 54.446 52.037 0.163 0.000 0.629 48 A CB -1.002 18.086 19.000 0.146 0.000 0.830 48 A HN 0.383 nan 8.150 nan 0.000 0.446 49 A N -1.364 121.337 122.820 -0.198 0.000 1.883 49 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 49 A C 2.042 179.532 177.584 -0.157 0.000 1.186 49 A CA 1.633 53.304 52.037 -0.610 0.000 0.624 49 A CB -0.912 17.056 19.000 -1.720 0.000 0.822 49 A HN 0.520 nan 8.150 nan 0.000 0.444 50 F N 0.139 120.029 119.950 -0.100 0.000 2.250 50 F HA -0.170 4.357 4.527 -0.000 0.000 0.301 50 F C 2.453 178.279 175.800 0.043 0.000 1.077 50 F CA 1.623 59.606 58.000 -0.028 0.000 1.348 50 F CB -0.065 38.894 39.000 -0.069 0.000 1.040 50 F HN 0.364 nan 8.300 nan 0.000 0.509 51 E N -0.875 119.485 120.200 0.268 0.000 2.008 51 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 51 E C 1.956 178.630 176.600 0.124 0.000 0.986 51 E CA 1.413 57.922 56.400 0.181 0.000 0.807 51 E CB -0.244 29.570 29.700 0.190 0.000 0.766 51 E HN 0.438 nan 8.360 nan 0.000 0.450 52 H N -0.800 118.290 119.070 0.034 0.000 2.353 52 H HA -0.080 4.476 4.556 -0.000 0.000 0.300 52 H C 1.286 176.383 175.328 -0.384 0.000 1.090 52 H CA 1.304 57.252 56.048 -0.166 0.000 1.327 52 H CB -0.104 29.577 29.762 -0.135 0.000 1.383 52 H HN 0.150 nan 8.280 nan 0.000 0.508 53 F N -0.649 119.369 119.950 0.113 0.000 2.678 53 F HA 0.293 4.820 4.527 -0.000 0.000 0.305 53 F C 1.852 177.672 175.800 0.033 0.000 1.090 53 F CA 0.176 58.213 58.000 0.060 0.000 1.272 53 F CB 0.251 39.275 39.000 0.040 0.000 1.060 53 F HN 0.318 nan 8.300 nan 0.000 0.576 54 G N 1.205 110.120 108.800 0.191 0.000 2.602 54 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.306 54 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.306 54 G C 0.442 175.457 174.900 0.191 0.000 1.301 54 G CA 0.764 45.972 45.100 0.179 0.000 0.974 54 G HN 0.270 nan 8.290 nan 0.000 0.547 55 D N 0.984 121.458 120.400 0.125 0.000 2.390 55 D HA 0.090 4.730 4.640 -0.000 0.000 0.235 55 D C 1.965 178.255 176.300 -0.018 0.000 1.040 55 D CA 0.884 54.923 54.000 0.065 0.000 0.923 55 D CB 0.065 40.876 40.800 0.017 0.000 0.886 55 D HN 0.608 nan 8.370 nan 0.000 0.532 56 E N -0.301 119.932 120.200 0.055 0.000 2.478 56 E HA -0.003 4.346 4.350 -0.000 0.000 0.194 56 E C 0.273 176.922 176.600 0.082 0.000 1.045 56 E CA -0.268 56.193 56.400 0.101 0.000 0.868 56 E CB 0.307 30.136 29.700 0.215 0.000 0.885 56 E HN 0.123 nan 8.360 nan 0.000 0.505 57 L N 1.109 122.305 121.223 -0.045 0.000 2.360 57 L HA 0.144 4.484 4.340 -0.000 0.000 0.276 57 L C -1.060 175.708 176.870 -0.171 0.000 1.121 57 L CA 0.136 54.898 54.840 -0.131 0.000 0.845 57 L CB 0.184 41.963 42.059 -0.467 0.000 1.143 57 L HN -0.081 nan 8.230 nan 0.000 0.452 58 W N 5.971 127.325 121.300 0.090 0.000 2.433 58 W HA 0.476 5.136 4.660 -0.000 0.000 0.315 58 W C -0.417 176.269 176.519 0.278 0.000 1.087 58 W CA -0.642 56.837 57.345 0.223 0.000 1.205 58 W CB 1.175 30.807 29.460 0.287 0.000 1.288 58 W HN 0.214 nan 8.180 nan 0.000 0.504 59 I N 3.183 123.991 120.570 0.398 0.000 2.331 59 I HA 0.092 4.262 4.170 -0.000 0.000 0.292 59 I C 0.415 176.623 176.117 0.152 0.000 0.998 59 I CA -0.614 60.810 61.300 0.206 0.000 1.267 59 I CB 0.974 39.005 38.000 0.051 0.000 1.386 59 I HN 0.246 nan 8.210 nan 0.000 0.476 60 S N 7.536 123.257 115.700 0.034 0.000 2.416 60 S HA 0.373 4.843 4.470 -0.000 0.000 0.287 60 S C -0.685 173.833 174.600 -0.137 0.000 1.139 60 S CA -0.379 57.622 58.200 -0.330 0.000 1.058 60 S CB -0.198 63.019 63.200 0.028 0.000 0.967 60 S HN 0.401 nan 8.310 nan 0.000 0.495 61 F N 4.986 124.704 119.950 -0.387 0.000 2.403 61 F HA 0.366 4.893 4.527 -0.000 0.000 0.355 61 F C 1.009 176.706 175.800 -0.171 0.000 1.119 61 F CA -0.750 57.119 58.000 -0.218 0.000 1.007 61 F CB 1.186 40.072 39.000 -0.190 0.000 1.194 61 F HN 0.655 nan 8.300 nan 0.000 0.443 62 S N 3.263 118.781 115.700 -0.304 0.000 2.634 62 S HA 0.246 4.716 4.470 -0.000 0.000 0.221 62 S C 1.252 175.528 174.600 -0.540 0.000 0.952 62 S CA 0.243 58.223 58.200 -0.367 0.000 0.930 62 S CB 0.178 63.311 63.200 -0.111 0.000 0.780 62 S HN 1.465 nan 8.310 nan 0.000 0.498 63 G N 0.295 108.356 108.800 -1.232 0.000 2.179 63 G HA2 -0.077 3.882 3.960 -0.000 0.000 0.257 63 G HA3 -0.077 3.882 3.960 -0.000 0.000 0.257 63 G C 0.350 175.398 174.900 0.246 0.000 1.010 63 G CA 0.254 44.966 45.100 -0.647 0.000 0.736 63 G HN 1.209 nan 8.290 nan 0.000 0.513 64 A N -0.622 122.383 122.820 0.308 0.000 3.837 64 A HA 0.838 5.158 4.320 -0.000 0.000 0.159 64 A C 1.553 179.426 177.584 0.482 0.000 1.157 64 A CA 0.842 53.109 52.037 0.383 0.000 0.890 64 A CB 0.157 19.283 19.000 0.211 0.000 1.553 64 A HN 0.672 nan 8.150 nan 0.000 0.642 65 E N 1.274 121.657 120.200 0.306 0.000 2.472 65 E HA -0.174 4.176 4.350 -0.000 0.000 0.200 65 E C 0.155 176.756 176.600 0.000 0.000 1.046 65 E CA 1.298 57.694 56.400 -0.007 0.000 0.871 65 E CB -0.531 29.073 29.700 -0.160 0.000 0.806 65 E HN 0.651 nan 8.360 nan 0.000 0.533 66 D N 1.341 121.824 120.400 0.139 0.000 2.358 66 D HA -0.092 4.548 4.640 -0.000 0.000 0.241 66 D C 1.619 177.964 176.300 0.075 0.000 1.094 66 D CA 0.199 54.253 54.000 0.091 0.000 0.907 66 D CB -0.033 40.850 40.800 0.139 0.000 0.893 66 D HN 0.151 nan 8.370 nan 0.000 0.528 67 V N 0.144 120.140 119.914 0.136 0.000 2.759 67 V HA -0.195 3.925 4.120 -0.000 0.000 0.256 67 V C 2.124 178.128 176.094 -0.150 0.000 1.080 67 V CA 0.903 63.172 62.300 -0.051 0.000 1.101 67 V CB -0.157 31.845 31.823 0.297 0.000 0.698 67 V HN 0.125 nan 8.190 nan 0.000 0.477 68 V N 0.114 119.944 119.914 -0.141 0.000 2.343 68 V HA -0.191 3.929 4.120 -0.000 0.000 0.247 68 V C 2.438 178.372 176.094 -0.267 0.000 1.051 68 V CA 2.153 64.305 62.300 -0.246 0.000 1.036 68 V CB -0.606 30.949 31.823 -0.447 0.000 0.654 68 V HN 0.615 nan 8.190 nan 0.000 0.451 69 L N 0.073 121.164 121.223 -0.220 0.000 2.046 69 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 69 L C 2.339 179.103 176.870 -0.178 0.000 1.077 69 L CA 1.877 56.611 54.840 -0.177 0.000 0.747 69 L CB -0.607 41.371 42.059 -0.135 0.000 0.896 69 L HN 0.133 nan 8.230 nan 0.000 0.432 70 V N -0.093 119.646 119.914 -0.292 0.000 2.407 70 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 70 V C 2.319 178.200 176.094 -0.356 0.000 1.055 70 V CA 1.911 63.968 62.300 -0.406 0.000 1.049 70 V CB -0.752 30.591 31.823 -0.799 0.000 0.662 70 V HN 0.552 nan 8.190 nan 0.000 0.455 71 D N -0.347 119.891 120.400 -0.271 0.000 2.097 71 D HA -0.181 4.459 4.640 -0.000 0.000 0.197 71 D C 2.212 178.610 176.300 0.164 0.000 0.984 71 D CA 1.672 55.661 54.000 -0.018 0.000 0.826 71 D CB -0.107 40.851 40.800 0.263 0.000 0.973 71 D HN 0.355 nan 8.370 nan 0.000 0.460 72 M N 0.218 119.874 119.600 0.093 0.000 2.059 72 M HA -0.110 4.370 4.480 -0.000 0.000 0.259 72 M C 2.490 178.838 176.300 0.080 0.000 1.072 72 M CA 1.621 56.982 55.300 0.101 0.000 1.117 72 M CB -0.495 32.109 32.600 0.007 0.000 1.320 72 M HN 0.085 nan 8.290 nan 0.000 0.408 73 A N -0.195 122.671 122.820 0.078 0.000 1.892 73 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 73 A C 1.922 179.546 177.584 0.066 0.000 1.188 73 A CA 1.969 54.112 52.037 0.176 0.000 0.631 73 A CB -1.476 17.635 19.000 0.184 0.000 0.822 73 A HN 0.793 nan 8.150 nan 0.000 0.447 74 W N 0.615 121.852 121.300 -0.105 0.000 2.425 74 W HA -0.088 4.572 4.660 -0.000 0.000 0.277 74 W C 2.025 178.498 176.519 -0.076 0.000 1.231 74 W CA 1.786 59.064 57.345 -0.113 0.000 1.248 74 W CB 0.041 29.401 29.460 -0.166 0.000 1.117 74 W HN 0.265 nan 8.180 nan 0.000 0.568 75 K N -0.153 120.238 120.400 -0.015 0.000 2.097 75 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 75 K C 1.990 178.394 176.600 -0.327 0.000 1.050 75 K CA 1.523 57.709 56.287 -0.168 0.000 0.938 75 K CB -0.486 32.053 32.500 0.066 0.000 0.718 75 K HN 0.245 nan 8.250 nan 0.000 0.442 76 L N 0.317 121.361 121.223 -0.299 0.000 2.131 76 L HA -0.059 4.281 4.340 -0.000 0.000 0.206 76 L C 0.853 177.356 176.870 -0.611 0.000 1.087 76 L CA 0.492 55.093 54.840 -0.399 0.000 0.767 76 L CB -0.003 41.832 42.059 -0.373 0.000 0.917 76 L HN 0.165 nan 8.230 nan 0.000 0.441 77 N N -0.525 117.741 118.700 -0.724 0.000 2.504 77 N HA 0.155 4.895 4.740 -0.000 0.000 0.280 77 N C 0.257 175.413 175.510 -0.589 0.000 1.052 77 N CA -0.328 52.303 53.050 -0.699 0.000 0.887 77 N CB 1.506 39.398 38.487 -0.992 0.000 1.323 77 N HN -0.177 nan 8.380 nan 0.000 0.509 78 R N 1.882 122.017 120.500 -0.608 0.000 2.316 78 R HA 0.140 4.480 4.340 -0.000 0.000 0.202 78 R C 0.354 176.557 176.300 -0.161 0.000 1.029 78 R CA 0.819 56.530 56.100 -0.648 0.000 1.018 78 R CB -0.118 29.900 30.300 -0.471 0.000 0.888 78 R HN 0.566 nan 8.270 nan 0.000 0.471 79 N N -0.745 117.871 118.700 -0.140 0.000 2.234 79 N HA 0.068 4.808 4.740 -0.000 0.000 0.227 79 N C -0.816 174.682 175.510 -0.020 0.000 1.151 79 N CA -0.215 52.814 53.050 -0.036 0.000 0.865 79 N CB 1.175 39.630 38.487 -0.054 0.000 1.066 79 N HN -0.084 nan 8.380 nan 0.000 0.515 80 V N 1.572 121.494 119.914 0.013 0.000 2.814 80 V HA -0.049 4.071 4.120 -0.000 0.000 0.307 80 V C -0.059 176.008 176.094 -0.045 0.000 1.089 80 V CA 0.274 62.623 62.300 0.081 0.000 1.212 80 V CB 0.387 32.324 31.823 0.190 0.000 0.912 80 V HN 0.170 nan 8.190 nan 0.000 0.497 81 K N 5.495 125.748 120.400 -0.246 0.000 2.211 81 K HA 0.638 4.958 4.320 -0.000 0.000 0.275 81 K C -0.914 175.541 176.600 -0.243 0.000 1.024 81 K CA -0.356 55.577 56.287 -0.590 0.000 0.887 81 K CB 1.865 33.370 32.500 -1.659 0.000 1.084 81 K HN 0.559 nan 8.250 nan 0.000 0.463 82 V N 5.106 125.088 119.914 0.114 0.000 2.841 82 V HA 0.688 4.808 4.120 -0.000 0.000 0.310 82 V C -1.825 174.638 176.094 0.615 0.000 1.090 82 V CA -0.793 61.739 62.300 0.386 0.000 0.930 82 V CB 1.350 33.260 31.823 0.145 0.000 1.014 82 V HN 0.673 nan 8.190 nan 0.000 0.425 83 F N 3.071 123.288 119.950 0.446 0.000 2.576 83 F HA 0.924 5.451 4.527 0.000 0.000 0.313 83 F C -0.502 175.421 175.800 0.206 0.000 1.078 83 F CA -0.801 57.370 58.000 0.285 0.000 0.921 83 F CB 1.872 40.955 39.000 0.138 0.000 1.232 83 F HN 0.349 nan 8.300 nan 0.000 0.459 84 S N 2.934 118.689 115.700 0.092 0.000 2.500 84 S HA 0.603 5.073 4.470 -0.000 0.000 0.301 84 S C -0.707 173.935 174.600 0.070 0.000 1.092 84 S CA -0.763 57.395 58.200 -0.070 0.000 1.030 84 S CB 1.524 64.652 63.200 -0.120 0.000 1.031 84 S HN 0.674 nan 8.310 nan 0.000 0.483 85 L N 3.071 124.319 121.223 0.042 0.000 2.302 85 L HA 0.291 4.631 4.340 -0.000 0.000 0.285 85 L C -0.004 176.887 176.870 0.035 0.000 1.090 85 L CA -0.519 54.383 54.840 0.103 0.000 0.866 85 L CB 0.009 42.151 42.059 0.138 0.000 1.244 85 L HN 0.564 nan 8.230 nan 0.000 0.435 86 D N 2.152 122.583 120.400 0.052 0.000 2.374 86 D HA 0.004 4.644 4.640 -0.000 0.000 0.240 86 D C 1.363 177.706 176.300 0.070 0.000 1.229 86 D CA -0.254 53.779 54.000 0.055 0.000 0.895 86 D CB 1.254 42.134 40.800 0.134 0.000 1.046 86 D HN 0.555 nan 8.370 nan 0.000 0.498 87 T N 0.733 115.314 114.554 0.046 0.000 3.160 87 T HA 0.196 4.546 4.350 -0.000 0.000 0.257 87 T C 1.573 176.310 174.700 0.062 0.000 1.147 87 T CA 0.371 62.501 62.100 0.049 0.000 1.064 87 T CB -0.139 68.748 68.868 0.031 0.000 0.949 87 T HN 0.574 nan 8.240 nan 0.000 0.526 88 G N 1.904 110.773 108.800 0.115 0.000 2.179 88 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 88 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 88 G C 0.801 175.778 174.900 0.128 0.000 0.977 88 G CA 0.094 45.273 45.100 0.132 0.000 0.641 88 G HN 0.522 nan 8.290 nan 0.000 0.533 89 R N -0.297 120.257 120.500 0.089 0.000 2.629 89 R HA 0.394 4.734 4.340 -0.000 0.000 0.408 89 R C 0.929 177.232 176.300 0.005 0.000 1.057 89 R CA -0.249 55.875 56.100 0.040 0.000 1.119 89 R CB -0.137 30.142 30.300 -0.036 0.000 1.403 89 R HN 0.445 nan 8.270 nan 0.000 0.576 90 L N 0.950 122.170 121.223 -0.005 0.000 2.464 90 L HA 0.172 4.512 4.340 -0.000 0.000 0.264 90 L C 0.526 177.346 176.870 -0.083 0.000 1.199 90 L CA -0.394 54.327 54.840 -0.199 0.000 0.818 90 L CB 0.195 41.855 42.059 -0.666 0.000 1.102 90 L HN 0.094 nan 8.230 nan 0.000 0.473 91 H N 1.497 120.477 119.070 -0.150 0.000 2.871 91 H HA 0.020 4.576 4.556 -0.000 0.000 0.355 91 H C -1.618 173.735 175.328 0.042 0.000 1.092 91 H CA -0.825 55.191 56.048 -0.053 0.000 1.420 91 H CB 0.265 29.939 29.762 -0.148 0.000 1.400 91 H HN 0.321 nan 8.280 nan 0.000 0.604 92 P HA -0.146 nan 4.420 nan 0.000 0.218 92 P C 0.880 178.315 177.300 0.226 0.000 1.148 92 P CA 1.244 64.540 63.100 0.327 0.000 0.822 92 P CB 0.358 32.171 31.700 0.187 0.000 0.784 93 E N -1.245 119.030 120.200 0.124 0.000 2.110 93 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 93 E C 1.894 178.516 176.600 0.036 0.000 0.988 93 E CA 1.611 58.030 56.400 0.033 0.000 0.804 93 E CB -1.223 28.419 29.700 -0.096 0.000 0.745 93 E HN 0.222 nan 8.360 nan 0.000 0.458 94 T N -0.250 114.293 114.554 -0.018 0.000 2.867 94 T HA -0.116 4.234 4.350 -0.000 0.000 0.268 94 T C 1.333 175.990 174.700 -0.071 0.000 1.057 94 T CA 0.999 63.059 62.100 -0.068 0.000 1.136 94 T CB -0.355 68.389 68.868 -0.205 0.000 0.874 94 T HN 0.233 nan 8.240 nan 0.000 0.466 95 Y N 1.416 121.749 120.300 0.055 0.000 2.163 95 Y HA -0.046 4.504 4.550 0.000 0.000 0.288 95 Y C 2.797 178.732 175.900 0.057 0.000 1.136 95 Y CA 0.922 59.045 58.100 0.038 0.000 1.147 95 Y CB -0.138 38.342 38.460 0.033 0.000 0.987 95 Y HN 0.009 nan 8.280 nan 0.000 0.509 96 R N -0.962 119.678 120.500 0.235 0.000 2.091 96 R HA -0.205 4.135 4.340 -0.000 0.000 0.238 96 R C 2.121 178.543 176.300 0.203 0.000 1.136 96 R CA 1.757 57.962 56.100 0.176 0.000 0.959 96 R CB -0.677 29.703 30.300 0.134 0.000 0.856 96 R HN 0.300 nan 8.270 nan 0.000 0.437 97 F N 1.665 121.635 119.950 0.033 0.000 2.113 97 F HA -0.094 4.433 4.527 0.000 0.000 0.297 97 F C 2.002 177.872 175.800 0.115 0.000 1.103 97 F CA 1.018 59.047 58.000 0.048 0.000 1.248 97 F CB -0.475 38.538 39.000 0.021 0.000 0.999 97 F HN -0.143 nan 8.300 nan 0.000 0.475 98 I N 0.354 120.863 120.570 -0.102 0.000 2.151 98 I HA -0.342 3.828 4.170 -0.000 0.000 0.243 98 I C 2.202 178.320 176.117 0.002 0.000 1.080 98 I CA 2.147 63.367 61.300 -0.133 0.000 1.339 98 I CB -0.697 37.227 38.000 -0.127 0.000 1.039 98 I HN 0.149 nan 8.210 nan 0.000 0.409 99 D N 0.278 120.711 120.400 0.055 0.000 2.178 99 D HA -0.201 4.439 4.640 -0.000 0.000 0.201 99 D C 2.227 178.566 176.300 0.064 0.000 0.980 99 D CA 1.295 55.339 54.000 0.073 0.000 0.842 99 D CB 0.107 40.961 40.800 0.089 0.000 0.948 99 D HN 0.343 nan 8.370 nan 0.000 0.472 100 Q N -0.497 119.344 119.800 0.070 0.000 2.016 100 Q HA -0.091 4.249 4.340 -0.000 0.000 0.200 100 Q C 2.370 178.413 176.000 0.072 0.000 0.978 100 Q CA 1.187 57.042 55.803 0.086 0.000 0.833 100 Q CB -0.011 28.828 28.738 0.168 0.000 0.895 100 Q HN 0.206 nan 8.270 nan 0.000 0.427 101 V N 1.355 121.264 119.914 -0.008 0.000 2.469 101 V HA -0.299 3.821 4.120 -0.000 0.000 0.251 101 V C 2.344 178.510 176.094 0.119 0.000 1.064 101 V CA 1.907 64.238 62.300 0.051 0.000 1.066 101 V CB -0.679 31.026 31.823 -0.197 0.000 0.667 101 V HN 0.342 nan 8.190 nan 0.000 0.461 102 R N 0.695 121.234 120.500 0.065 0.000 2.064 102 R HA -0.161 4.179 4.340 -0.000 0.000 0.228 102 R C 1.992 178.318 176.300 0.043 0.000 1.144 102 R CA 1.965 58.100 56.100 0.059 0.000 0.932 102 R CB -0.280 30.059 30.300 0.065 0.000 0.833 102 R HN 0.549 nan 8.270 nan 0.000 0.429 103 E N -0.965 119.262 120.200 0.044 0.000 2.512 103 E HA -0.139 4.211 4.350 -0.000 0.000 0.195 103 E C 0.956 177.549 176.600 -0.011 0.000 1.083 103 E CA 0.353 56.764 56.400 0.018 0.000 0.873 103 E CB 0.125 29.842 29.700 0.029 0.000 0.897 103 E HN 0.479 nan 8.360 nan 0.000 0.514 104 H N -1.449 117.538 119.070 -0.137 0.000 2.481 104 H HA 0.062 4.618 4.556 -0.000 0.000 0.291 104 H C 0.795 175.787 175.328 -0.561 0.000 1.009 104 H CA 0.875 56.734 56.048 -0.314 0.000 1.282 104 H CB 0.326 29.877 29.762 -0.351 0.000 1.457 104 H HN 0.088 nan 8.280 nan 0.000 0.525 105 Y N -0.347 119.679 120.300 -0.456 0.000 2.462 105 Y HA 0.287 4.837 4.550 -0.000 0.000 0.261 105 Y C 1.376 176.938 175.900 -0.563 0.000 1.146 105 Y CA 0.337 57.883 58.100 -0.924 0.000 1.283 105 Y CB 0.821 38.574 38.460 -1.177 0.000 1.090 105 Y HN 0.383 nan 8.280 nan 0.000 0.526 106 G N 1.763 110.482 108.800 -0.135 0.000 2.368 106 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.290 106 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.290 106 G C -0.496 174.446 174.900 0.069 0.000 1.098 106 G CA -0.036 45.062 45.100 -0.003 0.000 1.073 106 G HN 0.335 nan 8.290 nan 0.000 0.511 107 I N 0.412 121.009 120.570 0.045 0.000 2.439 107 I HA 0.521 4.691 4.170 -0.000 0.000 0.283 107 I C 0.717 176.883 176.117 0.081 0.000 1.023 107 I CA -0.923 60.422 61.300 0.075 0.000 1.100 107 I CB 1.949 39.971 38.000 0.036 0.000 1.238 107 I HN 0.371 nan 8.210 nan 0.000 0.445 108 A N 8.280 131.158 122.820 0.096 0.000 2.655 108 A HA 0.406 4.726 4.320 -0.000 0.000 0.297 108 A C 0.271 177.943 177.584 0.147 0.000 1.461 108 A CA -0.073 52.029 52.037 0.108 0.000 1.146 108 A CB -0.694 18.370 19.000 0.105 0.000 1.108 108 A HN 0.681 nan 8.150 nan 0.000 0.550 109 I N 1.183 121.842 120.570 0.149 0.000 2.754 109 I HA 0.011 4.181 4.170 -0.000 0.000 0.285 109 I C -0.141 176.112 176.117 0.227 0.000 1.166 109 I CA -0.020 61.400 61.300 0.200 0.000 1.417 109 I CB 0.647 38.757 38.000 0.184 0.000 1.382 109 I HN 0.476 nan 8.210 nan 0.000 0.588 110 D N 4.866 125.455 120.400 0.316 0.000 2.411 110 D HA 0.236 4.876 4.640 -0.000 0.000 0.225 110 D C -0.682 175.756 176.300 0.230 0.000 1.156 110 D CA 0.018 54.183 54.000 0.276 0.000 0.874 110 D CB 0.979 41.975 40.800 0.327 0.000 1.034 110 D HN 0.058 nan 8.370 nan 0.000 0.502 111 V N 4.783 124.791 119.914 0.157 0.000 2.353 111 V HA 0.195 4.315 4.120 -0.000 0.000 0.264 111 V C 0.268 176.426 176.094 0.107 0.000 1.049 111 V CA -0.631 61.748 62.300 0.131 0.000 0.896 111 V CB 0.260 32.152 31.823 0.116 0.000 1.025 111 V HN 0.379 nan 8.190 nan 0.000 0.475 112 L N 4.417 125.709 121.223 0.115 0.000 2.276 112 L HA 0.516 4.856 4.340 -0.000 0.000 0.286 112 L C 0.450 177.358 176.870 0.063 0.000 1.061 112 L CA 0.178 55.060 54.840 0.070 0.000 0.807 112 L CB 1.222 43.317 42.059 0.060 0.000 1.177 112 L HN 0.545 nan 8.230 nan 0.000 0.429 113 S N 2.737 118.462 115.700 0.042 0.000 2.681 113 S HA 0.616 5.086 4.470 -0.000 0.000 0.299 113 S C -2.294 172.321 174.600 0.025 0.000 1.113 113 S CA -1.108 57.117 58.200 0.042 0.000 1.013 113 S CB 1.769 64.993 63.200 0.040 0.000 1.076 113 S HN 0.413 nan 8.310 nan 0.000 0.534 114 P HA 0.243 nan 4.420 nan 0.000 0.274 114 P C -1.109 176.195 177.300 0.007 0.000 1.237 114 P CA -0.418 62.692 63.100 0.017 0.000 0.793 114 P CB 0.340 32.053 31.700 0.022 0.000 0.977 115 D N 1.798 122.199 120.400 0.002 0.000 2.339 115 D HA 0.143 4.783 4.640 -0.000 0.000 0.241 115 D C -1.667 174.631 176.300 -0.002 0.000 1.183 115 D CA -2.227 51.771 54.000 -0.004 0.000 0.859 115 D CB 0.435 41.230 40.800 -0.009 0.000 1.067 115 D HN 0.056 nan 8.370 nan 0.000 0.484 116 P HA -0.195 nan 4.420 nan 0.000 0.216 116 P C 0.846 178.143 177.300 -0.005 0.000 1.157 116 P CA 1.255 64.353 63.100 -0.003 0.000 0.880 116 P CB 0.231 31.929 31.700 -0.004 0.000 0.791 117 R N -1.413 119.084 120.500 -0.006 0.000 2.355 117 R HA -0.019 4.321 4.340 -0.000 0.000 0.219 117 R C 1.963 178.258 176.300 -0.008 0.000 1.107 117 R CA 0.869 56.964 56.100 -0.008 0.000 1.021 117 R CB -1.039 29.256 30.300 -0.009 0.000 0.852 117 R HN 0.305 nan 8.270 nan 0.000 0.475 118 L N -1.894 119.324 121.223 -0.007 0.000 2.526 118 L HA 0.169 4.509 4.340 -0.000 0.000 0.210 118 L C 1.843 178.710 176.870 -0.005 0.000 1.048 118 L CA 0.099 54.935 54.840 -0.007 0.000 0.852 118 L CB -0.121 41.935 42.059 -0.005 0.000 1.128 118 L HN 0.112 nan 8.230 nan 0.000 0.482 119 L N 0.152 121.374 121.223 -0.002 0.000 2.007 119 L HA -0.178 4.162 4.340 -0.000 0.000 0.205 119 L C 2.379 179.245 176.870 -0.006 0.000 1.073 119 L CA 1.564 56.403 54.840 -0.001 0.000 0.744 119 L CB -0.094 41.966 42.059 0.001 0.000 0.898 119 L HN 0.285 nan 8.230 nan 0.000 0.435 120 E N 0.020 120.216 120.200 -0.007 0.000 2.086 120 E HA -0.269 4.081 4.350 -0.000 0.000 0.205 120 E C -0.720 175.874 176.600 -0.011 0.000 1.027 120 E CA 2.190 58.584 56.400 -0.009 0.000 0.830 120 E CB -1.097 28.599 29.700 -0.008 0.000 0.751 120 E HN 0.530 nan 8.360 nan 0.000 0.456 121 P HA -0.185 nan 4.420 nan 0.000 0.215 121 P C 1.751 179.042 177.300 -0.014 0.000 1.153 121 P CA 1.065 64.158 63.100 -0.012 0.000 0.853 121 P CB -0.028 31.666 31.700 -0.011 0.000 0.788 122 L N 0.487 121.702 121.223 -0.013 0.000 1.970 122 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 122 L C 2.483 179.339 176.870 -0.024 0.000 1.071 122 L CA 1.929 56.760 54.840 -0.016 0.000 0.751 122 L CB -1.472 40.581 42.059 -0.009 0.000 0.889 122 L HN -0.227 nan 8.230 nan 0.000 0.432 123 V N 0.037 119.936 119.914 -0.025 0.000 2.255 123 V HA -0.342 3.778 4.120 -0.000 0.000 0.247 123 V C 2.684 178.761 176.094 -0.028 0.000 1.051 123 V CA 2.160 64.439 62.300 -0.035 0.000 1.018 123 V CB -0.968 30.835 31.823 -0.033 0.000 0.641 123 V HN 0.538 nan 8.190 nan 0.000 0.445 124 K N 1.407 121.795 120.400 -0.020 0.000 2.077 124 K HA -0.274 4.046 4.320 -0.000 0.000 0.213 124 K C 1.977 178.567 176.600 -0.016 0.000 1.051 124 K CA 2.588 58.866 56.287 -0.015 0.000 0.929 124 K CB -0.395 32.097 32.500 -0.012 0.000 0.715 124 K HN 0.813 nan 8.250 nan 0.000 0.451 125 E N -1.558 118.631 120.200 -0.019 0.000 2.460 125 E HA 0.051 4.401 4.350 -0.000 0.000 0.200 125 E C 1.102 177.688 176.600 -0.025 0.000 1.011 125 E CA 0.221 56.609 56.400 -0.019 0.000 0.912 125 E CB 0.290 29.979 29.700 -0.017 0.000 0.953 125 E HN 0.139 nan 8.360 nan 0.000 0.494 126 K N 0.418 120.798 120.400 -0.034 0.000 2.438 126 K HA 0.260 4.580 4.320 -0.000 0.000 0.206 126 K C 0.332 176.894 176.600 -0.064 0.000 1.081 126 K CA 0.271 56.529 56.287 -0.048 0.000 1.053 126 K CB 1.617 34.084 32.500 -0.056 0.000 0.908 126 K HN 0.226 nan 8.250 nan 0.000 0.556 127 G N 1.269 110.039 108.800 -0.050 0.000 2.660 127 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.247 127 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.247 127 G C -0.157 174.682 174.900 -0.101 0.000 1.328 127 G CA -0.772 44.303 45.100 -0.041 0.000 0.884 127 G HN 0.092 nan 8.290 nan 0.000 0.531 128 L N -0.378 120.774 121.223 -0.119 0.000 2.741 128 L HA 0.496 4.836 4.340 -0.000 0.000 0.237 128 L C 0.279 176.583 176.870 -0.943 0.000 1.178 128 L CA 0.284 54.885 54.840 -0.399 0.000 0.973 128 L CB 0.006 41.819 42.059 -0.409 0.000 1.255 128 L HN 0.365 nan 8.230 nan 0.000 0.498 129 F N -2.382 117.246 119.950 -0.537 0.000 2.548 129 F HA 0.056 4.583 4.527 -0.000 0.000 0.379 129 F C 1.725 176.665 175.800 -1.434 0.000 1.380 129 F CA -0.166 57.017 58.000 -1.362 0.000 1.095 129 F CB 0.031 38.533 39.000 -0.829 0.000 1.270 129 F HN -0.017 nan 8.300 nan 0.000 0.509 130 S N 0.105 115.309 115.700 -0.827 0.000 2.382 130 S HA -0.268 4.202 4.470 -0.000 0.000 0.228 130 S C 2.032 176.372 174.600 -0.433 0.000 1.027 130 S CA 1.573 59.505 58.200 -0.447 0.000 0.991 130 S CB -1.131 61.949 63.200 -0.201 0.000 0.823 130 S HN 0.468 nan 8.310 nan 0.000 0.469 131 F N 0.525 120.406 119.950 -0.114 0.000 2.271 131 F HA -0.059 4.468 4.527 -0.000 0.000 0.302 131 F C 2.175 177.985 175.800 0.016 0.000 1.063 131 F CA 0.652 58.658 58.000 0.009 0.000 1.362 131 F CB -1.469 37.595 39.000 0.106 0.000 1.060 131 F HN 0.161 nan 8.300 nan 0.000 0.521 132 Y N 1.428 121.454 120.300 -0.457 0.000 2.293 132 Y HA -0.133 4.417 4.550 -0.000 0.000 0.291 132 Y C 2.486 178.169 175.900 -0.362 0.000 1.137 132 Y CA 0.928 58.562 58.100 -0.777 0.000 1.202 132 Y CB -0.184 37.864 38.460 -0.688 0.000 0.990 132 Y HN 0.157 nan 8.280 nan 0.000 0.537 133 R N -1.379 119.104 120.500 -0.029 0.000 2.279 133 R HA 0.094 4.434 4.340 -0.000 0.000 0.195 133 R C 0.251 176.588 176.300 0.062 0.000 0.905 133 R CA 0.612 56.726 56.100 0.022 0.000 1.044 133 R CB 0.109 30.400 30.300 -0.014 0.000 1.056 133 R HN 0.095 nan 8.270 nan 0.000 0.535 134 D N 1.069 121.508 120.400 0.065 0.000 2.431 134 D HA 0.190 4.830 4.640 -0.000 0.000 0.213 134 D C 0.288 176.650 176.300 0.105 0.000 1.130 134 D CA 0.842 54.880 54.000 0.063 0.000 0.834 134 D CB 1.194 42.005 40.800 0.017 0.000 0.985 134 D HN 0.432 nan 8.370 nan 0.000 0.504 135 G N 2.000 110.947 108.800 0.244 0.000 2.755 135 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.686 135 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.686 135 G C 0.626 175.653 174.900 0.212 0.000 1.427 135 G CA -0.140 45.111 45.100 0.251 0.000 0.873 135 G HN 0.371 nan 8.290 nan 0.000 0.580 136 H N 0.831 119.917 119.070 0.026 0.000 2.529 136 H HA 0.037 4.593 4.556 -0.000 0.000 0.277 136 H C 2.414 177.641 175.328 -0.169 0.000 0.999 136 H CA 1.731 57.718 56.048 -0.102 0.000 1.256 136 H CB -0.690 28.623 29.762 -0.749 0.000 1.402 136 H HN 1.066 nan 8.280 nan 0.000 0.566 137 G N 1.739 110.133 108.800 -0.677 0.000 2.631 137 G HA2 -0.440 3.520 3.960 -0.000 0.000 0.219 137 G HA3 -0.440 3.520 3.960 -0.000 0.000 0.219 137 G C 1.581 176.368 174.900 -0.188 0.000 1.214 137 G CA 1.343 46.160 45.100 -0.471 0.000 0.785 137 G HN 0.583 nan 8.290 nan 0.000 0.596 138 E N -0.679 119.461 120.200 -0.100 0.000 2.033 138 E HA -0.231 4.119 4.350 -0.000 0.000 0.199 138 E C 2.570 179.174 176.600 0.007 0.000 1.011 138 E CA 1.602 57.980 56.400 -0.036 0.000 0.815 138 E CB -0.559 29.132 29.700 -0.015 0.000 0.755 138 E HN 0.390 nan 8.360 nan 0.000 0.451 139 C N 0.373 119.713 119.300 0.066 0.000 2.413 139 C HA -0.200 4.260 4.460 -0.000 0.000 0.276 139 C C 3.009 178.040 174.990 0.069 0.000 1.236 139 C CA 1.138 60.217 59.018 0.102 0.000 1.735 139 C CB -1.314 26.571 27.740 0.242 0.000 2.031 139 C HN 0.757 nan 8.230 nan 0.000 0.474 140 C N 0.854 120.194 119.300 0.066 0.000 2.393 140 C HA -0.044 4.416 4.460 -0.000 0.000 0.276 140 C C 2.951 177.975 174.990 0.057 0.000 1.215 140 C CA 1.675 60.744 59.018 0.084 0.000 1.743 140 C CB -1.883 25.919 27.740 0.103 0.000 2.044 140 C HN 0.821 nan 8.230 nan 0.000 0.464 141 G N 0.072 108.882 108.800 0.016 0.000 2.503 141 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.221 141 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.221 141 G C 1.369 176.282 174.900 0.022 0.000 1.131 141 G CA 1.340 46.445 45.100 0.009 0.000 0.756 141 G HN 0.616 nan 8.290 nan 0.000 0.572 142 I N -0.901 119.683 120.570 0.023 0.000 2.494 142 I HA 0.071 4.241 4.170 -0.000 0.000 0.250 142 I C 2.864 179.000 176.117 0.031 0.000 1.112 142 I CA 0.508 61.820 61.300 0.021 0.000 1.438 142 I CB -0.089 37.920 38.000 0.015 0.000 1.111 142 I HN 0.028 nan 8.210 nan 0.000 0.431 143 R N 0.387 120.912 120.500 0.042 0.000 2.173 143 R HA 0.030 4.370 4.340 -0.000 0.000 0.208 143 R C 2.097 178.433 176.300 0.061 0.000 1.035 143 R CA 0.634 56.761 56.100 0.045 0.000 1.004 143 R CB 0.247 30.573 30.300 0.042 0.000 0.917 143 R HN 0.239 nan 8.270 nan 0.000 0.462 144 K N 0.041 120.488 120.400 0.079 0.000 2.363 144 K HA 0.121 4.441 4.320 -0.000 0.000 0.215 144 K C 1.792 178.465 176.600 0.122 0.000 1.179 144 K CA -0.044 56.308 56.287 0.108 0.000 0.856 144 K CB 0.409 32.992 32.500 0.139 0.000 1.371 144 K HN -0.141 nan 8.250 nan 0.000 0.455 145 I N 2.770 123.416 120.570 0.126 0.000 2.099 145 I HA -0.259 3.911 4.170 -0.000 0.000 0.239 145 I C 2.531 178.733 176.117 0.143 0.000 1.066 145 I CA 1.549 62.943 61.300 0.158 0.000 1.324 145 I CB -1.308 36.752 38.000 0.100 0.000 1.037 145 I HN 0.477 nan 8.210 nan 0.000 0.401 146 E N 1.835 122.081 120.200 0.076 0.000 2.033 146 E HA -0.208 4.142 4.350 -0.000 0.000 0.199 146 E C -0.501 176.117 176.600 0.030 0.000 1.011 146 E CA 2.204 58.633 56.400 0.049 0.000 0.815 146 E CB -1.306 28.405 29.700 0.019 0.000 0.755 146 E HN 0.273 nan 8.360 nan 0.000 0.451 147 P HA -0.155 nan 4.420 nan 0.000 0.219 147 P C 1.912 179.159 177.300 -0.088 0.000 1.146 147 P CA 0.913 63.995 63.100 -0.029 0.000 0.808 147 P CB -0.178 31.520 31.700 -0.002 0.000 0.779 148 L N 0.770 121.965 121.223 -0.047 0.000 2.027 148 L HA -0.072 4.268 4.340 -0.000 0.000 0.206 148 L C 2.685 179.330 176.870 -0.376 0.000 1.074 148 L CA 2.006 56.730 54.840 -0.193 0.000 0.745 148 L CB -1.300 40.727 42.059 -0.053 0.000 0.898 148 L HN -0.197 nan 8.230 nan 0.000 0.433 149 K N -0.447 119.931 120.400 -0.037 0.000 2.044 149 K HA -0.296 4.024 4.320 -0.000 0.000 0.210 149 K C 2.422 178.941 176.600 -0.134 0.000 1.049 149 K CA 1.947 58.292 56.287 0.097 0.000 0.927 149 K CB -0.250 32.436 32.500 0.310 0.000 0.713 149 K HN 0.260 nan 8.250 nan 0.000 0.443 150 R N 0.609 121.026 120.500 -0.137 0.000 2.105 150 R HA -0.174 4.166 4.340 -0.000 0.000 0.239 150 R C 2.150 178.278 176.300 -0.286 0.000 1.135 150 R CA 1.899 57.898 56.100 -0.168 0.000 0.967 150 R CB -0.100 30.122 30.300 -0.129 0.000 0.861 150 R HN 0.041 nan 8.270 nan 0.000 0.442 151 K N -0.001 120.143 120.400 -0.427 0.000 2.007 151 K HA -0.031 4.289 4.320 -0.000 0.000 0.206 151 K C 1.579 177.762 176.600 -0.696 0.000 1.047 151 K CA 1.172 57.081 56.287 -0.630 0.000 0.937 151 K CB -0.300 31.657 32.500 -0.905 0.000 0.718 151 K HN 0.109 nan 8.250 nan 0.000 0.438 152 L N 1.092 121.846 121.223 -0.781 0.000 2.450 152 L HA -0.001 4.339 4.340 -0.000 0.000 0.224 152 L C 1.990 178.601 176.870 -0.433 0.000 1.149 152 L CA 1.417 55.804 54.840 -0.755 0.000 0.816 152 L CB -1.105 40.298 42.059 -1.094 0.000 0.932 152 L HN 0.280 nan 8.230 nan 0.000 0.449 153 A N -0.078 122.547 122.820 -0.325 0.000 1.834 153 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 153 A C 1.973 179.466 177.584 -0.153 0.000 1.203 153 A CA 1.499 53.426 52.037 -0.183 0.000 0.621 153 A CB -1.342 17.571 19.000 -0.145 0.000 0.841 153 A HN 0.386 nan 8.150 nan 0.000 0.446 154 G N -0.514 108.183 108.800 -0.172 0.000 3.392 154 G HA2 0.425 4.385 3.960 -0.000 0.000 0.247 154 G HA3 0.425 4.385 3.960 -0.000 0.000 0.247 154 G C -0.363 174.482 174.900 -0.092 0.000 1.161 154 G CA 0.245 45.280 45.100 -0.107 0.000 1.739 154 G HN 0.302 nan 8.290 nan 0.000 0.619 155 V N -0.089 119.772 119.914 -0.088 0.000 2.925 155 V HA 0.441 4.561 4.120 -0.000 0.000 0.311 155 V C 0.404 176.550 176.094 0.088 0.000 1.104 155 V CA -1.011 61.286 62.300 -0.004 0.000 0.954 155 V CB 2.236 33.962 31.823 -0.161 0.000 1.022 155 V HN 0.274 nan 8.190 nan 0.000 0.427 156 R N 1.721 122.357 120.500 0.226 0.000 2.103 156 R HA 0.613 4.953 4.340 -0.000 0.000 0.212 156 R C 0.343 176.846 176.300 0.339 0.000 1.107 156 R CA 1.085 57.395 56.100 0.350 0.000 1.025 156 R CB 0.176 30.807 30.300 0.550 0.000 0.929 156 R HN 0.800 nan 8.270 nan 0.000 0.456 157 A N 0.482 123.428 122.820 0.209 0.000 2.604 157 A HA 0.628 4.948 4.320 -0.000 0.000 0.295 157 A C -1.761 175.984 177.584 0.269 0.000 1.067 157 A CA -0.829 51.268 52.037 0.100 0.000 0.683 157 A CB 1.282 19.920 19.000 -0.604 0.000 1.281 157 A HN 0.273 nan 8.150 nan 0.000 0.407 158 W N -0.270 121.048 121.300 0.030 0.000 3.042 158 W HA 0.874 5.534 4.660 0.000 0.000 0.342 158 W C -0.865 175.719 176.519 0.108 0.000 1.240 158 W CA -1.314 56.086 57.345 0.091 0.000 1.166 158 W CB 1.052 30.618 29.460 0.176 0.000 1.469 158 W HN 1.608 nan 8.180 nan 0.000 0.579 159 A N 1.650 124.398 122.820 -0.120 0.000 2.414 159 A HA 0.784 5.104 4.320 -0.000 0.000 0.306 159 A C -0.586 176.775 177.584 -0.372 0.000 1.054 159 A CA -0.308 51.550 52.037 -0.298 0.000 0.724 159 A CB 1.550 20.440 19.000 -0.184 0.000 1.267 159 A HN 0.993 nan 8.150 nan 0.000 0.418 160 T N -1.253 113.044 114.554 -0.429 0.000 2.907 160 T HA 0.606 4.955 4.350 -0.000 0.000 0.292 160 T C 0.634 175.229 174.700 -0.174 0.000 1.043 160 T CA 0.126 62.034 62.100 -0.319 0.000 1.003 160 T CB 1.674 70.299 68.868 -0.404 0.000 1.084 160 T HN 1.332 nan 8.240 nan 0.000 0.483 161 G N 0.801 109.540 108.800 -0.103 0.000 3.379 161 G HA2 0.165 4.125 3.960 -0.000 0.000 0.253 161 G HA3 0.165 4.125 3.960 -0.000 0.000 0.253 161 G C 0.347 175.218 174.900 -0.048 0.000 1.262 161 G CA -0.390 44.666 45.100 -0.072 0.000 0.959 161 G HN 0.904 nan 8.290 nan 0.000 0.524 162 Q N 0.620 120.389 119.800 -0.052 0.000 2.369 162 Q HA 0.196 4.536 4.340 -0.000 0.000 0.295 162 Q C -0.054 175.938 176.000 -0.014 0.000 1.075 162 Q CA 0.468 56.260 55.803 -0.018 0.000 0.941 162 Q CB 0.447 29.173 28.738 -0.020 0.000 1.260 162 Q HN 0.285 nan 8.270 nan 0.000 0.417 163 R N 2.795 123.301 120.500 0.010 0.000 2.686 163 R HA 0.283 4.623 4.340 -0.000 0.000 0.283 163 R C 0.573 176.891 176.300 0.031 0.000 0.978 163 R CA -0.788 55.320 56.100 0.012 0.000 0.897 163 R CB 1.214 31.522 30.300 0.013 0.000 1.192 163 R HN 0.699 nan 8.270 nan 0.000 0.457 164 R N 0.938 121.453 120.500 0.026 0.000 2.080 164 R HA -0.183 4.157 4.340 -0.000 0.000 0.236 164 R C 1.409 177.743 176.300 0.058 0.000 1.137 164 R CA 2.321 58.442 56.100 0.035 0.000 0.943 164 R CB -0.145 30.170 30.300 0.026 0.000 0.846 164 R HN 0.684 nan 8.270 nan 0.000 0.431 165 D N 0.434 120.871 120.400 0.061 0.000 2.310 165 D HA -0.193 4.447 4.640 -0.000 0.000 0.212 165 D C 1.327 177.712 176.300 0.142 0.000 0.965 165 D CA 0.939 54.993 54.000 0.091 0.000 0.879 165 D CB -0.309 40.528 40.800 0.060 0.000 0.921 165 D HN 0.514 nan 8.370 nan 0.000 0.510 166 Q N 0.716 120.587 119.800 0.118 0.000 2.466 166 Q HA -0.002 4.338 4.340 -0.000 0.000 0.210 166 Q C 0.167 176.308 176.000 0.235 0.000 0.961 166 Q CA 0.006 55.904 55.803 0.159 0.000 0.953 166 Q CB -0.140 28.660 28.738 0.103 0.000 1.011 166 Q HN 0.214 nan 8.270 nan 0.000 0.516 167 S N -0.542 115.264 115.700 0.176 0.000 2.541 167 S HA 0.366 4.836 4.470 -0.000 0.000 0.283 167 S C -1.960 172.624 174.600 -0.026 0.000 1.196 167 S CA -1.467 56.785 58.200 0.087 0.000 1.062 167 S CB 1.660 64.893 63.200 0.055 0.000 1.009 167 S HN -0.121 nan 8.310 nan 0.000 0.502 168 P HA -0.118 nan 4.420 nan 0.000 0.224 168 P C 1.033 178.162 177.300 -0.286 0.000 1.153 168 P CA 3.052 65.913 63.100 -0.399 0.000 0.947 168 P CB -0.224 31.370 31.700 -0.176 0.000 0.790 169 G N -5.138 103.602 108.800 -0.099 0.000 3.290 169 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.220 169 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.220 169 G C 0.637 175.529 174.900 -0.014 0.000 0.940 169 G CA 0.390 45.472 45.100 -0.030 0.000 0.884 169 G HN 0.341 nan 8.290 nan 0.000 0.649 170 T N -0.154 114.389 114.554 -0.019 0.000 3.118 170 T HA 0.313 4.663 4.350 -0.000 0.000 0.269 170 T C 1.097 175.799 174.700 0.003 0.000 1.166 170 T CA 1.394 63.490 62.100 -0.007 0.000 1.073 170 T CB 0.281 69.146 68.868 -0.004 0.000 0.884 170 T HN 0.694 nan 8.240 nan 0.000 0.550 171 R N -0.928 119.577 120.500 0.008 0.000 4.262 171 R HA -0.071 4.269 4.340 -0.000 0.000 0.181 171 R C -0.965 175.347 176.300 0.019 0.000 0.248 171 R CA 0.080 56.189 56.100 0.014 0.000 0.715 171 R CB -1.606 28.700 30.300 0.011 0.000 1.177 171 R HN 0.339 nan 8.270 nan 0.000 0.465 172 S N 1.765 117.476 115.700 0.018 0.000 2.415 172 S HA 0.289 4.759 4.470 -0.000 0.000 0.313 172 S C 0.676 175.285 174.600 0.015 0.000 1.067 172 S CA -0.502 57.709 58.200 0.019 0.000 1.099 172 S CB 1.210 64.420 63.200 0.017 0.000 0.991 172 S HN 0.325 nan 8.310 nan 0.000 0.491 173 Q N 1.416 121.226 119.800 0.017 0.000 2.373 173 Q HA 0.196 4.536 4.340 -0.000 0.000 0.210 173 Q C 0.708 176.715 176.000 0.011 0.000 0.913 173 Q CA 0.026 55.837 55.803 0.015 0.000 0.911 173 Q CB 0.104 28.853 28.738 0.019 0.000 1.040 173 Q HN 0.552 nan 8.270 nan 0.000 0.521 174 V N 0.843 120.763 119.914 0.010 0.000 2.583 174 V HA 0.639 4.759 4.120 -0.000 0.000 0.287 174 V C -0.569 175.520 176.094 -0.008 0.000 1.051 174 V CA -0.453 61.847 62.300 0.001 0.000 1.010 174 V CB 0.848 32.671 31.823 -0.001 0.000 0.988 174 V HN 0.282 nan 8.190 nan 0.000 0.478 175 A N 4.796 127.604 122.820 -0.020 0.000 2.311 175 A HA 0.625 4.945 4.320 -0.000 0.000 0.334 175 A C 0.869 178.424 177.584 -0.049 0.000 1.139 175 A CA -0.005 52.014 52.037 -0.030 0.000 0.830 175 A CB 1.729 20.709 19.000 -0.034 0.000 1.234 175 A HN 1.847 nan 8.150 nan 0.000 0.483 176 V N -0.624 119.260 119.914 -0.049 0.000 2.809 176 V HA 0.241 4.361 4.120 -0.000 0.000 0.256 176 V C 0.394 176.411 176.094 -0.128 0.000 1.080 176 V CA 1.480 63.750 62.300 -0.049 0.000 1.102 176 V CB -0.825 30.991 31.823 -0.012 0.000 0.705 176 V HN 0.856 nan 8.190 nan 0.000 0.475 177 L N 1.666 122.774 121.223 -0.191 0.000 2.505 177 L HA 0.719 5.059 4.340 -0.000 0.000 0.266 177 L C -0.981 175.756 176.870 -0.221 0.000 0.954 177 L CA -0.361 54.251 54.840 -0.379 0.000 0.852 177 L CB 1.907 43.679 42.059 -0.478 0.000 1.282 177 L HN 0.687 nan 8.230 nan 0.000 0.403 178 E N 3.500 123.585 120.200 -0.191 0.000 2.429 178 E HA 0.530 4.880 4.350 -0.000 0.000 0.280 178 E C -1.432 175.176 176.600 0.013 0.000 1.068 178 E CA -1.061 55.306 56.400 -0.055 0.000 0.837 178 E CB 1.223 30.903 29.700 -0.034 0.000 1.357 178 E HN 0.331 nan 8.360 nan 0.000 0.455 179 I N 1.281 121.878 120.570 0.044 0.000 2.471 179 I HA 0.098 4.268 4.170 -0.000 0.000 0.286 179 I C 0.422 176.559 176.117 0.034 0.000 1.079 179 I CA -0.205 61.103 61.300 0.014 0.000 1.398 179 I CB 0.245 38.240 38.000 -0.008 0.000 1.403 179 I HN 0.464 nan 8.210 nan 0.000 0.530 180 D N 5.932 126.371 120.400 0.065 0.000 2.389 180 D HA -0.022 4.617 4.640 -0.000 0.000 0.278 180 D C 1.314 177.692 176.300 0.130 0.000 1.398 180 D CA 0.271 54.380 54.000 0.181 0.000 1.090 180 D CB 0.621 41.604 40.800 0.306 0.000 1.108 180 D HN 0.870 nan 8.370 nan 0.000 0.532 181 G N 2.609 111.467 108.800 0.096 0.000 2.916 181 G HA2 0.053 4.013 3.960 -0.000 0.000 0.205 181 G HA3 0.053 4.013 3.960 -0.000 0.000 0.205 181 G C 1.004 175.913 174.900 0.015 0.000 1.163 181 G CA 0.589 45.715 45.100 0.044 0.000 0.821 181 G HN 0.529 nan 8.290 nan 0.000 0.515 182 A N -0.362 122.481 122.820 0.038 0.000 1.975 182 A HA 0.538 4.858 4.320 -0.000 0.000 0.197 182 A C 1.264 178.634 177.584 -0.356 0.000 1.537 182 A CA 0.131 52.063 52.037 -0.175 0.000 0.972 182 A CB 0.267 19.138 19.000 -0.215 0.000 1.019 182 A HN 0.189 nan 8.150 nan 0.000 0.488 183 F N 0.478 120.419 119.950 -0.016 0.000 2.682 183 F HA 0.398 4.925 4.527 -0.000 0.000 0.308 183 F C 1.071 176.829 175.800 -0.070 0.000 1.093 183 F CA -0.083 57.879 58.000 -0.064 0.000 1.244 183 F CB 0.367 39.293 39.000 -0.124 0.000 1.052 183 F HN 0.077 nan 8.300 nan 0.000 0.573 184 S N 0.503 116.260 115.700 0.095 0.000 2.616 184 S HA 0.614 5.084 4.470 -0.000 0.000 0.277 184 S C 0.056 174.650 174.600 -0.011 0.000 1.234 184 S CA -0.205 58.004 58.200 0.016 0.000 1.028 184 S CB 0.625 63.811 63.200 -0.024 0.000 0.988 184 S HN 0.283 nan 8.310 nan 0.000 0.522 185 T N 1.794 116.335 114.554 -0.023 0.000 2.912 185 T HA 0.516 4.866 4.350 -0.000 0.000 0.299 185 T C -2.532 172.157 174.700 -0.018 0.000 1.052 185 T CA -1.689 60.400 62.100 -0.019 0.000 0.996 185 T CB 1.432 70.291 68.868 -0.014 0.000 1.070 185 T HN 0.259 nan 8.240 nan 0.000 0.465 186 P HA -0.155 nan 4.420 nan 0.000 0.217 186 P C 1.357 178.661 177.300 0.007 0.000 1.148 186 P CA 1.147 64.247 63.100 -0.001 0.000 0.834 186 P CB 0.215 31.916 31.700 0.002 0.000 0.783 187 E N -0.071 120.131 120.200 0.004 0.000 2.005 187 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 187 E C 1.020 177.629 176.600 0.015 0.000 0.987 187 E CA 1.217 57.623 56.400 0.011 0.000 0.814 187 E CB -0.556 29.148 29.700 0.006 0.000 0.772 187 E HN 0.094 nan 8.360 nan 0.000 0.453 188 K N 2.672 123.075 120.400 0.006 0.000 2.414 188 K HA 0.208 4.528 4.320 -0.000 0.000 0.251 188 K C -2.661 173.927 176.600 -0.020 0.000 1.037 188 K CA -2.909 53.383 56.287 0.008 0.000 0.980 188 K CB 1.053 33.558 32.500 0.007 0.000 1.280 188 K HN -0.136 nan 8.250 nan 0.000 0.451 189 P HA 0.134 nan 4.420 nan 0.000 0.275 189 P C -0.847 176.305 177.300 -0.247 0.000 1.228 189 P CA -0.460 62.536 63.100 -0.173 0.000 0.786 189 P CB 1.140 32.707 31.700 -0.220 0.000 0.927 190 L N 3.782 124.828 121.223 -0.295 0.000 2.376 190 L HA 0.404 4.744 4.340 -0.000 0.000 0.275 190 L C -0.811 175.915 176.870 -0.240 0.000 0.987 190 L CA -1.028 53.706 54.840 -0.177 0.000 0.828 190 L CB 1.053 43.096 42.059 -0.027 0.000 1.249 190 L HN 0.351 nan 8.230 nan 0.000 0.409 191 Y N 3.746 124.130 120.300 0.140 0.000 2.323 191 Y HA 0.407 4.957 4.550 -0.000 0.000 0.331 191 Y C 0.118 176.065 175.900 0.078 0.000 1.092 191 Y CA -0.373 57.756 58.100 0.049 0.000 1.150 191 Y CB 1.399 39.855 38.460 -0.006 0.000 1.200 191 Y HN 0.391 nan 8.280 nan 0.000 0.472 192 K N 3.061 123.520 120.400 0.099 0.000 2.378 192 K HA 0.551 4.871 4.320 -0.000 0.000 0.252 192 K C -1.980 174.494 176.600 -0.210 0.000 0.931 192 K CA -0.598 55.684 56.287 -0.008 0.000 0.794 192 K CB 0.976 33.469 32.500 -0.012 0.000 1.181 192 K HN 0.507 nan 8.250 nan 0.000 0.425 193 F N 1.889 121.683 119.950 -0.260 0.000 2.480 193 F HA 0.394 4.920 4.527 -0.000 0.000 0.329 193 F C 0.427 176.080 175.800 -0.245 0.000 1.091 193 F CA -0.815 57.057 58.000 -0.213 0.000 0.972 193 F CB 1.602 40.473 39.000 -0.214 0.000 1.150 193 F HN 0.404 nan 8.300 nan 0.000 0.467 194 N N 4.201 122.892 118.700 -0.015 0.000 2.813 194 N HA 0.211 4.951 4.740 -0.000 0.000 0.282 194 N C -2.301 173.194 175.510 -0.025 0.000 1.748 194 N CA -1.230 51.783 53.050 -0.062 0.000 0.860 194 N CB 1.129 39.571 38.487 -0.075 0.000 1.204 194 N HN 0.221 nan 8.380 nan 0.000 0.490 195 P HA -0.124 nan 4.420 nan 0.000 0.216 195 P C 0.894 178.170 177.300 -0.039 0.000 1.154 195 P CA 0.960 64.051 63.100 -0.015 0.000 0.865 195 P CB 0.415 32.092 31.700 -0.039 0.000 0.789 196 L N -1.360 119.826 121.223 -0.061 0.000 2.645 196 L HA 0.174 4.514 4.340 -0.000 0.000 0.234 196 L C 2.136 178.981 176.870 -0.042 0.000 1.165 196 L CA 0.792 55.591 54.840 -0.068 0.000 0.944 196 L CB -1.842 40.162 42.059 -0.092 0.000 1.149 196 L HN -0.060 nan 8.230 nan 0.000 0.446 197 S N 0.523 116.205 115.700 -0.030 0.000 2.351 197 S HA -0.188 4.282 4.470 -0.000 0.000 0.220 197 S C 2.005 176.600 174.600 -0.007 0.000 1.035 197 S CA 1.990 60.180 58.200 -0.017 0.000 1.031 197 S CB -0.055 63.135 63.200 -0.016 0.000 0.928 197 S HN 0.606 nan 8.310 nan 0.000 0.433 198 S N 0.118 115.814 115.700 -0.007 0.000 2.650 198 S HA 0.298 4.768 4.470 -0.000 0.000 0.219 198 S C 0.471 175.071 174.600 -0.002 0.000 0.960 198 S CA -0.150 58.050 58.200 -0.000 0.000 0.925 198 S CB -0.424 62.777 63.200 0.003 0.000 0.775 198 S HN 0.548 nan 8.310 nan 0.000 0.525 199 M N 3.413 123.006 119.600 -0.012 0.000 2.277 199 M HA 0.263 4.743 4.480 -0.000 0.000 0.350 199 M C 0.188 176.486 176.300 -0.003 0.000 1.180 199 M CA -0.261 55.029 55.300 -0.016 0.000 1.103 199 M CB 1.421 33.991 32.600 -0.049 0.000 1.577 199 M HN 0.359 nan 8.290 nan 0.000 0.459 200 T N -0.034 114.525 114.554 0.008 0.000 2.918 200 T HA 0.225 4.575 4.350 -0.000 0.000 0.283 200 T C 0.944 175.664 174.700 0.033 0.000 1.001 200 T CA -0.544 61.569 62.100 0.021 0.000 1.041 200 T CB 1.583 70.465 68.868 0.025 0.000 1.028 200 T HN 0.744 nan 8.240 nan 0.000 0.511 201 S N 0.187 115.916 115.700 0.048 0.000 2.365 201 S HA -0.235 4.235 4.470 -0.000 0.000 0.225 201 S C 1.843 176.542 174.600 0.164 0.000 1.039 201 S CA 2.053 60.316 58.200 0.105 0.000 1.033 201 S CB -0.753 62.491 63.200 0.073 0.000 0.887 201 S HN 0.896 nan 8.310 nan 0.000 0.447 202 E N 0.229 120.488 120.200 0.099 0.000 2.085 202 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 202 E C 2.011 178.678 176.600 0.112 0.000 0.994 202 E CA 1.545 58.005 56.400 0.101 0.000 0.801 202 E CB -0.213 29.514 29.700 0.045 0.000 0.743 202 E HN 0.714 nan 8.360 nan 0.000 0.453 203 E N -0.153 120.091 120.200 0.074 0.000 2.072 203 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 203 E C 2.237 178.872 176.600 0.057 0.000 0.985 203 E CA 1.101 57.538 56.400 0.063 0.000 0.801 203 E CB 0.097 29.820 29.700 0.038 0.000 0.750 203 E HN 0.137 nan 8.360 nan 0.000 0.452 204 V N 0.273 120.192 119.914 0.007 0.000 2.255 204 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 204 V C 1.753 177.740 176.094 -0.178 0.000 1.051 204 V CA 1.941 64.168 62.300 -0.121 0.000 1.018 204 V CB -0.502 31.212 31.823 -0.181 0.000 0.641 204 V HN 0.416 nan 8.190 nan 0.000 0.445 205 W N 0.269 121.539 121.300 -0.049 0.000 2.425 205 W HA 0.057 4.717 4.660 -0.000 0.000 0.277 205 W C 2.439 178.932 176.519 -0.044 0.000 1.231 205 W CA 1.156 58.447 57.345 -0.090 0.000 1.248 205 W CB -0.823 28.546 29.460 -0.152 0.000 1.117 205 W HN 0.288 nan 8.180 nan 0.000 0.568 206 G N -0.661 108.237 108.800 0.163 0.000 2.421 206 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.216 206 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.216 206 G C 1.222 176.175 174.900 0.088 0.000 1.171 206 G CA 1.140 46.306 45.100 0.109 0.000 0.775 206 G HN 0.302 nan 8.290 nan 0.000 0.543 207 Y N 1.126 121.404 120.300 -0.038 0.000 2.049 207 Y HA -0.171 4.379 4.550 -0.000 0.000 0.277 207 Y C 2.509 178.366 175.900 -0.072 0.000 1.143 207 Y CA 1.818 59.886 58.100 -0.052 0.000 1.115 207 Y CB -0.278 38.139 38.460 -0.072 0.000 0.975 207 Y HN 0.165 nan 8.280 nan 0.000 0.487 208 I N 0.858 121.511 120.570 0.139 0.000 2.194 208 I HA -0.337 3.833 4.170 -0.000 0.000 0.246 208 I C 2.106 178.203 176.117 -0.034 0.000 1.093 208 I CA 1.977 63.268 61.300 -0.014 0.000 1.355 208 I CB -0.654 37.129 38.000 -0.362 0.000 1.046 208 I HN 0.401 nan 8.210 nan 0.000 0.413 209 R N -0.513 119.983 120.500 -0.007 0.000 2.075 209 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 209 R C 2.289 178.592 176.300 0.005 0.000 1.126 209 R CA 1.259 57.377 56.100 0.030 0.000 0.963 209 R CB -0.214 30.128 30.300 0.070 0.000 0.858 209 R HN 0.324 nan 8.270 nan 0.000 0.435 210 M N 0.411 119.993 119.600 -0.031 0.000 2.084 210 M HA -0.138 4.342 4.480 -0.000 0.000 0.259 210 M C 1.851 178.102 176.300 -0.081 0.000 1.072 210 M CA 1.711 56.975 55.300 -0.059 0.000 1.107 210 M CB -0.696 31.849 32.600 -0.092 0.000 1.299 210 M HN 0.065 nan 8.290 nan 0.000 0.413 211 L N 0.263 121.393 121.223 -0.155 0.000 2.650 211 L HA 0.039 4.379 4.340 -0.000 0.000 0.235 211 L C 0.238 177.083 176.870 -0.041 0.000 1.149 211 L CA 0.324 55.086 54.840 -0.131 0.000 0.887 211 L CB -1.131 40.776 42.059 -0.253 0.000 1.021 211 L HN 0.390 nan 8.230 nan 0.000 0.441 212 E N -0.098 120.096 120.200 -0.010 0.000 2.210 212 E HA -0.226 4.124 4.350 -0.000 0.000 0.201 212 E C -0.415 176.217 176.600 0.053 0.000 1.339 212 E CA -0.085 56.340 56.400 0.041 0.000 0.699 212 E CB -1.071 28.651 29.700 0.036 0.000 1.126 212 E HN 0.165 nan 8.360 nan 0.000 0.355 213 L N 1.099 122.368 121.223 0.078 0.000 2.418 213 L HA 0.351 4.691 4.340 -0.000 0.000 0.265 213 L C -1.466 175.487 176.870 0.137 0.000 1.143 213 L CA -1.440 53.460 54.840 0.100 0.000 0.809 213 L CB -0.126 42.036 42.059 0.171 0.000 1.124 213 L HN 0.030 nan 8.230 nan 0.000 0.456 214 P HA 0.240 nan 4.420 nan 0.000 0.278 214 P C -1.654 175.811 177.300 0.275 0.000 1.238 214 P CA -0.138 63.002 63.100 0.065 0.000 0.794 214 P CB 0.800 32.484 31.700 -0.027 0.000 0.955 215 Y N -1.184 119.055 120.300 -0.101 0.000 2.615 215 Y HA 0.473 5.023 4.550 0.000 0.000 0.341 215 Y C -0.224 175.117 175.900 -0.931 0.000 1.089 215 Y CA -1.680 56.110 58.100 -0.517 0.000 1.049 215 Y CB 0.362 38.743 38.460 -0.130 0.000 1.296 215 Y HN 0.212 nan 8.280 nan 0.000 0.470 216 N N 0.973 119.036 118.700 -1.061 0.000 2.454 216 N HA -0.018 4.722 4.740 -0.000 0.000 0.260 216 N C 0.562 175.905 175.510 -0.279 0.000 1.218 216 N CA 0.821 53.420 53.050 -0.751 0.000 0.904 216 N CB 1.318 39.465 38.487 -0.567 0.000 1.065 216 N HN 0.836 nan 8.380 nan 0.000 0.462 217 S N 3.700 119.236 115.700 -0.273 0.000 2.419 217 S HA -0.111 4.359 4.470 -0.000 0.000 0.235 217 S C 1.907 176.452 174.600 -0.092 0.000 1.019 217 S CA 0.730 58.841 58.200 -0.149 0.000 0.982 217 S CB -0.060 63.069 63.200 -0.118 0.000 0.789 217 S HN 0.578 nan 8.310 nan 0.000 0.490 218 L N 0.790 121.862 121.223 -0.250 0.000 2.261 218 L HA -0.150 4.190 4.340 -0.000 0.000 0.216 218 L C 2.180 179.027 176.870 -0.039 0.000 1.114 218 L CA 0.974 55.639 54.840 -0.291 0.000 0.777 218 L CB -0.690 40.890 42.059 -0.799 0.000 0.910 218 L HN 0.401 nan 8.230 nan 0.000 0.440 219 H N 0.144 119.281 119.070 0.112 0.000 2.521 219 H HA -0.067 4.489 4.556 -0.000 0.000 0.286 219 H C 1.307 176.648 175.328 0.020 0.000 1.034 219 H CA 0.897 57.010 56.048 0.108 0.000 1.278 219 H CB 0.091 30.012 29.762 0.265 0.000 1.386 219 H HN 0.519 nan 8.280 nan 0.000 0.567 220 E N 0.303 120.617 120.200 0.191 0.000 2.444 220 E HA 0.103 4.453 4.350 -0.000 0.000 0.191 220 E C 1.027 177.665 176.600 0.063 0.000 1.041 220 E CA -0.079 56.386 56.400 0.108 0.000 0.883 220 E CB 0.537 30.318 29.700 0.135 0.000 1.024 220 E HN 0.249 nan 8.360 nan 0.000 0.470 221 R N -0.705 119.850 120.500 0.092 0.000 2.572 221 R HA 0.166 4.506 4.340 -0.000 0.000 0.370 221 R C 0.603 176.909 176.300 0.010 0.000 1.005 221 R CA 0.348 56.500 56.100 0.087 0.000 1.146 221 R CB 1.412 31.821 30.300 0.181 0.000 1.390 221 R HN 0.199 nan 8.270 nan 0.000 0.553 222 G N 0.278 109.061 108.800 -0.029 0.000 2.163 222 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.213 222 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.213 222 G C -0.474 174.293 174.900 -0.223 0.000 0.991 222 G CA -0.532 44.474 45.100 -0.157 0.000 0.653 222 G HN 0.213 nan 8.290 nan 0.000 0.518 223 Y N 0.211 120.468 120.300 -0.072 0.000 2.341 223 Y HA 0.660 5.210 4.550 0.000 0.000 0.340 223 Y C 1.608 177.536 175.900 0.047 0.000 0.997 223 Y CA -0.559 57.503 58.100 -0.064 0.000 1.149 223 Y CB 0.932 39.295 38.460 -0.161 0.000 1.171 223 Y HN 0.070 nan 8.280 nan 0.000 0.494 224 I N 0.242 120.910 120.570 0.164 0.000 2.900 224 I HA -0.005 4.165 4.170 -0.000 0.000 0.251 224 I C 0.807 177.087 176.117 0.272 0.000 1.102 224 I CA 0.351 61.763 61.300 0.188 0.000 1.457 224 I CB 0.151 38.166 38.000 0.025 0.000 1.285 224 I HN 0.362 nan 8.210 nan 0.000 0.459 225 S N 1.786 117.585 115.700 0.165 0.000 2.438 225 S HA 0.537 5.007 4.470 -0.000 0.000 0.293 225 S C -0.483 174.183 174.600 0.110 0.000 1.141 225 S CA -0.500 57.779 58.200 0.131 0.000 1.080 225 S CB 0.202 63.442 63.200 0.068 0.000 0.978 225 S HN 0.096 nan 8.310 nan 0.000 0.479 226 I N 4.766 125.375 120.570 0.064 0.000 2.378 226 I HA 0.527 4.697 4.170 -0.000 0.000 0.291 226 I C 0.895 176.985 176.117 -0.045 0.000 0.992 226 I CA -0.499 60.781 61.300 -0.034 0.000 1.154 226 I CB 1.669 39.574 38.000 -0.159 0.000 1.315 226 I HN 0.764 nan 8.210 nan 0.000 0.448 227 G N 4.286 113.070 108.800 -0.027 0.000 3.252 227 G HA2 0.389 4.349 3.960 -0.000 0.000 0.181 227 G HA3 0.389 4.349 3.960 -0.000 0.000 0.181 227 G C -0.852 174.071 174.900 0.038 0.000 1.187 227 G CA -0.336 44.731 45.100 -0.055 0.000 0.886 227 G HN 0.564 nan 8.290 nan 0.000 0.615 228 C N 0.700 119.999 119.300 -0.002 0.000 2.604 228 C HA 0.318 4.778 4.460 -0.000 0.000 0.396 228 C C 2.130 177.079 174.990 -0.068 0.000 1.282 228 C CA -0.206 58.797 59.018 -0.026 0.000 2.292 228 C CB 1.297 28.999 27.740 -0.064 0.000 2.633 228 C HN 0.865 nan 8.230 nan 0.000 0.620 229 E N 2.714 122.700 120.200 -0.357 0.000 2.033 229 E HA -0.200 4.150 4.350 -0.000 0.000 0.199 229 E C -0.372 176.187 176.600 -0.069 0.000 1.011 229 E CA 2.202 58.170 56.400 -0.719 0.000 0.815 229 E CB -1.297 28.039 29.700 -0.607 0.000 0.755 229 E HN 0.615 nan 8.360 nan 0.000 0.451 230 P HA -0.033 nan 4.420 nan 0.000 0.226 230 P C 0.910 178.481 177.300 0.451 0.000 1.153 230 P CA 0.780 64.093 63.100 0.355 0.000 0.777 230 P CB -0.045 31.892 31.700 0.395 0.000 0.794 231 C N -1.058 118.398 119.300 0.259 0.000 3.104 231 C HA 0.303 4.763 4.460 -0.000 0.000 0.284 231 C C 0.758 175.933 174.990 0.308 0.000 1.326 231 C CA 0.166 59.399 59.018 0.359 0.000 1.725 231 C CB -0.829 27.035 27.740 0.206 0.000 2.156 231 C HN 0.170 nan 8.230 nan 0.000 0.638 232 T N 1.917 116.759 114.554 0.480 0.000 2.861 232 T HA 0.598 4.948 4.350 -0.000 0.000 0.287 232 T C -0.420 174.641 174.700 0.603 0.000 1.003 232 T CA -0.423 61.966 62.100 0.481 0.000 0.977 232 T CB 1.625 70.705 68.868 0.353 0.000 0.996 232 T HN 0.596 nan 8.240 nan 0.000 0.448 233 R N 1.827 122.525 120.500 0.330 0.000 2.799 233 R HA 0.717 5.057 4.340 -0.000 0.000 0.270 233 R C -3.235 172.835 176.300 -0.384 0.000 1.010 233 R CA -2.180 53.881 56.100 -0.066 0.000 0.916 233 R CB 1.138 31.086 30.300 -0.586 0.000 1.228 233 R HN 0.285 nan 8.270 nan 0.000 0.469 234 P HA 0.112 nan 4.420 nan 0.000 0.276 234 P C -0.295 176.766 177.300 -0.398 0.000 1.244 234 P CA -0.490 62.140 63.100 -0.783 0.000 0.801 234 P CB 1.306 32.496 31.700 -0.850 0.000 1.006 235 V N -0.702 119.043 119.914 -0.280 0.000 2.994 235 V HA 0.503 4.623 4.120 -0.000 0.000 0.318 235 V C 0.459 176.457 176.094 -0.162 0.000 1.085 235 V CA -1.165 61.025 62.300 -0.183 0.000 0.998 235 V CB 0.791 32.547 31.823 -0.113 0.000 1.063 235 V HN 0.311 nan 8.190 nan 0.000 0.447 236 L N 0.936 122.085 121.223 -0.123 0.000 2.482 236 L HA 0.444 4.784 4.340 -0.000 0.000 0.242 236 L C -2.104 174.711 176.870 -0.091 0.000 1.210 236 L CA -1.649 53.129 54.840 -0.104 0.000 0.819 236 L CB 0.224 42.234 42.059 -0.082 0.000 1.203 236 L HN 0.456 nan 8.230 nan 0.000 0.495 237 P HA 0.107 nan 4.420 nan 0.000 0.267 237 P C -0.441 176.822 177.300 -0.062 0.000 1.205 237 P CA 0.338 63.393 63.100 -0.076 0.000 0.765 237 P CB 0.289 31.949 31.700 -0.066 0.000 0.828 238 N N -1.194 117.466 118.700 -0.066 0.000 2.936 238 N HA -0.251 4.488 4.740 -0.000 0.000 0.236 238 N C 0.131 175.620 175.510 -0.035 0.000 0.930 238 N CA 0.636 53.656 53.050 -0.050 0.000 0.966 238 N CB -1.077 37.389 38.487 -0.035 0.000 1.090 238 N HN 0.571 nan 8.380 nan 0.000 0.592 239 Q N 1.170 120.945 119.800 -0.041 0.000 2.314 239 Q HA 0.054 4.394 4.340 -0.000 0.000 0.258 239 Q C -0.143 175.858 176.000 0.002 0.000 0.954 239 Q CA -0.434 55.363 55.803 -0.010 0.000 0.890 239 Q CB 0.575 29.297 28.738 -0.028 0.000 1.210 239 Q HN 0.210 nan 8.270 nan 0.000 0.410 240 H N 3.018 122.077 119.070 -0.019 0.000 2.897 240 H HA -0.080 4.475 4.556 -0.000 0.000 0.347 240 H C 0.715 176.038 175.328 -0.009 0.000 1.068 240 H CA 1.271 57.314 56.048 -0.008 0.000 1.426 240 H CB 0.995 30.759 29.762 0.004 0.000 1.410 240 H HN 0.939 nan 8.280 nan 0.000 0.597 241 E N 3.926 124.006 120.200 -0.201 0.000 2.160 241 E HA -0.260 4.090 4.350 -0.000 0.000 0.195 241 E C 1.757 178.456 176.600 0.164 0.000 0.991 241 E CA 0.914 57.309 56.400 -0.008 0.000 0.810 241 E CB 0.023 29.678 29.700 -0.074 0.000 0.742 241 E HN 0.362 nan 8.360 nan 0.000 0.466 242 R N 1.483 122.237 120.500 0.423 0.000 2.148 242 R HA -0.076 4.264 4.340 -0.000 0.000 0.227 242 R C 1.408 177.776 176.300 0.113 0.000 1.103 242 R CA 1.502 57.725 56.100 0.205 0.000 0.983 242 R CB -0.233 30.143 30.300 0.127 0.000 0.874 242 R HN 0.368 nan 8.270 nan 0.000 0.451 243 E N -1.309 118.972 120.200 0.135 0.000 2.515 243 E HA -0.024 4.326 4.350 -0.000 0.000 0.201 243 E C 1.018 177.682 176.600 0.107 0.000 1.071 243 E CA 0.762 57.225 56.400 0.105 0.000 0.880 243 E CB 0.057 29.809 29.700 0.087 0.000 0.828 243 E HN 0.514 nan 8.360 nan 0.000 0.540 244 G N 0.681 109.525 108.800 0.072 0.000 3.042 244 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.212 244 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.212 244 G C 0.432 175.418 174.900 0.143 0.000 1.166 244 G CA -0.296 44.840 45.100 0.061 0.000 0.767 244 G HN -0.086 nan 8.290 nan 0.000 0.546 245 R N -0.094 120.425 120.500 0.032 0.000 2.480 245 R HA 0.205 4.545 4.340 -0.000 0.000 0.306 245 R C -0.514 175.589 176.300 -0.328 0.000 0.958 245 R CA -1.256 54.649 56.100 -0.325 0.000 0.861 245 R CB 0.580 30.509 30.300 -0.618 0.000 1.171 245 R HN 0.285 nan 8.270 nan 0.000 0.445 246 W N 3.110 124.142 121.300 -0.446 0.000 6.905 246 W HA -0.193 4.467 4.660 -0.000 0.000 0.419 246 W C 0.582 176.520 176.519 -0.969 0.000 1.653 246 W CA 0.489 57.051 57.345 -1.306 0.000 1.131 246 W CB -2.170 26.688 29.460 -1.004 0.000 2.876 246 W HN 0.900 nan 8.180 nan 0.000 1.563 247 W N -0.444 120.655 121.300 -0.335 0.000 2.467 247 W HA 0.032 4.692 4.660 0.000 0.000 0.275 247 W C 1.830 178.337 176.519 -0.020 0.000 1.239 247 W CA 1.694 58.984 57.345 -0.090 0.000 1.266 247 W CB -1.554 27.935 29.460 0.049 0.000 1.112 247 W HN 0.159 nan 8.180 nan 0.000 0.576 248 W N 1.755 122.839 121.300 -0.360 0.000 2.699 248 W HA 0.282 4.942 4.660 0.000 0.000 0.249 248 W C 0.574 177.107 176.519 0.024 0.000 1.280 248 W CA 0.262 57.538 57.345 -0.115 0.000 1.345 248 W CB -0.947 28.368 29.460 -0.240 0.000 1.128 248 W HN -0.102 nan 8.180 nan 0.000 0.642 249 E N 0.000 119.909 120.200 -0.485 0.000 2.725 249 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 249 E CA 0.000 56.279 56.400 -0.202 0.000 0.976 249 E CB 0.000 29.528 29.700 -0.287 0.000 0.812 249 E HN 0.000 nan 8.360 nan 0.000 0.440