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 2ztl_1_D DATA FIRST_RESID 1 DATA SEQUENCE MLKGKVAVVT GSTSGIGLGI ATALAAQGAD IVLNGFGDAA EIEKVRAGLA DATA SEQUENCE AQHGVKVLYD GADLSKGEAV RGLVDNAVRQ MGRIDILVNN AGIQHTALIE DATA SEQUENCE DFPTEKWDAI LALNLSAVFH GTAAALPHMK KQGFGRIINI ASAHGLVASA DATA SEQUENCE NKSAYVAAKH GVVGFTKVTA LETAGQGITA NAICPGWVRT PLVEKQISAL DATA SEQUENCE AEKNGVDQET AARELLSEKQ PSLQFVTPEQ LGGTAVFLAS DAAAQITGTT DATA SEQUENCE VSVDGGWTAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 L N 0.561 121.767 121.223 -0.029 0.000 3.289 2 L HA 0.294 4.617 4.340 -0.028 0.000 0.291 2 L C 0.089 176.928 176.870 -0.052 0.000 1.279 2 L CA -0.272 54.542 54.840 -0.044 0.000 1.025 2 L CB 0.402 42.446 42.059 -0.024 0.000 1.413 2 L HN 0.555 nan 8.230 nan 0.000 0.593 3 K N 1.107 121.480 120.400 -0.046 0.000 2.511 3 K HA 0.200 4.503 4.320 -0.028 0.000 0.280 3 K C 1.246 177.811 176.600 -0.058 0.000 1.008 3 K CA 0.904 57.167 56.287 -0.040 0.000 1.050 3 K CB 0.405 32.886 32.500 -0.031 0.000 0.889 3 K HN 0.347 nan 8.250 nan 0.000 0.484 4 G N 2.340 111.111 108.800 -0.048 0.000 2.179 4 G HA2 -0.293 3.651 3.960 -0.028 0.000 0.260 4 G HA3 -0.293 3.651 3.960 -0.028 0.000 0.260 4 G C -0.160 174.698 174.900 -0.071 0.000 0.977 4 G CA 0.118 45.184 45.100 -0.057 0.000 0.641 4 G HN 0.540 nan 8.290 nan 0.000 0.533 5 K N -0.200 120.158 120.400 -0.071 0.000 2.118 5 K HA 0.673 4.976 4.320 -0.028 0.000 0.254 5 K C -0.281 176.305 176.600 -0.024 0.000 0.961 5 K CA -0.794 55.455 56.287 -0.063 0.000 0.876 5 K CB 2.604 35.057 32.500 -0.079 0.000 1.077 5 K HN 0.019 nan 8.250 nan 0.000 0.440 6 V N 1.691 121.602 119.914 -0.005 0.000 2.417 6 V HA 0.471 4.574 4.120 -0.028 0.000 0.291 6 V C -0.579 175.525 176.094 0.016 0.000 1.024 6 V CA -0.836 61.464 62.300 0.000 0.000 0.861 6 V CB 1.349 33.166 31.823 -0.011 0.000 0.985 6 V HN 0.885 nan 8.190 nan 0.000 0.436 7 A N 4.922 127.749 122.820 0.012 0.000 2.303 7 A HA 0.812 5.115 4.320 -0.028 0.000 0.320 7 A C -0.680 176.908 177.584 0.008 0.000 1.192 7 A CA -0.518 51.529 52.037 0.016 0.000 0.821 7 A CB 1.334 20.343 19.000 0.015 0.000 1.188 7 A HN 0.640 nan 8.150 nan 0.000 0.492 8 V N 3.204 123.121 119.914 0.006 0.000 2.407 8 V HA 0.400 4.503 4.120 -0.028 0.000 0.278 8 V C -0.256 175.839 176.094 0.002 0.000 1.037 8 V CA -0.344 61.956 62.300 0.000 0.000 0.900 8 V CB 1.323 33.140 31.823 -0.010 0.000 0.983 8 V HN 0.598 nan 8.190 nan 0.000 0.459 9 V N 4.220 124.137 119.914 0.004 0.000 2.376 9 V HA 0.362 4.465 4.120 -0.028 0.000 0.287 9 V C 0.481 176.573 176.094 -0.004 0.000 1.015 9 V CA -0.591 61.710 62.300 0.002 0.000 0.834 9 V CB 1.677 33.505 31.823 0.007 0.000 1.001 9 V HN 1.006 nan 8.190 nan 0.000 0.428 10 T N 1.009 115.553 114.554 -0.017 0.000 2.918 10 T HA 0.476 4.810 4.350 -0.028 0.000 0.302 10 T C 1.087 175.762 174.700 -0.041 0.000 1.045 10 T CA 0.451 62.530 62.100 -0.035 0.000 1.114 10 T CB 1.228 70.069 68.868 -0.045 0.000 0.965 10 T HN 2.002 nan 8.240 nan 0.000 0.540 11 G N 1.878 110.634 108.800 -0.073 0.000 2.393 11 G HA2 -0.227 3.716 3.960 -0.028 0.000 0.299 11 G HA3 -0.227 3.716 3.960 -0.028 0.000 0.299 11 G C 0.458 175.338 174.900 -0.033 0.000 0.990 11 G CA 0.310 45.361 45.100 -0.082 0.000 1.118 11 G HN 1.688 nan 8.290 nan 0.000 0.513 12 S N -1.581 114.114 115.700 -0.008 0.000 2.575 12 S HA 0.238 4.691 4.470 -0.028 0.000 0.237 12 S C 1.791 176.395 174.600 0.006 0.000 0.975 12 S CA 0.840 59.044 58.200 0.007 0.000 0.960 12 S CB 0.459 63.671 63.200 0.019 0.000 0.822 12 S HN 1.075 nan 8.310 nan 0.000 0.472 13 T N -0.493 114.059 114.554 -0.003 0.000 3.088 13 T HA 0.235 4.568 4.350 -0.028 0.000 0.259 13 T C 0.851 175.537 174.700 -0.023 0.000 1.122 13 T CA 0.614 62.696 62.100 -0.030 0.000 1.095 13 T CB -0.384 68.460 68.868 -0.040 0.000 0.930 13 T HN 0.648 nan 8.240 nan 0.000 0.508 14 S N -1.492 114.203 115.700 -0.008 0.000 2.661 14 S HA 0.675 5.128 4.470 -0.028 0.000 0.268 14 S C 0.510 175.114 174.600 0.006 0.000 1.162 14 S CA -0.410 57.789 58.200 -0.001 0.000 0.817 14 S CB 1.083 64.285 63.200 0.004 0.000 1.141 14 S HN 1.295 nan 8.310 nan 0.000 0.477 15 G N 1.047 109.853 108.800 0.009 0.000 2.566 15 G HA2 -0.264 3.679 3.960 -0.028 0.000 0.280 15 G HA3 -0.264 3.679 3.960 -0.028 0.000 0.280 15 G C 0.659 175.572 174.900 0.022 0.000 1.225 15 G CA 0.336 45.446 45.100 0.017 0.000 0.966 15 G HN 1.250 nan 8.290 nan 0.000 0.560 16 I N 1.565 122.154 120.570 0.032 0.000 2.163 16 I HA -0.110 4.043 4.170 -0.028 0.000 0.243 16 I C 3.128 179.259 176.117 0.024 0.000 1.085 16 I CA 2.077 63.397 61.300 0.034 0.000 1.347 16 I CB -0.796 37.230 38.000 0.045 0.000 1.044 16 I HN 0.673 nan 8.210 nan 0.000 0.408 17 G N 0.956 109.767 108.800 0.017 0.000 2.440 17 G HA2 -0.269 3.674 3.960 -0.028 0.000 0.218 17 G HA3 -0.269 3.674 3.960 -0.028 0.000 0.218 17 G C 1.633 176.540 174.900 0.011 0.000 1.154 17 G CA 0.628 45.734 45.100 0.010 0.000 0.767 17 G HN 0.256 nan 8.290 nan 0.000 0.552 18 L N 1.711 122.940 121.223 0.011 0.000 2.083 18 L HA 0.154 4.477 4.340 -0.028 0.000 0.209 18 L C 2.752 179.631 176.870 0.015 0.000 1.083 18 L CA 2.236 57.083 54.840 0.011 0.000 0.752 18 L CB -1.067 40.997 42.059 0.007 0.000 0.899 18 L HN 0.161 nan 8.230 nan 0.000 0.433 19 G N -0.268 108.542 108.800 0.017 0.000 2.418 19 G HA2 -0.239 3.705 3.960 -0.028 0.000 0.217 19 G HA3 -0.239 3.705 3.960 -0.028 0.000 0.217 19 G C 1.639 176.548 174.900 0.015 0.000 1.158 19 G CA 1.151 46.263 45.100 0.020 0.000 0.771 19 G HN 0.477 nan 8.290 nan 0.000 0.545 20 I N 1.318 121.897 120.570 0.014 0.000 2.202 20 I HA -0.152 4.002 4.170 -0.028 0.000 0.242 20 I C 3.330 179.447 176.117 -0.001 0.000 1.091 20 I CA 0.944 62.250 61.300 0.010 0.000 1.368 20 I CB -0.331 37.677 38.000 0.013 0.000 1.058 20 I HN 0.239 nan 8.210 nan 0.000 0.410 21 A N 0.545 123.366 122.820 0.001 0.000 1.892 21 A HA -0.243 4.060 4.320 -0.028 0.000 0.218 21 A C 2.392 179.960 177.584 -0.026 0.000 1.188 21 A CA 2.687 54.722 52.037 -0.004 0.000 0.631 21 A CB -1.210 17.796 19.000 0.010 0.000 0.822 21 A HN 0.404 nan 8.150 nan 0.000 0.447 22 T N 0.157 114.700 114.554 -0.018 0.000 2.708 22 T HA -0.024 4.309 4.350 -0.028 0.000 0.266 22 T C 2.226 176.852 174.700 -0.122 0.000 1.037 22 T CA 1.681 63.759 62.100 -0.036 0.000 1.146 22 T CB -0.478 68.405 68.868 0.025 0.000 0.865 22 T HN 0.625 nan 8.240 nan 0.000 0.435 23 A N 1.055 123.837 122.820 -0.063 0.000 1.902 23 A HA 0.017 4.320 4.320 -0.028 0.000 0.217 23 A C 2.290 179.819 177.584 -0.090 0.000 1.181 23 A CA 1.217 53.216 52.037 -0.065 0.000 0.623 23 A CB -0.797 18.195 19.000 -0.013 0.000 0.818 23 A HN 0.477 nan 8.150 nan 0.000 0.443 24 L N -0.882 120.299 121.223 -0.071 0.000 2.093 24 L HA -0.135 4.188 4.340 -0.028 0.000 0.208 24 L C 3.083 179.889 176.870 -0.107 0.000 1.085 24 L CA 0.888 55.693 54.840 -0.060 0.000 0.755 24 L CB -0.539 41.503 42.059 -0.027 0.000 0.904 24 L HN 0.418 nan 8.230 nan 0.000 0.435 25 A N 0.298 123.020 122.820 -0.165 0.000 1.908 25 A HA -0.225 4.078 4.320 -0.028 0.000 0.218 25 A C 2.493 179.833 177.584 -0.407 0.000 1.181 25 A CA 1.863 53.758 52.037 -0.238 0.000 0.627 25 A CB -0.758 18.098 19.000 -0.240 0.000 0.818 25 A HN 0.401 nan 8.150 nan 0.000 0.445 26 A N -1.522 120.937 122.820 -0.602 0.000 2.070 26 A HA -0.102 4.201 4.320 -0.028 0.000 0.220 26 A C 1.863 179.374 177.584 -0.122 0.000 1.159 26 A CA 1.400 53.178 52.037 -0.431 0.000 0.656 26 A CB -0.253 18.577 19.000 -0.284 0.000 0.800 26 A HN 0.483 nan 8.150 nan 0.000 0.453 27 Q N -1.431 118.310 119.800 -0.099 0.000 2.360 27 Q HA 0.196 4.519 4.340 -0.028 0.000 0.202 27 Q C 1.114 177.096 176.000 -0.030 0.000 0.915 27 Q CA 0.729 56.508 55.803 -0.039 0.000 0.943 27 Q CB 0.270 28.993 28.738 -0.025 0.000 1.064 27 Q HN 0.956 nan 8.270 nan 0.000 0.511 28 G N 0.377 109.154 108.800 -0.038 0.000 2.159 28 G HA2 -0.239 3.704 3.960 -0.028 0.000 0.227 28 G HA3 -0.239 3.704 3.960 -0.028 0.000 0.227 28 G C 0.285 175.174 174.900 -0.018 0.000 0.986 28 G CA 0.028 45.120 45.100 -0.014 0.000 0.651 28 G HN 0.541 nan 8.290 nan 0.000 0.523 29 A N 0.383 123.186 122.820 -0.029 0.000 2.401 29 A HA 0.554 4.857 4.320 -0.028 0.000 0.259 29 A C 0.368 177.945 177.584 -0.011 0.000 1.103 29 A CA -0.030 51.995 52.037 -0.021 0.000 0.789 29 A CB 0.388 19.377 19.000 -0.018 0.000 1.035 29 A HN 0.260 nan 8.150 nan 0.000 0.491 30 D N 0.931 121.328 120.400 -0.006 0.000 2.399 30 D HA 0.312 4.935 4.640 -0.028 0.000 0.241 30 D C 0.007 176.309 176.300 0.004 0.000 1.133 30 D CA 0.666 54.668 54.000 0.003 0.000 0.890 30 D CB 0.713 41.513 40.800 0.000 0.000 1.201 30 D HN 0.219 nan 8.370 nan 0.000 0.432 31 I N 1.275 121.853 120.570 0.013 0.000 2.545 31 I HA 0.215 4.368 4.170 -0.028 0.000 0.292 31 I C -0.249 175.883 176.117 0.025 0.000 1.040 31 I CA -0.861 60.449 61.300 0.017 0.000 1.068 31 I CB 1.856 39.869 38.000 0.022 0.000 1.251 31 I HN -0.015 nan 8.210 nan 0.000 0.424 32 V N 6.431 126.357 119.914 0.021 0.000 2.334 32 V HA 0.412 4.515 4.120 -0.028 0.000 0.281 32 V C 0.312 176.434 176.094 0.047 0.000 1.016 32 V CA -0.554 61.763 62.300 0.028 0.000 0.832 32 V CB 1.595 33.418 31.823 0.001 0.000 0.999 32 V HN 0.447 nan 8.190 nan 0.000 0.439 33 L N 4.886 126.168 121.223 0.097 0.000 2.399 33 L HA 0.595 4.918 4.340 -0.028 0.000 0.266 33 L C 0.311 177.298 176.870 0.196 0.000 1.114 33 L CA -0.047 54.880 54.840 0.146 0.000 0.804 33 L CB 1.023 43.197 42.059 0.191 0.000 1.146 33 L HN 0.736 nan 8.230 nan 0.000 0.451 34 N N 0.408 119.212 118.700 0.173 0.000 2.598 34 N HA 0.629 5.352 4.740 -0.028 0.000 0.263 34 N C -0.886 174.683 175.510 0.098 0.000 1.254 34 N CA 0.344 53.464 53.050 0.116 0.000 0.863 34 N CB 2.705 41.182 38.487 -0.016 0.000 1.586 34 N HN 0.776 nan 8.380 nan 0.000 0.491 35 G N 0.482 109.307 108.800 0.042 0.000 2.334 35 G HA2 0.154 4.097 3.960 -0.028 0.000 0.315 35 G HA3 0.154 4.097 3.960 -0.028 0.000 0.315 35 G C -1.935 172.983 174.900 0.030 0.000 1.284 35 G CA -0.836 44.150 45.100 -0.191 0.000 0.985 35 G HN 0.339 nan 8.290 nan 0.000 0.504 36 F N 0.421 120.449 119.950 0.130 0.000 2.509 36 F HA 0.949 5.459 4.527 -0.028 0.000 0.334 36 F C 1.107 176.943 175.800 0.060 0.000 1.060 36 F CA -0.189 57.879 58.000 0.113 0.000 0.997 36 F CB 1.554 40.598 39.000 0.073 0.000 1.271 36 F HN 1.651 nan 8.300 nan 0.000 0.488 37 G N 0.254 109.212 108.800 0.264 0.000 2.356 37 G HA2 0.210 4.153 3.960 -0.028 0.000 0.288 37 G HA3 0.210 4.153 3.960 -0.028 0.000 0.288 37 G C -2.099 172.838 174.900 0.063 0.000 1.302 37 G CA -1.177 43.990 45.100 0.112 0.000 0.887 37 G HN 0.711 nan 8.290 nan 0.000 0.521 38 D N 0.159 120.571 120.400 0.020 0.000 2.390 38 D HA 0.571 5.194 4.640 -0.028 0.000 0.249 38 D C 1.488 177.780 176.300 -0.014 0.000 1.144 38 D CA 0.879 54.883 54.000 0.007 0.000 0.880 38 D CB 1.433 42.232 40.800 -0.001 0.000 1.182 38 D HN 0.819 nan 8.370 nan 0.000 0.451 39 A N 4.072 126.896 122.820 0.006 0.000 1.892 39 A HA -0.152 4.152 4.320 -0.028 0.000 0.218 39 A C 2.166 179.736 177.584 -0.023 0.000 1.188 39 A CA 2.113 54.153 52.037 0.005 0.000 0.631 39 A CB -1.187 17.834 19.000 0.035 0.000 0.822 39 A HN 0.727 nan 8.150 nan 0.000 0.447 40 A N -0.599 122.212 122.820 -0.015 0.000 1.902 40 A HA -0.170 4.133 4.320 -0.028 0.000 0.217 40 A C 1.958 179.520 177.584 -0.036 0.000 1.181 40 A CA 1.719 53.745 52.037 -0.019 0.000 0.623 40 A CB -0.526 18.468 19.000 -0.011 0.000 0.818 40 A HN 0.657 nan 8.150 nan 0.000 0.443 41 E N -0.359 119.816 120.200 -0.041 0.000 2.047 41 E HA -0.122 4.211 4.350 -0.028 0.000 0.191 41 E C 1.908 178.457 176.600 -0.085 0.000 0.987 41 E CA 1.180 57.551 56.400 -0.049 0.000 0.799 41 E CB -0.277 29.400 29.700 -0.038 0.000 0.752 41 E HN 0.697 nan 8.360 nan 0.000 0.449 42 I N 1.086 121.573 120.570 -0.138 0.000 2.208 42 I HA -0.265 3.888 4.170 -0.028 0.000 0.245 42 I C 2.560 178.557 176.117 -0.200 0.000 1.097 42 I CA 1.152 62.299 61.300 -0.254 0.000 1.363 42 I CB -0.176 37.511 38.000 -0.521 0.000 1.051 42 I HN 0.070 nan 8.210 nan 0.000 0.413 43 E N 1.661 121.784 120.200 -0.128 0.000 2.153 43 E HA -0.261 4.072 4.350 -0.028 0.000 0.194 43 E C 2.059 178.634 176.600 -0.042 0.000 0.988 43 E CA 1.500 57.863 56.400 -0.062 0.000 0.811 43 E CB -0.158 29.529 29.700 -0.021 0.000 0.746 43 E HN 0.323 nan 8.360 nan 0.000 0.466 44 K N -0.304 120.070 120.400 -0.044 0.000 2.057 44 K HA -0.105 4.198 4.320 -0.028 0.000 0.207 44 K C 1.953 178.536 176.600 -0.029 0.000 1.049 44 K CA 1.465 57.734 56.287 -0.030 0.000 0.931 44 K CB -0.100 32.383 32.500 -0.027 0.000 0.714 44 K HN 0.078 nan 8.250 nan 0.000 0.440 45 V N 1.670 121.558 119.914 -0.044 0.000 2.255 45 V HA -0.263 3.840 4.120 -0.028 0.000 0.247 45 V C 2.657 178.741 176.094 -0.017 0.000 1.051 45 V CA 2.187 64.467 62.300 -0.033 0.000 1.018 45 V CB -0.641 31.149 31.823 -0.054 0.000 0.641 45 V HN 0.433 nan 8.190 nan 0.000 0.445 46 R N 0.153 120.634 120.500 -0.031 0.000 2.070 46 R HA -0.178 4.145 4.340 -0.028 0.000 0.233 46 R C 2.321 178.632 176.300 0.018 0.000 1.137 46 R CA 1.883 57.985 56.100 0.004 0.000 0.945 46 R CB -0.548 29.760 30.300 0.012 0.000 0.845 46 R HN 0.478 nan 8.270 nan 0.000 0.430 47 A N 0.112 122.936 122.820 0.007 0.000 1.933 47 A HA -0.075 4.228 4.320 -0.028 0.000 0.218 47 A C 2.320 179.906 177.584 0.003 0.000 1.175 47 A CA 1.745 53.787 52.037 0.008 0.000 0.628 47 A CB -1.033 17.969 19.000 0.002 0.000 0.814 47 A HN 0.612 nan 8.150 nan 0.000 0.444 48 G N -0.346 108.452 108.800 -0.003 0.000 2.402 48 G HA2 -0.110 3.834 3.960 -0.028 0.000 0.216 48 G HA3 -0.110 3.834 3.960 -0.028 0.000 0.216 48 G C 1.553 176.447 174.900 -0.010 0.000 1.162 48 G CA 0.899 45.990 45.100 -0.014 0.000 0.777 48 G HN 0.417 nan 8.290 nan 0.000 0.539 49 L N 0.627 121.871 121.223 0.035 0.000 2.017 49 L HA -0.081 4.242 4.340 -0.028 0.000 0.208 49 L C 3.441 180.376 176.870 0.109 0.000 1.073 49 L CA 1.073 55.983 54.840 0.117 0.000 0.745 49 L CB -0.448 41.693 42.059 0.137 0.000 0.894 49 L HN 0.321 nan 8.230 nan 0.000 0.432 50 A N -0.009 122.849 122.820 0.063 0.000 1.883 50 A HA -0.212 4.091 4.320 -0.028 0.000 0.217 50 A C 2.483 180.082 177.584 0.025 0.000 1.186 50 A CA 1.987 54.055 52.037 0.052 0.000 0.624 50 A CB -0.693 18.329 19.000 0.036 0.000 0.822 50 A HN 0.434 nan 8.150 nan 0.000 0.444 51 A N -1.076 121.740 122.820 -0.006 0.000 1.897 51 A HA -0.147 4.156 4.320 -0.028 0.000 0.215 51 A C 2.217 179.759 177.584 -0.069 0.000 1.181 51 A CA 1.676 53.696 52.037 -0.027 0.000 0.620 51 A CB -0.586 18.397 19.000 -0.029 0.000 0.821 51 A HN 0.652 nan 8.150 nan 0.000 0.443 52 Q N -1.235 118.481 119.800 -0.141 0.000 2.084 52 Q HA -0.218 4.106 4.340 -0.028 0.000 0.202 52 Q C 1.455 177.235 176.000 -0.368 0.000 0.978 52 Q CA 1.711 57.328 55.803 -0.310 0.000 0.844 52 Q CB -0.133 28.315 28.738 -0.483 0.000 0.898 52 Q HN 0.796 nan 8.270 nan 0.000 0.426 53 H N -1.898 117.175 119.070 0.004 0.000 2.622 53 H HA 0.222 4.760 4.556 -0.028 0.000 0.269 53 H C 0.803 176.133 175.328 0.003 0.000 0.977 53 H CA 0.728 56.779 56.048 0.004 0.000 1.179 53 H CB 0.999 30.765 29.762 0.006 0.000 1.458 53 H HN 0.480 nan 8.280 nan 0.000 0.531 54 G N 1.839 110.684 108.800 0.075 0.000 2.246 54 G HA2 -0.238 3.705 3.960 -0.028 0.000 0.273 54 G HA3 -0.238 3.705 3.960 -0.028 0.000 0.273 54 G C 0.366 175.298 174.900 0.054 0.000 1.055 54 G CA 0.624 45.752 45.100 0.048 0.000 0.851 54 G HN 0.468 nan 8.290 nan 0.000 0.500 55 V N -4.019 115.935 119.914 0.067 0.000 3.074 55 V HA 0.872 4.975 4.120 -0.028 0.000 0.314 55 V C 0.303 176.421 176.094 0.040 0.000 1.117 55 V CA -1.407 60.922 62.300 0.048 0.000 1.014 55 V CB 1.965 33.818 31.823 0.050 0.000 1.057 55 V HN 0.453 nan 8.190 nan 0.000 0.438 56 K N 1.257 121.673 120.400 0.027 0.000 2.249 56 K HA 0.670 4.973 4.320 -0.028 0.000 0.280 56 K C -1.355 175.264 176.600 0.031 0.000 1.033 56 K CA -0.396 55.906 56.287 0.025 0.000 0.946 56 K CB 1.401 33.910 32.500 0.015 0.000 1.005 56 K HN 0.704 nan 8.250 nan 0.000 0.469 57 V N 5.999 125.936 119.914 0.038 0.000 2.482 57 V HA 0.285 4.388 4.120 -0.028 0.000 0.295 57 V C -0.833 175.296 176.094 0.057 0.000 1.026 57 V CA -1.008 61.321 62.300 0.048 0.000 0.856 57 V CB 1.262 33.119 31.823 0.057 0.000 1.001 57 V HN 0.703 nan 8.190 nan 0.000 0.424 58 L N 5.016 126.274 121.223 0.059 0.000 2.344 58 L HA 0.683 5.006 4.340 -0.028 0.000 0.272 58 L C -1.073 175.876 176.870 0.133 0.000 1.035 58 L CA -0.292 54.589 54.840 0.070 0.000 0.807 58 L CB 1.530 43.605 42.059 0.028 0.000 1.237 58 L HN 0.661 nan 8.230 nan 0.000 0.442 59 Y N 3.642 123.946 120.300 0.007 0.000 2.341 59 Y HA 0.544 5.077 4.550 -0.028 0.000 0.338 59 Y C -1.409 174.498 175.900 0.011 0.000 0.965 59 Y CA -1.118 56.987 58.100 0.009 0.000 1.108 59 Y CB 1.220 39.690 38.460 0.016 0.000 1.180 59 Y HN 0.692 nan 8.280 nan 0.000 0.458 60 D N 3.691 123.773 120.400 -0.530 0.000 2.505 60 D HA 0.285 4.908 4.640 -0.028 0.000 0.250 60 D C 0.453 176.352 176.300 -0.667 0.000 1.164 60 D CA -0.315 53.358 54.000 -0.546 0.000 0.870 60 D CB 1.581 42.245 40.800 -0.225 0.000 1.160 60 D HN 0.914 nan 8.370 nan 0.000 0.549 61 G N 2.396 110.737 108.800 -0.764 0.000 3.210 61 G HA2 0.293 4.236 3.960 -0.028 0.000 0.220 61 G HA3 0.293 4.236 3.960 -0.028 0.000 0.220 61 G C 0.756 175.668 174.900 0.020 0.000 1.200 61 G CA 0.218 45.144 45.100 -0.290 0.000 0.834 61 G HN 0.669 nan 8.290 nan 0.000 0.524 62 A N 0.754 123.543 122.820 -0.051 0.000 2.598 62 A HA 0.176 4.479 4.320 -0.028 0.000 0.239 62 A C 0.379 178.036 177.584 0.122 0.000 1.032 62 A CA 0.084 52.135 52.037 0.023 0.000 0.760 62 A CB 0.244 19.224 19.000 -0.032 0.000 0.946 62 A HN 0.254 nan 8.150 nan 0.000 0.512 63 D N 2.621 123.149 120.400 0.213 0.000 2.336 63 D HA 0.195 4.818 4.640 -0.028 0.000 0.249 63 D C 0.690 177.067 176.300 0.128 0.000 1.213 63 D CA -0.048 54.146 54.000 0.323 0.000 0.870 63 D CB 0.427 41.406 40.800 0.298 0.000 1.076 63 D HN 0.467 nan 8.370 nan 0.000 0.483 64 L N 3.057 124.318 121.223 0.063 0.000 2.627 64 L HA -0.046 4.278 4.340 -0.028 0.000 0.233 64 L C 2.167 179.053 176.870 0.026 0.000 1.144 64 L CA 0.088 54.933 54.840 0.008 0.000 0.892 64 L CB -0.301 41.736 42.059 -0.036 0.000 1.039 64 L HN 0.359 nan 8.230 nan 0.000 0.442 65 S N -1.012 114.726 115.700 0.064 0.000 2.474 65 S HA -0.072 4.381 4.470 -0.028 0.000 0.235 65 S C 0.791 175.409 174.600 0.030 0.000 0.997 65 S CA 0.458 58.692 58.200 0.057 0.000 0.949 65 S CB -0.131 63.117 63.200 0.079 0.000 0.766 65 S HN 0.176 nan 8.310 nan 0.000 0.517 66 K N 1.362 121.764 120.400 0.004 0.000 2.265 66 K HA 0.626 4.929 4.320 -0.028 0.000 0.267 66 K C 1.225 177.740 176.600 -0.142 0.000 0.994 66 K CA 0.030 56.289 56.287 -0.047 0.000 0.860 66 K CB 1.072 33.550 32.500 -0.035 0.000 1.099 66 K HN 0.075 nan 8.250 nan 0.000 0.448 67 G N 2.339 110.965 108.800 -0.290 0.000 2.505 67 G HA2 -0.269 3.674 3.960 -0.028 0.000 0.220 67 G HA3 -0.269 3.674 3.960 -0.028 0.000 0.220 67 G C 0.977 175.565 174.900 -0.520 0.000 1.145 67 G CA 0.721 45.329 45.100 -0.820 0.000 0.761 67 G HN 0.560 nan 8.290 nan 0.000 0.571 68 E N 0.698 120.720 120.200 -0.297 0.000 2.150 68 E HA -0.017 4.317 4.350 -0.028 0.000 0.193 68 E C 2.888 179.414 176.600 -0.123 0.000 0.985 68 E CA 0.929 57.222 56.400 -0.179 0.000 0.814 68 E CB -0.479 29.155 29.700 -0.110 0.000 0.752 68 E HN 0.393 nan 8.360 nan 0.000 0.466 69 A N 0.768 123.525 122.820 -0.104 0.000 1.969 69 A HA -0.108 4.195 4.320 -0.028 0.000 0.218 69 A C 2.546 180.089 177.584 -0.068 0.000 1.169 69 A CA 1.197 53.195 52.037 -0.065 0.000 0.635 69 A CB -0.421 18.559 19.000 -0.034 0.000 0.810 69 A HN 0.135 nan 8.150 nan 0.000 0.445 70 V N -0.011 119.849 119.914 -0.089 0.000 2.307 70 V HA -0.239 3.864 4.120 -0.028 0.000 0.245 70 V C 2.560 178.618 176.094 -0.060 0.000 1.045 70 V CA 2.136 64.397 62.300 -0.065 0.000 1.024 70 V CB -0.857 30.939 31.823 -0.046 0.000 0.651 70 V HN 0.524 nan 8.190 nan 0.000 0.449 71 R N 0.547 120.998 120.500 -0.082 0.000 2.092 71 R HA -0.059 4.264 4.340 -0.028 0.000 0.231 71 R C 2.458 178.735 176.300 -0.038 0.000 1.119 71 R CA 1.353 57.419 56.100 -0.056 0.000 0.970 71 R CB -0.770 29.487 30.300 -0.072 0.000 0.864 71 R HN 0.579 nan 8.270 nan 0.000 0.440 72 G N 1.325 110.095 108.800 -0.049 0.000 2.422 72 G HA2 -0.230 3.713 3.960 -0.028 0.000 0.218 72 G HA3 -0.230 3.713 3.960 -0.028 0.000 0.218 72 G C 1.368 176.243 174.900 -0.041 0.000 1.140 72 G CA 0.286 45.362 45.100 -0.040 0.000 0.775 72 G HN 0.198 nan 8.290 nan 0.000 0.545 73 L N 0.879 122.073 121.223 -0.047 0.000 2.017 73 L HA -0.008 4.315 4.340 -0.028 0.000 0.208 73 L C 2.818 179.660 176.870 -0.046 0.000 1.073 73 L CA 1.565 56.374 54.840 -0.052 0.000 0.745 73 L CB -0.525 41.502 42.059 -0.054 0.000 0.894 73 L HN 0.051 nan 8.230 nan 0.000 0.432 74 V N 0.206 120.098 119.914 -0.035 0.000 2.343 74 V HA -0.286 3.817 4.120 -0.028 0.000 0.247 74 V C 2.334 178.398 176.094 -0.050 0.000 1.051 74 V CA 1.948 64.228 62.300 -0.033 0.000 1.036 74 V CB -0.955 30.868 31.823 -0.001 0.000 0.654 74 V HN 0.474 nan 8.190 nan 0.000 0.451 75 D N 0.240 120.627 120.400 -0.022 0.000 2.092 75 D HA -0.190 4.433 4.640 -0.028 0.000 0.193 75 D C 2.090 178.363 176.300 -0.045 0.000 0.994 75 D CA 1.736 55.727 54.000 -0.015 0.000 0.828 75 D CB -0.538 40.266 40.800 0.006 0.000 0.963 75 D HN 0.424 nan 8.370 nan 0.000 0.450 76 N N 0.567 119.240 118.700 -0.044 0.000 2.104 76 N HA -0.143 4.580 4.740 -0.028 0.000 0.190 76 N C 1.572 177.049 175.510 -0.056 0.000 1.024 76 N CA 1.720 54.742 53.050 -0.047 0.000 0.853 76 N CB -0.264 38.193 38.487 -0.051 0.000 1.008 76 N HN 0.106 nan 8.380 nan 0.000 0.424 77 A N -0.022 122.759 122.820 -0.065 0.000 1.883 77 A HA -0.125 4.178 4.320 -0.028 0.000 0.217 77 A C 2.455 179.985 177.584 -0.091 0.000 1.186 77 A CA 1.966 53.962 52.037 -0.068 0.000 0.624 77 A CB -1.023 17.936 19.000 -0.067 0.000 0.822 77 A HN 0.175 nan 8.150 nan 0.000 0.444 78 V N -0.127 119.701 119.914 -0.144 0.000 2.358 78 V HA -0.238 3.865 4.120 -0.028 0.000 0.246 78 V C 2.616 178.650 176.094 -0.101 0.000 1.047 78 V CA 2.197 64.385 62.300 -0.187 0.000 1.035 78 V CB -0.855 30.725 31.823 -0.405 0.000 0.658 78 V HN 0.657 nan 8.190 nan 0.000 0.452 79 R N -0.171 120.286 120.500 -0.072 0.000 2.094 79 R HA -0.220 4.103 4.340 -0.028 0.000 0.239 79 R C 2.419 178.700 176.300 -0.032 0.000 1.137 79 R CA 1.984 58.061 56.100 -0.038 0.000 0.943 79 R CB -0.138 30.144 30.300 -0.029 0.000 0.850 79 R HN 0.482 nan 8.270 nan 0.000 0.433 80 Q N -0.824 118.955 119.800 -0.035 0.000 2.163 80 Q HA -0.009 4.314 4.340 -0.028 0.000 0.198 80 Q C 1.897 177.883 176.000 -0.023 0.000 0.954 80 Q CA 0.998 56.786 55.803 -0.025 0.000 0.851 80 Q CB 0.181 28.905 28.738 -0.023 0.000 0.928 80 Q HN 0.406 nan 8.270 nan 0.000 0.459 81 M N -1.776 117.805 119.600 -0.032 0.000 2.492 81 M HA 0.257 4.720 4.480 -0.028 0.000 0.255 81 M C 1.155 177.436 176.300 -0.031 0.000 1.139 81 M CA 1.040 56.324 55.300 -0.028 0.000 1.096 81 M CB 0.265 32.847 32.600 -0.029 0.000 1.360 81 M HN 0.349 nan 8.290 nan 0.000 0.480 82 G N 2.078 110.854 108.800 -0.041 0.000 2.279 82 G HA2 -0.231 3.712 3.960 -0.028 0.000 0.223 82 G HA3 -0.231 3.712 3.960 -0.028 0.000 0.223 82 G C 0.401 175.273 174.900 -0.046 0.000 1.015 82 G CA 0.276 45.355 45.100 -0.035 0.000 0.621 82 G HN 0.555 nan 8.290 nan 0.000 0.506 83 R N -1.090 119.372 120.500 -0.063 0.000 2.752 83 R HA 0.771 5.094 4.340 -0.028 0.000 0.277 83 R C -1.760 174.496 176.300 -0.074 0.000 1.024 83 R CA -0.849 55.213 56.100 -0.063 0.000 0.866 83 R CB 0.957 31.246 30.300 -0.018 0.000 1.278 83 R HN 0.689 nan 8.270 nan 0.000 0.473 84 I N 1.207 121.746 120.570 -0.051 0.000 2.500 84 I HA 0.293 4.447 4.170 -0.028 0.000 0.286 84 I C -0.716 175.440 176.117 0.066 0.000 1.063 84 I CA -0.572 60.718 61.300 -0.016 0.000 1.062 84 I CB 2.087 40.055 38.000 -0.054 0.000 1.223 84 I HN 0.766 nan 8.210 nan 0.000 0.435 85 D N 6.859 127.318 120.400 0.099 0.000 2.394 85 D HA 0.282 4.906 4.640 -0.028 0.000 0.226 85 D C 0.048 176.472 176.300 0.207 0.000 0.990 85 D CA 0.883 55.023 54.000 0.233 0.000 0.902 85 D CB 1.243 42.178 40.800 0.225 0.000 1.038 85 D HN 0.330 nan 8.370 nan 0.000 0.499 86 I N 1.647 122.285 120.570 0.113 0.000 2.499 86 I HA 0.209 4.362 4.170 -0.028 0.000 0.288 86 I C -1.251 174.885 176.117 0.032 0.000 1.048 86 I CA -0.845 60.495 61.300 0.067 0.000 1.062 86 I CB 2.830 40.873 38.000 0.072 0.000 1.238 86 I HN -0.209 nan 8.210 nan 0.000 0.426 87 L N 8.379 129.612 121.223 0.016 0.000 2.298 87 L HA 0.580 4.903 4.340 -0.028 0.000 0.284 87 L C -0.904 175.970 176.870 0.007 0.000 1.013 87 L CA -0.409 54.438 54.840 0.011 0.000 0.824 87 L CB 1.540 43.608 42.059 0.015 0.000 1.221 87 L HN 0.333 nan 8.230 nan 0.000 0.418 88 V N 5.097 125.014 119.914 0.004 0.000 2.311 88 V HA 0.366 4.469 4.120 -0.028 0.000 0.275 88 V C -0.054 176.038 176.094 -0.004 0.000 1.022 88 V CA -0.551 61.750 62.300 0.002 0.000 0.830 88 V CB 0.901 32.726 31.823 0.003 0.000 1.012 88 V HN 0.773 nan 8.190 nan 0.000 0.452 89 N N 3.947 122.645 118.700 -0.004 0.000 2.482 89 N HA 0.192 4.915 4.740 -0.028 0.000 0.242 89 N C 0.775 176.272 175.510 -0.021 0.000 1.100 89 N CA -0.249 52.792 53.050 -0.015 0.000 0.946 89 N CB 0.446 38.925 38.487 -0.014 0.000 1.227 89 N HN 0.731 nan 8.380 nan 0.000 0.508 90 N N 1.918 120.605 118.700 -0.022 0.000 2.503 90 N HA 0.125 4.849 4.740 -0.028 0.000 0.210 90 N C 0.004 175.503 175.510 -0.019 0.000 1.077 90 N CA -0.188 52.852 53.050 -0.016 0.000 0.855 90 N CB 0.372 38.855 38.487 -0.007 0.000 1.323 90 N HN 0.440 nan 8.380 nan 0.000 0.452 91 A N 0.026 122.824 122.820 -0.036 0.000 2.567 91 A HA 0.487 4.791 4.320 -0.028 0.000 0.240 91 A C 0.548 178.119 177.584 -0.021 0.000 1.053 91 A CA 0.818 52.828 52.037 -0.046 0.000 0.755 91 A CB -0.627 18.318 19.000 -0.091 0.000 0.978 91 A HN 0.466 nan 8.150 nan 0.000 0.507 92 G N 0.741 109.549 108.800 0.014 0.000 2.673 92 G HA2 0.608 4.551 3.960 -0.028 0.000 0.292 92 G HA3 0.608 4.551 3.960 -0.028 0.000 0.292 92 G C -0.800 174.170 174.900 0.117 0.000 1.450 92 G CA -0.152 44.982 45.100 0.057 0.000 0.837 92 G HN 1.454 nan 8.290 nan 0.000 0.505 93 I N -2.219 118.449 120.570 0.163 0.000 3.108 93 I HA 0.926 5.079 4.170 -0.028 0.000 0.312 93 I C -0.865 175.431 176.117 0.298 0.000 1.095 93 I CA -1.327 60.090 61.300 0.194 0.000 1.000 93 I CB 2.518 40.610 38.000 0.153 0.000 1.229 93 I HN 0.500 nan 8.210 nan 0.000 0.454 94 Q N 1.525 121.465 119.800 0.234 0.000 2.423 94 Q HA 0.587 4.910 4.340 -0.028 0.000 0.278 94 Q C -1.774 174.373 176.000 0.244 0.000 1.097 94 Q CA -0.500 55.423 55.803 0.200 0.000 0.809 94 Q CB 1.763 30.509 28.738 0.014 0.000 1.391 94 Q HN 0.822 nan 8.270 nan 0.000 0.428 95 H N -0.419 118.740 119.070 0.149 0.000 3.099 95 H HA 0.526 5.066 4.556 -0.026 0.000 0.342 95 H C -1.558 173.835 175.328 0.109 0.000 1.054 95 H CA -0.257 55.833 56.048 0.070 0.000 1.328 95 H CB 1.467 31.221 29.762 -0.014 0.000 1.876 95 H HN 0.612 nan 8.280 nan 0.000 0.495 96 T N 3.690 117.983 114.554 -0.436 0.000 2.795 96 T HA 0.831 5.164 4.350 -0.028 0.000 0.282 96 T C -0.730 173.805 174.700 -0.275 0.000 0.980 96 T CA 0.131 62.123 62.100 -0.179 0.000 1.012 96 T CB 0.939 69.739 68.868 -0.114 0.000 0.936 96 T HN 0.794 nan 8.240 nan 0.000 0.457 97 A N 2.846 125.689 122.820 0.038 0.000 2.581 97 A HA 0.566 4.869 4.320 -0.028 0.000 0.294 97 A C -1.049 176.693 177.584 0.265 0.000 1.035 97 A CA -0.972 51.111 52.037 0.078 0.000 0.684 97 A CB 0.595 19.564 19.000 -0.052 0.000 1.282 97 A HN 0.751 nan 8.150 nan 0.000 0.417 98 L N 2.230 123.555 121.223 0.171 0.000 2.506 98 L HA 0.093 4.416 4.340 -0.028 0.000 0.281 98 L C 1.648 178.663 176.870 0.243 0.000 1.228 98 L CA -0.038 54.903 54.840 0.167 0.000 0.850 98 L CB 0.171 42.290 42.059 0.100 0.000 1.110 98 L HN 0.795 nan 8.230 nan 0.000 0.496 99 I N 1.255 121.934 120.570 0.181 0.000 2.194 99 I HA -0.285 3.868 4.170 -0.028 0.000 0.246 99 I C 2.394 178.591 176.117 0.133 0.000 1.093 99 I CA 1.478 62.865 61.300 0.144 0.000 1.355 99 I CB -0.272 37.749 38.000 0.035 0.000 1.046 99 I HN 0.824 nan 8.210 nan 0.000 0.413 100 E N 0.205 120.461 120.200 0.094 0.000 2.358 100 E HA -0.172 4.161 4.350 -0.028 0.000 0.195 100 E C 0.522 177.175 176.600 0.088 0.000 1.010 100 E CA 0.966 57.406 56.400 0.066 0.000 0.856 100 E CB -0.226 29.497 29.700 0.038 0.000 0.795 100 E HN 0.492 nan 8.360 nan 0.000 0.504 101 D N 0.132 120.607 120.400 0.124 0.000 2.369 101 D HA 0.091 4.714 4.640 -0.028 0.000 0.211 101 D C -0.581 175.809 176.300 0.149 0.000 1.077 101 D CA -0.171 53.894 54.000 0.109 0.000 0.842 101 D CB -0.312 40.535 40.800 0.079 0.000 0.947 101 D HN 0.077 nan 8.370 nan 0.000 0.509 102 F N 2.599 122.605 119.950 0.092 0.000 2.466 102 F HA 0.227 4.736 4.527 -0.030 0.000 0.363 102 F C -1.854 174.019 175.800 0.122 0.000 1.109 102 F CA -2.116 55.976 58.000 0.154 0.000 1.161 102 F CB 0.671 39.784 39.000 0.189 0.000 1.117 102 F HN -0.256 nan 8.300 nan 0.000 0.539 103 P HA 0.019 nan 4.420 nan 0.000 0.263 103 P C 0.678 178.106 177.300 0.213 0.000 1.195 103 P CA 0.279 63.413 63.100 0.057 0.000 0.762 103 P CB 0.763 32.403 31.700 -0.101 0.000 0.799 104 T N 1.536 116.199 114.554 0.181 0.000 2.803 104 T HA -0.170 4.163 4.350 -0.028 0.000 0.269 104 T C 1.316 176.162 174.700 0.243 0.000 1.052 104 T CA 1.533 63.764 62.100 0.218 0.000 1.136 104 T CB -0.281 68.652 68.868 0.108 0.000 0.864 104 T HN 0.474 nan 8.240 nan 0.000 0.467 105 E N 0.951 121.232 120.200 0.136 0.000 2.077 105 E HA -0.049 4.284 4.350 -0.028 0.000 0.193 105 E C 2.374 179.034 176.600 0.100 0.000 0.989 105 E CA 0.883 57.339 56.400 0.092 0.000 0.800 105 E CB -0.070 29.645 29.700 0.026 0.000 0.746 105 E HN 0.275 nan 8.360 nan 0.000 0.452 106 K N -0.052 120.393 120.400 0.074 0.000 2.062 106 K HA -0.089 4.214 4.320 -0.028 0.000 0.205 106 K C 1.925 178.762 176.600 0.394 0.000 1.051 106 K CA 0.646 56.971 56.287 0.064 0.000 0.941 106 K CB -0.584 31.688 32.500 -0.379 0.000 0.719 106 K HN 0.330 nan 8.250 nan 0.000 0.440 107 W N 3.219 124.780 121.300 0.435 0.000 2.317 107 W HA -0.271 4.372 4.660 -0.029 0.000 0.318 107 W C 0.921 177.525 176.519 0.141 0.000 1.227 107 W CA 1.873 59.387 57.345 0.282 0.000 1.269 107 W CB -0.207 29.354 29.460 0.167 0.000 1.155 107 W HN 0.111 nan 8.180 nan 0.000 0.484 108 D N 0.290 120.863 120.400 0.287 0.000 2.117 108 D HA -0.125 4.498 4.640 -0.028 0.000 0.197 108 D C 2.353 178.674 176.300 0.034 0.000 0.987 108 D CA 2.056 56.145 54.000 0.147 0.000 0.829 108 D CB -0.821 40.089 40.800 0.185 0.000 0.961 108 D HN 0.193 nan 8.370 nan 0.000 0.460 109 A N 0.515 123.371 122.820 0.059 0.000 1.898 109 A HA -0.101 4.203 4.320 -0.028 0.000 0.216 109 A C 2.367 179.959 177.584 0.012 0.000 1.181 109 A CA 0.788 52.850 52.037 0.043 0.000 0.620 109 A CB -0.633 18.400 19.000 0.055 0.000 0.819 109 A HN 0.172 nan 8.150 nan 0.000 0.442 110 I N -0.062 120.507 120.570 -0.002 0.000 2.202 110 I HA -0.229 3.924 4.170 -0.028 0.000 0.242 110 I C 2.297 178.315 176.117 -0.164 0.000 1.091 110 I CA 0.959 62.237 61.300 -0.038 0.000 1.368 110 I CB -0.245 37.769 38.000 0.023 0.000 1.058 110 I HN 0.292 nan 8.210 nan 0.000 0.410 111 L N 0.372 121.417 121.223 -0.296 0.000 2.083 111 L HA -0.209 4.114 4.340 -0.028 0.000 0.209 111 L C 2.846 179.634 176.870 -0.138 0.000 1.083 111 L CA 1.428 56.096 54.840 -0.287 0.000 0.752 111 L CB -0.975 40.864 42.059 -0.367 0.000 0.899 111 L HN 0.259 nan 8.230 nan 0.000 0.433 112 A N 0.028 122.807 122.820 -0.069 0.000 1.898 112 A HA -0.194 4.109 4.320 -0.028 0.000 0.216 112 A C 2.197 179.780 177.584 -0.001 0.000 1.181 112 A CA 1.629 53.665 52.037 -0.003 0.000 0.620 112 A CB -0.499 18.519 19.000 0.030 0.000 0.819 112 A HN 0.314 nan 8.150 nan 0.000 0.442 113 L N -0.179 121.036 121.223 -0.013 0.000 2.084 113 L HA 0.053 4.377 4.340 -0.028 0.000 0.202 113 L C 1.616 178.457 176.870 -0.049 0.000 1.074 113 L CA 2.060 56.893 54.840 -0.011 0.000 0.757 113 L CB -0.758 41.309 42.059 0.013 0.000 0.918 113 L HN 0.294 nan 8.230 nan 0.000 0.444 114 N N -0.954 117.700 118.700 -0.077 0.000 2.331 114 N HA -0.089 4.634 4.740 -0.028 0.000 0.180 114 N C 1.353 176.768 175.510 -0.158 0.000 1.019 114 N CA 1.427 54.400 53.050 -0.128 0.000 0.881 114 N CB 0.058 38.437 38.487 -0.181 0.000 0.972 114 N HN 0.345 nan 8.380 nan 0.000 0.435 115 L N -1.169 119.961 121.223 -0.155 0.000 2.666 115 L HA 0.323 4.646 4.340 -0.028 0.000 0.184 115 L C 1.704 178.461 176.870 -0.189 0.000 1.092 115 L CA 0.923 55.654 54.840 -0.182 0.000 0.857 115 L CB -0.765 41.182 42.059 -0.187 0.000 1.281 115 L HN -0.155 nan 8.230 nan 0.000 0.489 116 S N 0.729 116.359 115.700 -0.116 0.000 2.383 116 S HA -0.133 4.320 4.470 -0.028 0.000 0.229 116 S C 2.025 176.624 174.600 -0.001 0.000 1.030 116 S CA 1.251 59.421 58.200 -0.050 0.000 1.002 116 S CB -0.627 62.608 63.200 0.058 0.000 0.829 116 S HN 0.617 nan 8.310 nan 0.000 0.467 117 A N 1.022 123.848 122.820 0.010 0.000 1.978 117 A HA -0.050 4.253 4.320 -0.028 0.000 0.220 117 A C 2.269 179.815 177.584 -0.064 0.000 1.170 117 A CA 1.383 53.431 52.037 0.018 0.000 0.636 117 A CB -0.730 18.265 19.000 -0.007 0.000 0.810 117 A HN 0.372 nan 8.150 nan 0.000 0.448 118 V N -0.971 118.854 119.914 -0.149 0.000 2.358 118 V HA -0.205 3.898 4.120 -0.028 0.000 0.246 118 V C 2.246 178.144 176.094 -0.326 0.000 1.047 118 V CA 1.899 64.078 62.300 -0.202 0.000 1.035 118 V CB -1.049 30.631 31.823 -0.239 0.000 0.658 118 V HN 0.671 nan 8.190 nan 0.000 0.452 119 F N 1.239 120.746 119.950 -0.738 0.000 2.069 119 F HA -0.218 4.292 4.527 -0.029 0.000 0.298 119 F C 2.552 178.189 175.800 -0.271 0.000 1.113 119 F CA 2.044 59.584 58.000 -0.766 0.000 1.214 119 F CB -0.853 37.682 39.000 -0.776 0.000 0.978 119 F HN 0.237 nan 8.300 nan 0.000 0.474 120 H N -0.106 118.637 119.070 -0.545 0.000 2.353 120 H HA -0.018 4.521 4.556 -0.028 0.000 0.300 120 H C 2.535 177.676 175.328 -0.312 0.000 1.090 120 H CA 1.346 57.042 56.048 -0.587 0.000 1.327 120 H CB -1.146 28.418 29.762 -0.330 0.000 1.383 120 H HN 0.460 nan 8.280 nan 0.000 0.508 121 G N 0.079 108.840 108.800 -0.065 0.000 2.421 121 G HA2 -0.252 3.691 3.960 -0.028 0.000 0.216 121 G HA3 -0.252 3.691 3.960 -0.028 0.000 0.216 121 G C 1.838 176.734 174.900 -0.006 0.000 1.171 121 G CA 1.479 46.561 45.100 -0.030 0.000 0.775 121 G HN 0.350 nan 8.290 nan 0.000 0.543 122 T N 1.807 116.379 114.554 0.030 0.000 2.684 122 T HA -0.059 4.274 4.350 -0.028 0.000 0.267 122 T C 2.806 177.547 174.700 0.068 0.000 1.036 122 T CA 1.691 63.861 62.100 0.117 0.000 1.148 122 T CB -0.448 68.637 68.868 0.363 0.000 0.863 122 T HN 0.384 nan 8.240 nan 0.000 0.436 123 A N 1.350 124.160 122.820 -0.017 0.000 1.940 123 A HA 0.109 4.412 4.320 -0.028 0.000 0.219 123 A C 2.612 180.179 177.584 -0.028 0.000 1.176 123 A CA 1.919 53.925 52.037 -0.052 0.000 0.631 123 A CB -1.022 17.808 19.000 -0.282 0.000 0.814 123 A HN 0.529 nan 8.150 nan 0.000 0.446 124 A N -0.527 122.277 122.820 -0.026 0.000 1.929 124 A HA 0.297 4.600 4.320 -0.028 0.000 0.216 124 A C 2.434 180.084 177.584 0.109 0.000 1.176 124 A CA 1.715 53.768 52.037 0.027 0.000 0.628 124 A CB -0.783 18.229 19.000 0.019 0.000 0.816 124 A HN 0.969 nan 8.150 nan 0.000 0.444 125 A N -0.289 122.587 122.820 0.093 0.000 1.929 125 A HA 0.097 4.400 4.320 -0.028 0.000 0.216 125 A C 2.110 179.764 177.584 0.116 0.000 1.176 125 A CA 1.144 53.263 52.037 0.136 0.000 0.628 125 A CB -0.512 18.532 19.000 0.073 0.000 0.816 125 A HN 0.437 nan 8.150 nan 0.000 0.444 126 L N -0.387 120.866 121.223 0.051 0.000 2.046 126 L HA -0.127 4.196 4.340 -0.028 0.000 0.208 126 L C -0.510 176.353 176.870 -0.013 0.000 1.077 126 L CA 1.491 56.341 54.840 0.017 0.000 0.747 126 L CB -1.352 40.711 42.059 0.007 0.000 0.896 126 L HN 0.251 nan 8.230 nan 0.000 0.432 127 P HA -0.160 nan 4.420 nan 0.000 0.216 127 P C 1.349 178.545 177.300 -0.174 0.000 1.150 127 P CA 1.383 64.394 63.100 -0.147 0.000 0.837 127 P CB -0.157 31.405 31.700 -0.231 0.000 0.786 128 H N -1.259 117.815 119.070 0.007 0.000 2.321 128 H HA -0.009 4.531 4.556 -0.028 0.000 0.300 128 H C 2.041 177.382 175.328 0.023 0.000 1.087 128 H CA 1.391 57.447 56.048 0.014 0.000 1.319 128 H CB -0.819 28.952 29.762 0.015 0.000 1.379 128 H HN 0.188 nan 8.280 nan 0.000 0.501 129 M N 0.589 120.271 119.600 0.138 0.000 2.117 129 M HA -0.145 4.318 4.480 -0.028 0.000 0.262 129 M C 2.349 178.677 176.300 0.047 0.000 1.065 129 M CA 1.451 56.801 55.300 0.084 0.000 1.114 129 M CB -0.136 32.483 32.600 0.032 0.000 1.361 129 M HN 0.095 nan 8.290 nan 0.000 0.408 130 K N 0.208 120.618 120.400 0.017 0.000 2.057 130 K HA -0.193 4.111 4.320 -0.028 0.000 0.207 130 K C 2.053 178.660 176.600 0.013 0.000 1.049 130 K CA 1.321 57.608 56.287 0.001 0.000 0.931 130 K CB -0.149 32.340 32.500 -0.018 0.000 0.714 130 K HN 0.215 nan 8.250 nan 0.000 0.440 131 K N 1.136 121.546 120.400 0.017 0.000 2.097 131 K HA -0.170 4.133 4.320 -0.028 0.000 0.205 131 K C 2.039 178.666 176.600 0.045 0.000 1.050 131 K CA 1.343 57.644 56.287 0.022 0.000 0.938 131 K CB 0.133 32.643 32.500 0.016 0.000 0.718 131 K HN 0.111 nan 8.250 nan 0.000 0.442 132 Q N -0.836 119.006 119.800 0.071 0.000 2.224 132 Q HA -0.044 4.279 4.340 -0.028 0.000 0.203 132 Q C 0.910 176.969 176.000 0.099 0.000 0.970 132 Q CA 1.085 56.943 55.803 0.092 0.000 0.865 132 Q CB 0.135 28.954 28.738 0.136 0.000 0.922 132 Q HN 0.635 nan 8.270 nan 0.000 0.445 133 G N 0.255 109.106 108.800 0.085 0.000 2.160 133 G HA2 -0.304 3.639 3.960 -0.028 0.000 0.251 133 G HA3 -0.304 3.639 3.960 -0.028 0.000 0.251 133 G C -0.382 174.610 174.900 0.155 0.000 1.008 133 G CA 0.402 45.552 45.100 0.083 0.000 0.724 133 G HN 0.320 nan 8.290 nan 0.000 0.514 134 F N -0.450 119.498 119.950 -0.004 0.000 2.615 134 F HA 0.606 5.116 4.527 -0.028 0.000 0.312 134 F C 0.003 175.800 175.800 -0.006 0.000 1.119 134 F CA 0.373 58.367 58.000 -0.010 0.000 0.979 134 F CB 1.674 40.667 39.000 -0.011 0.000 1.266 134 F HN 0.671 nan 8.300 nan 0.000 0.444 135 G N 4.507 112.811 108.800 -0.826 0.000 2.632 135 G HA2 0.590 4.533 3.960 -0.028 0.000 0.292 135 G HA3 0.590 4.533 3.960 -0.028 0.000 0.292 135 G C -2.369 172.146 174.900 -0.642 0.000 1.465 135 G CA -1.082 43.705 45.100 -0.522 0.000 0.824 135 G HN 0.525 nan 8.290 nan 0.000 0.509 136 R N 0.637 120.943 120.500 -0.323 0.000 2.502 136 R HA 0.440 4.763 4.340 -0.028 0.000 0.298 136 R C -1.072 175.170 176.300 -0.097 0.000 1.018 136 R CA -0.641 55.331 56.100 -0.215 0.000 0.899 136 R CB 1.886 32.100 30.300 -0.142 0.000 1.181 136 R HN 0.504 nan 8.270 nan 0.000 0.444 137 I N 4.668 125.188 120.570 -0.082 0.000 2.362 137 I HA 0.451 4.604 4.170 -0.028 0.000 0.289 137 I C 0.056 176.157 176.117 -0.026 0.000 0.994 137 I CA -0.579 60.702 61.300 -0.032 0.000 1.158 137 I CB 1.493 39.489 38.000 -0.007 0.000 1.315 137 I HN 0.383 nan 8.210 nan 0.000 0.451 138 I N 6.287 126.851 120.570 -0.011 0.000 2.420 138 I HA 0.293 4.447 4.170 -0.028 0.000 0.282 138 I C -0.584 175.534 176.117 0.000 0.000 1.019 138 I CA -0.343 60.952 61.300 -0.009 0.000 1.130 138 I CB 1.038 39.033 38.000 -0.008 0.000 1.262 138 I HN 0.563 nan 8.210 nan 0.000 0.454 139 N N 6.699 125.401 118.700 0.003 0.000 2.438 139 N HA 0.407 5.130 4.740 -0.028 0.000 0.282 139 N C -0.665 174.835 175.510 -0.017 0.000 1.037 139 N CA -0.749 52.301 53.050 0.001 0.000 0.942 139 N CB 1.624 40.124 38.487 0.021 0.000 1.136 139 N HN 0.366 nan 8.380 nan 0.000 0.481 140 I N 2.683 123.239 120.570 -0.023 0.000 2.269 140 I HA 0.178 4.332 4.170 -0.028 0.000 0.293 140 I C 1.020 177.104 176.117 -0.054 0.000 1.106 140 I CA -0.042 61.241 61.300 -0.028 0.000 1.248 140 I CB -0.624 37.370 38.000 -0.011 0.000 1.444 140 I HN 0.619 nan 8.210 nan 0.000 0.497 141 A N 5.097 127.873 122.820 -0.073 0.000 3.988 141 A HA 0.684 4.988 4.320 -0.028 0.000 0.172 141 A C 0.637 178.151 177.584 -0.117 0.000 1.739 141 A CA 0.234 52.203 52.037 -0.114 0.000 1.323 141 A CB 0.321 19.247 19.000 -0.122 0.000 1.178 141 A HN 0.606 nan 8.150 nan 0.000 0.402 142 S N -5.332 110.274 115.700 -0.156 0.000 2.645 142 S HA 0.441 4.894 4.470 -0.028 0.000 0.268 142 S C 0.456 174.846 174.600 -0.351 0.000 1.110 142 S CA 0.573 58.656 58.200 -0.196 0.000 0.823 142 S CB 0.376 63.550 63.200 -0.043 0.000 1.091 142 S HN 1.774 nan 8.310 nan 0.000 0.466 143 A N 1.078 123.510 122.820 -0.648 0.000 1.986 143 A HA -0.080 4.223 4.320 -0.028 0.000 0.220 143 A C 1.303 178.500 177.584 -0.646 0.000 1.171 143 A CA 2.200 53.685 52.037 -0.918 0.000 0.640 143 A CB -1.296 16.523 19.000 -1.968 0.000 0.811 143 A HN 0.906 nan 8.150 nan 0.000 0.451 144 H N -1.153 117.709 119.070 -0.347 0.000 2.563 144 H HA 0.121 4.659 4.556 -0.029 0.000 0.272 144 H C 1.968 177.275 175.328 -0.035 0.000 1.005 144 H CA 0.101 56.115 56.048 -0.056 0.000 1.171 144 H CB 0.095 29.957 29.762 0.166 0.000 1.351 144 H HN 0.524 nan 8.280 nan 0.000 0.602 145 G N -0.448 108.262 108.800 -0.150 0.000 2.777 145 G HA2 0.007 3.950 3.960 -0.028 0.000 0.211 145 G HA3 0.007 3.950 3.960 -0.028 0.000 0.211 145 G C 1.099 175.517 174.900 -0.804 0.000 1.149 145 G CA 0.154 45.039 45.100 -0.358 0.000 0.785 145 G HN 0.306 nan 8.290 nan 0.000 0.536 146 L N -0.573 120.353 121.223 -0.495 0.000 2.730 146 L HA 0.297 4.621 4.340 -0.028 0.000 0.236 146 L C 0.659 177.489 176.870 -0.067 0.000 1.061 146 L CA 0.022 54.648 54.840 -0.357 0.000 0.898 146 L CB 0.725 42.651 42.059 -0.221 0.000 1.270 146 L HN 0.119 nan 8.230 nan 0.000 0.500 147 V N -3.330 116.629 119.914 0.076 0.000 3.156 147 V HA 0.962 5.065 4.120 -0.028 0.000 0.311 147 V C -0.689 175.647 176.094 0.403 0.000 1.208 147 V CA -0.642 61.803 62.300 0.243 0.000 1.063 147 V CB 1.592 33.537 31.823 0.203 0.000 1.098 147 V HN -0.048 nan 8.190 nan 0.000 0.452 148 A N 0.188 123.217 122.820 0.348 0.000 2.386 148 A HA 0.969 5.272 4.320 -0.028 0.000 0.308 148 A C -0.235 177.558 177.584 0.349 0.000 1.128 148 A CA -0.557 51.670 52.037 0.318 0.000 0.789 148 A CB 1.738 20.821 19.000 0.138 0.000 1.325 148 A HN 1.138 nan 8.150 nan 0.000 0.437 149 S N -0.738 115.077 115.700 0.193 0.000 2.599 149 S HA 0.734 5.188 4.470 -0.028 0.000 0.294 149 S C 0.084 174.733 174.600 0.082 0.000 1.094 149 S CA -0.041 58.267 58.200 0.181 0.000 0.931 149 S CB 1.744 65.097 63.200 0.256 0.000 1.093 149 S HN 1.497 nan 8.310 nan 0.000 0.488 150 A N 1.641 124.518 122.820 0.094 0.000 2.483 150 A HA 0.495 4.798 4.320 -0.028 0.000 0.238 150 A C 0.653 178.286 177.584 0.081 0.000 1.070 150 A CA -0.015 52.069 52.037 0.077 0.000 0.770 150 A CB -0.473 18.572 19.000 0.074 0.000 1.008 150 A HN 0.959 nan 8.150 nan 0.000 0.497 151 N N -0.721 118.036 118.700 0.096 0.000 2.965 151 N HA -0.140 4.583 4.740 -0.028 0.000 0.232 151 N C -0.216 175.404 175.510 0.182 0.000 0.913 151 N CA 2.002 55.134 53.050 0.138 0.000 0.981 151 N CB -1.132 37.416 38.487 0.100 0.000 1.077 151 N HN 0.799 nan 8.380 nan 0.000 0.589 152 K N 0.046 120.513 120.400 0.111 0.000 3.045 152 K HA 0.278 4.581 4.320 -0.028 0.000 0.211 152 K C 1.106 177.744 176.600 0.063 0.000 1.141 152 K CA 0.428 56.779 56.287 0.107 0.000 1.036 152 K CB 0.549 33.015 32.500 -0.056 0.000 0.851 152 K HN 0.289 nan 8.250 nan 0.000 0.462 153 S N 0.122 115.823 115.700 0.002 0.000 2.356 153 S HA -0.216 4.237 4.470 -0.028 0.000 0.223 153 S C 2.230 176.780 174.600 -0.084 0.000 1.032 153 S CA 1.131 59.302 58.200 -0.050 0.000 1.005 153 S CB -0.174 62.993 63.200 -0.054 0.000 0.867 153 S HN 0.363 nan 8.310 nan 0.000 0.449 154 A N 0.612 123.228 122.820 -0.340 0.000 1.902 154 A HA -0.002 4.301 4.320 -0.028 0.000 0.217 154 A C 2.084 179.504 177.584 -0.273 0.000 1.181 154 A CA 1.482 53.190 52.037 -0.549 0.000 0.623 154 A CB -1.235 17.447 19.000 -0.529 0.000 0.818 154 A HN 0.640 nan 8.150 nan 0.000 0.443 155 Y N 0.520 120.733 120.300 -0.146 0.000 2.145 155 Y HA -0.189 4.345 4.550 -0.026 0.000 0.286 155 Y C 2.415 178.279 175.900 -0.060 0.000 1.145 155 Y CA 2.098 60.159 58.100 -0.066 0.000 1.148 155 Y CB -0.236 38.235 38.460 0.017 0.000 0.981 155 Y HN 0.076 nan 8.280 nan 0.000 0.507 156 V N 0.272 120.256 119.914 0.117 0.000 2.295 156 V HA -0.329 3.774 4.120 -0.028 0.000 0.246 156 V C 2.640 178.749 176.094 0.026 0.000 1.049 156 V CA 1.757 64.120 62.300 0.104 0.000 1.024 156 V CB -1.594 30.256 31.823 0.044 0.000 0.648 156 V HN 0.561 nan 8.190 nan 0.000 0.447 157 A N 0.125 122.898 122.820 -0.078 0.000 1.883 157 A HA -0.163 4.140 4.320 -0.028 0.000 0.217 157 A C 2.430 179.945 177.584 -0.114 0.000 1.186 157 A CA 2.305 54.284 52.037 -0.097 0.000 0.624 157 A CB -0.854 18.101 19.000 -0.075 0.000 0.822 157 A HN 0.582 nan 8.150 nan 0.000 0.444 158 A N -0.697 121.988 122.820 -0.224 0.000 1.902 158 A HA -0.119 4.184 4.320 -0.028 0.000 0.217 158 A C 2.104 179.579 177.584 -0.181 0.000 1.181 158 A CA 1.763 53.659 52.037 -0.235 0.000 0.623 158 A CB -0.307 18.508 19.000 -0.309 0.000 0.818 158 A HN 0.347 nan 8.150 nan 0.000 0.443 159 K N -0.685 119.592 120.400 -0.205 0.000 2.062 159 K HA -0.101 4.202 4.320 -0.028 0.000 0.205 159 K C 1.824 178.383 176.600 -0.068 0.000 1.051 159 K CA 1.626 57.801 56.287 -0.187 0.000 0.941 159 K CB -0.662 31.686 32.500 -0.252 0.000 0.719 159 K HN 0.673 nan 8.250 nan 0.000 0.440 160 H N -0.037 118.974 119.070 -0.098 0.000 2.352 160 H HA -0.088 4.451 4.556 -0.029 0.000 0.299 160 H C 2.078 177.378 175.328 -0.046 0.000 1.097 160 H CA 1.939 57.955 56.048 -0.054 0.000 1.311 160 H CB -0.527 29.217 29.762 -0.029 0.000 1.377 160 H HN 0.381 nan 8.280 nan 0.000 0.504 161 G N -0.284 108.553 108.800 0.062 0.000 2.442 161 G HA2 -0.225 3.718 3.960 -0.028 0.000 0.219 161 G HA3 -0.225 3.718 3.960 -0.028 0.000 0.219 161 G C 1.850 176.770 174.900 0.032 0.000 1.141 161 G CA 1.145 46.260 45.100 0.025 0.000 0.763 161 G HN 0.312 nan 8.290 nan 0.000 0.554 162 V N 0.481 120.385 119.914 -0.016 0.000 2.343 162 V HA -0.182 3.921 4.120 -0.028 0.000 0.247 162 V C 3.026 179.152 176.094 0.052 0.000 1.051 162 V CA 1.508 63.814 62.300 0.009 0.000 1.036 162 V CB -0.370 31.416 31.823 -0.062 0.000 0.654 162 V HN 0.259 nan 8.190 nan 0.000 0.451 163 V N 0.876 120.782 119.914 -0.013 0.000 2.287 163 V HA -0.216 3.888 4.120 -0.028 0.000 0.248 163 V C 2.650 178.745 176.094 0.001 0.000 1.053 163 V CA 2.325 64.605 62.300 -0.034 0.000 1.027 163 V CB -1.461 30.296 31.823 -0.111 0.000 0.646 163 V HN 0.611 nan 8.190 nan 0.000 0.447 164 G N -1.092 107.723 108.800 0.025 0.000 2.446 164 G HA2 -0.327 3.616 3.960 -0.028 0.000 0.217 164 G HA3 -0.327 3.616 3.960 -0.028 0.000 0.217 164 G C 1.584 176.510 174.900 0.044 0.000 1.168 164 G CA 1.033 46.151 45.100 0.030 0.000 0.771 164 G HN 0.478 nan 8.290 nan 0.000 0.551 165 F N 2.070 121.994 119.950 -0.044 0.000 2.171 165 F HA -0.080 4.430 4.527 -0.029 0.000 0.300 165 F C 2.865 178.647 175.800 -0.031 0.000 1.090 165 F CA 2.005 59.983 58.000 -0.037 0.000 1.293 165 F CB -0.388 38.594 39.000 -0.031 0.000 1.013 165 F HN 0.107 nan 8.300 nan 0.000 0.486 166 T N 0.515 115.109 114.554 0.067 0.000 2.720 166 T HA -0.218 4.116 4.350 -0.028 0.000 0.268 166 T C 1.909 176.540 174.700 -0.115 0.000 1.037 166 T CA 1.850 63.938 62.100 -0.020 0.000 1.144 166 T CB -0.237 68.639 68.868 0.014 0.000 0.864 166 T HN 0.260 nan 8.240 nan 0.000 0.444 167 K N 0.511 120.854 120.400 -0.095 0.000 2.057 167 K HA -0.050 4.253 4.320 -0.028 0.000 0.207 167 K C 2.332 178.843 176.600 -0.148 0.000 1.049 167 K CA 1.031 57.258 56.287 -0.100 0.000 0.931 167 K CB -0.440 32.019 32.500 -0.069 0.000 0.714 167 K HN 0.155 nan 8.250 nan 0.000 0.440 168 V N 1.374 121.162 119.914 -0.209 0.000 2.358 168 V HA -0.237 3.866 4.120 -0.028 0.000 0.246 168 V C 2.132 178.050 176.094 -0.294 0.000 1.047 168 V CA 2.106 64.257 62.300 -0.248 0.000 1.035 168 V CB -0.738 30.903 31.823 -0.304 0.000 0.658 168 V HN 0.400 nan 8.190 nan 0.000 0.452 169 T N 0.698 114.998 114.554 -0.424 0.000 2.699 169 T HA -0.247 4.086 4.350 -0.028 0.000 0.268 169 T C 2.062 176.649 174.700 -0.188 0.000 1.036 169 T CA 1.830 63.733 62.100 -0.328 0.000 1.147 169 T CB -0.481 68.204 68.868 -0.306 0.000 0.862 169 T HN 0.590 nan 8.240 nan 0.000 0.446 170 A N 1.079 123.803 122.820 -0.159 0.000 1.902 170 A HA 0.038 4.341 4.320 -0.028 0.000 0.217 170 A C 2.335 179.857 177.584 -0.103 0.000 1.181 170 A CA 1.176 53.143 52.037 -0.116 0.000 0.623 170 A CB -0.798 18.143 19.000 -0.098 0.000 0.818 170 A HN 0.479 nan 8.150 nan 0.000 0.443 171 L N -0.749 120.410 121.223 -0.106 0.000 2.093 171 L HA -0.168 4.156 4.340 -0.028 0.000 0.208 171 L C 2.507 179.328 176.870 -0.082 0.000 1.085 171 L CA 1.409 56.198 54.840 -0.085 0.000 0.755 171 L CB -0.581 41.429 42.059 -0.082 0.000 0.904 171 L HN 0.464 nan 8.230 nan 0.000 0.435 172 E N -0.438 119.703 120.200 -0.099 0.000 2.204 172 E HA -0.168 4.166 4.350 -0.028 0.000 0.195 172 E C 1.642 178.199 176.600 -0.072 0.000 0.990 172 E CA 1.687 58.037 56.400 -0.084 0.000 0.821 172 E CB 0.008 29.650 29.700 -0.097 0.000 0.750 172 E HN 0.567 nan 8.360 nan 0.000 0.477 173 T N -2.096 112.410 114.554 -0.081 0.000 3.054 173 T HA 0.426 4.759 4.350 -0.028 0.000 0.255 173 T C 0.593 175.251 174.700 -0.070 0.000 1.035 173 T CA -0.138 61.917 62.100 -0.074 0.000 0.941 173 T CB 0.481 69.298 68.868 -0.087 0.000 1.026 173 T HN 0.075 nan 8.240 nan 0.000 0.533 174 A N 0.915 123.696 122.820 -0.065 0.000 2.548 174 A HA 0.523 4.826 4.320 -0.028 0.000 0.247 174 A C 1.743 179.298 177.584 -0.048 0.000 1.067 174 A CA 0.381 52.383 52.037 -0.059 0.000 0.757 174 A CB -1.106 17.863 19.000 -0.053 0.000 0.996 174 A HN 1.460 nan 8.150 nan 0.000 0.504 175 G N 1.571 110.342 108.800 -0.048 0.000 2.199 175 G HA2 -0.285 3.658 3.960 -0.028 0.000 0.254 175 G HA3 -0.285 3.658 3.960 -0.028 0.000 0.254 175 G C 0.639 175.519 174.900 -0.033 0.000 0.982 175 G CA 0.685 45.764 45.100 -0.036 0.000 0.632 175 G HN 0.812 nan 8.290 nan 0.000 0.529 176 Q N -0.187 119.587 119.800 -0.043 0.000 2.365 176 Q HA 0.395 4.718 4.340 -0.028 0.000 0.203 176 Q C 1.890 177.866 176.000 -0.040 0.000 0.929 176 Q CA 0.603 56.384 55.803 -0.036 0.000 0.948 176 Q CB 0.263 28.977 28.738 -0.039 0.000 1.043 176 Q HN 1.517 nan 8.270 nan 0.000 0.505 177 G N 1.213 109.980 108.800 -0.056 0.000 2.157 177 G HA2 -0.258 3.685 3.960 -0.028 0.000 0.248 177 G HA3 -0.258 3.685 3.960 -0.028 0.000 0.248 177 G C 0.026 174.798 174.900 -0.213 0.000 0.979 177 G CA -0.116 44.942 45.100 -0.070 0.000 0.650 177 G HN 0.319 nan 8.290 nan 0.000 0.529 178 I N 1.348 121.801 120.570 -0.195 0.000 2.509 178 I HA 0.621 4.774 4.170 -0.028 0.000 0.293 178 I C 0.469 176.463 176.117 -0.205 0.000 1.020 178 I CA -0.360 60.789 61.300 -0.252 0.000 1.088 178 I CB 2.348 40.248 38.000 -0.166 0.000 1.267 178 I HN 0.251 nan 8.210 nan 0.000 0.430 179 T N 2.247 116.662 114.554 -0.232 0.000 2.924 179 T HA 0.908 5.241 4.350 -0.028 0.000 0.291 179 T C -0.777 173.840 174.700 -0.138 0.000 1.045 179 T CA -0.880 61.120 62.100 -0.166 0.000 1.015 179 T CB 2.165 70.936 68.868 -0.162 0.000 1.103 179 T HN 0.732 nan 8.240 nan 0.000 0.496 180 A N 2.333 125.090 122.820 -0.105 0.000 2.408 180 A HA 0.777 5.080 4.320 -0.028 0.000 0.295 180 A C -0.823 176.723 177.584 -0.063 0.000 1.040 180 A CA -0.878 51.112 52.037 -0.077 0.000 0.707 180 A CB 0.982 19.937 19.000 -0.076 0.000 1.235 180 A HN 0.826 nan 8.150 nan 0.000 0.418 181 N N 0.061 118.734 118.700 -0.046 0.000 2.525 181 N HA 0.729 5.452 4.740 -0.028 0.000 0.270 181 N C -1.048 174.449 175.510 -0.022 0.000 1.321 181 N CA -0.410 52.618 53.050 -0.035 0.000 0.797 181 N CB 2.478 40.944 38.487 -0.035 0.000 1.529 181 N HN 0.852 nan 8.380 nan 0.000 0.491 182 A N 1.269 124.074 122.820 -0.026 0.000 2.311 182 A HA 0.574 4.877 4.320 -0.028 0.000 0.306 182 A C -0.172 177.391 177.584 -0.036 0.000 1.189 182 A CA -0.575 51.444 52.037 -0.031 0.000 0.791 182 A CB 0.106 19.080 19.000 -0.043 0.000 1.172 182 A HN 0.596 nan 8.150 nan 0.000 0.481 183 I N 1.560 122.112 120.570 -0.029 0.000 2.496 183 I HA 0.122 4.275 4.170 -0.028 0.000 0.285 183 I C -0.277 175.802 176.117 -0.063 0.000 1.080 183 I CA 0.004 61.286 61.300 -0.030 0.000 1.404 183 I CB 0.935 38.930 38.000 -0.008 0.000 1.403 183 I HN 0.555 nan 8.210 nan 0.000 0.539 184 C N 8.066 127.312 119.300 -0.090 0.000 2.439 184 C HA 0.359 4.802 4.460 -0.028 0.000 0.298 184 C C -2.195 172.688 174.990 -0.179 0.000 1.094 184 C CA -1.577 57.350 59.018 -0.151 0.000 1.609 184 C CB -0.473 27.153 27.740 -0.189 0.000 1.723 184 C HN 0.471 nan 8.230 nan 0.000 0.423 185 P HA 0.292 nan 4.420 nan 0.000 0.274 185 P C 0.555 177.688 177.300 -0.279 0.000 1.231 185 P CA 0.544 63.568 63.100 -0.127 0.000 0.790 185 P CB 0.770 32.452 31.700 -0.029 0.000 0.951 186 G N 0.546 109.227 108.800 -0.199 0.000 2.546 186 G HA2 0.145 4.088 3.960 -0.028 0.000 0.239 186 G HA3 0.145 4.088 3.960 -0.028 0.000 0.239 186 G C -1.001 173.946 174.900 0.079 0.000 1.476 186 G CA -0.883 44.092 45.100 -0.208 0.000 1.064 186 G HN 0.436 nan 8.290 nan 0.000 0.561 187 W N -0.488 121.056 121.300 0.407 0.000 2.322 187 W HA 0.424 5.064 4.660 -0.034 0.000 0.328 187 W C -0.312 176.469 176.519 0.436 0.000 1.395 187 W CA -0.631 56.969 57.345 0.425 0.000 1.267 187 W CB 0.647 30.386 29.460 0.465 0.000 1.259 187 W HN 0.026 nan 8.180 nan 0.000 0.560 188 V N 4.782 125.045 119.914 0.582 0.000 2.531 188 V HA 0.285 4.388 4.120 -0.028 0.000 0.301 188 V C 0.307 176.463 176.094 0.103 0.000 1.034 188 V CA -1.389 61.104 62.300 0.321 0.000 0.865 188 V CB 1.685 33.624 31.823 0.193 0.000 0.995 188 V HN 0.486 nan 8.190 nan 0.000 0.424 189 R N 3.041 123.396 120.500 -0.242 0.000 4.164 189 R HA 0.186 4.509 4.340 -0.028 0.000 0.195 189 R C 0.592 176.763 176.300 -0.215 0.000 1.712 189 R CA -0.009 55.789 56.100 -0.503 0.000 1.457 189 R CB -0.261 29.409 30.300 -1.051 0.000 1.387 189 R HN 0.964 nan 8.270 nan 0.000 0.785 190 T N -2.075 112.434 114.554 -0.075 0.000 2.849 190 T HA 0.322 4.655 4.350 -0.028 0.000 0.276 190 T C -1.719 172.962 174.700 -0.031 0.000 0.971 190 T CA -1.813 60.268 62.100 -0.031 0.000 0.949 190 T CB 1.373 70.256 68.868 0.024 0.000 1.093 190 T HN 0.002 nan 8.240 nan 0.000 0.545 191 P HA -0.027 nan 4.420 nan 0.000 0.218 191 P C 1.770 179.080 177.300 0.016 0.000 1.148 191 P CA 0.527 63.625 63.100 -0.004 0.000 0.822 191 P CB -0.106 31.600 31.700 0.011 0.000 0.784 192 L N -1.020 120.229 121.223 0.044 0.000 2.079 192 L HA -0.166 4.157 4.340 -0.028 0.000 0.210 192 L C 1.887 178.797 176.870 0.067 0.000 1.081 192 L CA 1.669 56.550 54.840 0.069 0.000 0.752 192 L CB -0.367 41.755 42.059 0.104 0.000 0.896 192 L HN -0.141 nan 8.230 nan 0.000 0.433 193 V N -0.979 118.969 119.914 0.058 0.000 2.685 193 V HA -0.117 3.986 4.120 -0.028 0.000 0.244 193 V C 2.320 178.371 176.094 -0.072 0.000 1.054 193 V CA 1.222 63.534 62.300 0.020 0.000 1.076 193 V CB 0.088 31.951 31.823 0.066 0.000 0.725 193 V HN 0.381 nan 8.190 nan 0.000 0.467 194 E N 1.079 121.237 120.200 -0.070 0.000 2.130 194 E HA -0.272 4.061 4.350 -0.028 0.000 0.196 194 E C 2.180 178.745 176.600 -0.057 0.000 0.998 194 E CA 1.669 58.021 56.400 -0.080 0.000 0.806 194 E CB -0.285 29.373 29.700 -0.071 0.000 0.738 194 E HN 0.516 nan 8.360 nan 0.000 0.459 195 K N -0.126 120.254 120.400 -0.033 0.000 2.103 195 K HA -0.241 4.062 4.320 -0.028 0.000 0.207 195 K C 2.073 178.652 176.600 -0.036 0.000 1.048 195 K CA 1.809 58.082 56.287 -0.023 0.000 0.930 195 K CB -0.030 32.468 32.500 -0.002 0.000 0.716 195 K HN 0.238 nan 8.250 nan 0.000 0.444 196 Q N 0.080 119.851 119.800 -0.048 0.000 2.137 196 Q HA -0.045 4.278 4.340 -0.028 0.000 0.198 196 Q C 2.189 178.132 176.000 -0.094 0.000 0.960 196 Q CA 1.079 56.844 55.803 -0.063 0.000 0.847 196 Q CB 0.016 28.717 28.738 -0.062 0.000 0.915 196 Q HN 0.355 nan 8.270 nan 0.000 0.448 197 I N 0.566 121.064 120.570 -0.119 0.000 2.127 197 I HA -0.303 3.850 4.170 -0.028 0.000 0.241 197 I C 2.278 178.354 176.117 -0.068 0.000 1.075 197 I CA 1.063 62.298 61.300 -0.109 0.000 1.334 197 I CB -0.315 37.624 38.000 -0.103 0.000 1.040 197 I HN 0.100 nan 8.210 nan 0.000 0.405 198 S N 0.794 116.461 115.700 -0.055 0.000 2.365 198 S HA -0.250 4.203 4.470 -0.028 0.000 0.225 198 S C 2.254 176.834 174.600 -0.034 0.000 1.039 198 S CA 1.534 59.711 58.200 -0.039 0.000 1.033 198 S CB -0.504 62.677 63.200 -0.032 0.000 0.887 198 S HN 0.570 nan 8.310 nan 0.000 0.447 199 A N 0.967 123.765 122.820 -0.036 0.000 1.940 199 A HA -0.089 4.214 4.320 -0.028 0.000 0.219 199 A C 2.128 179.694 177.584 -0.029 0.000 1.176 199 A CA 1.503 53.522 52.037 -0.030 0.000 0.631 199 A CB -0.627 18.354 19.000 -0.032 0.000 0.814 199 A HN 0.421 nan 8.150 nan 0.000 0.446 200 L N -0.619 120.582 121.223 -0.037 0.000 2.109 200 L HA 0.082 4.405 4.340 -0.028 0.000 0.207 200 L C 2.680 179.532 176.870 -0.030 0.000 1.086 200 L CA 1.888 56.707 54.840 -0.035 0.000 0.760 200 L CB -0.741 41.289 42.059 -0.049 0.000 0.910 200 L HN 0.327 nan 8.230 nan 0.000 0.437 201 A N -0.928 121.872 122.820 -0.032 0.000 1.908 201 A HA -0.262 4.041 4.320 -0.028 0.000 0.218 201 A C 2.344 179.916 177.584 -0.020 0.000 1.181 201 A CA 1.955 53.976 52.037 -0.026 0.000 0.627 201 A CB -0.645 18.339 19.000 -0.026 0.000 0.818 201 A HN 0.587 nan 8.150 nan 0.000 0.445 202 E N -0.442 119.747 120.200 -0.019 0.000 2.072 202 E HA -0.177 4.157 4.350 -0.028 0.000 0.190 202 E C 2.133 178.725 176.600 -0.013 0.000 0.982 202 E CA 1.111 57.502 56.400 -0.015 0.000 0.803 202 E CB -0.129 29.563 29.700 -0.014 0.000 0.755 202 E HN 0.582 nan 8.360 nan 0.000 0.453 203 K N 0.413 120.804 120.400 -0.014 0.000 2.009 203 K HA -0.156 4.147 4.320 -0.028 0.000 0.210 203 K C 1.452 178.046 176.600 -0.010 0.000 1.049 203 K CA 1.594 57.874 56.287 -0.011 0.000 0.929 203 K CB -0.025 32.469 32.500 -0.011 0.000 0.714 203 K HN 0.052 nan 8.250 nan 0.000 0.440 204 N N -0.224 118.468 118.700 -0.012 0.000 2.461 204 N HA 0.029 4.752 4.740 -0.028 0.000 0.188 204 N C 0.358 175.862 175.510 -0.011 0.000 1.134 204 N CA 0.937 53.980 53.050 -0.012 0.000 0.878 204 N CB 0.469 38.948 38.487 -0.014 0.000 0.972 204 N HN 0.445 nan 8.380 nan 0.000 0.456 205 G N 0.616 109.409 108.800 -0.011 0.000 2.356 205 G HA2 -0.243 3.700 3.960 -0.028 0.000 0.296 205 G HA3 -0.243 3.700 3.960 -0.028 0.000 0.296 205 G C 0.198 175.091 174.900 -0.010 0.000 1.022 205 G CA 0.932 46.026 45.100 -0.010 0.000 0.961 205 G HN 0.336 nan 8.290 nan 0.000 0.510 206 V N -3.308 116.599 119.914 -0.013 0.000 3.204 206 V HA 0.869 4.972 4.120 -0.028 0.000 0.316 206 V C 0.704 176.790 176.094 -0.013 0.000 1.160 206 V CA -0.775 61.517 62.300 -0.013 0.000 1.044 206 V CB 1.777 33.591 31.823 -0.014 0.000 1.136 206 V HN 0.433 nan 8.190 nan 0.000 0.455 207 D N -0.017 120.376 120.400 -0.012 0.000 2.384 207 D HA 0.037 4.660 4.640 -0.028 0.000 0.244 207 D C 0.702 176.994 176.300 -0.015 0.000 1.251 207 D CA -0.156 53.837 54.000 -0.012 0.000 0.961 207 D CB 1.568 42.363 40.800 -0.009 0.000 1.116 207 D HN 0.624 nan 8.370 nan 0.000 0.484 208 Q N -0.400 119.391 119.800 -0.015 0.000 2.084 208 Q HA -0.183 4.140 4.340 -0.028 0.000 0.202 208 Q C 1.677 177.670 176.000 -0.012 0.000 0.978 208 Q CA 1.663 57.455 55.803 -0.018 0.000 0.844 208 Q CB 0.013 28.739 28.738 -0.020 0.000 0.898 208 Q HN 0.439 nan 8.270 nan 0.000 0.426 209 E N -0.881 119.317 120.200 -0.003 0.000 2.208 209 E HA -0.067 4.266 4.350 -0.028 0.000 0.193 209 E C 1.928 178.530 176.600 0.003 0.000 0.988 209 E CA 1.264 57.669 56.400 0.009 0.000 0.828 209 E CB -0.273 29.434 29.700 0.013 0.000 0.763 209 E HN 0.371 nan 8.360 nan 0.000 0.478 210 T N 1.206 115.755 114.554 -0.008 0.000 2.737 210 T HA -0.063 4.270 4.350 -0.028 0.000 0.265 210 T C 1.965 176.651 174.700 -0.025 0.000 1.038 210 T CA 1.437 63.528 62.100 -0.015 0.000 1.144 210 T CB -0.180 68.679 68.868 -0.015 0.000 0.866 210 T HN 0.270 nan 8.240 nan 0.000 0.434 211 A N 1.501 124.305 122.820 -0.027 0.000 1.933 211 A HA 0.121 4.424 4.320 -0.028 0.000 0.218 211 A C 2.618 180.169 177.584 -0.054 0.000 1.175 211 A CA 1.882 53.894 52.037 -0.042 0.000 0.628 211 A CB -1.096 17.879 19.000 -0.042 0.000 0.814 211 A HN 0.503 nan 8.150 nan 0.000 0.444 212 A N -0.108 122.697 122.820 -0.024 0.000 1.858 212 A HA -0.186 4.117 4.320 -0.028 0.000 0.216 212 A C 2.244 179.811 177.584 -0.028 0.000 1.190 212 A CA 1.591 53.640 52.037 0.020 0.000 0.617 212 A CB -0.525 18.537 19.000 0.103 0.000 0.827 212 A HN 0.538 nan 8.150 nan 0.000 0.443 213 R N -0.764 119.717 120.500 -0.031 0.000 2.127 213 R HA -0.151 4.172 4.340 -0.028 0.000 0.238 213 R C 2.270 178.516 176.300 -0.090 0.000 1.134 213 R CA 1.493 57.552 56.100 -0.069 0.000 0.975 213 R CB -0.235 30.040 30.300 -0.041 0.000 0.865 213 R HN 0.803 nan 8.270 nan 0.000 0.447 214 E N 0.852 121.006 120.200 -0.076 0.000 2.112 214 E HA -0.149 4.184 4.350 -0.028 0.000 0.190 214 E C 2.011 178.557 176.600 -0.090 0.000 0.979 214 E CA 0.430 56.788 56.400 -0.071 0.000 0.814 214 E CB 0.071 29.740 29.700 -0.052 0.000 0.762 214 E HN 0.195 nan 8.360 nan 0.000 0.460 215 L N 0.822 121.960 121.223 -0.143 0.000 2.046 215 L HA -0.171 4.152 4.340 -0.028 0.000 0.208 215 L C 2.263 179.010 176.870 -0.205 0.000 1.077 215 L CA 1.233 55.934 54.840 -0.231 0.000 0.747 215 L CB -0.174 41.624 42.059 -0.436 0.000 0.896 215 L HN 0.211 nan 8.230 nan 0.000 0.432 216 L N -1.177 119.892 121.223 -0.257 0.000 1.994 216 L HA -0.222 4.101 4.340 -0.028 0.000 0.208 216 L C 2.798 179.620 176.870 -0.080 0.000 1.071 216 L CA 1.688 56.421 54.840 -0.178 0.000 0.745 216 L CB -0.675 41.163 42.059 -0.367 0.000 0.892 216 L HN 0.411 nan 8.230 nan 0.000 0.431 217 S N -0.463 115.178 115.700 -0.099 0.000 2.383 217 S HA -0.279 4.174 4.470 -0.028 0.000 0.229 217 S C 1.915 176.465 174.600 -0.084 0.000 1.030 217 S CA 1.792 59.943 58.200 -0.082 0.000 1.002 217 S CB -0.228 62.931 63.200 -0.068 0.000 0.829 217 S HN 0.459 nan 8.310 nan 0.000 0.467 218 E N -0.304 119.853 120.200 -0.071 0.000 2.118 218 E HA -0.166 4.167 4.350 -0.028 0.000 0.195 218 E C 1.462 177.942 176.600 -0.200 0.000 0.992 218 E CA 1.086 57.434 56.400 -0.086 0.000 0.804 218 E CB 0.073 29.754 29.700 -0.032 0.000 0.741 218 E HN 0.332 nan 8.360 nan 0.000 0.458 219 K N -0.568 119.658 120.400 -0.291 0.000 2.436 219 K HA 0.116 4.419 4.320 -0.028 0.000 0.198 219 K C 0.218 176.419 176.600 -0.664 0.000 1.174 219 K CA 0.129 55.930 56.287 -0.810 0.000 0.951 219 K CB 0.930 32.458 32.500 -1.620 0.000 1.040 219 K HN 0.028 nan 8.250 nan 0.000 0.536 220 Q N 1.187 120.829 119.800 -0.263 0.000 2.558 220 Q HA 0.220 4.543 4.340 -0.028 0.000 0.252 220 Q C -2.309 173.660 176.000 -0.051 0.000 1.015 220 Q CA -1.861 53.896 55.803 -0.077 0.000 0.720 220 Q CB 1.758 30.537 28.738 0.068 0.000 1.215 220 Q HN -0.189 nan 8.270 nan 0.000 0.500 221 P HA -0.268 nan 4.420 nan 0.000 0.217 221 P C 1.045 178.331 177.300 -0.024 0.000 1.151 221 P CA 1.865 64.946 63.100 -0.031 0.000 0.849 221 P CB 0.232 31.924 31.700 -0.013 0.000 0.787 222 S N -0.777 114.918 115.700 -0.010 0.000 2.474 222 S HA -0.109 4.344 4.470 -0.028 0.000 0.235 222 S C 1.233 175.815 174.600 -0.030 0.000 0.997 222 S CA 0.681 58.876 58.200 -0.009 0.000 0.949 222 S CB -1.338 61.867 63.200 0.009 0.000 0.766 222 S HN 0.129 nan 8.310 nan 0.000 0.517 223 L N -0.464 120.725 121.223 -0.057 0.000 4.001 223 L HA -0.232 4.091 4.340 -0.028 0.000 0.413 223 L C -0.517 176.280 176.870 -0.121 0.000 1.185 223 L CA 0.586 55.367 54.840 -0.099 0.000 0.963 223 L CB -2.383 39.633 42.059 -0.071 0.000 1.976 223 L HN 0.567 nan 8.230 nan 0.000 0.939 224 Q N -0.781 118.958 119.800 -0.101 0.000 2.356 224 Q HA 0.601 4.924 4.340 -0.028 0.000 0.270 224 Q C -0.520 175.449 176.000 -0.053 0.000 1.058 224 Q CA -0.797 54.972 55.803 -0.057 0.000 0.802 224 Q CB 1.877 30.629 28.738 0.023 0.000 1.303 224 Q HN 0.035 nan 8.270 nan 0.000 0.444 225 F N 0.720 120.732 119.950 0.104 0.000 2.506 225 F HA 0.093 4.612 4.527 -0.013 0.000 0.351 225 F C 0.574 176.444 175.800 0.117 0.000 1.136 225 F CA -0.387 57.696 58.000 0.139 0.000 1.298 225 F CB 0.560 39.627 39.000 0.111 0.000 1.145 225 F HN 0.214 nan 8.300 nan 0.000 0.593 226 V N 1.611 121.734 119.914 0.348 0.000 2.881 226 V HA 0.247 4.350 4.120 -0.028 0.000 0.303 226 V C 0.308 176.523 176.094 0.201 0.000 1.070 226 V CA -0.484 61.946 62.300 0.217 0.000 1.074 226 V CB 1.448 33.379 31.823 0.179 0.000 1.012 226 V HN 0.881 nan 8.190 nan 0.000 0.482 227 T N 1.463 116.096 114.554 0.131 0.000 2.918 227 T HA 0.437 4.771 4.350 -0.028 0.000 0.286 227 T C -2.072 172.672 174.700 0.072 0.000 1.026 227 T CA -2.125 60.033 62.100 0.096 0.000 1.031 227 T CB 1.969 70.884 68.868 0.077 0.000 1.046 227 T HN 0.375 nan 8.240 nan 0.000 0.479 228 P HA -0.091 nan 4.420 nan 0.000 0.216 228 P C 1.372 178.697 177.300 0.040 0.000 1.150 228 P CA 0.956 64.082 63.100 0.045 0.000 0.837 228 P CB 0.174 31.894 31.700 0.034 0.000 0.786 229 E N -0.238 119.986 120.200 0.040 0.000 2.077 229 E HA -0.257 4.076 4.350 -0.028 0.000 0.193 229 E C 2.023 178.645 176.600 0.038 0.000 0.989 229 E CA 1.248 57.670 56.400 0.036 0.000 0.800 229 E CB -0.257 29.465 29.700 0.036 0.000 0.746 229 E HN 0.261 nan 8.360 nan 0.000 0.452 230 Q N 0.039 119.865 119.800 0.043 0.000 2.084 230 Q HA -0.137 4.186 4.340 -0.028 0.000 0.202 230 Q C 2.401 178.426 176.000 0.041 0.000 0.978 230 Q CA 1.436 57.263 55.803 0.041 0.000 0.844 230 Q CB -0.050 28.716 28.738 0.047 0.000 0.898 230 Q HN 0.356 nan 8.270 nan 0.000 0.426 231 L N -0.320 120.930 121.223 0.044 0.000 2.093 231 L HA -0.106 4.217 4.340 -0.028 0.000 0.208 231 L C 2.382 179.276 176.870 0.040 0.000 1.085 231 L CA 1.003 55.868 54.840 0.041 0.000 0.755 231 L CB -0.811 41.272 42.059 0.040 0.000 0.904 231 L HN 0.347 nan 8.230 nan 0.000 0.435 232 G N 0.010 108.831 108.800 0.035 0.000 2.440 232 G HA2 -0.217 3.726 3.960 -0.028 0.000 0.218 232 G HA3 -0.217 3.726 3.960 -0.028 0.000 0.218 232 G C 1.601 176.525 174.900 0.040 0.000 1.154 232 G CA 0.783 45.901 45.100 0.030 0.000 0.767 232 G HN 0.483 nan 8.290 nan 0.000 0.552 233 G N -0.046 108.781 108.800 0.045 0.000 2.422 233 G HA2 -0.102 3.841 3.960 -0.028 0.000 0.218 233 G HA3 -0.102 3.841 3.960 -0.028 0.000 0.218 233 G C 1.824 176.782 174.900 0.097 0.000 1.140 233 G CA 1.682 46.818 45.100 0.059 0.000 0.775 233 G HN 0.391 nan 8.290 nan 0.000 0.545 234 T N 1.577 116.183 114.554 0.086 0.000 2.777 234 T HA 0.050 4.383 4.350 -0.028 0.000 0.266 234 T C 2.835 177.622 174.700 0.146 0.000 1.040 234 T CA 1.380 63.556 62.100 0.126 0.000 1.141 234 T CB -0.320 68.595 68.868 0.078 0.000 0.868 234 T HN 0.357 nan 8.240 nan 0.000 0.444 235 A N 1.023 123.893 122.820 0.085 0.000 1.902 235 A HA -0.053 4.250 4.320 -0.028 0.000 0.217 235 A C 2.580 180.197 177.584 0.055 0.000 1.181 235 A CA 1.327 53.398 52.037 0.056 0.000 0.623 235 A CB -1.057 17.963 19.000 0.033 0.000 0.818 235 A HN 0.346 nan 8.150 nan 0.000 0.443 236 V N -1.090 118.867 119.914 0.072 0.000 2.343 236 V HA -0.248 3.855 4.120 -0.028 0.000 0.247 236 V C 2.283 178.432 176.094 0.092 0.000 1.051 236 V CA 2.187 64.527 62.300 0.067 0.000 1.036 236 V CB -0.933 30.929 31.823 0.065 0.000 0.654 236 V HN 0.659 nan 8.190 nan 0.000 0.451 237 F N 0.465 120.421 119.950 0.010 0.000 2.102 237 F HA -0.164 4.346 4.527 -0.027 0.000 0.298 237 F C 2.040 177.848 175.800 0.014 0.000 1.105 237 F CA 1.644 59.651 58.000 0.012 0.000 1.239 237 F CB -0.380 38.623 39.000 0.006 0.000 0.991 237 F HN 0.028 nan 8.300 nan 0.000 0.474 238 L N 0.023 121.125 121.223 -0.202 0.000 2.131 238 L HA -0.177 4.146 4.340 -0.028 0.000 0.210 238 L C 2.608 179.345 176.870 -0.222 0.000 1.092 238 L CA 1.072 55.746 54.840 -0.277 0.000 0.759 238 L CB -1.079 40.934 42.059 -0.078 0.000 0.903 238 L HN 0.285 nan 8.230 nan 0.000 0.435 239 A N -0.511 122.242 122.820 -0.112 0.000 2.167 239 A HA -0.017 4.286 4.320 -0.028 0.000 0.214 239 A C 1.445 179.030 177.584 0.002 0.000 1.151 239 A CA 0.729 52.753 52.037 -0.022 0.000 0.735 239 A CB -0.356 18.666 19.000 0.035 0.000 0.802 239 A HN 0.467 nan 8.150 nan 0.000 0.467 240 S N -0.743 114.889 115.700 -0.113 0.000 2.669 240 S HA 0.271 4.725 4.470 -0.028 0.000 0.270 240 S C 0.255 174.812 174.600 -0.073 0.000 1.225 240 S CA -0.155 58.003 58.200 -0.071 0.000 0.991 240 S CB 0.781 63.935 63.200 -0.077 0.000 0.987 240 S HN 0.223 nan 8.310 nan 0.000 0.552 241 D N 0.975 121.367 120.400 -0.014 0.000 2.224 241 D HA 0.057 4.680 4.640 -0.028 0.000 0.205 241 D C 2.082 178.363 176.300 -0.033 0.000 0.965 241 D CA 1.397 55.400 54.000 0.005 0.000 0.852 241 D CB -0.764 40.051 40.800 0.026 0.000 0.947 241 D HN 0.700 nan 8.370 nan 0.000 0.494 242 A N 0.735 123.528 122.820 -0.045 0.000 2.076 242 A HA -0.001 4.302 4.320 -0.028 0.000 0.220 242 A C 1.992 179.512 177.584 -0.108 0.000 1.160 242 A CA 1.617 53.646 52.037 -0.013 0.000 0.653 242 A CB -0.249 18.831 19.000 0.133 0.000 0.801 242 A HN 0.200 nan 8.150 nan 0.000 0.455 243 A N -1.020 121.623 122.820 -0.295 0.000 2.507 243 A HA 0.622 4.925 4.320 -0.028 0.000 0.270 243 A C 1.784 179.257 177.584 -0.186 0.000 1.318 243 A CA 0.806 52.632 52.037 -0.352 0.000 0.924 243 A CB -0.589 18.001 19.000 -0.685 0.000 1.061 243 A HN 0.783 nan 8.150 nan 0.000 0.516 244 A N -0.674 122.080 122.820 -0.111 0.000 2.019 244 A HA -0.096 4.207 4.320 -0.028 0.000 0.219 244 A C 1.724 179.265 177.584 -0.073 0.000 1.164 244 A CA 1.192 53.183 52.037 -0.077 0.000 0.644 244 A CB -0.088 18.894 19.000 -0.030 0.000 0.805 244 A HN 0.396 nan 8.150 nan 0.000 0.449 245 Q N -0.677 119.089 119.800 -0.056 0.000 2.188 245 Q HA 0.344 4.667 4.340 -0.028 0.000 0.212 245 Q C -0.489 175.487 176.000 -0.041 0.000 0.846 245 Q CA 0.088 55.866 55.803 -0.043 0.000 0.989 245 Q CB 0.326 29.050 28.738 -0.022 0.000 1.114 245 Q HN 0.664 nan 8.270 nan 0.000 0.488 246 I N 1.105 121.640 120.570 -0.058 0.000 2.291 246 I HA 0.202 4.355 4.170 -0.028 0.000 0.292 246 I C 0.088 176.166 176.117 -0.066 0.000 1.064 246 I CA 0.060 61.333 61.300 -0.046 0.000 1.269 246 I CB 1.035 39.010 38.000 -0.040 0.000 1.418 246 I HN -0.217 nan 8.210 nan 0.000 0.485 247 T N 3.619 118.140 114.554 -0.055 0.000 2.923 247 T HA 0.533 4.866 4.350 -0.028 0.000 0.311 247 T C 0.351 175.017 174.700 -0.056 0.000 1.183 247 T CA 0.238 62.299 62.100 -0.066 0.000 1.020 247 T CB 1.501 70.322 68.868 -0.079 0.000 1.165 247 T HN 0.892 nan 8.240 nan 0.000 0.482 248 G N 2.179 110.942 108.800 -0.062 0.000 2.176 248 G HA2 -0.168 3.775 3.960 -0.028 0.000 0.252 248 G HA3 -0.168 3.775 3.960 -0.028 0.000 0.252 248 G C 0.199 175.070 174.900 -0.048 0.000 1.024 248 G CA 0.753 45.817 45.100 -0.061 0.000 0.755 248 G HN 0.999 nan 8.290 nan 0.000 0.507 249 T N -0.729 113.800 114.554 -0.041 0.000 2.888 249 T HA 0.792 5.125 4.350 -0.028 0.000 0.288 249 T C 0.424 175.104 174.700 -0.034 0.000 1.063 249 T CA 0.628 62.708 62.100 -0.034 0.000 1.010 249 T CB 1.512 70.367 68.868 -0.021 0.000 1.214 249 T HN 0.921 nan 8.240 nan 0.000 0.533 250 T N -0.142 114.390 114.554 -0.038 0.000 2.895 250 T HA 0.714 5.048 4.350 -0.028 0.000 0.283 250 T C -0.754 173.928 174.700 -0.029 0.000 1.014 250 T CA -0.672 61.400 62.100 -0.046 0.000 1.037 250 T CB 1.264 70.087 68.868 -0.074 0.000 1.006 250 T HN 0.330 nan 8.240 nan 0.000 0.468 251 V N 2.724 122.622 119.914 -0.026 0.000 2.326 251 V HA 0.388 4.491 4.120 -0.028 0.000 0.281 251 V C 0.129 176.201 176.094 -0.036 0.000 1.015 251 V CA -0.765 61.530 62.300 -0.009 0.000 0.823 251 V CB 1.259 33.102 31.823 0.032 0.000 1.009 251 V HN 1.078 nan 8.190 nan 0.000 0.436 252 S N 3.875 119.546 115.700 -0.049 0.000 2.489 252 S HA 0.466 4.919 4.470 -0.028 0.000 0.277 252 S C 0.016 174.586 174.600 -0.049 0.000 1.230 252 S CA -0.366 57.789 58.200 -0.076 0.000 1.053 252 S CB 1.256 64.404 63.200 -0.085 0.000 0.955 252 S HN 0.488 nan 8.310 nan 0.000 0.488 253 V N 4.470 124.352 119.914 -0.053 0.000 2.266 253 V HA 0.318 4.421 4.120 -0.028 0.000 0.266 253 V C -0.236 175.851 176.094 -0.010 0.000 1.036 253 V CA -0.573 61.717 62.300 -0.017 0.000 0.828 253 V CB 0.647 32.470 31.823 -0.000 0.000 1.081 253 V HN 0.981 nan 8.190 nan 0.000 0.449 254 D N 1.563 121.968 120.400 0.009 0.000 2.567 254 D HA 0.165 4.788 4.640 -0.028 0.000 0.268 254 D C 1.255 177.631 176.300 0.127 0.000 1.448 254 D CA 0.401 54.428 54.000 0.046 0.000 0.811 254 D CB 0.350 41.114 40.800 -0.060 0.000 1.192 254 D HN 0.650 nan 8.370 nan 0.000 0.488 255 G N 0.289 109.140 108.800 0.084 0.000 2.168 255 G HA2 -0.019 3.924 3.960 -0.028 0.000 0.257 255 G HA3 -0.019 3.924 3.960 -0.028 0.000 0.257 255 G C 1.238 176.181 174.900 0.072 0.000 0.997 255 G CA 0.794 45.939 45.100 0.075 0.000 0.708 255 G HN 1.511 nan 8.290 nan 0.000 0.520 256 G N -2.165 106.685 108.800 0.083 0.000 2.159 256 G HA2 -0.275 3.668 3.960 -0.028 0.000 0.227 256 G HA3 -0.275 3.668 3.960 -0.028 0.000 0.227 256 G C 1.200 176.178 174.900 0.129 0.000 0.986 256 G CA 0.920 46.065 45.100 0.075 0.000 0.651 256 G HN 1.231 nan 8.290 nan 0.000 0.523 257 W N 2.300 123.558 121.300 -0.071 0.000 2.302 257 W HA -0.220 4.436 4.660 -0.007 0.000 0.320 257 W C 2.240 178.711 176.519 -0.080 0.000 1.241 257 W CA 3.485 60.772 57.345 -0.096 0.000 1.264 257 W CB -1.082 28.275 29.460 -0.172 0.000 1.154 257 W HN 0.640 nan 8.180 nan 0.000 0.483 258 T N -1.618 113.105 114.554 0.282 0.000 3.100 258 T HA 0.296 4.629 4.350 -0.028 0.000 0.253 258 T C 1.875 176.632 174.700 0.095 0.000 1.118 258 T CA 0.835 63.030 62.100 0.158 0.000 1.058 258 T CB -0.408 68.464 68.868 0.006 0.000 0.953 258 T HN 0.094 nan 8.240 nan 0.000 0.515 259 A N 2.212 125.081 122.820 0.081 0.000 2.066 259 A HA 0.159 4.462 4.320 -0.028 0.000 0.218 259 A C 1.549 179.158 177.584 0.042 0.000 1.157 259 A CA 0.271 52.336 52.037 0.046 0.000 0.670 259 A CB -0.357 18.664 19.000 0.035 0.000 0.804 259 A HN 0.786 nan 8.150 nan 0.000 0.453 260 R N 0.000 120.531 120.500 0.051 0.000 2.786 260 R HA 0.000 4.323 4.340 -0.028 0.000 0.208 260 R CA 0.000 56.120 56.100 0.034 0.000 0.921 260 R CB 0.000 30.308 30.300 0.013 0.000 0.687 260 R HN 0.000 nan 8.270 nan 0.000 0.535