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 2auw_1_B DATA FIRST_RESID 2 DATA SEQUENCE NEYFFPKLTA VEALAPYRLR TTWSTGEVLE VDVGDILRKI PDLAPILDPE DATA SEQUENCE AFARVHIAEW EGSVEWFDTE FGRDNVYAWA KEQAGEVSHE XFGDWXHRNN DATA SEQUENCE LSLTTAAEAL GISRRXVSYY RTAHKIIPRT IWLACLGWEA TRPETKTLPR DATA SEQUENCE TLPA 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.579 175.510 0.114 0.000 1.280 2 N CA 0.000 53.102 53.050 0.087 0.000 0.885 2 N CB 0.000 38.532 38.487 0.074 0.000 1.341 3 E N 0.512 120.784 120.200 0.121 0.000 2.248 3 E HA 0.455 4.804 4.350 -0.001 0.000 0.272 3 E C -1.187 175.551 176.600 0.229 0.000 1.008 3 E CA -0.352 56.140 56.400 0.153 0.000 0.856 3 E CB 1.942 31.710 29.700 0.114 0.000 1.120 3 E HN 0.536 nan 8.360 nan 0.000 0.397 4 Y N 1.616 121.967 120.300 0.084 0.000 2.401 4 Y HA 0.465 5.015 4.550 -0.001 0.000 0.330 4 Y C -2.319 173.642 175.900 0.101 0.000 1.071 4 Y CA -1.849 56.289 58.100 0.063 0.000 1.049 4 Y CB 1.542 40.020 38.460 0.030 0.000 1.239 4 Y HN 0.564 nan 8.280 nan 0.000 0.437 5 F N 8.513 128.098 119.950 -0.608 0.000 2.403 5 F HA 0.313 4.839 4.527 -0.001 0.000 0.355 5 F C -0.102 175.108 175.800 -0.983 0.000 1.119 5 F CA -1.179 56.417 58.000 -0.674 0.000 1.007 5 F CB 0.793 39.527 39.000 -0.443 0.000 1.194 5 F HN 0.575 nan 8.300 nan 0.000 0.443 6 F N 6.881 125.899 119.950 -1.554 0.000 2.084 6 F HA 0.265 4.792 4.527 -0.001 0.000 0.296 6 F C -1.540 173.606 175.800 -1.090 0.000 1.111 6 F CA 0.403 57.609 58.000 -1.322 0.000 1.224 6 F CB -1.256 37.100 39.000 -1.075 0.000 0.991 6 F HN 0.269 nan 8.300 nan 0.000 0.471 7 P HA 0.060 nan 4.420 nan 0.000 0.268 7 P C -1.338 175.633 177.300 -0.547 0.000 1.205 7 P CA 0.395 62.855 63.100 -1.068 0.000 0.771 7 P CB 0.540 31.515 31.700 -1.208 0.000 0.858 8 K N 1.896 122.135 120.400 -0.268 0.000 2.182 8 K HA 0.419 4.738 4.320 -0.001 0.000 0.262 8 K C -0.583 176.037 176.600 0.033 0.000 0.957 8 K CA -1.011 55.215 56.287 -0.100 0.000 0.842 8 K CB 1.065 33.446 32.500 -0.198 0.000 1.099 8 K HN 0.276 nan 8.250 nan 0.000 0.438 9 L N 3.498 124.659 121.223 -0.103 0.000 2.385 9 L HA 0.108 4.448 4.340 -0.001 0.000 0.281 9 L C 0.807 177.444 176.870 -0.388 0.000 1.106 9 L CA 0.794 55.298 54.840 -0.559 0.000 0.856 9 L CB 0.478 42.164 42.059 -0.623 0.000 1.186 9 L HN 0.871 nan 8.230 nan 0.000 0.453 10 T N 1.388 115.704 114.554 -0.397 0.000 3.001 10 T HA 0.686 5.035 4.350 -0.001 0.000 0.251 10 T C 0.401 174.956 174.700 -0.241 0.000 1.040 10 T CA 0.265 62.216 62.100 -0.249 0.000 0.985 10 T CB 0.196 68.966 68.868 -0.162 0.000 1.011 10 T HN 0.777 nan 8.240 nan 0.000 0.509 11 A N 0.246 122.873 122.820 -0.322 0.000 2.577 11 A HA 0.705 5.025 4.320 -0.001 0.000 0.297 11 A C -1.651 175.751 177.584 -0.303 0.000 1.060 11 A CA -0.670 51.216 52.037 -0.251 0.000 0.697 11 A CB 1.774 20.671 19.000 -0.172 0.000 1.281 11 A HN 0.591 nan 8.150 nan 0.000 0.402 12 V N 1.548 121.312 119.914 -0.250 0.000 2.709 12 V HA 0.798 4.918 4.120 -0.001 0.000 0.308 12 V C -1.168 174.816 176.094 -0.184 0.000 1.062 12 V CA -0.305 61.853 62.300 -0.237 0.000 0.901 12 V CB 1.867 33.511 31.823 -0.298 0.000 1.003 12 V HN 0.986 nan 8.190 nan 0.000 0.425 13 E N 4.811 124.932 120.200 -0.132 0.000 2.292 13 E HA 0.718 5.068 4.350 -0.001 0.000 0.272 13 E C -0.743 175.814 176.600 -0.071 0.000 0.881 13 E CA -0.821 55.518 56.400 -0.101 0.000 0.754 13 E CB 2.201 31.868 29.700 -0.055 0.000 1.201 13 E HN 0.926 nan 8.360 nan 0.000 0.425 14 A N 4.043 126.801 122.820 -0.104 0.000 2.404 14 A HA 0.368 4.688 4.320 -0.001 0.000 0.273 14 A C -0.029 177.624 177.584 0.115 0.000 1.144 14 A CA -0.223 51.780 52.037 -0.057 0.000 0.806 14 A CB -0.026 18.842 19.000 -0.221 0.000 1.080 14 A HN 0.599 nan 8.150 nan 0.000 0.509 15 L N 1.873 123.235 121.223 0.232 0.000 2.891 15 L HA 0.573 4.913 4.340 -0.001 0.000 0.216 15 L C 1.298 178.301 176.870 0.222 0.000 1.209 15 L CA -0.840 54.110 54.840 0.183 0.000 0.957 15 L CB 0.061 42.206 42.059 0.144 0.000 1.876 15 L HN 0.728 nan 8.230 nan 0.000 0.532 16 A N 0.339 123.222 122.820 0.105 0.000 2.546 16 A HA 0.232 4.552 4.320 -0.001 0.000 0.243 16 A C -2.276 175.249 177.584 -0.098 0.000 1.063 16 A CA -0.772 51.273 52.037 0.013 0.000 0.757 16 A CB -0.967 18.019 19.000 -0.023 0.000 0.991 16 A HN 0.295 nan 8.150 nan 0.000 0.503 17 P HA 0.044 nan 4.420 nan 0.000 0.262 17 P C -0.834 175.988 177.300 -0.797 0.000 1.182 17 P CA 0.935 63.373 63.100 -1.103 0.000 0.761 17 P CB -0.042 30.715 31.700 -1.570 0.000 0.795 18 Y N 2.257 122.361 120.300 -0.328 0.000 2.557 18 Y HA 0.309 4.858 4.550 -0.001 0.000 0.352 18 Y C 1.054 176.931 175.900 -0.038 0.000 0.918 18 Y CA -0.432 57.289 58.100 -0.632 0.000 1.232 18 Y CB 0.289 38.430 38.460 -0.532 0.000 1.235 18 Y HN 0.105 nan 8.280 nan 0.000 0.596 19 R N 0.888 121.516 120.500 0.213 0.000 2.500 19 R HA 0.750 5.090 4.340 -0.001 0.000 0.277 19 R C -0.973 175.620 176.300 0.488 0.000 1.026 19 R CA -0.697 55.596 56.100 0.321 0.000 1.058 19 R CB 1.477 31.883 30.300 0.175 0.000 1.078 19 R HN 0.254 nan 8.270 nan 0.000 0.509 20 L N 1.093 122.532 121.223 0.359 0.000 2.354 20 L HA 0.586 4.925 4.340 -0.001 0.000 0.264 20 L C -0.214 176.751 176.870 0.159 0.000 1.008 20 L CA -0.969 54.020 54.840 0.248 0.000 0.819 20 L CB 2.117 44.318 42.059 0.237 0.000 1.339 20 L HN 0.437 nan 8.230 nan 0.000 0.420 21 R N 0.947 121.499 120.500 0.088 0.000 2.387 21 R HA 0.598 4.938 4.340 -0.001 0.000 0.314 21 R C -1.168 175.141 176.300 0.015 0.000 0.958 21 R CA -0.289 55.852 56.100 0.068 0.000 0.846 21 R CB 1.586 31.913 30.300 0.045 0.000 1.147 21 R HN 0.780 nan 8.270 nan 0.000 0.447 22 T N 0.427 115.014 114.554 0.055 0.000 2.824 22 T HA 0.453 4.803 4.350 -0.001 0.000 0.282 22 T C -0.388 174.224 174.700 -0.148 0.000 0.993 22 T CA -0.679 61.362 62.100 -0.099 0.000 0.967 22 T CB 1.938 70.845 68.868 0.065 0.000 0.960 22 T HN 0.395 nan 8.240 nan 0.000 0.441 23 T N 2.997 117.302 114.554 -0.415 0.000 2.856 23 T HA 0.613 4.962 4.350 -0.001 0.000 0.283 23 T C -1.170 173.222 174.700 -0.513 0.000 1.008 23 T CA -0.596 61.353 62.100 -0.251 0.000 0.997 23 T CB 0.715 69.505 68.868 -0.131 0.000 0.992 23 T HN 0.717 nan 8.240 nan 0.000 0.454 24 W N 0.461 121.771 121.300 0.017 0.000 2.864 24 W HA 0.413 5.073 4.660 -0.001 0.000 0.343 24 W C 1.440 177.926 176.519 -0.056 0.000 1.109 24 W CA -1.009 56.331 57.345 -0.008 0.000 1.192 24 W CB 1.042 30.547 29.460 0.074 0.000 1.426 24 W HN 0.691 nan 8.180 nan 0.000 0.529 25 S N -1.365 114.388 115.700 0.089 0.000 2.528 25 S HA -0.204 4.266 4.470 -0.001 0.000 0.244 25 S C 1.317 175.921 174.600 0.006 0.000 0.982 25 S CA 1.611 59.792 58.200 -0.031 0.000 0.953 25 S CB -0.986 62.103 63.200 -0.185 0.000 0.754 25 S HN 0.603 nan 8.310 nan 0.000 0.529 26 T N -3.122 111.486 114.554 0.092 0.000 3.113 26 T HA 0.462 4.812 4.350 -0.001 0.000 0.256 26 T C 1.731 176.515 174.700 0.140 0.000 1.131 26 T CA 0.696 62.881 62.100 0.142 0.000 1.074 26 T CB -0.419 68.547 68.868 0.163 0.000 0.944 26 T HN 1.112 nan 8.240 nan 0.000 0.516 27 G N 1.164 110.046 108.800 0.135 0.000 2.241 27 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.244 27 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.244 27 G C -0.127 174.861 174.900 0.146 0.000 0.998 27 G CA -0.018 45.151 45.100 0.115 0.000 0.621 27 G HN 0.644 nan 8.290 nan 0.000 0.519 28 E N 0.035 120.359 120.200 0.206 0.000 2.392 28 E HA 0.436 4.785 4.350 -0.001 0.000 0.264 28 E C -0.184 176.597 176.600 0.303 0.000 1.024 28 E CA 0.049 56.581 56.400 0.219 0.000 0.903 28 E CB 1.710 31.521 29.700 0.186 0.000 0.963 28 E HN 0.164 nan 8.360 nan 0.000 0.432 29 V N 5.191 125.230 119.914 0.208 0.000 2.376 29 V HA 0.313 4.432 4.120 -0.001 0.000 0.287 29 V C -0.485 175.714 176.094 0.174 0.000 1.015 29 V CA -0.558 61.856 62.300 0.190 0.000 0.834 29 V CB 0.517 32.401 31.823 0.102 0.000 1.001 29 V HN 0.465 nan 8.190 nan 0.000 0.428 30 L N 4.311 125.681 121.223 0.245 0.000 2.386 30 L HA 0.661 5.000 4.340 -0.001 0.000 0.271 30 L C -0.104 176.871 176.870 0.175 0.000 0.993 30 L CA -0.606 54.339 54.840 0.175 0.000 0.819 30 L CB 2.543 44.686 42.059 0.140 0.000 1.294 30 L HN 0.524 nan 8.230 nan 0.000 0.414 31 E N 1.541 121.813 120.200 0.119 0.000 2.222 31 E HA 0.687 5.036 4.350 -0.001 0.000 0.272 31 E C -1.294 175.385 176.600 0.132 0.000 0.982 31 E CA -0.695 55.781 56.400 0.126 0.000 0.842 31 E CB 3.209 32.968 29.700 0.098 0.000 1.144 31 E HN 0.245 nan 8.360 nan 0.000 0.397 32 V N 1.971 121.985 119.914 0.167 0.000 2.924 32 V HA 0.173 4.293 4.120 -0.001 0.000 0.300 32 V C -1.906 174.312 176.094 0.208 0.000 1.227 32 V CA -0.785 61.624 62.300 0.183 0.000 0.954 32 V CB 2.271 34.236 31.823 0.236 0.000 1.055 32 V HN 0.608 nan 8.190 nan 0.000 0.429 33 D N 3.926 124.420 120.400 0.157 0.000 2.274 33 D HA 0.406 5.045 4.640 -0.001 0.000 0.239 33 D C 0.701 177.070 176.300 0.116 0.000 1.104 33 D CA 0.216 54.304 54.000 0.147 0.000 0.840 33 D CB 2.021 42.868 40.800 0.078 0.000 1.100 33 D HN 0.626 nan 8.370 nan 0.000 0.477 34 V N 0.651 120.677 119.914 0.186 0.000 3.483 34 V HA 0.337 4.457 4.120 -0.001 0.000 0.301 34 V C 1.658 177.736 176.094 -0.027 0.000 1.389 34 V CA 0.376 62.733 62.300 0.094 0.000 1.101 34 V CB 0.531 32.554 31.823 0.333 0.000 0.971 34 V HN 0.478 nan 8.190 nan 0.000 0.434 35 G N 1.161 109.936 108.800 -0.042 0.000 2.418 35 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.217 35 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.217 35 G C 1.129 175.877 174.900 -0.254 0.000 1.158 35 G CA 1.329 46.282 45.100 -0.245 0.000 0.771 35 G HN 0.575 nan 8.290 nan 0.000 0.545 36 D N 0.229 120.520 120.400 -0.182 0.000 2.097 36 D HA -0.131 4.508 4.640 -0.001 0.000 0.195 36 D C 2.293 178.469 176.300 -0.208 0.000 0.989 36 D CA 0.893 54.782 54.000 -0.185 0.000 0.827 36 D CB -0.273 40.420 40.800 -0.177 0.000 0.966 36 D HN 0.192 nan 8.370 nan 0.000 0.456 37 I N 0.160 120.567 120.570 -0.271 0.000 2.226 37 I HA -0.169 4.000 4.170 -0.001 0.000 0.245 37 I C 2.112 178.179 176.117 -0.082 0.000 1.100 37 I CA 1.150 62.299 61.300 -0.252 0.000 1.374 37 I CB -0.339 37.349 38.000 -0.519 0.000 1.057 37 I HN 0.131 nan 8.210 nan 0.000 0.413 38 L N 0.042 121.228 121.223 -0.062 0.000 2.043 38 L HA -0.250 4.089 4.340 -0.001 0.000 0.212 38 L C 2.697 179.487 176.870 -0.134 0.000 1.075 38 L CA 1.607 56.404 54.840 -0.072 0.000 0.752 38 L CB -0.720 41.203 42.059 -0.227 0.000 0.891 38 L HN 0.183 nan 8.230 nan 0.000 0.432 39 R N -0.039 120.351 120.500 -0.185 0.000 2.193 39 R HA -0.122 4.218 4.340 -0.001 0.000 0.229 39 R C 1.880 178.122 176.300 -0.098 0.000 1.110 39 R CA 0.904 56.912 56.100 -0.153 0.000 0.988 39 R CB -0.083 30.120 30.300 -0.162 0.000 0.871 39 R HN 0.370 nan 8.270 nan 0.000 0.458 40 K N 0.116 120.464 120.400 -0.086 0.000 2.404 40 K HA 0.170 4.490 4.320 -0.001 0.000 0.194 40 K C 0.090 176.671 176.600 -0.031 0.000 1.023 40 K CA 0.334 56.585 56.287 -0.061 0.000 1.094 40 K CB 0.602 33.058 32.500 -0.073 0.000 0.841 40 K HN 0.095 nan 8.250 nan 0.000 0.523 41 I N 1.741 122.299 120.570 -0.020 0.000 2.437 41 I HA 0.146 4.316 4.170 -0.001 0.000 0.279 41 I C -2.046 174.064 176.117 -0.012 0.000 1.028 41 I CA -2.303 58.999 61.300 0.003 0.000 1.142 41 I CB 1.750 39.778 38.000 0.046 0.000 1.266 41 I HN -0.232 nan 8.210 nan 0.000 0.461 42 P HA -0.184 nan 4.420 nan 0.000 0.217 42 P C 0.837 178.124 177.300 -0.021 0.000 1.151 42 P CA 1.331 64.418 63.100 -0.022 0.000 0.849 42 P CB 0.228 31.918 31.700 -0.017 0.000 0.787 43 D N -1.216 119.177 120.400 -0.013 0.000 2.265 43 D HA -0.088 4.551 4.640 -0.001 0.000 0.208 43 D C 1.517 177.808 176.300 -0.015 0.000 0.977 43 D CA 0.859 54.851 54.000 -0.013 0.000 0.871 43 D CB -0.468 40.332 40.800 -0.001 0.000 0.925 43 D HN 0.232 nan 8.370 nan 0.000 0.485 44 L N -0.200 121.010 121.223 -0.021 0.000 2.592 44 L HA 0.235 4.574 4.340 -0.001 0.000 0.227 44 L C 2.153 178.991 176.870 -0.053 0.000 1.127 44 L CA -0.095 54.721 54.840 -0.039 0.000 0.884 44 L CB -0.098 41.924 42.059 -0.062 0.000 1.065 44 L HN -0.062 nan 8.230 nan 0.000 0.457 45 A N 1.400 124.193 122.820 -0.044 0.000 1.917 45 A HA -0.128 4.191 4.320 -0.001 0.000 0.219 45 A C -0.078 177.499 177.584 -0.013 0.000 1.182 45 A CA 1.535 53.544 52.037 -0.047 0.000 0.633 45 A CB -1.533 17.444 19.000 -0.039 0.000 0.819 45 A HN 0.282 nan 8.150 nan 0.000 0.448 46 P HA -0.119 nan 4.420 nan 0.000 0.219 46 P C 1.089 178.507 177.300 0.196 0.000 1.146 46 P CA 0.856 64.006 63.100 0.083 0.000 0.808 46 P CB -0.152 31.549 31.700 0.003 0.000 0.779 47 I N -1.601 119.048 120.570 0.131 0.000 2.756 47 I HA -0.154 4.016 4.170 -0.001 0.000 0.262 47 I C 1.956 178.092 176.117 0.032 0.000 1.225 47 I CA 0.837 62.126 61.300 -0.018 0.000 1.472 47 I CB -0.506 37.230 38.000 -0.440 0.000 1.094 47 I HN -0.086 nan 8.210 nan 0.000 0.454 48 L N 0.021 121.244 121.223 -0.000 0.000 2.362 48 L HA -0.107 4.232 4.340 -0.001 0.000 0.219 48 L C 0.881 177.897 176.870 0.243 0.000 1.134 48 L CA 0.393 55.253 54.840 0.033 0.000 0.807 48 L CB -0.533 41.461 42.059 -0.108 0.000 0.927 48 L HN 0.217 nan 8.230 nan 0.000 0.447 49 D N 0.414 120.923 120.400 0.182 0.000 2.401 49 D HA 0.016 4.656 4.640 -0.001 0.000 0.254 49 D C -1.580 174.846 176.300 0.210 0.000 1.192 49 D CA -1.855 52.248 54.000 0.171 0.000 0.885 49 D CB 1.527 42.420 40.800 0.156 0.000 1.147 49 D HN -0.118 nan 8.370 nan 0.000 0.478 50 P HA -0.160 nan 4.420 nan 0.000 0.218 50 P C 1.054 178.470 177.300 0.194 0.000 1.148 50 P CA 0.977 64.152 63.100 0.125 0.000 0.822 50 P CB 0.161 31.877 31.700 0.026 0.000 0.784 51 E N 0.054 120.351 120.200 0.161 0.000 2.230 51 E HA -0.061 4.288 4.350 -0.001 0.000 0.192 51 E C 1.748 178.457 176.600 0.183 0.000 0.987 51 E CA 1.170 57.661 56.400 0.151 0.000 0.841 51 E CB -0.758 29.010 29.700 0.113 0.000 0.783 51 E HN 0.112 nan 8.360 nan 0.000 0.481 52 A N 1.014 123.967 122.820 0.223 0.000 1.897 52 A HA -0.048 4.271 4.320 -0.001 0.000 0.215 52 A C 2.029 179.766 177.584 0.256 0.000 1.181 52 A CA 1.045 53.221 52.037 0.232 0.000 0.620 52 A CB -0.997 18.199 19.000 0.326 0.000 0.821 52 A HN 0.346 nan 8.150 nan 0.000 0.443 53 F N 1.387 121.434 119.950 0.162 0.000 2.126 53 F HA -0.136 4.391 4.527 -0.001 0.000 0.299 53 F C 2.396 178.450 175.800 0.423 0.000 1.096 53 F CA 1.216 59.386 58.000 0.283 0.000 1.255 53 F CB -0.373 38.773 39.000 0.243 0.000 0.997 53 F HN 0.232 nan 8.300 nan 0.000 0.479 54 A N 0.464 123.432 122.820 0.246 0.000 2.131 54 A HA -0.230 4.090 4.320 -0.001 0.000 0.220 54 A C 2.207 179.785 177.584 -0.009 0.000 1.158 54 A CA 1.587 53.672 52.037 0.082 0.000 0.665 54 A CB -0.985 18.089 19.000 0.123 0.000 0.795 54 A HN 0.574 nan 8.150 nan 0.000 0.460 55 R N -0.369 120.151 120.500 0.034 0.000 2.276 55 R HA 0.123 4.463 4.340 -0.001 0.000 0.203 55 R C 0.572 176.802 176.300 -0.118 0.000 1.017 55 R CA 0.462 56.556 56.100 -0.011 0.000 1.010 55 R CB -0.670 29.640 30.300 0.015 0.000 0.900 55 R HN 0.192 nan 8.270 nan 0.000 0.469 56 V N 3.691 123.343 119.914 -0.436 0.000 2.832 56 V HA -0.103 4.016 4.120 -0.001 0.000 0.299 56 V C -0.437 175.352 176.094 -0.509 0.000 1.201 56 V CA 1.234 62.939 62.300 -0.991 0.000 1.325 56 V CB 0.118 31.250 31.823 -1.152 0.000 0.871 56 V HN 0.743 nan 8.190 nan 0.000 0.509 57 H N 4.141 122.865 119.070 -0.577 0.000 2.918 57 H HA 0.456 5.012 4.556 -0.001 0.000 0.303 57 H C -0.990 174.129 175.328 -0.348 0.000 1.380 57 H CA -1.223 54.603 56.048 -0.370 0.000 1.134 57 H CB 1.207 30.810 29.762 -0.264 0.000 1.842 57 H HN 0.503 nan 8.280 nan 0.000 0.533 58 I N 1.684 122.169 120.570 -0.141 0.000 2.352 58 I HA 0.312 4.482 4.170 -0.001 0.000 0.290 58 I C 0.943 177.036 176.117 -0.039 0.000 1.036 58 I CA -0.565 60.631 61.300 -0.173 0.000 1.336 58 I CB 1.115 39.017 38.000 -0.163 0.000 1.407 58 I HN 0.643 nan 8.210 nan 0.000 0.497 59 A N 6.191 128.953 122.820 -0.097 0.000 2.546 59 A HA -0.013 4.307 4.320 -0.001 0.000 0.243 59 A C 0.574 178.181 177.584 0.038 0.000 1.063 59 A CA -0.091 51.950 52.037 0.007 0.000 0.757 59 A CB 0.003 18.981 19.000 -0.037 0.000 0.991 59 A HN 0.815 nan 8.150 nan 0.000 0.503 60 E N 1.997 122.256 120.200 0.098 0.000 2.480 60 E HA 0.006 4.356 4.350 -0.001 0.000 0.258 60 E C 0.733 177.470 176.600 0.229 0.000 0.984 60 E CA 0.687 57.159 56.400 0.120 0.000 0.930 60 E CB 0.019 29.785 29.700 0.110 0.000 0.936 60 E HN 0.877 nan 8.360 nan 0.000 0.466 61 W N 3.915 125.203 121.300 -0.020 0.000 0.900 61 W HA -0.451 4.208 4.660 -0.000 0.000 0.229 61 W C 1.229 177.737 176.519 -0.019 0.000 1.073 61 W CA 2.097 59.431 57.345 -0.018 0.000 1.115 61 W CB -1.193 28.261 29.460 -0.011 0.000 1.738 61 W HN 0.732 nan 8.180 nan 0.000 0.519 62 E N 0.737 120.813 120.200 -0.206 0.000 2.150 62 E HA 0.028 4.378 4.350 -0.001 0.000 0.193 62 E C 2.055 178.396 176.600 -0.431 0.000 0.985 62 E CA 2.558 58.613 56.400 -0.574 0.000 0.814 62 E CB -0.828 28.805 29.700 -0.110 0.000 0.752 62 E HN 0.983 nan 8.360 nan 0.000 0.466 63 G N 0.437 109.084 108.800 -0.254 0.000 2.175 63 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.244 63 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.244 63 G C 0.353 175.141 174.900 -0.187 0.000 0.982 63 G CA 0.536 45.502 45.100 -0.223 0.000 0.641 63 G HN 0.307 nan 8.290 nan 0.000 0.527 64 S N -0.433 115.167 115.700 -0.166 0.000 2.603 64 S HA 0.503 4.972 4.470 -0.001 0.000 0.268 64 S C 0.818 175.303 174.600 -0.191 0.000 1.317 64 S CA -0.304 57.812 58.200 -0.139 0.000 1.012 64 S CB 1.944 65.089 63.200 -0.093 0.000 0.926 64 S HN 0.667 nan 8.310 nan 0.000 0.539 65 V N 2.595 122.405 119.914 -0.172 0.000 2.485 65 V HA 0.182 4.301 4.120 -0.001 0.000 0.287 65 V C 0.468 176.291 176.094 -0.451 0.000 1.022 65 V CA 0.458 62.566 62.300 -0.320 0.000 1.067 65 V CB 0.253 31.981 31.823 -0.160 0.000 0.967 65 V HN 0.837 nan 8.190 nan 0.000 0.479 66 E N 4.488 124.223 120.200 -0.775 0.000 2.317 66 E HA 0.343 4.692 4.350 -0.001 0.000 0.270 66 E C -0.541 175.419 176.600 -1.067 0.000 0.885 66 E CA -0.618 55.362 56.400 -0.700 0.000 0.760 66 E CB 1.729 31.115 29.700 -0.524 0.000 1.227 66 E HN 0.620 nan 8.360 nan 0.000 0.434 67 W N 2.269 123.276 121.300 -0.487 0.000 3.954 67 W HA 0.158 4.817 4.660 -0.001 0.000 0.217 67 W C 1.189 177.384 176.519 -0.541 0.000 0.896 67 W CA 0.013 57.025 57.345 -0.555 0.000 2.196 67 W CB 0.116 29.213 29.460 -0.606 0.000 1.005 67 W HN 0.565 nan 8.180 nan 0.000 0.782 68 F N -0.360 119.742 119.950 0.254 0.000 2.490 68 F HA 0.142 4.669 4.527 -0.001 0.000 0.280 68 F C 0.063 175.927 175.800 0.107 0.000 1.030 68 F CA 0.471 58.568 58.000 0.161 0.000 1.367 68 F CB 0.138 39.208 39.000 0.117 0.000 1.131 68 F HN -0.368 nan 8.300 nan 0.000 0.632 69 D N 0.104 120.649 120.400 0.243 0.000 2.337 69 D HA 0.125 4.765 4.640 -0.001 0.000 0.238 69 D C -0.176 176.164 176.300 0.065 0.000 1.331 69 D CA -0.105 53.980 54.000 0.141 0.000 0.967 69 D CB 0.200 41.081 40.800 0.134 0.000 1.382 69 D HN 0.192 nan 8.370 nan 0.000 0.549 70 T N 0.739 115.306 114.554 0.020 0.000 3.479 70 T HA -0.300 4.049 4.350 -0.001 0.000 0.396 70 T C 0.936 175.616 174.700 -0.034 0.000 0.768 70 T CA 1.440 63.530 62.100 -0.017 0.000 1.954 70 T CB -1.232 67.646 68.868 0.016 0.000 1.731 70 T HN 0.440 nan 8.240 nan 0.000 0.661 71 E N 0.352 120.500 120.200 -0.087 0.000 2.047 71 E HA 0.256 4.605 4.350 -0.001 0.000 0.191 71 E C 0.465 176.901 176.600 -0.274 0.000 0.987 71 E CA 1.246 57.491 56.400 -0.259 0.000 0.799 71 E CB 0.096 29.526 29.700 -0.451 0.000 0.752 71 E HN 0.901 nan 8.360 nan 0.000 0.449 72 F N -0.012 120.045 119.950 0.178 0.000 2.477 72 F HA 0.460 4.986 4.527 -0.001 0.000 0.335 72 F C 0.817 176.586 175.800 -0.052 0.000 1.130 72 F CA -1.394 56.672 58.000 0.111 0.000 0.948 72 F CB 1.745 40.867 39.000 0.202 0.000 1.154 72 F HN -0.110 nan 8.300 nan 0.000 0.439 73 G N 2.421 111.274 108.800 0.088 0.000 2.353 73 G HA2 0.062 4.021 3.960 -0.001 0.000 0.239 73 G HA3 0.062 4.021 3.960 -0.001 0.000 0.239 73 G C 1.048 175.860 174.900 -0.147 0.000 1.295 73 G CA -0.551 44.509 45.100 -0.067 0.000 0.884 73 G HN 0.951 nan 8.290 nan 0.000 0.537 74 R N 1.279 121.699 120.500 -0.132 0.000 2.127 74 R HA -0.137 4.202 4.340 -0.001 0.000 0.238 74 R C 1.556 177.735 176.300 -0.203 0.000 1.134 74 R CA 1.856 57.940 56.100 -0.028 0.000 0.975 74 R CB -0.370 29.977 30.300 0.077 0.000 0.865 74 R HN 0.587 nan 8.270 nan 0.000 0.447 75 D N 1.122 121.137 120.400 -0.642 0.000 2.117 75 D HA -0.189 4.450 4.640 -0.001 0.000 0.198 75 D C 1.145 177.091 176.300 -0.590 0.000 0.982 75 D CA 1.087 54.345 54.000 -1.235 0.000 0.828 75 D CB -0.643 39.420 40.800 -1.228 0.000 0.967 75 D HN 0.274 nan 8.370 nan 0.000 0.464 76 N N 0.901 119.277 118.700 -0.539 0.000 2.120 76 N HA -0.100 4.640 4.740 -0.001 0.000 0.188 76 N C 2.232 176.919 175.510 -1.371 0.000 1.024 76 N CA 0.894 53.453 53.050 -0.819 0.000 0.852 76 N CB -0.491 37.552 38.487 -0.740 0.000 1.003 76 N HN 0.163 nan 8.380 nan 0.000 0.424 77 V N 1.088 120.424 119.914 -0.964 0.000 2.332 77 V HA -0.256 3.863 4.120 -0.001 0.000 0.248 77 V C 2.103 178.101 176.094 -0.159 0.000 1.055 77 V CA 1.424 63.376 62.300 -0.580 0.000 1.038 77 V CB -0.758 31.022 31.823 -0.072 0.000 0.651 77 V HN 0.234 nan 8.190 nan 0.000 0.450 78 Y N 1.247 121.420 120.300 -0.211 0.000 2.097 78 Y HA -0.293 4.256 4.550 -0.001 0.000 0.282 78 Y C 2.440 178.235 175.900 -0.176 0.000 1.152 78 Y CA 1.898 59.803 58.100 -0.325 0.000 1.136 78 Y CB -0.590 37.557 38.460 -0.521 0.000 0.975 78 Y HN 0.164 nan 8.280 nan 0.000 0.498 79 A N -0.044 122.770 122.820 -0.010 0.000 1.917 79 A HA -0.234 4.085 4.320 -0.001 0.000 0.219 79 A C 1.935 179.531 177.584 0.020 0.000 1.182 79 A CA 1.898 53.914 52.037 -0.035 0.000 0.633 79 A CB -1.442 17.464 19.000 -0.157 0.000 0.819 79 A HN 0.739 nan 8.150 nan 0.000 0.448 80 W N -0.531 120.724 121.300 -0.075 0.000 2.388 80 W HA 0.045 4.704 4.660 -0.001 0.000 0.294 80 W C 2.764 179.231 176.519 -0.087 0.000 1.212 80 W CA 0.464 57.758 57.345 -0.086 0.000 1.271 80 W CB -1.392 28.017 29.460 -0.084 0.000 1.126 80 W HN 0.455 nan 8.180 nan 0.000 0.535 81 A N 0.663 123.544 122.820 0.101 0.000 1.877 81 A HA -0.178 4.141 4.320 -0.001 0.000 0.216 81 A C 2.157 179.691 177.584 -0.084 0.000 1.186 81 A CA 1.663 53.705 52.037 0.008 0.000 0.620 81 A CB -0.544 18.425 19.000 -0.051 0.000 0.822 81 A HN -0.035 nan 8.150 nan 0.000 0.443 82 K N 0.205 120.495 120.400 -0.185 0.000 2.002 82 K HA -0.139 4.181 4.320 -0.001 0.000 0.209 82 K C 1.816 178.361 176.600 -0.092 0.000 1.048 82 K CA 1.789 57.970 56.287 -0.176 0.000 0.930 82 K CB -0.668 31.706 32.500 -0.209 0.000 0.714 82 K HN 0.712 nan 8.250 nan 0.000 0.438 83 E N 0.917 121.085 120.200 -0.055 0.000 2.085 83 E HA -0.196 4.153 4.350 -0.001 0.000 0.194 83 E C 2.147 178.730 176.600 -0.028 0.000 0.994 83 E CA 1.113 57.487 56.400 -0.044 0.000 0.801 83 E CB -0.069 29.625 29.700 -0.009 0.000 0.743 83 E HN 0.366 nan 8.360 nan 0.000 0.453 84 Q N -0.303 119.495 119.800 -0.004 0.000 2.291 84 Q HA -0.051 4.289 4.340 -0.001 0.000 0.205 84 Q C 1.682 177.677 176.000 -0.010 0.000 0.970 84 Q CA 0.966 56.768 55.803 -0.002 0.000 0.876 84 Q CB 0.091 28.842 28.738 0.022 0.000 0.935 84 Q HN 0.191 nan 8.270 nan 0.000 0.455 85 A N -0.181 122.625 122.820 -0.023 0.000 2.275 85 A HA 0.346 4.665 4.320 -0.001 0.000 0.212 85 A C 1.377 178.944 177.584 -0.029 0.000 1.201 85 A CA 0.587 52.609 52.037 -0.025 0.000 0.843 85 A CB -0.166 18.813 19.000 -0.036 0.000 0.873 85 A HN 0.402 nan 8.150 nan 0.000 0.492 86 G N -0.449 108.331 108.800 -0.033 0.000 2.143 86 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.248 86 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.248 86 G C -0.111 174.761 174.900 -0.048 0.000 0.991 86 G CA 0.524 45.604 45.100 -0.032 0.000 0.689 86 G HN 0.631 nan 8.290 nan 0.000 0.522 87 E N -0.928 119.230 120.200 -0.070 0.000 2.250 87 E HA 0.557 4.906 4.350 -0.001 0.000 0.265 87 E C 0.295 176.807 176.600 -0.146 0.000 1.033 87 E CA -0.936 55.410 56.400 -0.091 0.000 0.888 87 E CB 1.906 31.553 29.700 -0.089 0.000 1.151 87 E HN 0.086 nan 8.360 nan 0.000 0.412 88 V N 2.501 122.304 119.914 -0.185 0.000 2.455 88 V HA 0.071 4.191 4.120 -0.001 0.000 0.273 88 V C 0.273 176.229 176.094 -0.230 0.000 1.045 88 V CA -0.277 61.830 62.300 -0.322 0.000 0.976 88 V CB 0.579 32.186 31.823 -0.361 0.000 0.993 88 V HN 0.722 nan 8.190 nan 0.000 0.475 89 S N 4.092 119.650 115.700 -0.237 0.000 2.632 89 S HA 0.229 4.699 4.470 -0.001 0.000 0.271 89 S C 1.292 175.866 174.600 -0.043 0.000 1.260 89 S CA -0.231 57.911 58.200 -0.098 0.000 1.010 89 S CB 0.740 63.867 63.200 -0.122 0.000 0.965 89 S HN 0.897 nan 8.310 nan 0.000 0.534 90 H N 0.336 119.450 119.070 0.073 0.000 2.456 90 H HA 0.052 4.607 4.556 -0.001 0.000 0.296 90 H C 0.332 175.779 175.328 0.198 0.000 1.079 90 H CA 1.047 57.194 56.048 0.166 0.000 1.322 90 H CB -0.489 29.398 29.762 0.208 0.000 1.388 90 H HN 0.744 nan 8.280 nan 0.000 0.538 94 G N 0.726 109.748 108.800 0.371 0.000 2.422 94 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.218 94 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.218 94 G C 1.087 176.103 174.900 0.194 0.000 1.146 94 G CA 1.445 46.696 45.100 0.252 0.000 0.769 94 G HN 0.388 nan 8.290 nan 0.000 0.547 95 D N -0.413 120.106 120.400 0.200 0.000 2.117 95 D HA -0.049 4.591 4.640 -0.001 0.000 0.197 95 D C 1.220 177.683 176.300 0.273 0.000 0.987 95 D CA 0.252 54.380 54.000 0.213 0.000 0.829 95 D CB -0.243 40.672 40.800 0.191 0.000 0.961 95 D HN 0.476 nan 8.370 nan 0.000 0.460 99 R N 1.030 121.512 120.500 -0.029 0.000 2.237 99 R HA 0.080 4.419 4.340 -0.001 0.000 0.219 99 R C 0.387 176.613 176.300 -0.124 0.000 1.080 99 R CA 1.538 57.608 56.100 -0.051 0.000 0.995 99 R CB -0.130 30.205 30.300 0.060 0.000 0.875 99 R HN 0.128 nan 8.270 nan 0.000 0.462 100 N N 1.216 119.786 118.700 -0.216 0.000 2.203 100 N HA -0.032 4.707 4.740 -0.001 0.000 0.207 100 N C -0.581 174.815 175.510 -0.189 0.000 1.130 100 N CA 0.041 52.979 53.050 -0.186 0.000 0.861 100 N CB 0.194 38.543 38.487 -0.230 0.000 1.005 100 N HN 0.385 nan 8.380 nan 0.000 0.507 101 N N 0.965 119.525 118.700 -0.233 0.000 2.705 101 N HA -0.179 4.561 4.740 -0.001 0.000 0.255 101 N C -1.131 174.272 175.510 -0.177 0.000 1.008 101 N CA 0.044 52.975 53.050 -0.199 0.000 0.742 101 N CB -0.870 37.534 38.487 -0.139 0.000 0.906 101 N HN 0.252 nan 8.380 nan 0.000 0.541 102 L N 1.065 122.137 121.223 -0.252 0.000 2.322 102 L HA 0.447 4.786 4.340 -0.001 0.000 0.279 102 L C 1.020 177.800 176.870 -0.150 0.000 1.036 102 L CA -0.683 54.000 54.840 -0.262 0.000 0.807 102 L CB 1.706 43.457 42.059 -0.513 0.000 1.226 102 L HN 0.243 nan 8.230 nan 0.000 0.433 103 S N 1.816 117.460 115.700 -0.093 0.000 2.758 103 S HA 0.449 4.918 4.470 -0.001 0.000 0.292 103 S C 1.131 175.730 174.600 -0.001 0.000 1.131 103 S CA -0.898 57.286 58.200 -0.027 0.000 0.997 103 S CB 1.093 64.287 63.200 -0.010 0.000 1.111 103 S HN 0.580 nan 8.310 nan 0.000 0.552 104 L N 0.363 121.614 121.223 0.047 0.000 2.013 104 L HA -0.163 4.177 4.340 -0.001 0.000 0.212 104 L C 2.906 179.807 176.870 0.052 0.000 1.073 104 L CA 1.901 56.789 54.840 0.079 0.000 0.753 104 L CB -1.454 40.656 42.059 0.084 0.000 0.890 104 L HN 0.802 nan 8.230 nan 0.000 0.432 105 T N -0.995 113.575 114.554 0.027 0.000 2.643 105 T HA -0.189 4.161 4.350 -0.001 0.000 0.264 105 T C 1.895 176.594 174.700 -0.002 0.000 1.045 105 T CA 2.178 64.288 62.100 0.016 0.000 1.155 105 T CB -0.453 68.422 68.868 0.012 0.000 0.863 105 T HN 0.580 nan 8.240 nan 0.000 0.420 106 T N 0.745 115.281 114.554 -0.031 0.000 2.904 106 T HA 0.183 4.533 4.350 -0.001 0.000 0.267 106 T C 2.249 176.861 174.700 -0.147 0.000 1.059 106 T CA 0.943 63.002 62.100 -0.069 0.000 1.137 106 T CB -0.486 68.337 68.868 -0.075 0.000 0.879 106 T HN 0.324 nan 8.240 nan 0.000 0.467 107 A N 1.927 124.669 122.820 -0.130 0.000 1.898 107 A HA 0.383 4.702 4.320 -0.001 0.000 0.216 107 A C 2.818 180.435 177.584 0.056 0.000 1.181 107 A CA 1.686 53.674 52.037 -0.081 0.000 0.620 107 A CB -1.388 17.640 19.000 0.047 0.000 0.819 107 A HN 0.698 nan 8.150 nan 0.000 0.442 108 A N 0.901 123.764 122.820 0.072 0.000 1.877 108 A HA -0.208 4.112 4.320 -0.001 0.000 0.216 108 A C 2.012 179.621 177.584 0.043 0.000 1.186 108 A CA 1.876 53.962 52.037 0.082 0.000 0.620 108 A CB -0.720 18.319 19.000 0.065 0.000 0.822 108 A HN 0.795 nan 8.150 nan 0.000 0.443 109 E N 0.004 120.213 120.200 0.015 0.000 2.106 109 E HA -0.026 4.324 4.350 -0.001 0.000 0.192 109 E C 2.013 178.622 176.600 0.014 0.000 0.984 109 E CA 1.122 57.536 56.400 0.023 0.000 0.806 109 E CB -0.512 29.206 29.700 0.030 0.000 0.750 109 E HN 0.453 nan 8.360 nan 0.000 0.458 110 A N 1.800 124.561 122.820 -0.098 0.000 1.873 110 A HA -0.148 4.171 4.320 -0.001 0.000 0.218 110 A C 2.289 179.812 177.584 -0.102 0.000 1.193 110 A CA 1.690 53.545 52.037 -0.303 0.000 0.629 110 A CB -0.716 17.672 19.000 -1.020 0.000 0.826 110 A HN 0.310 nan 8.150 nan 0.000 0.447 111 L N -1.626 119.583 121.223 -0.023 0.000 2.446 111 L HA 0.241 4.580 4.340 -0.001 0.000 0.219 111 L C 1.511 178.421 176.870 0.066 0.000 1.116 111 L CA 0.455 55.321 54.840 0.043 0.000 0.844 111 L CB -0.230 41.877 42.059 0.079 0.000 0.970 111 L HN 0.603 nan 8.230 nan 0.000 0.457 112 G N 1.900 110.738 108.800 0.063 0.000 2.256 112 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.272 112 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.272 112 G C 0.010 174.943 174.900 0.054 0.000 1.076 112 G CA 0.639 45.774 45.100 0.057 0.000 0.882 112 G HN 0.465 nan 8.290 nan 0.000 0.497 113 I N -3.239 117.369 120.570 0.065 0.000 3.322 113 I HA 0.903 5.072 4.170 -0.001 0.000 0.313 113 I C 0.494 176.633 176.117 0.036 0.000 1.129 113 I CA -0.787 60.546 61.300 0.056 0.000 0.963 113 I CB 1.831 39.892 38.000 0.101 0.000 1.273 113 I HN 0.393 nan 8.210 nan 0.000 0.473 114 S N 1.160 116.859 115.700 -0.002 0.000 2.603 114 S HA 0.385 4.854 4.470 -0.001 0.000 0.268 114 S C 0.808 175.410 174.600 0.002 0.000 1.317 114 S CA -0.544 57.645 58.200 -0.018 0.000 1.012 114 S CB 1.464 64.625 63.200 -0.064 0.000 0.926 114 S HN 0.787 nan 8.310 nan 0.000 0.539 115 R N 0.444 120.952 120.500 0.013 0.000 2.096 115 R HA -0.031 4.308 4.340 -0.001 0.000 0.235 115 R C 1.660 177.979 176.300 0.032 0.000 1.127 115 R CA 1.037 57.161 56.100 0.040 0.000 0.968 115 R CB -0.302 30.019 30.300 0.035 0.000 0.861 115 R HN 0.678 nan 8.270 nan 0.000 0.440 119 S N -0.471 115.342 115.700 0.189 0.000 2.359 119 S HA -0.211 4.259 4.470 -0.001 0.000 0.224 119 S C 1.771 176.469 174.600 0.164 0.000 1.035 119 S CA 2.530 60.851 58.200 0.201 0.000 1.018 119 S CB -0.352 62.954 63.200 0.177 0.000 0.876 119 S HN 0.591 nan 8.310 nan 0.000 0.448 120 Y N 0.127 120.344 120.300 -0.140 0.000 2.165 120 Y HA -0.198 4.351 4.550 -0.001 0.000 0.286 120 Y C 2.198 178.030 175.900 -0.113 0.000 1.155 120 Y CA 2.116 60.096 58.100 -0.200 0.000 1.164 120 Y CB -0.421 37.786 38.460 -0.422 0.000 0.978 120 Y HN 0.405 nan 8.280 nan 0.000 0.513 121 Y N -1.081 119.204 120.300 -0.025 0.000 2.163 121 Y HA -0.272 4.277 4.550 -0.001 0.000 0.288 121 Y C 2.728 178.568 175.900 -0.099 0.000 1.136 121 Y CA 0.853 58.790 58.100 -0.272 0.000 1.147 121 Y CB -0.294 37.639 38.460 -0.879 0.000 0.987 121 Y HN -0.044 nan 8.280 nan 0.000 0.509 122 R N 0.462 121.132 120.500 0.283 0.000 2.105 122 R HA -0.151 4.189 4.340 -0.001 0.000 0.239 122 R C 1.863 178.367 176.300 0.341 0.000 1.135 122 R CA 1.933 58.325 56.100 0.487 0.000 0.967 122 R CB -0.362 30.232 30.300 0.490 0.000 0.861 122 R HN 0.374 nan 8.270 nan 0.000 0.442 123 T N -3.300 111.362 114.554 0.180 0.000 3.122 123 T HA 0.368 4.717 4.350 -0.001 0.000 0.250 123 T C 0.708 175.286 174.700 -0.202 0.000 1.067 123 T CA 0.355 62.480 62.100 0.042 0.000 0.966 123 T CB 0.713 69.641 68.868 0.099 0.000 1.002 123 T HN 0.323 nan 8.240 nan 0.000 0.542 124 A N 1.020 123.771 122.820 -0.116 0.000 2.860 124 A HA -0.254 4.065 4.320 -0.001 0.000 0.267 124 A C 1.157 178.605 177.584 -0.226 0.000 1.421 124 A CA 1.205 53.113 52.037 -0.215 0.000 0.831 124 A CB -2.892 15.750 19.000 -0.597 0.000 1.041 124 A HN 0.688 nan 8.150 nan 0.000 0.623 125 H N -0.328 118.542 119.070 -0.334 0.000 2.512 125 H HA 0.276 4.832 4.556 -0.001 0.000 0.279 125 H C 0.706 175.850 175.328 -0.306 0.000 0.999 125 H CA 1.900 57.567 56.048 -0.635 0.000 1.283 125 H CB 0.253 29.327 29.762 -1.146 0.000 1.421 125 H HN 0.691 nan 8.280 nan 0.000 0.554 126 K N 0.623 121.069 120.400 0.076 0.000 2.513 126 K HA 0.241 4.560 4.320 -0.001 0.000 0.251 126 K C -0.663 176.055 176.600 0.197 0.000 0.939 126 K CA -0.981 55.387 56.287 0.135 0.000 0.793 126 K CB 1.887 34.459 32.500 0.119 0.000 1.241 126 K HN 0.082 nan 8.250 nan 0.000 0.431 127 I N 2.106 122.759 120.570 0.138 0.000 2.752 127 I HA 0.171 4.340 4.170 -0.001 0.000 0.287 127 I C -0.360 175.792 176.117 0.058 0.000 1.188 127 I CA 0.316 61.670 61.300 0.091 0.000 1.427 127 I CB 0.213 38.240 38.000 0.044 0.000 1.365 127 I HN 0.426 nan 8.210 nan 0.000 0.585 128 I N 7.227 127.737 120.570 -0.099 0.000 2.312 128 I HA 0.330 4.499 4.170 -0.001 0.000 0.291 128 I C -1.942 174.022 176.117 -0.254 0.000 1.031 128 I CA -1.751 59.307 61.300 -0.403 0.000 1.293 128 I CB 0.283 37.997 38.000 -0.478 0.000 1.403 128 I HN 0.519 nan 8.210 nan 0.000 0.484 129 P HA 0.098 nan 4.420 nan 0.000 0.272 129 P C 0.640 177.897 177.300 -0.073 0.000 1.223 129 P CA -0.494 62.542 63.100 -0.106 0.000 0.784 129 P CB 0.695 32.357 31.700 -0.062 0.000 0.923 130 R N 1.380 121.869 120.500 -0.018 0.000 2.113 130 R HA -0.184 4.156 4.340 -0.001 0.000 0.244 130 R C 1.304 177.625 176.300 0.034 0.000 1.142 130 R CA 2.517 58.638 56.100 0.034 0.000 0.953 130 R CB -1.140 29.176 30.300 0.027 0.000 0.860 130 R HN 0.437 nan 8.270 nan 0.000 0.438 131 T N 1.613 116.167 114.554 -0.001 0.000 2.699 131 T HA -0.140 4.209 4.350 -0.001 0.000 0.268 131 T C 1.851 176.533 174.700 -0.030 0.000 1.036 131 T CA 1.394 63.488 62.100 -0.011 0.000 1.147 131 T CB -0.112 68.751 68.868 -0.009 0.000 0.862 131 T HN 0.153 nan 8.240 nan 0.000 0.446 132 I N -0.040 120.498 120.570 -0.053 0.000 2.202 132 I HA -0.104 4.066 4.170 -0.001 0.000 0.242 132 I C 2.253 178.338 176.117 -0.053 0.000 1.091 132 I CA 1.042 62.290 61.300 -0.086 0.000 1.368 132 I CB -1.103 36.741 38.000 -0.260 0.000 1.058 132 I HN 0.527 nan 8.210 nan 0.000 0.410 133 W N 1.697 122.879 121.300 -0.196 0.000 2.358 133 W HA -0.211 4.448 4.660 -0.001 0.000 0.303 133 W C 2.329 178.757 176.519 -0.153 0.000 1.208 133 W CA 0.989 58.229 57.345 -0.175 0.000 1.274 133 W CB -0.134 29.255 29.460 -0.118 0.000 1.138 133 W HN 0.081 nan 8.180 nan 0.000 0.515 134 L N 0.884 122.007 121.223 -0.167 0.000 2.042 134 L HA -0.238 4.101 4.340 -0.001 0.000 0.210 134 L C 2.839 179.559 176.870 -0.250 0.000 1.076 134 L CA 1.555 56.261 54.840 -0.223 0.000 0.749 134 L CB -1.294 40.717 42.059 -0.080 0.000 0.893 134 L HN -0.057 nan 8.230 nan 0.000 0.432 135 A N -0.688 122.017 122.820 -0.192 0.000 1.902 135 A HA -0.235 4.084 4.320 -0.001 0.000 0.217 135 A C 2.437 179.880 177.584 -0.235 0.000 1.181 135 A CA 1.876 53.827 52.037 -0.143 0.000 0.623 135 A CB -1.157 17.795 19.000 -0.080 0.000 0.818 135 A HN 0.552 nan 8.150 nan 0.000 0.443 136 C N -0.648 118.309 119.300 -0.572 0.000 2.413 136 C HA -0.118 4.342 4.460 -0.001 0.000 0.276 136 C C 2.631 177.296 174.990 -0.542 0.000 1.236 136 C CA 1.124 59.498 59.018 -1.075 0.000 1.735 136 C CB -1.599 24.906 27.740 -2.058 0.000 2.031 136 C HN 0.627 nan 8.230 nan 0.000 0.474 137 L N 0.816 121.643 121.223 -0.660 0.000 2.093 137 L HA -0.018 4.321 4.340 -0.001 0.000 0.208 137 L C 2.837 179.640 176.870 -0.112 0.000 1.085 137 L CA 1.671 56.290 54.840 -0.369 0.000 0.755 137 L CB -1.186 40.594 42.059 -0.465 0.000 0.904 137 L HN 0.519 nan 8.230 nan 0.000 0.435 138 G N -0.704 108.041 108.800 -0.092 0.000 2.402 138 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.216 138 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.216 138 G C 1.308 176.253 174.900 0.076 0.000 1.162 138 G CA 0.431 45.525 45.100 -0.010 0.000 0.777 138 G HN 0.486 nan 8.290 nan 0.000 0.539 139 W N 1.315 122.607 121.300 -0.013 0.000 2.358 139 W HA -0.017 4.642 4.660 -0.001 0.000 0.303 139 W C 2.441 179.015 176.519 0.093 0.000 1.208 139 W CA 1.565 58.955 57.345 0.074 0.000 1.274 139 W CB 0.076 29.645 29.460 0.182 0.000 1.138 139 W HN 0.278 nan 8.180 nan 0.000 0.515 140 E N -0.276 120.116 120.200 0.320 0.000 2.153 140 E HA -0.210 4.139 4.350 -0.001 0.000 0.194 140 E C 2.200 178.733 176.600 -0.111 0.000 0.988 140 E CA 1.230 57.682 56.400 0.087 0.000 0.811 140 E CB -0.370 29.489 29.700 0.265 0.000 0.746 140 E HN 0.352 nan 8.360 nan 0.000 0.466 141 A N 0.581 123.355 122.820 -0.077 0.000 2.067 141 A HA -0.090 4.229 4.320 -0.001 0.000 0.217 141 A C 2.184 179.689 177.584 -0.132 0.000 1.156 141 A CA 1.670 53.654 52.037 -0.088 0.000 0.683 141 A CB -0.182 18.784 19.000 -0.056 0.000 0.808 141 A HN 0.355 nan 8.150 nan 0.000 0.455 142 T N -5.132 109.305 114.554 -0.196 0.000 2.987 142 T HA 0.197 4.547 4.350 -0.001 0.000 0.248 142 T C 0.735 175.243 174.700 -0.320 0.000 0.997 142 T CA -0.025 61.956 62.100 -0.200 0.000 1.013 142 T CB -0.210 68.572 68.868 -0.143 0.000 1.077 142 T HN 0.335 nan 8.240 nan 0.000 0.483 143 R N 2.614 122.757 120.500 -0.595 0.000 2.747 143 R HA -0.090 4.250 4.340 -0.001 0.000 0.236 143 R C -2.404 173.618 176.300 -0.462 0.000 0.819 143 R CA 0.166 55.742 56.100 -0.873 0.000 0.575 143 R CB -1.338 28.535 30.300 -0.711 0.000 1.219 143 R HN 0.499 nan 8.270 nan 0.000 0.518 144 P HA -0.019 nan 4.420 nan 0.000 0.267 144 P C 0.280 177.548 177.300 -0.053 0.000 1.209 144 P CA 0.160 63.189 63.100 -0.118 0.000 0.763 144 P CB 0.740 32.427 31.700 -0.021 0.000 0.816 145 E N 0.418 120.592 120.200 -0.044 0.000 2.435 145 E HA 0.002 4.352 4.350 -0.001 0.000 0.195 145 E C 0.977 177.584 176.600 0.011 0.000 1.029 145 E CA 0.680 57.071 56.400 -0.016 0.000 0.865 145 E CB 0.236 29.919 29.700 -0.028 0.000 0.833 145 E HN 0.463 nan 8.360 nan 0.000 0.510 146 T N -0.410 114.153 114.554 0.015 0.000 2.927 146 T HA 0.265 4.614 4.350 -0.001 0.000 0.286 146 T C 0.951 175.680 174.700 0.049 0.000 1.040 146 T CA -0.475 61.641 62.100 0.027 0.000 1.010 146 T CB 1.591 70.468 68.868 0.015 0.000 1.177 146 T HN -0.094 nan 8.240 nan 0.000 0.546 147 K N 0.893 121.324 120.400 0.051 0.000 2.211 147 K HA 0.038 4.357 4.320 -0.001 0.000 0.203 147 K C 0.950 177.585 176.600 0.058 0.000 1.050 147 K CA 1.439 57.764 56.287 0.065 0.000 0.945 147 K CB -0.879 31.653 32.500 0.054 0.000 0.732 147 K HN 0.574 nan 8.250 nan 0.000 0.451 148 T N 0.329 114.906 114.554 0.039 0.000 2.851 148 T HA 0.357 4.706 4.350 -0.001 0.000 0.298 148 T C -0.003 174.713 174.700 0.027 0.000 0.977 148 T CA -0.883 61.236 62.100 0.031 0.000 1.126 148 T CB 0.273 69.152 68.868 0.019 0.000 0.916 148 T HN 0.192 nan 8.240 nan 0.000 0.529 149 L N 5.363 126.603 121.223 0.029 0.000 2.360 149 L HA 0.541 4.880 4.340 -0.001 0.000 0.271 149 L C -1.370 175.504 176.870 0.007 0.000 1.057 149 L CA -2.246 52.607 54.840 0.022 0.000 0.803 149 L CB 0.804 42.886 42.059 0.039 0.000 1.207 149 L HN 0.634 nan 8.230 nan 0.000 0.445 150 P HA 0.275 nan 4.420 nan 0.000 0.276 150 P C -0.236 177.060 177.300 -0.006 0.000 1.252 150 P CA -0.602 62.491 63.100 -0.010 0.000 0.802 150 P CB 1.034 32.720 31.700 -0.023 0.000 1.035 151 R N -0.397 120.099 120.500 -0.007 0.000 2.193 151 R HA 0.072 4.411 4.340 -0.001 0.000 0.213 151 R C 0.999 177.294 176.300 -0.008 0.000 1.055 151 R CA 1.027 57.124 56.100 -0.005 0.000 0.995 151 R CB -0.291 30.006 30.300 -0.005 0.000 0.893 151 R HN 0.729 nan 8.270 nan 0.000 0.459 152 T N -2.851 111.695 114.554 -0.012 0.000 2.812 152 T HA 0.451 4.800 4.350 -0.001 0.000 0.294 152 T C -0.201 174.486 174.700 -0.021 0.000 1.159 152 T CA -0.960 61.131 62.100 -0.015 0.000 1.008 152 T CB 1.331 70.191 68.868 -0.013 0.000 1.289 152 T HN -0.116 nan 8.240 nan 0.000 0.514 153 L N 1.445 122.654 121.223 -0.023 0.000 2.453 153 L HA 0.455 4.794 4.340 -0.001 0.000 0.261 153 L C -1.874 174.977 176.870 -0.031 0.000 1.179 153 L CA -1.891 52.931 54.840 -0.030 0.000 0.813 153 L CB -0.052 41.990 42.059 -0.027 0.000 1.110 153 L HN 0.575 nan 8.230 nan 0.000 0.466 154 P HA 0.195 nan 4.420 nan 0.000 0.274 154 P C -0.625 176.657 177.300 -0.030 0.000 1.237 154 P CA -0.453 62.625 63.100 -0.037 0.000 0.793 154 P CB 0.587 32.258 31.700 -0.048 0.000 0.977 155 A N 0.000 122.805 122.820 -0.026 0.000 2.254 155 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 155 A CA 0.000 52.025 52.037 -0.021 0.000 0.836 155 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 155 A HN 0.000 nan 8.150 nan 0.000 0.486