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 3odl_1_M DATA FIRST_RESID 1 DATA SEQUENCE MVNPTVFFDI AVDGEPLGRV SFELFADKVP KTAENFRALS TGEKGFGYKG DATA SEQUENCE SCFHRIIPGF MCQGGDFTRH NGTGGKSIYG EKFEDENFIL KHTGPGILSM DATA SEQUENCE ANAGPNTNGS QFFICTAKTE WLDGKHVVFG KVKEGMNIVE AMERFGSRNG DATA SEQUENCE KTSKKITIAD CGQLE 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 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 V N 2.324 122.257 119.914 0.032 0.000 2.530 2 V HA 0.278 4.398 4.120 -0.000 0.000 0.282 2 V C 0.318 176.441 176.094 0.049 0.000 1.048 2 V CA -0.452 61.871 62.300 0.038 0.000 0.997 2 V CB 0.908 32.750 31.823 0.031 0.000 0.987 2 V HN 0.864 nan 8.190 nan 0.000 0.477 3 N N 6.532 125.270 118.700 0.065 0.000 2.411 3 N HA 0.096 4.836 4.740 -0.000 0.000 0.265 3 N C -2.174 173.368 175.510 0.054 0.000 1.266 3 N CA -0.829 52.266 53.050 0.076 0.000 0.889 3 N CB 0.404 38.961 38.487 0.116 0.000 1.069 3 N HN 0.477 nan 8.380 nan 0.000 0.476 4 P HA 0.149 nan 4.420 nan 0.000 0.274 4 P C -0.602 176.727 177.300 0.048 0.000 1.237 4 P CA -0.198 62.931 63.100 0.050 0.000 0.793 4 P CB 0.756 32.489 31.700 0.055 0.000 0.977 5 T N 0.603 115.196 114.554 0.065 0.000 2.824 5 T HA 0.486 4.836 4.350 -0.000 0.000 0.282 5 T C -0.105 174.675 174.700 0.134 0.000 0.993 5 T CA -0.472 61.676 62.100 0.080 0.000 0.967 5 T CB 1.101 70.007 68.868 0.064 0.000 0.960 5 T HN 0.386 nan 8.240 nan 0.000 0.441 6 V N 1.086 121.106 119.914 0.177 0.000 2.960 6 V HA 0.992 5.112 4.120 -0.000 0.000 0.315 6 V C -1.098 175.164 176.094 0.280 0.000 1.087 6 V CA -1.429 60.994 62.300 0.205 0.000 0.982 6 V CB 1.646 33.562 31.823 0.155 0.000 1.039 6 V HN 0.816 nan 8.190 nan 0.000 0.437 7 F N 0.794 120.847 119.950 0.172 0.000 2.563 7 F HA 0.919 5.446 4.527 -0.000 0.000 0.316 7 F C -1.684 174.366 175.800 0.417 0.000 1.076 7 F CA -1.349 56.746 58.000 0.159 0.000 0.921 7 F CB 1.817 40.874 39.000 0.095 0.000 1.209 7 F HN 0.427 nan 8.300 nan 0.000 0.462 8 F N 1.709 121.851 119.950 0.321 0.000 2.482 8 F HA 0.374 4.901 4.527 -0.000 0.000 0.331 8 F C -0.420 175.583 175.800 0.338 0.000 1.115 8 F CA -1.549 56.613 58.000 0.270 0.000 0.955 8 F CB 1.617 40.856 39.000 0.398 0.000 1.136 8 F HN 0.478 nan 8.300 nan 0.000 0.452 9 D N 4.397 125.093 120.400 0.494 0.000 2.396 9 D HA 0.263 4.903 4.640 -0.000 0.000 0.225 9 D C 0.156 176.603 176.300 0.245 0.000 1.121 9 D CA -0.056 54.148 54.000 0.340 0.000 0.853 9 D CB 1.370 42.353 40.800 0.304 0.000 1.043 9 D HN 0.091 nan 8.370 nan 0.000 0.500 10 I N 1.672 122.376 120.570 0.223 0.000 2.428 10 I HA 0.443 4.613 4.170 -0.000 0.000 0.289 10 I C 0.659 176.842 176.117 0.110 0.000 1.019 10 I CA -0.779 60.630 61.300 0.182 0.000 1.351 10 I CB 0.920 39.023 38.000 0.171 0.000 1.412 10 I HN 0.226 nan 8.210 nan 0.000 0.513 11 A N 6.266 129.135 122.820 0.082 0.000 2.380 11 A HA 0.787 5.107 4.320 -0.000 0.000 0.315 11 A C -0.938 176.632 177.584 -0.022 0.000 1.101 11 A CA -0.524 51.532 52.037 0.031 0.000 0.771 11 A CB 1.730 20.748 19.000 0.029 0.000 1.287 11 A HN 0.395 nan 8.150 nan 0.000 0.436 12 V N 2.990 122.855 119.914 -0.083 0.000 2.378 12 V HA 0.374 4.494 4.120 -0.000 0.000 0.288 12 V C 0.237 176.227 176.094 -0.174 0.000 1.016 12 V CA -0.258 61.910 62.300 -0.221 0.000 0.840 12 V CB 0.643 32.230 31.823 -0.392 0.000 0.994 12 V HN 1.122 nan 8.190 nan 0.000 0.431 13 D N 4.285 124.588 120.400 -0.161 0.000 3.910 13 D HA -0.284 4.356 4.640 -0.000 0.000 0.153 13 D C 1.770 178.038 176.300 -0.054 0.000 0.802 13 D CA 2.313 56.257 54.000 -0.093 0.000 1.009 13 D CB -1.020 39.725 40.800 -0.091 0.000 0.453 13 D HN 0.742 nan 8.370 nan 0.000 0.422 14 G N 0.715 109.491 108.800 -0.040 0.000 2.418 14 G HA2 -0.152 3.807 3.960 -0.000 0.000 0.217 14 G HA3 -0.152 3.807 3.960 -0.000 0.000 0.217 14 G C 0.304 175.195 174.900 -0.015 0.000 1.158 14 G CA 1.196 46.283 45.100 -0.021 0.000 0.771 14 G HN 0.429 nan 8.290 nan 0.000 0.545 15 E N 1.393 121.580 120.200 -0.022 0.000 2.216 15 E HA 0.300 4.650 4.350 -0.000 0.000 0.279 15 E C -2.724 173.878 176.600 0.004 0.000 0.997 15 E CA -2.627 53.770 56.400 -0.005 0.000 0.817 15 E CB 1.381 31.079 29.700 -0.003 0.000 1.096 15 E HN 0.013 nan 8.360 nan 0.000 0.393 16 P HA -0.051 nan 4.420 nan 0.000 0.264 16 P C 0.124 177.446 177.300 0.038 0.000 1.193 16 P CA 0.047 63.168 63.100 0.035 0.000 0.763 16 P CB 0.502 32.224 31.700 0.037 0.000 0.810 17 L N 3.299 124.552 121.223 0.050 0.000 2.435 17 L HA 0.587 4.927 4.340 -0.000 0.000 0.195 17 L C 0.810 177.714 176.870 0.058 0.000 1.072 17 L CA 1.686 56.560 54.840 0.057 0.000 0.833 17 L CB -0.354 41.745 42.059 0.067 0.000 1.081 17 L HN 0.596 nan 8.230 nan 0.000 0.485 18 G N -0.568 108.273 108.800 0.069 0.000 2.327 18 G HA2 0.233 4.193 3.960 -0.000 0.000 0.291 18 G HA3 0.233 4.193 3.960 -0.000 0.000 0.291 18 G C -1.640 173.315 174.900 0.091 0.000 1.290 18 G CA -0.606 44.531 45.100 0.062 0.000 0.857 18 G HN 0.240 nan 8.290 nan 0.000 0.520 19 R N -0.448 120.093 120.500 0.069 0.000 2.460 19 R HA 0.700 5.040 4.340 -0.000 0.000 0.303 19 R C -1.033 175.288 176.300 0.035 0.000 0.968 19 R CA -0.493 55.665 56.100 0.098 0.000 0.889 19 R CB 1.699 32.031 30.300 0.053 0.000 1.123 19 R HN 0.410 nan 8.270 nan 0.000 0.455 20 V N 3.906 123.844 119.914 0.041 0.000 2.417 20 V HA 0.382 4.502 4.120 -0.000 0.000 0.291 20 V C -0.259 175.603 176.094 -0.388 0.000 1.024 20 V CA -0.663 61.507 62.300 -0.217 0.000 0.861 20 V CB 1.487 33.156 31.823 -0.256 0.000 0.985 20 V HN 0.970 nan 8.190 nan 0.000 0.436 21 S N 4.353 119.761 115.700 -0.487 0.000 2.578 21 S HA 0.878 5.348 4.470 -0.000 0.000 0.301 21 S C -1.128 173.049 174.600 -0.705 0.000 1.091 21 S CA -0.552 57.401 58.200 -0.411 0.000 1.032 21 S CB 1.559 64.687 63.200 -0.119 0.000 1.064 21 S HN 0.339 nan 8.310 nan 0.000 0.508 22 F N 0.316 120.184 119.950 -0.135 0.000 2.556 22 F HA 0.483 5.010 4.527 -0.000 0.000 0.314 22 F C 0.233 175.903 175.800 -0.216 0.000 1.106 22 F CA -0.795 57.063 58.000 -0.235 0.000 0.911 22 F CB 1.877 40.666 39.000 -0.351 0.000 1.190 22 F HN 0.743 nan 8.300 nan 0.000 0.448 23 E N 3.778 123.910 120.200 -0.113 0.000 2.229 23 E HA 0.423 4.773 4.350 -0.000 0.000 0.283 23 E C -1.338 174.987 176.600 -0.457 0.000 1.030 23 E CA -0.410 55.872 56.400 -0.197 0.000 0.836 23 E CB 0.811 30.421 29.700 -0.151 0.000 1.068 23 E HN 0.612 nan 8.360 nan 0.000 0.401 24 L N 5.204 126.258 121.223 -0.282 0.000 2.272 24 L HA 0.285 4.625 4.340 -0.000 0.000 0.289 24 L C -0.434 176.343 176.870 -0.154 0.000 1.032 24 L CA -0.869 53.800 54.840 -0.286 0.000 0.810 24 L CB 0.601 42.646 42.059 -0.024 0.000 1.205 24 L HN 0.631 nan 8.230 nan 0.000 0.422 25 F N 2.437 122.396 119.950 0.014 0.000 2.662 25 F HA 0.148 4.675 4.527 -0.000 0.000 0.365 25 F C 1.485 177.311 175.800 0.043 0.000 1.222 25 F CA -0.506 57.503 58.000 0.015 0.000 1.315 25 F CB -0.581 38.411 39.000 -0.013 0.000 1.711 25 F HN 0.580 nan 8.300 nan 0.000 0.651 26 A N 0.465 123.397 122.820 0.187 0.000 2.172 26 A HA -0.162 4.157 4.320 -0.000 0.000 0.216 26 A C 2.034 179.681 177.584 0.105 0.000 1.154 26 A CA 1.395 53.508 52.037 0.127 0.000 0.701 26 A CB -0.504 18.550 19.000 0.090 0.000 0.789 26 A HN 0.528 nan 8.150 nan 0.000 0.465 27 D N -0.812 119.659 120.400 0.118 0.000 2.363 27 D HA -0.073 4.567 4.640 -0.000 0.000 0.220 27 D C 1.288 177.618 176.300 0.051 0.000 0.994 27 D CA 0.772 54.814 54.000 0.071 0.000 0.890 27 D CB 0.014 40.849 40.800 0.058 0.000 0.906 27 D HN 0.321 nan 8.370 nan 0.000 0.530 28 K N 0.069 120.515 120.400 0.076 0.000 2.380 28 K HA 0.146 4.466 4.320 -0.000 0.000 0.200 28 K C 0.766 177.401 176.600 0.058 0.000 1.201 28 K CA 0.579 56.895 56.287 0.048 0.000 0.916 28 K CB 1.434 33.952 32.500 0.030 0.000 1.187 28 K HN 0.172 nan 8.250 nan 0.000 0.498 29 V N 0.854 120.829 119.914 0.101 0.000 2.384 29 V HA 0.279 4.399 4.120 -0.000 0.000 0.257 29 V C -2.229 173.917 176.094 0.088 0.000 0.969 29 V CA -1.443 60.909 62.300 0.086 0.000 0.910 29 V CB 1.254 33.146 31.823 0.115 0.000 1.150 29 V HN -0.120 nan 8.190 nan 0.000 0.481 30 P HA -0.131 nan 4.420 nan 0.000 0.218 30 P C 1.399 178.722 177.300 0.039 0.000 1.149 30 P CA 1.307 64.437 63.100 0.051 0.000 0.817 30 P CB 0.645 32.362 31.700 0.029 0.000 0.785 31 K N -0.364 120.040 120.400 0.006 0.000 2.062 31 K HA -0.045 4.275 4.320 -0.000 0.000 0.205 31 K C 1.959 178.573 176.600 0.023 0.000 1.051 31 K CA 1.522 57.783 56.287 -0.043 0.000 0.941 31 K CB -0.338 32.041 32.500 -0.202 0.000 0.719 31 K HN -0.020 nan 8.250 nan 0.000 0.440 32 T N 0.772 115.371 114.554 0.075 0.000 2.777 32 T HA -0.083 4.267 4.350 -0.000 0.000 0.266 32 T C 1.858 176.516 174.700 -0.071 0.000 1.040 32 T CA 1.244 63.390 62.100 0.076 0.000 1.141 32 T CB -0.226 68.669 68.868 0.045 0.000 0.868 32 T HN 0.364 nan 8.240 nan 0.000 0.444 33 A N 1.510 124.355 122.820 0.042 0.000 1.902 33 A HA -0.106 4.213 4.320 -0.000 0.000 0.217 33 A C 2.212 179.862 177.584 0.111 0.000 1.181 33 A CA 1.941 54.054 52.037 0.126 0.000 0.623 33 A CB -0.564 18.527 19.000 0.151 0.000 0.818 33 A HN 0.471 nan 8.150 nan 0.000 0.443 34 E N 0.764 121.006 120.200 0.071 0.000 2.077 34 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 34 E C 1.788 178.368 176.600 -0.033 0.000 0.989 34 E CA 1.708 58.131 56.400 0.037 0.000 0.800 34 E CB -0.449 29.286 29.700 0.058 0.000 0.746 34 E HN 0.620 nan 8.360 nan 0.000 0.452 35 N N -0.641 118.027 118.700 -0.055 0.000 2.043 35 N HA -0.202 4.538 4.740 -0.000 0.000 0.193 35 N C 1.662 177.137 175.510 -0.059 0.000 1.037 35 N CA 1.735 54.678 53.050 -0.179 0.000 0.851 35 N CB -0.648 37.744 38.487 -0.159 0.000 1.027 35 N HN 0.271 nan 8.380 nan 0.000 0.422 36 F N 1.377 121.274 119.950 -0.089 0.000 2.126 36 F HA -0.078 4.448 4.527 -0.000 0.000 0.299 36 F C 2.616 178.422 175.800 0.010 0.000 1.096 36 F CA 1.418 59.439 58.000 0.034 0.000 1.255 36 F CB -0.307 38.736 39.000 0.072 0.000 0.997 36 F HN 0.044 nan 8.300 nan 0.000 0.479 37 R N 0.335 120.914 120.500 0.132 0.000 2.070 37 R HA -0.182 4.158 4.340 -0.000 0.000 0.233 37 R C 2.333 178.552 176.300 -0.136 0.000 1.137 37 R CA 1.525 57.636 56.100 0.019 0.000 0.945 37 R CB -0.782 29.546 30.300 0.048 0.000 0.845 37 R HN 0.370 nan 8.270 nan 0.000 0.430 38 A N 0.891 123.601 122.820 -0.184 0.000 1.969 38 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 38 A C 2.210 179.550 177.584 -0.405 0.000 1.169 38 A CA 1.005 52.876 52.037 -0.276 0.000 0.635 38 A CB -0.387 18.434 19.000 -0.299 0.000 0.810 38 A HN 0.345 nan 8.150 nan 0.000 0.445 39 L N -0.550 120.381 121.223 -0.487 0.000 2.217 39 L HA -0.094 4.246 4.340 -0.000 0.000 0.211 39 L C 2.595 179.037 176.870 -0.714 0.000 1.107 39 L CA 1.108 55.489 54.840 -0.764 0.000 0.783 39 L CB -0.208 41.183 42.059 -1.113 0.000 0.919 39 L HN 0.289 nan 8.230 nan 0.000 0.442 40 S N -0.943 114.485 115.700 -0.453 0.000 2.414 40 S HA -0.120 4.350 4.470 -0.000 0.000 0.227 40 S C 2.078 176.538 174.600 -0.235 0.000 1.022 40 S CA 1.569 59.632 58.200 -0.229 0.000 0.958 40 S CB -0.148 62.958 63.200 -0.156 0.000 0.797 40 S HN 0.622 nan 8.310 nan 0.000 0.493 41 T N -1.368 113.044 114.554 -0.238 0.000 3.014 41 T HA 0.285 4.635 4.350 -0.000 0.000 0.263 41 T C 1.637 176.199 174.700 -0.230 0.000 1.078 41 T CA 1.023 63.007 62.100 -0.194 0.000 1.135 41 T CB -0.349 68.430 68.868 -0.148 0.000 0.895 41 T HN 0.538 nan 8.240 nan 0.000 0.480 42 G N 2.405 111.009 108.800 -0.328 0.000 2.153 42 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.252 42 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.252 42 G C 0.661 175.345 174.900 -0.361 0.000 0.994 42 G CA 0.655 45.528 45.100 -0.378 0.000 0.698 42 G HN 0.809 nan 8.290 nan 0.000 0.521 43 E N -0.371 119.636 120.200 -0.322 0.000 2.267 43 E HA -0.131 4.219 4.350 -0.000 0.000 0.197 43 E C 1.749 178.152 176.600 -0.328 0.000 0.998 43 E CA 1.115 57.354 56.400 -0.267 0.000 0.830 43 E CB -0.124 29.453 29.700 -0.205 0.000 0.751 43 E HN 0.312 nan 8.360 nan 0.000 0.491 44 K N -0.063 120.023 120.400 -0.523 0.000 2.426 44 K HA 0.112 4.431 4.320 -0.000 0.000 0.193 44 K C 1.291 177.522 176.600 -0.615 0.000 1.028 44 K CA 0.740 56.645 56.287 -0.637 0.000 1.047 44 K CB 0.567 32.469 32.500 -0.997 0.000 0.821 44 K HN 0.403 nan 8.250 nan 0.000 0.513 45 G N 0.950 109.446 108.800 -0.508 0.000 2.179 45 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.220 45 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.220 45 G C -0.017 174.808 174.900 -0.124 0.000 0.990 45 G CA 0.093 45.053 45.100 -0.233 0.000 0.646 45 G HN 0.314 nan 8.290 nan 0.000 0.517 46 F N -2.307 117.499 119.950 -0.241 0.000 2.713 46 F HA 0.846 5.373 4.527 -0.000 0.000 0.311 46 F C 0.423 175.815 175.800 -0.680 0.000 1.141 46 F CA -0.529 57.249 58.000 -0.371 0.000 0.939 46 F CB 1.045 39.910 39.000 -0.224 0.000 1.325 46 F HN 1.256 nan 8.300 nan 0.000 0.453 47 G N 0.076 108.322 108.800 -0.924 0.000 2.350 47 G HA2 0.123 4.082 3.960 -0.000 0.000 0.276 47 G HA3 0.123 4.082 3.960 -0.000 0.000 0.276 47 G C -1.318 173.043 174.900 -0.899 0.000 1.313 47 G CA -0.456 43.920 45.100 -1.205 0.000 0.903 47 G HN 0.663 nan 8.290 nan 0.000 0.490 48 Y N 0.724 120.759 120.300 -0.442 0.000 2.457 48 Y HA 0.257 4.807 4.550 -0.000 0.000 0.292 48 Y C 1.982 177.741 175.900 -0.234 0.000 1.125 48 Y CA 0.668 58.610 58.100 -0.263 0.000 1.254 48 Y CB -0.016 38.248 38.460 -0.326 0.000 1.012 48 Y HN 0.331 nan 8.280 nan 0.000 0.555 49 K N 0.568 120.908 120.400 -0.100 0.000 2.453 49 K HA 0.139 4.459 4.320 -0.000 0.000 0.280 49 K C 1.100 177.686 176.600 -0.023 0.000 1.045 49 K CA 1.088 57.327 56.287 -0.079 0.000 1.059 49 K CB -0.321 32.125 32.500 -0.089 0.000 0.901 49 K HN 0.564 nan 8.250 nan 0.000 0.475 50 G N 2.340 111.137 108.800 -0.005 0.000 2.195 50 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.246 50 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.246 50 G C 0.113 175.052 174.900 0.066 0.000 0.984 50 G CA 0.402 45.519 45.100 0.028 0.000 0.633 50 G HN 0.800 nan 8.290 nan 0.000 0.525 51 S N -0.493 115.258 115.700 0.085 0.000 2.655 51 S HA 0.708 5.178 4.470 -0.000 0.000 0.265 51 S C 0.790 175.429 174.600 0.065 0.000 1.240 51 S CA 0.171 58.460 58.200 0.148 0.000 0.986 51 S CB 1.712 65.029 63.200 0.195 0.000 0.985 51 S HN 1.876 nan 8.310 nan 0.000 0.562 52 C N -0.894 118.457 119.300 0.084 0.000 2.913 52 C HA 0.838 5.298 4.460 -0.000 0.000 0.322 52 C C -0.830 174.151 174.990 -0.014 0.000 1.292 52 C CA -1.335 57.733 59.018 0.084 0.000 1.649 52 C CB -0.203 27.613 27.740 0.128 0.000 2.139 52 C HN 0.724 nan 8.230 nan 0.000 0.475 53 F N 2.455 122.434 119.950 0.049 0.000 2.375 53 F HA 0.334 4.861 4.527 -0.000 0.000 0.362 53 F C 1.974 177.771 175.800 -0.005 0.000 1.129 53 F CA -0.129 57.863 58.000 -0.013 0.000 1.154 53 F CB 0.334 39.332 39.000 -0.004 0.000 1.205 53 F HN 0.802 nan 8.300 nan 0.000 0.513 54 H N 2.029 121.152 119.070 0.088 0.000 2.551 54 H HA 0.210 4.765 4.556 -0.000 0.000 0.266 54 H C 0.307 175.681 175.328 0.077 0.000 0.964 54 H CA 0.102 56.193 56.048 0.072 0.000 1.180 54 H CB 0.432 30.214 29.762 0.032 0.000 1.408 54 H HN 0.491 nan 8.280 nan 0.000 0.563 55 R N 0.937 121.238 120.500 -0.332 0.000 2.539 55 R HA 0.463 4.803 4.340 -0.000 0.000 0.295 55 R C -1.794 174.449 176.300 -0.095 0.000 1.138 55 R CA -0.344 55.642 56.100 -0.191 0.000 0.936 55 R CB 1.047 31.174 30.300 -0.289 0.000 1.182 55 R HN 0.110 nan 8.270 nan 0.000 0.459 56 I N 6.246 126.817 120.570 0.001 0.000 2.447 56 I HA 0.400 4.570 4.170 -0.000 0.000 0.287 56 I C -0.568 175.579 176.117 0.051 0.000 1.023 56 I CA -0.803 60.510 61.300 0.023 0.000 1.083 56 I CB 2.150 40.182 38.000 0.052 0.000 1.245 56 I HN 0.508 nan 8.210 nan 0.000 0.434 57 I N 8.124 128.733 120.570 0.064 0.000 2.420 57 I HA 0.331 4.501 4.170 -0.000 0.000 0.282 57 I C -2.414 173.790 176.117 0.146 0.000 1.019 57 I CA -1.972 59.409 61.300 0.135 0.000 1.130 57 I CB 1.723 39.884 38.000 0.268 0.000 1.262 57 I HN 0.200 nan 8.210 nan 0.000 0.454 58 P HA 0.075 nan 4.420 nan 0.000 0.265 58 P C 0.946 178.320 177.300 0.124 0.000 1.193 58 P CA 0.725 63.876 63.100 0.084 0.000 0.765 58 P CB 0.669 32.396 31.700 0.044 0.000 0.823 59 G N 1.436 110.313 108.800 0.129 0.000 2.199 59 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.254 59 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.254 59 G C 0.326 175.396 174.900 0.283 0.000 0.982 59 G CA 0.258 45.453 45.100 0.159 0.000 0.632 59 G HN 0.511 nan 8.290 nan 0.000 0.529 60 F N 0.695 120.703 119.950 0.098 0.000 2.294 60 F HA 0.761 5.288 4.527 -0.000 0.000 0.241 60 F C 0.562 176.435 175.800 0.123 0.000 1.009 60 F CA 1.452 59.532 58.000 0.134 0.000 1.165 60 F CB 0.155 39.226 39.000 0.119 0.000 1.445 60 F HN 0.516 nan 8.300 nan 0.000 0.632 61 M N -0.372 119.105 119.600 -0.205 0.000 2.895 61 M HA 0.471 4.951 4.480 -0.000 0.000 0.271 61 M C -1.966 174.255 176.300 -0.132 0.000 1.174 61 M CA -1.162 53.989 55.300 -0.249 0.000 0.816 61 M CB 1.566 33.867 32.600 -0.499 0.000 1.647 61 M HN -0.026 nan 8.290 nan 0.000 0.506 62 C N 1.520 120.820 119.300 0.001 0.000 2.281 62 C HA 0.740 5.200 4.460 -0.000 0.000 0.325 62 C C -0.445 174.675 174.990 0.216 0.000 1.282 62 C CA -0.353 58.702 59.018 0.061 0.000 1.640 62 C CB 0.708 28.414 27.740 -0.057 0.000 2.288 62 C HN 0.839 nan 8.230 nan 0.000 0.507 63 Q N 1.965 121.822 119.800 0.095 0.000 2.307 63 Q HA 0.633 4.973 4.340 -0.000 0.000 0.262 63 Q C 0.010 175.835 176.000 -0.292 0.000 0.961 63 Q CA 0.004 55.750 55.803 -0.094 0.000 0.882 63 Q CB 1.496 30.078 28.738 -0.260 0.000 1.264 63 Q HN 0.997 nan 8.270 nan 0.000 0.446 64 G N 0.408 108.753 108.800 -0.759 0.000 3.021 64 G HA2 0.610 4.570 3.960 -0.000 0.000 0.290 64 G HA3 0.610 4.570 3.960 -0.000 0.000 0.290 64 G C 0.173 174.475 174.900 -0.997 0.000 1.291 64 G CA -0.185 44.276 45.100 -1.064 0.000 0.834 64 G HN 0.980 nan 8.290 nan 0.000 0.564 65 G N -0.767 107.661 108.800 -0.620 0.000 2.194 65 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.236 65 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.236 65 G C 0.238 175.261 174.900 0.205 0.000 0.987 65 G CA 0.665 45.764 45.100 -0.001 0.000 0.635 65 G HN 0.918 nan 8.290 nan 0.000 0.520 66 D N 1.127 121.521 120.400 -0.011 0.000 2.551 66 D HA 0.397 5.037 4.640 -0.000 0.000 0.223 66 D C 1.566 177.722 176.300 -0.239 0.000 1.144 66 D CA -0.760 53.127 54.000 -0.188 0.000 1.025 66 D CB -0.868 39.752 40.800 -0.299 0.000 1.085 66 D HN 0.393 nan 8.370 nan 0.000 0.506 67 F N 0.484 120.378 119.950 -0.095 0.000 2.780 67 F HA 0.103 4.630 4.527 -0.000 0.000 0.299 67 F C 1.810 177.423 175.800 -0.312 0.000 1.146 67 F CA 0.550 58.476 58.000 -0.124 0.000 1.428 67 F CB -0.590 38.434 39.000 0.039 0.000 1.115 67 F HN 0.147 nan 8.300 nan 0.000 0.583 68 T N -3.328 110.847 114.554 -0.631 0.000 3.023 68 T HA 0.260 4.610 4.350 -0.000 0.000 0.249 68 T C 1.723 176.130 174.700 -0.489 0.000 1.050 68 T CA -0.014 61.818 62.100 -0.447 0.000 1.088 68 T CB 0.073 68.696 68.868 -0.409 0.000 0.946 68 T HN 0.211 nan 8.240 nan 0.000 0.480 69 R N -0.188 119.947 120.500 -0.609 0.000 2.513 69 R HA 0.201 4.541 4.340 -0.000 0.000 0.245 69 R C 0.104 176.241 176.300 -0.273 0.000 0.908 69 R CA 0.368 56.253 56.100 -0.358 0.000 1.023 69 R CB -0.003 30.154 30.300 -0.238 0.000 1.338 69 R HN 0.575 nan 8.270 nan 0.000 0.575 70 H N 0.763 119.747 119.070 -0.143 0.000 2.958 70 H HA -0.148 4.407 4.556 -0.000 0.000 0.274 70 H C -0.020 175.194 175.328 -0.190 0.000 1.184 70 H CA 1.361 57.339 56.048 -0.116 0.000 1.143 70 H CB -1.796 27.944 29.762 -0.036 0.000 1.297 70 H HN 0.429 nan 8.280 nan 0.000 0.356 71 N N -1.637 116.870 118.700 -0.322 0.000 1.986 71 N HA 0.233 4.973 4.740 -0.000 0.000 0.227 71 N C 1.370 176.518 175.510 -0.604 0.000 1.387 71 N CA 0.813 53.651 53.050 -0.352 0.000 0.810 71 N CB 0.659 39.079 38.487 -0.111 0.000 1.140 71 N HN 0.397 nan 8.380 nan 0.000 0.504 72 G N -0.027 108.272 108.800 -0.834 0.000 2.195 72 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.224 72 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.224 72 G C 0.821 175.600 174.900 -0.201 0.000 0.990 72 G CA 0.629 45.449 45.100 -0.468 0.000 0.639 72 G HN 0.751 nan 8.290 nan 0.000 0.514 73 T N -1.484 112.947 114.554 -0.205 0.000 3.086 73 T HA 0.579 4.929 4.350 -0.000 0.000 0.250 73 T C 1.284 175.888 174.700 -0.159 0.000 1.074 73 T CA 1.205 63.223 62.100 -0.136 0.000 0.988 73 T CB 1.005 69.809 68.868 -0.106 0.000 0.988 73 T HN 1.408 nan 8.240 nan 0.000 0.530 74 G N -0.394 108.272 108.800 -0.224 0.000 3.257 74 G HA2 0.672 4.632 3.960 -0.000 0.000 0.205 74 G HA3 0.672 4.632 3.960 -0.000 0.000 0.205 74 G C 0.150 174.854 174.900 -0.326 0.000 1.234 74 G CA -0.429 44.506 45.100 -0.274 0.000 0.918 74 G HN 1.047 nan 8.290 nan 0.000 0.602 75 G N -1.041 107.440 108.800 -0.531 0.000 2.746 75 G HA2 0.418 4.377 3.960 -0.000 0.000 0.685 75 G HA3 0.418 4.377 3.960 -0.000 0.000 0.685 75 G C -0.518 174.114 174.900 -0.446 0.000 1.350 75 G CA 0.244 44.902 45.100 -0.737 0.000 0.837 75 G HN 1.516 nan 8.290 nan 0.000 0.564 76 K N -1.552 118.645 120.400 -0.338 0.000 2.568 76 K HA 0.771 5.091 4.320 -0.000 0.000 0.273 76 K C 0.073 176.764 176.600 0.151 0.000 0.951 76 K CA -0.316 55.925 56.287 -0.077 0.000 0.854 76 K CB 1.433 33.822 32.500 -0.186 0.000 1.424 76 K HN 1.625 nan 8.250 nan 0.000 0.427 77 S N 0.588 116.405 115.700 0.196 0.000 2.681 77 S HA 0.260 4.730 4.470 -0.000 0.000 0.270 77 S C 1.398 176.053 174.600 0.092 0.000 1.209 77 S CA -0.637 57.688 58.200 0.209 0.000 0.988 77 S CB 0.188 63.620 63.200 0.386 0.000 1.006 77 S HN 0.809 nan 8.310 nan 0.000 0.558 78 I N -2.062 118.394 120.570 -0.191 0.000 3.176 78 I HA 0.099 4.269 4.170 -0.000 0.000 0.275 78 I C 0.557 176.486 176.117 -0.312 0.000 1.298 78 I CA 0.670 61.823 61.300 -0.245 0.000 1.445 78 I CB -0.524 37.157 38.000 -0.531 0.000 1.075 78 I HN 0.580 nan 8.210 nan 0.000 0.482 79 Y N 2.110 122.403 120.300 -0.011 0.000 2.458 79 Y HA 0.618 5.168 4.550 -0.000 0.000 0.256 79 Y C 1.308 177.228 175.900 0.033 0.000 1.159 79 Y CA -0.191 57.888 58.100 -0.034 0.000 1.261 79 Y CB 0.068 38.441 38.460 -0.146 0.000 1.119 79 Y HN 0.353 nan 8.280 nan 0.000 0.524 80 G N 0.495 109.390 108.800 0.159 0.000 2.334 80 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.315 80 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.315 80 G C 0.332 175.298 174.900 0.111 0.000 1.284 80 G CA -0.274 44.895 45.100 0.116 0.000 0.985 80 G HN 0.201 nan 8.290 nan 0.000 0.504 81 E N -0.034 120.205 120.200 0.066 0.000 2.160 81 E HA -0.004 4.346 4.350 -0.000 0.000 0.195 81 E C 1.023 177.676 176.600 0.088 0.000 0.991 81 E CA 1.489 57.911 56.400 0.037 0.000 0.810 81 E CB -0.183 29.519 29.700 0.003 0.000 0.742 81 E HN 0.758 nan 8.360 nan 0.000 0.466 82 K N 0.005 120.492 120.400 0.145 0.000 2.555 82 K HA 0.470 4.790 4.320 -0.000 0.000 0.279 82 K C -1.287 175.491 176.600 0.296 0.000 0.986 82 K CA -0.993 55.395 56.287 0.167 0.000 0.880 82 K CB 1.666 34.198 32.500 0.054 0.000 1.474 82 K HN 0.076 nan 8.250 nan 0.000 0.433 83 F N -1.414 118.582 119.950 0.077 0.000 2.643 83 F HA 0.483 5.010 4.527 -0.000 0.000 0.314 83 F C -0.545 175.263 175.800 0.014 0.000 1.096 83 F CA -1.120 56.907 58.000 0.045 0.000 0.953 83 F CB 0.985 40.025 39.000 0.066 0.000 1.345 83 F HN 0.595 nan 8.300 nan 0.000 0.468 84 E N 0.420 120.664 120.200 0.073 0.000 2.392 84 E HA 0.082 4.432 4.350 -0.000 0.000 0.259 84 E C -1.039 175.481 176.600 -0.134 0.000 1.108 84 E CA -0.311 56.066 56.400 -0.039 0.000 0.916 84 E CB 0.339 30.046 29.700 0.011 0.000 0.989 84 E HN 0.605 nan 8.360 nan 0.000 0.432 85 D N 2.195 122.508 120.400 -0.145 0.000 2.363 85 D HA -0.038 4.602 4.640 -0.000 0.000 0.263 85 D C 0.828 176.979 176.300 -0.249 0.000 1.258 85 D CA 0.253 54.106 54.000 -0.244 0.000 0.907 85 D CB 0.818 41.475 40.800 -0.239 0.000 1.107 85 D HN 0.629 nan 8.370 nan 0.000 0.495 86 E N 2.774 122.858 120.200 -0.193 0.000 2.038 86 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 86 E C 0.158 176.639 176.600 -0.198 0.000 1.000 86 E CA 1.250 57.577 56.400 -0.121 0.000 0.803 86 E CB 0.312 29.993 29.700 -0.032 0.000 0.750 86 E HN 0.669 nan 8.360 nan 0.000 0.448 87 N N -3.199 115.296 118.700 -0.341 0.000 3.227 87 N HA 0.107 4.847 4.740 -0.000 0.000 0.241 87 N C -1.368 173.808 175.510 -0.557 0.000 1.480 87 N CA -0.656 52.184 53.050 -0.350 0.000 0.886 87 N CB -0.015 38.405 38.487 -0.112 0.000 1.406 87 N HN -0.057 nan 8.380 nan 0.000 0.514 88 F N -0.061 119.916 119.950 0.046 0.000 2.881 88 F HA 0.537 5.063 4.527 -0.000 0.000 0.343 88 F C 1.114 176.934 175.800 0.035 0.000 1.233 88 F CA -0.706 57.325 58.000 0.052 0.000 1.262 88 F CB -0.275 38.762 39.000 0.061 0.000 0.980 88 F HN 0.431 nan 8.300 nan 0.000 0.506 89 I N -0.161 120.476 120.570 0.112 0.000 2.208 89 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 89 I C 0.889 177.035 176.117 0.047 0.000 1.097 89 I CA 1.319 62.657 61.300 0.065 0.000 1.363 89 I CB -0.131 37.880 38.000 0.018 0.000 1.051 89 I HN 0.006 nan 8.210 nan 0.000 0.413 90 L N 1.538 122.784 121.223 0.039 0.000 2.334 90 L HA 0.289 4.628 4.340 -0.000 0.000 0.277 90 L C -0.054 176.818 176.870 0.003 0.000 1.075 90 L CA -0.543 54.290 54.840 -0.012 0.000 0.804 90 L CB 0.720 42.755 42.059 -0.039 0.000 1.174 90 L HN -0.013 nan 8.230 nan 0.000 0.438 91 K N 0.654 121.039 120.400 -0.025 0.000 2.185 91 K HA 0.390 4.710 4.320 -0.000 0.000 0.240 91 K C -0.758 175.795 176.600 -0.078 0.000 0.983 91 K CA -0.968 55.322 56.287 0.006 0.000 0.873 91 K CB 1.039 33.574 32.500 0.057 0.000 1.118 91 K HN 0.382 nan 8.250 nan 0.000 0.441 92 H N 0.825 119.906 119.070 0.020 0.000 3.109 92 H HA 0.061 4.617 4.556 -0.000 0.000 0.266 92 H C 0.894 176.213 175.328 -0.015 0.000 1.334 92 H CA 0.104 56.147 56.048 -0.008 0.000 1.456 92 H CB -0.169 29.570 29.762 -0.040 0.000 1.587 92 H HN 0.606 nan 8.280 nan 0.000 0.500 93 T N -0.624 113.964 114.554 0.057 0.000 3.051 93 T HA 0.340 4.690 4.350 -0.000 0.000 0.255 93 T C 1.142 175.870 174.700 0.048 0.000 1.085 93 T CA 0.316 62.442 62.100 0.043 0.000 1.109 93 T CB 0.536 69.412 68.868 0.015 0.000 0.921 93 T HN 0.618 nan 8.240 nan 0.000 0.488 94 G N 1.009 109.840 108.800 0.053 0.000 2.340 94 G HA2 0.494 4.454 3.960 -0.000 0.000 0.299 94 G HA3 0.494 4.454 3.960 -0.000 0.000 0.299 94 G C -3.339 171.594 174.900 0.057 0.000 1.291 94 G CA -1.138 43.995 45.100 0.055 0.000 0.841 94 G HN -0.040 nan 8.290 nan 0.000 0.500 95 P HA 0.340 nan 4.420 nan 0.000 0.266 95 P C 1.029 178.347 177.300 0.030 0.000 1.195 95 P CA 2.037 65.168 63.100 0.051 0.000 0.768 95 P CB 0.938 32.664 31.700 0.044 0.000 0.838 96 G N 2.134 110.949 108.800 0.026 0.000 2.217 96 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.246 96 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.246 96 G C 0.256 175.139 174.900 -0.028 0.000 0.990 96 G CA -0.496 44.608 45.100 0.006 0.000 0.627 96 G HN 0.476 nan 8.290 nan 0.000 0.522 97 I N 1.310 121.856 120.570 -0.041 0.000 2.683 97 I HA 0.242 4.412 4.170 -0.000 0.000 0.286 97 I C 0.499 176.450 176.117 -0.276 0.000 1.175 97 I CA -0.122 61.101 61.300 -0.128 0.000 1.429 97 I CB 0.938 38.885 38.000 -0.088 0.000 1.371 97 I HN 0.175 nan 8.210 nan 0.000 0.569 98 L N 7.006 127.929 121.223 -0.501 0.000 2.296 98 L HA 0.455 4.795 4.340 -0.000 0.000 0.286 98 L C -0.114 176.141 176.870 -1.024 0.000 1.023 98 L CA 0.402 54.739 54.840 -0.838 0.000 0.812 98 L CB 1.412 42.730 42.059 -1.234 0.000 1.223 98 L HN 0.647 nan 8.230 nan 0.000 0.421 99 S N 4.895 120.082 115.700 -0.856 0.000 2.564 99 S HA 0.689 5.158 4.470 -0.000 0.000 0.274 99 S C -0.884 173.710 174.600 -0.011 0.000 1.124 99 S CA -0.832 57.075 58.200 -0.488 0.000 0.869 99 S CB 1.119 63.877 63.200 -0.736 0.000 1.105 99 S HN 0.512 nan 8.310 nan 0.000 0.472 100 M N 3.254 123.113 119.600 0.432 0.000 2.185 100 M HA 0.414 4.894 4.480 -0.000 0.000 0.357 100 M C 0.534 177.248 176.300 0.690 0.000 1.260 100 M CA -0.339 55.259 55.300 0.497 0.000 1.124 100 M CB 0.377 33.147 32.600 0.283 0.000 1.600 100 M HN 0.804 nan 8.290 nan 0.000 0.467 101 A N 4.661 127.854 122.820 0.621 0.000 2.332 101 A HA 0.611 4.931 4.320 -0.000 0.000 0.258 101 A C 0.151 177.964 177.584 0.383 0.000 1.087 101 A CA -0.338 52.021 52.037 0.537 0.000 0.802 101 A CB 0.220 19.427 19.000 0.344 0.000 1.042 101 A HN 0.967 nan 8.150 nan 0.000 0.489 102 N N -1.801 117.103 118.700 0.341 0.000 3.039 102 N HA 0.593 5.333 4.740 -0.000 0.000 0.257 102 N C -0.809 174.776 175.510 0.126 0.000 1.497 102 N CA -0.092 53.054 53.050 0.160 0.000 0.861 102 N CB 1.266 39.791 38.487 0.063 0.000 1.479 102 N HN 0.711 nan 8.380 nan 0.000 0.547 103 A N -0.799 122.057 122.820 0.060 0.000 2.855 103 A HA 0.803 5.123 4.320 -0.000 0.000 0.301 103 A C 0.679 178.279 177.584 0.025 0.000 1.076 103 A CA 0.169 52.234 52.037 0.048 0.000 1.004 103 A CB -1.333 17.685 19.000 0.030 0.000 1.152 103 A HN 1.649 nan 8.150 nan 0.000 0.531 104 G N -0.037 108.771 108.800 0.013 0.000 2.434 104 G HA2 0.100 4.060 3.960 -0.000 0.000 0.671 104 G HA3 0.100 4.060 3.960 -0.000 0.000 0.671 104 G C -3.423 171.469 174.900 -0.013 0.000 1.280 104 G CA -0.848 44.249 45.100 -0.003 0.000 0.975 104 G HN 0.146 nan 8.290 nan 0.000 0.510 105 P HA 0.217 nan 4.420 nan 0.000 0.264 105 P C 0.147 177.451 177.300 0.007 0.000 1.193 105 P CA 0.497 63.612 63.100 0.024 0.000 0.763 105 P CB 0.166 31.887 31.700 0.035 0.000 0.810 106 N N 0.420 119.116 118.700 -0.007 0.000 2.740 106 N HA -0.132 4.608 4.740 -0.000 0.000 0.248 106 N C -0.107 175.363 175.510 -0.067 0.000 1.062 106 N CA 1.541 54.562 53.050 -0.048 0.000 0.704 106 N CB -2.049 36.430 38.487 -0.013 0.000 0.968 106 N HN 0.583 nan 8.380 nan 0.000 0.547 107 T N -4.055 110.448 114.554 -0.086 0.000 3.380 107 T HA 0.151 4.501 4.350 -0.000 0.000 0.289 107 T C 0.203 174.835 174.700 -0.113 0.000 1.012 107 T CA -0.628 61.430 62.100 -0.069 0.000 0.944 107 T CB 0.353 69.207 68.868 -0.023 0.000 1.172 107 T HN 0.048 nan 8.240 nan 0.000 0.502 108 N N 1.490 120.015 118.700 -0.292 0.000 2.454 108 N HA 0.338 5.078 4.740 -0.000 0.000 0.260 108 N C 0.814 176.193 175.510 -0.217 0.000 1.218 108 N CA 0.568 53.370 53.050 -0.414 0.000 0.904 108 N CB 1.593 39.440 38.487 -1.066 0.000 1.065 108 N HN 0.579 nan 8.380 nan 0.000 0.462 109 G N 0.441 109.266 108.800 0.041 0.000 2.543 109 G HA2 0.045 4.005 3.960 -0.000 0.000 0.202 109 G HA3 0.045 4.005 3.960 -0.000 0.000 0.202 109 G C 0.646 175.741 174.900 0.325 0.000 1.897 109 G CA 0.155 45.370 45.100 0.191 0.000 0.726 109 G HN 0.546 nan 8.290 nan 0.000 0.804 110 S N -0.971 114.901 115.700 0.287 0.000 2.649 110 S HA 0.292 4.762 4.470 -0.000 0.000 0.246 110 S C 0.574 175.532 174.600 0.597 0.000 1.057 110 S CA -0.153 58.338 58.200 0.484 0.000 1.051 110 S CB 0.263 63.774 63.200 0.517 0.000 1.018 110 S HN 0.362 nan 8.310 nan 0.000 0.569 111 Q N 1.268 121.280 119.800 0.354 0.000 2.327 111 Q HA 0.555 4.895 4.340 -0.000 0.000 0.254 111 Q C -0.795 175.444 176.000 0.398 0.000 0.952 111 Q CA -0.180 55.779 55.803 0.259 0.000 0.884 111 Q CB 0.672 29.496 28.738 0.143 0.000 1.224 111 Q HN 0.655 nan 8.270 nan 0.000 0.422 112 F N -0.095 120.039 119.950 0.308 0.000 2.692 112 F HA 0.793 5.320 4.527 -0.000 0.000 0.320 112 F C -1.323 174.690 175.800 0.355 0.000 1.123 112 F CA -1.666 56.540 58.000 0.343 0.000 0.961 112 F CB 1.077 40.303 39.000 0.377 0.000 1.383 112 F HN 0.400 nan 8.300 nan 0.000 0.483 113 F N -0.257 119.889 119.950 0.327 0.000 2.599 113 F HA 0.832 5.359 4.527 -0.000 0.000 0.311 113 F C -1.739 174.199 175.800 0.230 0.000 1.076 113 F CA -2.032 56.069 58.000 0.167 0.000 0.937 113 F CB 1.362 40.322 39.000 -0.066 0.000 1.282 113 F HN 0.451 nan 8.300 nan 0.000 0.460 114 I N 2.708 123.477 120.570 0.331 0.000 2.330 114 I HA 0.346 4.516 4.170 -0.000 0.000 0.289 114 I C -0.569 175.642 176.117 0.156 0.000 1.001 114 I CA -0.627 60.780 61.300 0.178 0.000 1.193 114 I CB 1.184 39.355 38.000 0.284 0.000 1.345 114 I HN 0.680 nan 8.210 nan 0.000 0.461 115 C N 3.780 123.146 119.300 0.109 0.000 2.637 115 C HA 0.207 4.667 4.460 -0.000 0.000 0.418 115 C C 1.772 176.820 174.990 0.098 0.000 1.319 115 C CA -0.282 58.819 59.018 0.139 0.000 1.949 115 C CB 0.133 27.966 27.740 0.155 0.000 2.639 115 C HN 0.876 nan 8.230 nan 0.000 0.594 116 T N -1.269 113.349 114.554 0.107 0.000 3.085 116 T HA 0.537 4.887 4.350 -0.000 0.000 0.264 116 T C 0.086 174.856 174.700 0.116 0.000 1.019 116 T CA 0.362 62.518 62.100 0.094 0.000 0.910 116 T CB 0.087 69.004 68.868 0.080 0.000 1.059 116 T HN 1.038 nan 8.240 nan 0.000 0.542 117 A N 0.806 123.715 122.820 0.148 0.000 2.581 117 A HA 0.684 5.003 4.320 -0.000 0.000 0.290 117 A C -1.167 176.497 177.584 0.133 0.000 1.119 117 A CA -1.153 50.975 52.037 0.152 0.000 0.670 117 A CB 1.062 20.187 19.000 0.209 0.000 1.280 117 A HN 0.218 nan 8.150 nan 0.000 0.425 118 K N 0.977 121.445 120.400 0.113 0.000 2.383 118 K HA 0.326 4.646 4.320 -0.000 0.000 0.286 118 K C -0.170 176.413 176.600 -0.027 0.000 1.051 118 K CA 0.811 57.140 56.287 0.071 0.000 0.974 118 K CB 0.182 32.731 32.500 0.081 0.000 0.968 118 K HN 0.718 nan 8.250 nan 0.000 0.475 119 T N 0.797 115.224 114.554 -0.212 0.000 3.377 119 T HA 0.128 4.478 4.350 -0.000 0.000 0.270 119 T C 0.768 174.937 174.700 -0.885 0.000 1.586 119 T CA -0.712 60.821 62.100 -0.944 0.000 1.487 119 T CB 0.695 69.096 68.868 -0.778 0.000 0.994 119 T HN 0.757 nan 8.240 nan 0.000 0.689 120 E N 0.931 120.899 120.200 -0.387 0.000 2.153 120 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 120 E C 1.318 177.881 176.600 -0.062 0.000 0.988 120 E CA 1.592 57.941 56.400 -0.086 0.000 0.811 120 E CB -0.110 29.643 29.700 0.088 0.000 0.746 120 E HN 0.973 nan 8.360 nan 0.000 0.466 121 W N -0.024 121.270 121.300 -0.011 0.000 2.468 121 W HA -0.043 4.617 4.660 -0.000 0.000 0.262 121 W C 1.213 177.715 176.519 -0.027 0.000 1.241 121 W CA 0.306 57.635 57.345 -0.027 0.000 1.232 121 W CB -0.424 29.004 29.460 -0.054 0.000 1.124 121 W HN -0.044 nan 8.180 nan 0.000 0.597 122 L N 0.956 121.916 121.223 -0.438 0.000 2.567 122 L HA 0.100 4.440 4.340 -0.000 0.000 0.225 122 L C 0.301 177.136 176.870 -0.058 0.000 1.119 122 L CA -0.073 54.600 54.840 -0.279 0.000 0.871 122 L CB -0.835 40.838 42.059 -0.645 0.000 1.036 122 L HN -0.236 nan 8.230 nan 0.000 0.459 123 D N 1.313 121.718 120.400 0.008 0.000 2.493 123 D HA 0.214 4.854 4.640 -0.000 0.000 0.240 123 D C 1.294 177.587 176.300 -0.012 0.000 1.142 123 D CA 1.434 55.538 54.000 0.172 0.000 0.872 123 D CB 1.001 41.882 40.800 0.136 0.000 1.173 123 D HN 0.283 nan 8.370 nan 0.000 0.467 124 G N 2.250 110.953 108.800 -0.162 0.000 2.199 124 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.254 124 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.254 124 G C 1.093 175.276 174.900 -1.196 0.000 0.982 124 G CA 0.370 45.015 45.100 -0.758 0.000 0.632 124 G HN 0.517 nan 8.290 nan 0.000 0.529 125 K N -0.643 119.462 120.400 -0.491 0.000 2.424 125 K HA 0.168 4.488 4.320 -0.000 0.000 0.198 125 K C 0.113 176.649 176.600 -0.107 0.000 1.190 125 K CA 0.033 56.143 56.287 -0.294 0.000 0.935 125 K CB 0.661 33.092 32.500 -0.115 0.000 1.087 125 K HN 0.520 nan 8.250 nan 0.000 0.524 126 H N 0.834 120.142 119.070 0.396 0.000 2.529 126 H HA 0.229 4.785 4.556 -0.000 0.000 0.348 126 H C -0.708 174.995 175.328 0.626 0.000 1.079 126 H CA -0.711 55.669 56.048 0.554 0.000 1.198 126 H CB 2.316 32.443 29.762 0.608 0.000 1.521 126 H HN -0.245 nan 8.280 nan 0.000 0.514 127 V N 4.601 124.826 119.914 0.518 0.000 2.415 127 V HA -0.018 4.102 4.120 -0.000 0.000 0.267 127 V C 0.668 176.932 176.094 0.283 0.000 1.042 127 V CA -0.300 62.167 62.300 0.279 0.000 1.000 127 V CB 0.526 32.372 31.823 0.037 0.000 1.015 127 V HN 0.420 nan 8.190 nan 0.000 0.478 128 V N 7.169 127.166 119.914 0.139 0.000 2.530 128 V HA 0.244 4.364 4.120 -0.000 0.000 0.282 128 V C 0.540 176.730 176.094 0.161 0.000 1.048 128 V CA 0.290 62.578 62.300 -0.021 0.000 0.997 128 V CB 0.747 32.440 31.823 -0.217 0.000 0.987 128 V HN 0.952 nan 8.190 nan 0.000 0.477 129 F N 1.726 121.634 119.950 -0.069 0.000 2.974 129 F HA 0.777 5.304 4.527 -0.000 0.000 0.357 129 F C 0.394 176.034 175.800 -0.267 0.000 1.114 129 F CA 0.099 58.069 58.000 -0.051 0.000 1.099 129 F CB 0.110 39.055 39.000 -0.092 0.000 1.205 129 F HN 0.596 nan 8.300 nan 0.000 0.535 130 G N 0.602 108.857 108.800 -0.908 0.000 2.548 130 G HA2 0.539 4.499 3.960 -0.000 0.000 0.301 130 G HA3 0.539 4.499 3.960 -0.000 0.000 0.301 130 G C -2.281 172.080 174.900 -0.898 0.000 1.349 130 G CA -0.999 43.334 45.100 -1.278 0.000 0.792 130 G HN 0.222 nan 8.290 nan 0.000 0.481 131 K N -0.266 119.707 120.400 -0.711 0.000 2.557 131 K HA 0.482 4.802 4.320 -0.000 0.000 0.261 131 K C -0.735 175.796 176.600 -0.114 0.000 0.932 131 K CA -0.688 55.441 56.287 -0.263 0.000 0.829 131 K CB 2.730 35.209 32.500 -0.036 0.000 1.358 131 K HN 0.401 nan 8.250 nan 0.000 0.430 132 V N 4.850 124.738 119.914 -0.042 0.000 2.509 132 V HA -0.082 4.038 4.120 -0.000 0.000 0.297 132 V C 1.371 177.371 176.094 -0.157 0.000 1.014 132 V CA 0.878 63.076 62.300 -0.170 0.000 1.127 132 V CB 0.895 32.623 31.823 -0.159 0.000 0.925 132 V HN 0.818 nan 8.190 nan 0.000 0.480 133 K N 3.314 123.589 120.400 -0.208 0.000 2.108 133 K HA 0.169 4.489 4.320 -0.000 0.000 0.204 133 K C 0.575 177.100 176.600 -0.125 0.000 1.036 133 K CA 0.604 56.815 56.287 -0.127 0.000 0.965 133 K CB 0.359 32.795 32.500 -0.107 0.000 0.804 133 K HN 0.789 nan 8.250 nan 0.000 0.454 134 E N -1.999 118.099 120.200 -0.169 0.000 2.312 134 E HA 0.377 4.727 4.350 -0.000 0.000 0.267 134 E C -0.854 175.646 176.600 -0.166 0.000 0.894 134 E CA -0.067 56.254 56.400 -0.132 0.000 0.773 134 E CB 2.072 31.714 29.700 -0.097 0.000 1.241 134 E HN 0.388 nan 8.360 nan 0.000 0.432 135 G N 1.655 110.389 108.800 -0.110 0.000 2.132 135 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.228 135 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.228 135 G C 0.652 175.498 174.900 -0.091 0.000 1.000 135 G CA 0.469 45.513 45.100 -0.094 0.000 0.693 135 G HN 0.480 nan 8.290 nan 0.000 0.515 136 M N 1.886 121.436 119.600 -0.083 0.000 2.202 136 M HA -0.063 4.417 4.480 -0.000 0.000 0.262 136 M C 2.457 178.740 176.300 -0.029 0.000 1.063 136 M CA 2.461 57.727 55.300 -0.055 0.000 1.097 136 M CB -0.474 32.101 32.600 -0.041 0.000 1.382 136 M HN 0.590 nan 8.290 nan 0.000 0.413 137 N N 0.387 119.072 118.700 -0.025 0.000 2.223 137 N HA -0.185 4.555 4.740 -0.000 0.000 0.185 137 N C 1.447 176.957 175.510 -0.001 0.000 1.016 137 N CA 1.747 54.790 53.050 -0.011 0.000 0.863 137 N CB -0.807 37.675 38.487 -0.009 0.000 0.983 137 N HN 0.365 nan 8.380 nan 0.000 0.429 138 I N 1.053 121.621 120.570 -0.003 0.000 2.286 138 I HA -0.106 4.063 4.170 -0.000 0.000 0.245 138 I C 2.439 178.564 176.117 0.015 0.000 1.104 138 I CA 0.430 61.740 61.300 0.017 0.000 1.397 138 I CB -1.151 36.862 38.000 0.021 0.000 1.072 138 I HN -0.038 nan 8.210 nan 0.000 0.417 139 V N 1.048 120.959 119.914 -0.006 0.000 2.287 139 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 139 V C 2.462 178.552 176.094 -0.006 0.000 1.053 139 V CA 1.751 64.043 62.300 -0.014 0.000 1.027 139 V CB -0.793 31.027 31.823 -0.004 0.000 0.646 139 V HN 0.386 nan 8.190 nan 0.000 0.447 140 E N 0.140 120.339 120.200 -0.001 0.000 2.118 140 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 140 E C 2.292 178.887 176.600 -0.008 0.000 0.992 140 E CA 1.376 57.774 56.400 -0.003 0.000 0.804 140 E CB -0.354 29.343 29.700 -0.004 0.000 0.741 140 E HN 0.624 nan 8.360 nan 0.000 0.458 141 A N 0.677 123.505 122.820 0.013 0.000 1.873 141 A HA -0.193 4.127 4.320 -0.000 0.000 0.215 141 A C 2.134 179.781 177.584 0.104 0.000 1.186 141 A CA 1.332 53.391 52.037 0.037 0.000 0.616 141 A CB -0.431 18.621 19.000 0.086 0.000 0.823 141 A HN 0.140 nan 8.150 nan 0.000 0.442 142 M N -0.963 118.714 119.600 0.128 0.000 2.082 142 M HA -0.224 4.256 4.480 -0.000 0.000 0.258 142 M C 2.182 178.569 176.300 0.145 0.000 1.069 142 M CA 2.101 57.506 55.300 0.174 0.000 1.102 142 M CB -0.404 32.175 32.600 -0.035 0.000 1.336 142 M HN 0.609 nan 8.290 nan 0.000 0.404 143 E N 0.125 120.343 120.200 0.030 0.000 2.171 143 E HA -0.266 4.084 4.350 -0.000 0.000 0.197 143 E C 1.925 178.512 176.600 -0.022 0.000 0.997 143 E CA 1.344 57.750 56.400 0.009 0.000 0.810 143 E CB 0.070 29.771 29.700 0.001 0.000 0.738 143 E HN 0.268 nan 8.360 nan 0.000 0.467 144 R N -0.800 119.626 120.500 -0.124 0.000 2.193 144 R HA -0.101 4.239 4.340 -0.000 0.000 0.229 144 R C 1.424 177.505 176.300 -0.365 0.000 1.110 144 R CA 1.012 56.937 56.100 -0.293 0.000 0.988 144 R CB -0.145 29.873 30.300 -0.470 0.000 0.871 144 R HN 0.193 nan 8.270 nan 0.000 0.458 145 F N -1.100 118.853 119.950 0.006 0.000 2.797 145 F HA 0.294 4.821 4.527 -0.000 0.000 0.302 145 F C 1.597 177.408 175.800 0.019 0.000 1.130 145 F CA 0.089 58.097 58.000 0.013 0.000 1.387 145 F CB -0.293 38.715 39.000 0.014 0.000 1.107 145 F HN -0.016 nan 8.300 nan 0.000 0.577 146 G N -0.256 108.619 108.800 0.125 0.000 2.535 146 G HA2 0.501 4.460 3.960 -0.000 0.000 0.282 146 G HA3 0.501 4.460 3.960 -0.000 0.000 0.282 146 G C -0.441 174.500 174.900 0.068 0.000 1.350 146 G CA 0.129 45.286 45.100 0.094 0.000 1.039 146 G HN 0.237 nan 8.290 nan 0.000 0.509 147 S N -2.568 113.170 115.700 0.064 0.000 2.643 147 S HA 0.396 4.866 4.470 -0.000 0.000 0.270 147 S C 0.797 175.431 174.600 0.056 0.000 1.166 147 S CA -0.700 57.531 58.200 0.052 0.000 0.815 147 S CB 1.714 64.944 63.200 0.050 0.000 1.139 147 S HN 0.537 nan 8.310 nan 0.000 0.472 148 R N 1.054 121.580 120.500 0.044 0.000 2.103 148 R HA -0.158 4.182 4.340 -0.000 0.000 0.242 148 R C 1.570 177.899 176.300 0.048 0.000 1.142 148 R CA 2.228 58.353 56.100 0.041 0.000 0.960 148 R CB -0.570 29.742 30.300 0.020 0.000 0.858 148 R HN 0.832 nan 8.270 nan 0.000 0.439 149 N N -1.175 117.553 118.700 0.046 0.000 2.398 149 N HA 0.020 4.760 4.740 -0.000 0.000 0.188 149 N C 0.999 176.546 175.510 0.062 0.000 1.122 149 N CA 1.133 54.212 53.050 0.048 0.000 0.866 149 N CB 0.841 39.351 38.487 0.038 0.000 0.970 149 N HN 0.313 nan 8.380 nan 0.000 0.462 150 G N 0.044 108.884 108.800 0.068 0.000 2.279 150 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.223 150 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.223 150 G C -0.065 174.875 174.900 0.066 0.000 1.015 150 G CA 0.118 45.257 45.100 0.065 0.000 0.621 150 G HN 0.616 nan 8.290 nan 0.000 0.506 151 K N 2.537 122.979 120.400 0.070 0.000 2.484 151 K HA 0.320 4.640 4.320 -0.000 0.000 0.280 151 K C 0.575 177.225 176.600 0.084 0.000 1.013 151 K CA 0.976 57.309 56.287 0.076 0.000 1.029 151 K CB 0.055 32.594 32.500 0.066 0.000 0.902 151 K HN 0.514 nan 8.250 nan 0.000 0.481 152 T N 0.591 115.202 114.554 0.095 0.000 2.882 152 T HA 0.127 4.477 4.350 -0.000 0.000 0.287 152 T C 1.215 175.982 174.700 0.111 0.000 0.992 152 T CA -0.418 61.752 62.100 0.117 0.000 1.076 152 T CB 1.419 70.359 68.868 0.119 0.000 0.961 152 T HN 0.544 nan 8.240 nan 0.000 0.490 153 S N 1.308 117.100 115.700 0.153 0.000 2.496 153 S HA 0.188 4.658 4.470 -0.000 0.000 0.224 153 S C 0.481 175.147 174.600 0.111 0.000 0.996 153 S CA -0.085 58.199 58.200 0.140 0.000 0.927 153 S CB -0.307 62.998 63.200 0.175 0.000 0.774 153 S HN 0.744 nan 8.310 nan 0.000 0.524 154 K N 0.796 121.236 120.400 0.066 0.000 2.502 154 K HA 0.367 4.687 4.320 -0.000 0.000 0.257 154 K C -1.323 175.217 176.600 -0.100 0.000 0.938 154 K CA -0.723 55.508 56.287 -0.092 0.000 0.819 154 K CB 2.158 34.447 32.500 -0.352 0.000 1.333 154 K HN -0.001 nan 8.250 nan 0.000 0.434 155 K N 3.196 123.548 120.400 -0.081 0.000 2.412 155 K HA 0.119 4.438 4.320 -0.000 0.000 0.284 155 K C -0.446 176.122 176.600 -0.052 0.000 1.046 155 K CA -0.189 56.078 56.287 -0.033 0.000 0.999 155 K CB 0.338 32.827 32.500 -0.018 0.000 0.941 155 K HN 0.356 nan 8.250 nan 0.000 0.474 156 I N 4.055 124.640 120.570 0.026 0.000 2.321 156 I HA 0.174 4.343 4.170 -0.000 0.000 0.291 156 I C 0.271 176.505 176.117 0.194 0.000 0.998 156 I CA -0.239 61.104 61.300 0.072 0.000 1.227 156 I CB 1.099 39.156 38.000 0.094 0.000 1.368 156 I HN 0.574 nan 8.210 nan 0.000 0.466 157 T N 7.075 121.721 114.554 0.155 0.000 2.876 157 T HA 0.589 4.939 4.350 -0.000 0.000 0.289 157 T C 0.100 174.892 174.700 0.152 0.000 1.014 157 T CA -0.395 61.786 62.100 0.135 0.000 0.986 157 T CB 1.450 70.354 68.868 0.060 0.000 1.021 157 T HN 0.275 nan 8.240 nan 0.000 0.458 158 I N 3.944 124.565 120.570 0.085 0.000 2.243 158 I HA 0.235 4.405 4.170 -0.000 0.000 0.297 158 I C 1.568 177.690 176.117 0.009 0.000 1.161 158 I CA -0.357 60.942 61.300 -0.002 0.000 1.298 158 I CB 0.654 38.482 38.000 -0.288 0.000 1.475 158 I HN 0.789 nan 8.210 nan 0.000 0.561 159 A N 4.036 126.892 122.820 0.060 0.000 1.933 159 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 159 A C 0.827 178.446 177.584 0.058 0.000 1.175 159 A CA 1.483 53.554 52.037 0.057 0.000 0.628 159 A CB -0.090 18.953 19.000 0.071 0.000 0.814 159 A HN 0.630 nan 8.150 nan 0.000 0.444 160 D N -3.239 117.215 120.400 0.089 0.000 2.609 160 D HA 0.534 5.174 4.640 -0.000 0.000 0.239 160 D C -1.217 175.120 176.300 0.061 0.000 1.229 160 D CA 0.217 54.278 54.000 0.102 0.000 0.808 160 D CB 1.982 42.905 40.800 0.205 0.000 1.448 160 D HN 0.558 nan 8.370 nan 0.000 0.433 161 C N 0.310 119.537 119.300 -0.122 0.000 3.307 161 C HA 1.097 5.557 4.460 -0.000 0.000 0.333 161 C C 0.052 174.604 174.990 -0.731 0.000 1.291 161 C CA -0.048 58.669 59.018 -0.503 0.000 1.273 161 C CB 1.158 28.811 27.740 -0.145 0.000 1.580 161 C HN 0.824 nan 8.230 nan 0.000 0.481 162 G N 0.264 108.359 108.800 -1.176 0.000 2.341 162 G HA2 0.512 4.471 3.960 -0.000 0.000 0.299 162 G HA3 0.512 4.471 3.960 -0.000 0.000 0.299 162 G C -2.350 172.414 174.900 -0.227 0.000 1.274 162 G CA -0.438 44.367 45.100 -0.491 0.000 0.853 162 G HN 1.087 nan 8.290 nan 0.000 0.493 163 Q N -0.370 119.473 119.800 0.070 0.000 2.256 163 Q HA 0.626 4.966 4.340 -0.000 0.000 0.257 163 Q C 0.383 176.542 176.000 0.266 0.000 0.936 163 Q CA -0.652 55.241 55.803 0.150 0.000 0.903 163 Q CB 1.574 30.354 28.738 0.070 0.000 1.263 163 Q HN 0.446 nan 8.270 nan 0.000 0.440 164 L N 1.743 123.118 121.223 0.254 0.000 2.200 164 L HA 0.225 4.565 4.340 -0.000 0.000 0.200 164 L C 0.942 177.867 176.870 0.091 0.000 1.072 164 L CA 0.533 55.474 54.840 0.169 0.000 0.787 164 L CB 0.207 42.348 42.059 0.137 0.000 0.957 164 L HN 0.704 nan 8.230 nan 0.000 0.459 165 E N 0.000 120.248 120.200 0.081 0.000 2.725 165 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 165 E CA 0.000 56.431 56.400 0.052 0.000 0.976 165 E CB 0.000 29.722 29.700 0.037 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440