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 2zs1_1_A DATA FIRST_RESID 1 DATA SEQUENCE VcNRLEQILV KTQWAQSYGE AENRAAFSRD LFSELFNIQG SSRALFSGVG DATA SEQUENCE VDDMNSAAFT AHCLRVTGAL NRLISQLDQQ ATINADLAHL AGQHASRNLD DATA SEQUENCE ASNFAAMGQA VMSVVPTHLD CFNQHAWGEc YERIASGISG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.042 176.094 -0.087 0.000 1.182 1 V CA 0.000 62.260 62.300 -0.067 0.000 1.235 1 V CB 0.000 31.777 31.823 -0.077 0.000 1.184 2 c N 4.266 122.806 118.600 -0.100 0.000 3.443 2 c HA -0.105 4.464 4.570 -0.002 0.000 0.300 2 c C 0.679 174.712 174.090 -0.095 0.000 1.072 2 c CA 0.409 56.666 56.329 -0.120 0.000 2.449 2 c CB -2.008 40.416 42.510 -0.143 0.000 1.474 2 c HN 1.742 nan 8.230 nan 0.000 0.523 3 N N 1.897 120.552 118.700 -0.075 0.000 2.347 3 N HA 0.445 5.184 4.740 -0.002 0.000 0.253 3 N C 0.850 176.323 175.510 -0.062 0.000 1.274 3 N CA 0.222 53.239 53.050 -0.055 0.000 0.941 3 N CB 0.372 38.840 38.487 -0.032 0.000 1.200 3 N HN 0.585 nan 8.380 nan 0.000 0.514 4 R N -0.244 120.227 120.500 -0.048 0.000 2.120 4 R HA 0.099 4.438 4.340 -0.002 0.000 0.234 4 R C 1.511 177.783 176.300 -0.046 0.000 1.123 4 R CA 1.373 57.445 56.100 -0.047 0.000 0.975 4 R CB -0.738 29.541 30.300 -0.035 0.000 0.866 4 R HN 0.765 nan 8.270 nan 0.000 0.446 5 L N -0.523 120.678 121.223 -0.038 0.000 2.095 5 L HA -0.019 4.320 4.340 -0.002 0.000 0.204 5 L C 2.085 178.925 176.870 -0.049 0.000 1.080 5 L CA 1.300 56.121 54.840 -0.032 0.000 0.759 5 L CB -0.520 41.529 42.059 -0.017 0.000 0.914 5 L HN 0.233 nan 8.230 nan 0.000 0.439 6 E N 0.308 120.470 120.200 -0.062 0.000 2.118 6 E HA -0.275 4.073 4.350 -0.002 0.000 0.195 6 E C 2.216 178.721 176.600 -0.159 0.000 0.992 6 E CA 1.219 57.557 56.400 -0.103 0.000 0.804 6 E CB -0.113 29.520 29.700 -0.112 0.000 0.741 6 E HN 0.533 nan 8.360 nan 0.000 0.458 7 Q N 0.352 120.068 119.800 -0.140 0.000 2.135 7 Q HA -0.171 4.168 4.340 -0.002 0.000 0.204 7 Q C 2.263 178.189 176.000 -0.125 0.000 0.981 7 Q CA 1.136 56.846 55.803 -0.155 0.000 0.856 7 Q CB -0.151 28.518 28.738 -0.116 0.000 0.902 7 Q HN 0.369 nan 8.270 nan 0.000 0.425 8 I N 0.431 120.954 120.570 -0.079 0.000 2.163 8 I HA -0.312 3.857 4.170 -0.002 0.000 0.243 8 I C 2.133 178.229 176.117 -0.034 0.000 1.085 8 I CA 1.157 62.432 61.300 -0.042 0.000 1.347 8 I CB -0.260 37.727 38.000 -0.021 0.000 1.044 8 I HN 0.220 nan 8.210 nan 0.000 0.408 9 L N -0.228 120.961 121.223 -0.058 0.000 2.056 9 L HA -0.182 4.157 4.340 -0.002 0.000 0.207 9 L C 2.560 179.392 176.870 -0.063 0.000 1.078 9 L CA 1.018 55.840 54.840 -0.029 0.000 0.749 9 L CB -0.538 41.497 42.059 -0.041 0.000 0.901 9 L HN 0.078 nan 8.230 nan 0.000 0.433 10 V N -0.189 119.552 119.914 -0.288 0.000 2.358 10 V HA -0.255 3.864 4.120 -0.002 0.000 0.246 10 V C 2.447 178.432 176.094 -0.182 0.000 1.047 10 V CA 1.640 63.580 62.300 -0.600 0.000 1.035 10 V CB -0.463 30.783 31.823 -0.961 0.000 0.658 10 V HN 0.390 nan 8.190 nan 0.000 0.452 11 K N -0.135 120.209 120.400 -0.094 0.000 2.032 11 K HA -0.171 4.148 4.320 -0.002 0.000 0.209 11 K C 2.224 178.928 176.600 0.174 0.000 1.048 11 K CA 2.020 58.340 56.287 0.054 0.000 0.927 11 K CB -0.490 32.019 32.500 0.014 0.000 0.712 11 K HN 0.457 nan 8.250 nan 0.000 0.441 12 T N 1.238 115.873 114.554 0.135 0.000 2.737 12 T HA -0.157 4.192 4.350 -0.002 0.000 0.265 12 T C 1.853 176.701 174.700 0.247 0.000 1.038 12 T CA 1.279 63.473 62.100 0.158 0.000 1.144 12 T CB -0.120 68.818 68.868 0.116 0.000 0.866 12 T HN 0.286 nan 8.240 nan 0.000 0.434 13 Q N -0.584 119.432 119.800 0.361 0.000 2.172 13 Q HA -0.019 4.320 4.340 -0.002 0.000 0.200 13 Q C 2.075 178.460 176.000 0.641 0.000 0.964 13 Q CA 0.735 56.854 55.803 0.527 0.000 0.855 13 Q CB -0.082 29.125 28.738 0.783 0.000 0.918 13 Q HN 0.648 nan 8.270 nan 0.000 0.444 14 W N 0.860 122.464 121.300 0.507 0.000 2.381 14 W HA -0.146 4.514 4.660 0.000 0.000 0.301 14 W C 1.923 178.591 176.519 0.247 0.000 1.205 14 W CA 1.411 59.011 57.345 0.426 0.000 1.285 14 W CB -0.024 29.635 29.460 0.332 0.000 1.133 14 W HN 0.158 nan 8.180 nan 0.000 0.521 15 A N 0.858 123.842 122.820 0.272 0.000 1.940 15 A HA -0.280 4.038 4.320 -0.002 0.000 0.219 15 A C 1.857 179.437 177.584 -0.007 0.000 1.176 15 A CA 1.978 54.068 52.037 0.087 0.000 0.631 15 A CB -0.971 18.103 19.000 0.123 0.000 0.814 15 A HN 0.553 nan 8.150 nan 0.000 0.446 16 Q N -0.241 119.598 119.800 0.066 0.000 2.378 16 Q HA -0.037 4.302 4.340 -0.002 0.000 0.205 16 Q C 2.095 178.091 176.000 -0.007 0.000 0.954 16 Q CA 1.195 57.023 55.803 0.040 0.000 0.901 16 Q CB 0.033 28.834 28.738 0.106 0.000 0.981 16 Q HN 0.879 nan 8.270 nan 0.000 0.483 17 S N -0.833 114.834 115.700 -0.055 0.000 2.860 17 S HA -0.066 4.403 4.470 -0.002 0.000 0.181 17 S C 1.747 176.013 174.600 -0.558 0.000 0.763 17 S CA -0.083 58.037 58.200 -0.133 0.000 0.829 17 S CB -0.981 62.249 63.200 0.051 0.000 0.793 17 S HN 0.348 nan 8.310 nan 0.000 0.614 18 Y N 3.176 122.782 120.300 -1.156 0.000 2.114 18 Y HA -0.002 4.547 4.550 -0.001 0.000 0.282 18 Y C 2.484 177.802 175.900 -0.971 0.000 1.165 18 Y CA 1.645 58.740 58.100 -1.674 0.000 1.148 18 Y CB -1.084 35.915 38.460 -2.435 0.000 0.972 18 Y HN 0.397 nan 8.280 nan 0.000 0.504 19 G N -0.636 107.779 108.800 -0.642 0.000 2.432 19 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.219 19 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.219 19 G C 1.323 176.006 174.900 -0.362 0.000 1.135 19 G CA 1.042 45.896 45.100 -0.411 0.000 0.767 19 G HN 0.562 nan 8.290 nan 0.000 0.550 20 E N -0.020 119.980 120.200 -0.334 0.000 2.498 20 E HA 0.374 4.723 4.350 -0.002 0.000 0.203 20 E C 0.917 177.369 176.600 -0.247 0.000 1.013 20 E CA -0.383 55.882 56.400 -0.225 0.000 0.927 20 E CB 0.729 30.355 29.700 -0.124 0.000 1.012 20 E HN 0.328 nan 8.360 nan 0.000 0.482 21 A N 2.434 125.012 122.820 -0.402 0.000 2.492 21 A HA -0.018 4.301 4.320 -0.002 0.000 0.254 21 A C 1.338 178.780 177.584 -0.237 0.000 1.091 21 A CA -0.211 51.623 52.037 -0.338 0.000 0.768 21 A CB 0.283 18.942 19.000 -0.569 0.000 1.028 21 A HN 0.144 nan 8.150 nan 0.000 0.498 22 E N 2.299 122.427 120.200 -0.121 0.000 2.152 22 E HA -0.121 4.227 4.350 -0.002 0.000 0.192 22 E C 0.057 176.610 176.600 -0.079 0.000 0.983 22 E CA 0.796 57.144 56.400 -0.087 0.000 0.818 22 E CB -0.086 29.590 29.700 -0.040 0.000 0.758 22 E HN 0.550 nan 8.360 nan 0.000 0.467 23 N N 0.789 119.453 118.700 -0.060 0.000 2.746 23 N HA 0.113 4.852 4.740 -0.002 0.000 0.250 23 N C 0.364 175.856 175.510 -0.029 0.000 1.146 23 N CA -0.265 52.767 53.050 -0.032 0.000 0.828 23 N CB 1.003 39.498 38.487 0.013 0.000 1.158 23 N HN 0.029 nan 8.380 nan 0.000 0.519 24 R N 2.275 122.717 120.500 -0.095 0.000 2.096 24 R HA -0.053 4.286 4.340 -0.002 0.000 0.235 24 R C 1.577 177.909 176.300 0.053 0.000 1.127 24 R CA 1.883 57.917 56.100 -0.110 0.000 0.968 24 R CB 0.072 30.246 30.300 -0.210 0.000 0.861 24 R HN 0.504 nan 8.270 nan 0.000 0.440 25 A N 0.581 123.423 122.820 0.037 0.000 1.902 25 A HA -0.107 4.212 4.320 -0.002 0.000 0.217 25 A C 2.332 179.969 177.584 0.088 0.000 1.181 25 A CA 1.680 53.752 52.037 0.057 0.000 0.623 25 A CB -0.770 18.249 19.000 0.032 0.000 0.818 25 A HN 0.530 nan 8.150 nan 0.000 0.443 26 A N -1.316 121.556 122.820 0.087 0.000 1.898 26 A HA -0.007 4.312 4.320 -0.002 0.000 0.216 26 A C 2.053 179.711 177.584 0.123 0.000 1.181 26 A CA 1.452 53.545 52.037 0.093 0.000 0.620 26 A CB -0.730 18.317 19.000 0.078 0.000 0.819 26 A HN 0.652 nan 8.150 nan 0.000 0.442 27 F N 1.481 121.421 119.950 -0.016 0.000 2.095 27 F HA -0.222 4.303 4.527 -0.003 0.000 0.298 27 F C 2.549 178.364 175.800 0.025 0.000 1.104 27 F CA 2.167 60.142 58.000 -0.041 0.000 1.232 27 F CB -0.159 38.760 39.000 -0.135 0.000 0.987 27 F HN 0.214 nan 8.300 nan 0.000 0.475 28 S N 0.047 115.939 115.700 0.319 0.000 2.368 28 S HA -0.158 4.310 4.470 -0.002 0.000 0.224 28 S C 2.021 176.716 174.600 0.159 0.000 1.029 28 S CA 1.083 59.439 58.200 0.261 0.000 0.988 28 S CB -0.406 62.936 63.200 0.236 0.000 0.838 28 S HN 0.380 nan 8.310 nan 0.000 0.462 29 R N 1.192 121.758 120.500 0.110 0.000 2.096 29 R HA -0.114 4.225 4.340 -0.002 0.000 0.235 29 R C 1.353 177.708 176.300 0.093 0.000 1.127 29 R CA 1.566 57.745 56.100 0.131 0.000 0.968 29 R CB -0.245 30.132 30.300 0.129 0.000 0.861 29 R HN 0.235 nan 8.270 nan 0.000 0.440 30 D N 0.721 121.121 120.400 -0.000 0.000 2.149 30 D HA -0.189 4.450 4.640 -0.002 0.000 0.198 30 D C 1.798 178.000 176.300 -0.163 0.000 0.990 30 D CA 0.823 54.772 54.000 -0.085 0.000 0.839 30 D CB -0.222 40.492 40.800 -0.143 0.000 0.948 30 D HN 0.159 nan 8.370 nan 0.000 0.460 31 L N -0.248 120.852 121.223 -0.206 0.000 2.012 31 L HA -0.165 4.173 4.340 -0.002 0.000 0.210 31 L C 2.015 178.636 176.870 -0.415 0.000 1.073 31 L CA 1.644 56.304 54.840 -0.299 0.000 0.748 31 L CB -0.718 41.194 42.059 -0.245 0.000 0.891 31 L HN -0.064 nan 8.230 nan 0.000 0.431 32 F N -1.272 118.498 119.950 -0.300 0.000 2.259 32 F HA -0.104 4.422 4.527 -0.002 0.000 0.298 32 F C 2.847 178.187 175.800 -0.767 0.000 1.088 32 F CA 1.392 59.050 58.000 -0.570 0.000 1.358 32 F CB -0.710 38.037 39.000 -0.422 0.000 1.040 32 F HN 0.135 nan 8.300 nan 0.000 0.505 33 S N -0.132 115.438 115.700 -0.217 0.000 2.370 33 S HA -0.186 4.283 4.470 -0.002 0.000 0.226 33 S C 2.164 176.681 174.600 -0.138 0.000 1.033 33 S CA 1.498 59.626 58.200 -0.120 0.000 1.011 33 S CB -0.196 62.994 63.200 -0.017 0.000 0.852 33 S HN 0.252 nan 8.310 nan 0.000 0.457 34 E N 0.934 121.024 120.200 -0.184 0.000 2.072 34 E HA -0.085 4.264 4.350 -0.002 0.000 0.191 34 E C 2.085 178.587 176.600 -0.163 0.000 0.985 34 E CA 0.743 57.049 56.400 -0.157 0.000 0.801 34 E CB -0.767 28.823 29.700 -0.184 0.000 0.750 34 E HN 0.489 nan 8.360 nan 0.000 0.452 35 L N 0.525 121.574 121.223 -0.289 0.000 2.012 35 L HA -0.180 4.159 4.340 -0.002 0.000 0.210 35 L C 2.121 179.007 176.870 0.026 0.000 1.073 35 L CA 1.706 56.409 54.840 -0.228 0.000 0.748 35 L CB -0.645 41.145 42.059 -0.448 0.000 0.891 35 L HN -0.051 nan 8.230 nan 0.000 0.431 36 F N 0.013 119.969 119.950 0.010 0.000 2.234 36 F HA -0.095 4.431 4.527 -0.002 0.000 0.299 36 F C 2.353 178.160 175.800 0.011 0.000 1.087 36 F CA 0.839 58.861 58.000 0.036 0.000 1.340 36 F CB -1.520 37.504 39.000 0.039 0.000 1.031 36 F HN 0.254 nan 8.300 nan 0.000 0.500 37 N N 0.361 119.158 118.700 0.161 0.000 2.331 37 N HA -0.074 4.665 4.740 -0.002 0.000 0.180 37 N C 2.043 177.582 175.510 0.048 0.000 1.019 37 N CA 0.837 53.934 53.050 0.080 0.000 0.881 37 N CB -0.314 38.192 38.487 0.032 0.000 0.972 37 N HN 0.269 nan 8.380 nan 0.000 0.435 38 I N -0.165 120.427 120.570 0.036 0.000 2.333 38 I HA -0.105 4.064 4.170 -0.002 0.000 0.246 38 I C 0.845 176.989 176.117 0.045 0.000 1.106 38 I CA 0.744 62.056 61.300 0.020 0.000 1.411 38 I CB 0.169 38.162 38.000 -0.011 0.000 1.082 38 I HN 0.076 nan 8.210 nan 0.000 0.420 39 Q N 0.254 120.104 119.800 0.083 0.000 2.695 39 Q HA 0.237 4.576 4.340 -0.002 0.000 0.246 39 Q C 0.642 176.716 176.000 0.123 0.000 0.961 39 Q CA -0.245 55.612 55.803 0.091 0.000 0.708 39 Q CB 1.504 30.296 28.738 0.091 0.000 1.282 39 Q HN 0.338 nan 8.270 nan 0.000 0.482 40 G N 1.122 109.972 108.800 0.083 0.000 2.450 40 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.220 40 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.220 40 G C 1.276 176.190 174.900 0.025 0.000 1.130 40 G CA 1.233 46.367 45.100 0.057 0.000 0.760 40 G HN 0.656 nan 8.290 nan 0.000 0.557 41 S N 1.084 116.805 115.700 0.035 0.000 2.474 41 S HA -0.105 4.364 4.470 -0.002 0.000 0.235 41 S C 2.382 177.004 174.600 0.036 0.000 0.997 41 S CA 1.540 59.751 58.200 0.018 0.000 0.949 41 S CB -0.388 62.824 63.200 0.020 0.000 0.766 41 S HN 0.570 nan 8.310 nan 0.000 0.517 42 S N 1.829 117.596 115.700 0.112 0.000 2.428 42 S HA -0.014 4.454 4.470 -0.002 0.000 0.230 42 S C 1.883 176.625 174.600 0.236 0.000 1.014 42 S CA 0.556 58.888 58.200 0.220 0.000 0.957 42 S CB -0.565 62.868 63.200 0.387 0.000 0.784 42 S HN 0.608 nan 8.310 nan 0.000 0.499 43 R N 1.603 122.069 120.500 -0.056 0.000 2.091 43 R HA -0.008 4.331 4.340 -0.002 0.000 0.238 43 R C 2.360 178.554 176.300 -0.176 0.000 1.136 43 R CA 1.348 57.124 56.100 -0.539 0.000 0.959 43 R CB -0.790 28.981 30.300 -0.882 0.000 0.856 43 R HN 0.520 nan 8.270 nan 0.000 0.437 44 A N 0.704 123.450 122.820 -0.124 0.000 2.070 44 A HA -0.074 4.245 4.320 -0.002 0.000 0.220 44 A C 2.035 179.554 177.584 -0.109 0.000 1.159 44 A CA 0.892 52.868 52.037 -0.102 0.000 0.656 44 A CB -0.403 18.545 19.000 -0.085 0.000 0.800 44 A HN 0.355 nan 8.150 nan 0.000 0.453 45 L N -2.097 119.029 121.223 -0.161 0.000 2.353 45 L HA -0.093 4.245 4.340 -0.002 0.000 0.220 45 L C 1.040 177.582 176.870 -0.546 0.000 1.133 45 L CA 0.746 55.356 54.840 -0.382 0.000 0.798 45 L CB -0.349 41.384 42.059 -0.544 0.000 0.922 45 L HN 0.408 nan 8.230 nan 0.000 0.445 46 F N -1.196 118.748 119.950 -0.010 0.000 2.668 46 F HA 0.075 4.601 4.527 -0.001 0.000 0.297 46 F C 2.213 177.986 175.800 -0.044 0.000 1.124 46 F CA 0.041 58.035 58.000 -0.010 0.000 1.353 46 F CB -0.418 38.669 39.000 0.145 0.000 0.992 46 F HN 0.020 nan 8.300 nan 0.000 0.524 47 S N -0.740 114.969 115.700 0.014 0.000 2.442 47 S HA -0.112 4.357 4.470 -0.002 0.000 0.236 47 S C 2.199 176.805 174.600 0.009 0.000 1.007 47 S CA 1.127 59.323 58.200 -0.006 0.000 0.965 47 S CB -0.719 62.458 63.200 -0.039 0.000 0.773 47 S HN 0.397 nan 8.310 nan 0.000 0.504 48 G N 0.940 109.745 108.800 0.008 0.000 2.813 48 G HA2 0.219 4.178 3.960 -0.002 0.000 0.209 48 G HA3 0.219 4.178 3.960 -0.002 0.000 0.209 48 G C 0.836 175.764 174.900 0.047 0.000 1.150 48 G CA 0.529 45.637 45.100 0.013 0.000 0.785 48 G HN 0.941 nan 8.290 nan 0.000 0.535 49 V N -3.418 116.551 119.914 0.092 0.000 2.915 49 V HA 0.652 4.771 4.120 -0.002 0.000 0.364 49 V C 1.149 177.380 176.094 0.229 0.000 1.354 49 V CA -0.240 62.145 62.300 0.141 0.000 1.213 49 V CB -0.325 31.556 31.823 0.097 0.000 1.268 49 V HN 0.688 nan 8.190 nan 0.000 0.557 50 G N 0.342 109.224 108.800 0.137 0.000 2.198 50 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.260 50 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.260 50 G C 0.660 175.589 174.900 0.049 0.000 1.025 50 G CA 0.643 45.806 45.100 0.104 0.000 0.769 50 G HN 1.085 nan 8.290 nan 0.000 0.507 51 V N -0.085 119.811 119.914 -0.030 0.000 2.688 51 V HA -0.123 3.996 4.120 -0.002 0.000 0.256 51 V C 2.441 178.334 176.094 -0.336 0.000 1.084 51 V CA 2.802 64.853 62.300 -0.414 0.000 1.103 51 V CB -0.201 31.436 31.823 -0.310 0.000 0.688 51 V HN 0.487 nan 8.190 nan 0.000 0.480 52 D N 0.174 120.475 120.400 -0.165 0.000 2.221 52 D HA -0.075 4.564 4.640 -0.002 0.000 0.204 52 D C 0.838 177.074 176.300 -0.107 0.000 0.982 52 D CA 1.326 55.250 54.000 -0.127 0.000 0.857 52 D CB -0.099 40.657 40.800 -0.073 0.000 0.934 52 D HN 0.564 nan 8.370 nan 0.000 0.475 53 D N -0.546 119.800 120.400 -0.090 0.000 2.440 53 D HA 0.162 4.801 4.640 -0.002 0.000 0.252 53 D C 0.760 177.043 176.300 -0.029 0.000 1.180 53 D CA -0.286 53.688 54.000 -0.042 0.000 0.894 53 D CB 0.688 41.490 40.800 0.002 0.000 1.111 53 D HN -0.155 nan 8.370 nan 0.000 0.544 54 M N 1.629 121.195 119.600 -0.057 0.000 2.460 54 M HA -0.023 4.456 4.480 -0.002 0.000 0.263 54 M C 0.999 177.443 176.300 0.239 0.000 1.071 54 M CA 0.634 55.953 55.300 0.032 0.000 1.096 54 M CB 0.114 32.728 32.600 0.024 0.000 1.408 54 M HN 0.247 nan 8.290 nan 0.000 0.463 55 N N 0.485 119.264 118.700 0.131 0.000 2.336 55 N HA 0.029 4.767 4.740 -0.002 0.000 0.189 55 N C 0.304 175.879 175.510 0.109 0.000 1.113 55 N CA 0.151 53.272 53.050 0.117 0.000 0.858 55 N CB 0.145 38.676 38.487 0.073 0.000 0.970 55 N HN 0.299 nan 8.380 nan 0.000 0.471 56 S N -0.008 115.768 115.700 0.127 0.000 2.573 56 S HA 0.302 4.771 4.470 -0.002 0.000 0.277 56 S C 1.566 176.231 174.600 0.108 0.000 1.346 56 S CA -0.203 58.062 58.200 0.107 0.000 1.034 56 S CB 1.585 64.850 63.200 0.110 0.000 0.879 56 S HN 0.204 nan 8.310 nan 0.000 0.528 57 A N 2.697 125.562 122.820 0.074 0.000 1.908 57 A HA 0.076 4.395 4.320 -0.002 0.000 0.218 57 A C 2.434 180.056 177.584 0.063 0.000 1.181 57 A CA 1.951 54.023 52.037 0.057 0.000 0.627 57 A CB -1.693 17.332 19.000 0.042 0.000 0.818 57 A HN 1.393 nan 8.150 nan 0.000 0.445 58 A N -1.443 121.428 122.820 0.085 0.000 1.877 58 A HA -0.045 4.274 4.320 -0.002 0.000 0.216 58 A C 2.068 179.725 177.584 0.122 0.000 1.186 58 A CA 1.709 53.802 52.037 0.094 0.000 0.620 58 A CB -0.676 18.385 19.000 0.102 0.000 0.822 58 A HN 0.630 nan 8.150 nan 0.000 0.443 59 F N 1.202 121.165 119.950 0.022 0.000 2.163 59 F HA -0.062 4.463 4.527 -0.002 0.000 0.297 59 F C 2.510 178.308 175.800 -0.004 0.000 1.094 59 F CA 1.981 59.987 58.000 0.009 0.000 1.290 59 F CB -0.664 38.340 39.000 0.006 0.000 1.017 59 F HN 0.203 nan 8.300 nan 0.000 0.483 60 T N 0.531 115.067 114.554 -0.030 0.000 2.720 60 T HA -0.206 4.143 4.350 -0.002 0.000 0.268 60 T C 2.246 176.860 174.700 -0.144 0.000 1.037 60 T CA 1.428 63.470 62.100 -0.098 0.000 1.144 60 T CB -0.849 68.026 68.868 0.012 0.000 0.864 60 T HN 0.332 nan 8.240 nan 0.000 0.444 61 A N 1.227 124.000 122.820 -0.079 0.000 1.883 61 A HA -0.206 4.113 4.320 -0.002 0.000 0.217 61 A C 2.009 179.521 177.584 -0.120 0.000 1.186 61 A CA 2.379 54.380 52.037 -0.061 0.000 0.624 61 A CB -1.061 17.934 19.000 -0.008 0.000 0.822 61 A HN 0.690 nan 8.150 nan 0.000 0.444 62 H N -0.517 118.396 119.070 -0.261 0.000 2.290 62 H HA -0.196 4.359 4.556 -0.002 0.000 0.298 62 H C 2.037 177.092 175.328 -0.456 0.000 1.087 62 H CA 2.363 58.205 56.048 -0.344 0.000 1.291 62 H CB -0.757 28.727 29.762 -0.464 0.000 1.369 62 H HN 0.434 nan 8.280 nan 0.000 0.492 63 C N 0.199 119.037 119.300 -0.770 0.000 2.413 63 C HA -0.117 4.341 4.460 -0.002 0.000 0.276 63 C C 2.993 177.856 174.990 -0.210 0.000 1.248 63 C CA 1.076 59.724 59.018 -0.617 0.000 1.742 63 C CB -1.211 26.251 27.740 -0.463 0.000 2.017 63 C HN 0.566 nan 8.230 nan 0.000 0.481 64 L N 0.108 121.246 121.223 -0.142 0.000 2.083 64 L HA -0.143 4.196 4.340 -0.002 0.000 0.209 64 L C 2.900 179.770 176.870 -0.001 0.000 1.083 64 L CA 1.394 56.232 54.840 -0.003 0.000 0.752 64 L CB -0.630 41.432 42.059 0.005 0.000 0.899 64 L HN 0.343 nan 8.230 nan 0.000 0.433 65 R N -0.557 119.889 120.500 -0.091 0.000 2.081 65 R HA -0.134 4.205 4.340 -0.002 0.000 0.235 65 R C 2.228 178.508 176.300 -0.035 0.000 1.131 65 R CA 1.331 57.396 56.100 -0.059 0.000 0.960 65 R CB -0.432 29.816 30.300 -0.087 0.000 0.856 65 R HN 0.214 nan 8.270 nan 0.000 0.436 66 V N 0.658 120.511 119.914 -0.103 0.000 2.307 66 V HA -0.222 3.896 4.120 -0.002 0.000 0.245 66 V C 2.527 178.686 176.094 0.110 0.000 1.045 66 V CA 2.314 64.635 62.300 0.036 0.000 1.024 66 V CB -0.734 31.169 31.823 0.134 0.000 0.651 66 V HN 0.545 nan 8.190 nan 0.000 0.449 67 T N -1.543 113.104 114.554 0.155 0.000 2.951 67 T HA -0.030 4.319 4.350 -0.002 0.000 0.268 67 T C 1.935 176.674 174.700 0.065 0.000 1.073 67 T CA 1.254 63.468 62.100 0.190 0.000 1.134 67 T CB -0.543 68.546 68.868 0.368 0.000 0.884 67 T HN 0.463 nan 8.240 nan 0.000 0.479 68 G N 1.265 110.137 108.800 0.120 0.000 2.408 68 G HA2 0.104 4.063 3.960 -0.002 0.000 0.217 68 G HA3 0.104 4.063 3.960 -0.002 0.000 0.217 68 G C 1.871 176.807 174.900 0.059 0.000 1.150 68 G CA 0.660 45.835 45.100 0.125 0.000 0.776 68 G HN 0.698 nan 8.290 nan 0.000 0.542 69 A N 0.656 123.503 122.820 0.045 0.000 1.898 69 A HA 0.115 4.434 4.320 -0.002 0.000 0.216 69 A C 2.423 179.981 177.584 -0.044 0.000 1.181 69 A CA 1.170 53.222 52.037 0.026 0.000 0.620 69 A CB -0.441 18.601 19.000 0.069 0.000 0.819 69 A HN 0.338 nan 8.150 nan 0.000 0.442 70 L N -0.446 120.726 121.223 -0.085 0.000 2.042 70 L HA -0.252 4.087 4.340 -0.002 0.000 0.210 70 L C 2.536 179.144 176.870 -0.437 0.000 1.076 70 L CA 1.817 56.489 54.840 -0.280 0.000 0.749 70 L CB -0.592 41.249 42.059 -0.362 0.000 0.893 70 L HN 0.568 nan 8.230 nan 0.000 0.432 71 N N 0.524 119.081 118.700 -0.238 0.000 2.084 71 N HA -0.233 4.506 4.740 -0.002 0.000 0.190 71 N C 1.990 177.478 175.510 -0.036 0.000 1.030 71 N CA 1.461 54.488 53.050 -0.038 0.000 0.849 71 N CB -0.058 38.573 38.487 0.240 0.000 1.012 71 N HN 0.256 nan 8.380 nan 0.000 0.423 72 R N 0.253 120.742 120.500 -0.019 0.000 2.115 72 R HA -0.030 4.309 4.340 -0.002 0.000 0.230 72 R C 1.892 178.157 176.300 -0.059 0.000 1.111 72 R CA 1.061 57.154 56.100 -0.012 0.000 0.976 72 R CB -0.560 29.743 30.300 0.004 0.000 0.870 72 R HN 0.268 nan 8.270 nan 0.000 0.445 73 L N 0.783 121.943 121.223 -0.105 0.000 2.023 73 L HA -0.057 4.282 4.340 -0.002 0.000 0.205 73 L C 2.607 179.378 176.870 -0.166 0.000 1.073 73 L CA 1.117 55.880 54.840 -0.127 0.000 0.745 73 L CB -0.375 41.599 42.059 -0.141 0.000 0.900 73 L HN 0.124 nan 8.230 nan 0.000 0.435 74 I N -0.480 119.937 120.570 -0.255 0.000 2.248 74 I HA -0.308 3.861 4.170 -0.002 0.000 0.248 74 I C 2.453 178.482 176.117 -0.145 0.000 1.107 74 I CA 1.183 62.316 61.300 -0.278 0.000 1.373 74 I CB -0.217 37.486 38.000 -0.494 0.000 1.055 74 I HN 0.187 nan 8.210 nan 0.000 0.418 75 S N -0.280 115.369 115.700 -0.084 0.000 2.447 75 S HA -0.097 4.371 4.470 -0.002 0.000 0.233 75 S C 1.574 176.150 174.600 -0.040 0.000 1.006 75 S CA 0.870 59.054 58.200 -0.026 0.000 0.957 75 S CB -0.022 63.187 63.200 0.014 0.000 0.773 75 S HN 0.427 nan 8.310 nan 0.000 0.507 76 Q N 0.136 119.899 119.800 -0.061 0.000 2.179 76 Q HA 0.345 4.684 4.340 -0.002 0.000 0.213 76 Q C 1.407 177.364 176.000 -0.072 0.000 0.833 76 Q CA -0.100 55.669 55.803 -0.056 0.000 0.990 76 Q CB 0.013 28.721 28.738 -0.050 0.000 1.132 76 Q HN 0.465 nan 8.270 nan 0.000 0.493 77 L N 1.411 122.578 121.223 -0.093 0.000 2.189 77 L HA -0.216 4.122 4.340 -0.002 0.000 0.214 77 L C 1.647 178.467 176.870 -0.083 0.000 1.097 77 L CA 1.635 56.412 54.840 -0.106 0.000 0.764 77 L CB -0.201 41.776 42.059 -0.138 0.000 0.900 77 L HN 0.261 nan 8.230 nan 0.000 0.436 78 D N -1.917 118.443 120.400 -0.067 0.000 2.339 78 D HA -0.075 4.564 4.640 -0.002 0.000 0.217 78 D C 0.580 176.854 176.300 -0.043 0.000 1.050 78 D CA 0.200 54.168 54.000 -0.053 0.000 0.856 78 D CB 0.116 40.889 40.800 -0.044 0.000 0.922 78 D HN 0.261 nan 8.370 nan 0.000 0.518 79 Q N 1.417 121.190 119.800 -0.044 0.000 2.626 79 Q HA 0.141 4.480 4.340 -0.002 0.000 0.239 79 Q C 0.939 176.916 176.000 -0.039 0.000 1.101 79 Q CA -0.189 55.592 55.803 -0.036 0.000 0.918 79 Q CB 1.562 30.281 28.738 -0.032 0.000 1.151 79 Q HN 0.365 nan 8.270 nan 0.000 0.531 80 Q N 1.860 121.637 119.800 -0.039 0.000 2.077 80 Q HA -0.230 4.109 4.340 -0.002 0.000 0.206 80 Q C 1.451 177.429 176.000 -0.037 0.000 0.989 80 Q CA 2.170 57.949 55.803 -0.041 0.000 0.853 80 Q CB 0.227 28.942 28.738 -0.038 0.000 0.907 80 Q HN 0.653 nan 8.270 nan 0.000 0.418 81 A N -0.322 122.480 122.820 -0.030 0.000 1.930 81 A HA -0.147 4.172 4.320 -0.002 0.000 0.217 81 A C 2.203 179.772 177.584 -0.024 0.000 1.175 81 A CA 1.827 53.850 52.037 -0.025 0.000 0.627 81 A CB -0.847 18.141 19.000 -0.020 0.000 0.815 81 A HN 0.492 nan 8.150 nan 0.000 0.443 82 T N -0.057 114.481 114.554 -0.026 0.000 2.737 82 T HA -0.084 4.264 4.350 -0.002 0.000 0.265 82 T C 1.863 176.544 174.700 -0.031 0.000 1.038 82 T CA 1.375 63.459 62.100 -0.027 0.000 1.144 82 T CB -0.326 68.526 68.868 -0.028 0.000 0.866 82 T HN 0.430 nan 8.240 nan 0.000 0.434 83 I N 1.196 121.743 120.570 -0.039 0.000 2.315 83 I HA -0.200 3.969 4.170 -0.002 0.000 0.248 83 I C 2.071 178.164 176.117 -0.040 0.000 1.117 83 I CA 1.126 62.398 61.300 -0.046 0.000 1.404 83 I CB -0.098 37.864 38.000 -0.064 0.000 1.071 83 I HN 0.124 nan 8.210 nan 0.000 0.419 84 N N 1.518 120.195 118.700 -0.038 0.000 2.069 84 N HA -0.184 4.555 4.740 -0.002 0.000 0.191 84 N C 1.860 177.361 175.510 -0.015 0.000 1.031 84 N CA 1.734 54.764 53.050 -0.033 0.000 0.852 84 N CB -0.561 37.906 38.487 -0.033 0.000 1.018 84 N HN 0.479 nan 8.380 nan 0.000 0.423 85 A N 0.617 123.432 122.820 -0.008 0.000 1.902 85 A HA -0.176 4.143 4.320 -0.002 0.000 0.217 85 A C 2.047 179.650 177.584 0.031 0.000 1.181 85 A CA 1.876 53.919 52.037 0.010 0.000 0.623 85 A CB -0.693 18.307 19.000 0.001 0.000 0.818 85 A HN 0.231 nan 8.150 nan 0.000 0.443 86 D N -0.267 120.139 120.400 0.011 0.000 2.144 86 D HA -0.072 4.567 4.640 -0.002 0.000 0.200 86 D C 1.879 178.219 176.300 0.067 0.000 0.978 86 D CA 0.934 54.950 54.000 0.025 0.000 0.833 86 D CB -0.204 40.589 40.800 -0.013 0.000 0.961 86 D HN 0.418 nan 8.370 nan 0.000 0.470 87 L N 0.042 121.278 121.223 0.022 0.000 2.046 87 L HA -0.124 4.215 4.340 -0.002 0.000 0.208 87 L C 2.554 179.443 176.870 0.032 0.000 1.077 87 L CA 1.150 55.994 54.840 0.008 0.000 0.747 87 L CB -0.442 41.590 42.059 -0.045 0.000 0.896 87 L HN 0.020 nan 8.230 nan 0.000 0.432 88 A N -0.603 122.239 122.820 0.037 0.000 1.902 88 A HA -0.308 4.011 4.320 -0.002 0.000 0.217 88 A C 2.086 179.718 177.584 0.079 0.000 1.181 88 A CA 1.997 54.059 52.037 0.042 0.000 0.623 88 A CB -0.849 18.171 19.000 0.033 0.000 0.818 88 A HN 0.538 nan 8.150 nan 0.000 0.443 89 H N -0.286 118.798 119.070 0.024 0.000 2.321 89 H HA -0.039 4.516 4.556 -0.002 0.000 0.300 89 H C 1.769 177.143 175.328 0.076 0.000 1.087 89 H CA 2.046 58.118 56.048 0.040 0.000 1.319 89 H CB -0.234 29.547 29.762 0.032 0.000 1.379 89 H HN 0.366 nan 8.280 nan 0.000 0.501 90 L N -0.251 121.085 121.223 0.189 0.000 2.083 90 L HA -0.145 4.194 4.340 -0.002 0.000 0.209 90 L C 2.862 179.874 176.870 0.236 0.000 1.083 90 L CA 0.949 55.920 54.840 0.218 0.000 0.752 90 L CB -0.610 41.574 42.059 0.209 0.000 0.899 90 L HN 0.456 nan 8.230 nan 0.000 0.433 91 A N 0.297 123.187 122.820 0.118 0.000 1.908 91 A HA -0.183 4.136 4.320 -0.002 0.000 0.218 91 A C 2.412 180.054 177.584 0.096 0.000 1.181 91 A CA 1.885 53.980 52.037 0.096 0.000 0.627 91 A CB -1.372 17.643 19.000 0.025 0.000 0.818 91 A HN 0.453 nan 8.150 nan 0.000 0.445 92 G N -0.997 107.816 108.800 0.022 0.000 2.442 92 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.219 92 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.219 92 G C 1.566 176.448 174.900 -0.030 0.000 1.141 92 G CA 0.989 46.073 45.100 -0.027 0.000 0.763 92 G HN 0.664 nan 8.290 nan 0.000 0.554 93 Q N -0.844 118.933 119.800 -0.039 0.000 2.291 93 Q HA -0.052 4.287 4.340 -0.002 0.000 0.205 93 Q C 1.821 177.762 176.000 -0.099 0.000 0.970 93 Q CA 0.978 56.737 55.803 -0.073 0.000 0.876 93 Q CB 0.030 28.719 28.738 -0.082 0.000 0.935 93 Q HN 0.667 nan 8.270 nan 0.000 0.455 94 H N -1.260 117.837 119.070 0.046 0.000 2.622 94 H HA 0.263 4.818 4.556 -0.002 0.000 0.269 94 H C 1.649 177.015 175.328 0.062 0.000 0.977 94 H CA 0.458 56.553 56.048 0.079 0.000 1.179 94 H CB 0.389 30.246 29.762 0.159 0.000 1.458 94 H HN 0.237 nan 8.280 nan 0.000 0.531 95 A N 0.601 123.501 122.820 0.134 0.000 1.940 95 A HA -0.208 4.111 4.320 -0.002 0.000 0.219 95 A C 2.254 179.872 177.584 0.057 0.000 1.176 95 A CA 1.934 54.024 52.037 0.089 0.000 0.631 95 A CB -0.649 18.380 19.000 0.049 0.000 0.814 95 A HN 0.473 nan 8.150 nan 0.000 0.446 96 S N -1.395 114.322 115.700 0.028 0.000 2.603 96 S HA 0.058 4.527 4.470 -0.002 0.000 0.220 96 S C 1.457 176.057 174.600 -0.001 0.000 0.967 96 S CA 0.101 58.305 58.200 0.007 0.000 0.920 96 S CB -0.131 63.063 63.200 -0.010 0.000 0.773 96 S HN 0.478 nan 8.310 nan 0.000 0.529 97 R N 1.560 122.067 120.500 0.011 0.000 2.297 97 R HA 0.215 4.554 4.340 -0.002 0.000 0.197 97 R C -0.097 176.202 176.300 -0.002 0.000 0.943 97 R CA -0.001 56.090 56.100 -0.015 0.000 1.038 97 R CB -0.958 29.332 30.300 -0.017 0.000 0.957 97 R HN 0.381 nan 8.270 nan 0.000 0.484 98 N N 1.540 120.257 118.700 0.029 0.000 2.686 98 N HA -0.193 4.545 4.740 -0.002 0.000 0.261 98 N C -0.420 175.114 175.510 0.041 0.000 1.001 98 N CA 0.760 53.832 53.050 0.037 0.000 0.764 98 N CB -1.256 37.241 38.487 0.017 0.000 0.898 98 N HN 0.273 nan 8.380 nan 0.000 0.544 99 L N 0.153 121.421 121.223 0.075 0.000 2.466 99 L HA 0.283 4.622 4.340 -0.002 0.000 0.257 99 L C 1.045 177.995 176.870 0.133 0.000 1.189 99 L CA -0.361 54.519 54.840 0.067 0.000 0.813 99 L CB 0.519 42.600 42.059 0.037 0.000 1.118 99 L HN 0.285 nan 8.230 nan 0.000 0.471 100 D N -0.302 120.172 120.400 0.124 0.000 2.585 100 D HA 0.432 5.071 4.640 -0.002 0.000 0.254 100 D C 0.384 176.836 176.300 0.253 0.000 1.067 100 D CA -0.346 53.752 54.000 0.164 0.000 1.090 100 D CB 1.324 42.182 40.800 0.096 0.000 1.408 100 D HN 0.425 nan 8.370 nan 0.000 0.554 101 A N 0.123 123.072 122.820 0.215 0.000 1.978 101 A HA -0.143 4.176 4.320 -0.002 0.000 0.220 101 A C 2.022 179.734 177.584 0.212 0.000 1.170 101 A CA 2.581 54.759 52.037 0.235 0.000 0.636 101 A CB -1.296 17.783 19.000 0.132 0.000 0.810 101 A HN 0.681 nan 8.150 nan 0.000 0.448 102 S N 0.324 116.108 115.700 0.139 0.000 2.399 102 S HA -0.217 4.252 4.470 -0.002 0.000 0.231 102 S C 1.569 176.226 174.600 0.096 0.000 1.022 102 S CA 1.490 59.753 58.200 0.105 0.000 0.983 102 S CB -0.910 62.333 63.200 0.073 0.000 0.803 102 S HN 0.732 nan 8.310 nan 0.000 0.480 103 N N 0.682 119.424 118.700 0.070 0.000 2.106 103 N HA 0.044 4.783 4.740 -0.002 0.000 0.188 103 N C 1.327 176.803 175.510 -0.058 0.000 1.029 103 N CA 1.593 54.629 53.050 -0.023 0.000 0.848 103 N CB -0.376 38.028 38.487 -0.138 0.000 1.007 103 N HN 0.343 nan 8.380 nan 0.000 0.423 104 F N 1.294 121.319 119.950 0.125 0.000 2.171 104 F HA -0.051 4.474 4.527 -0.002 0.000 0.300 104 F C 2.451 178.381 175.800 0.217 0.000 1.090 104 F CA 0.872 58.978 58.000 0.176 0.000 1.293 104 F CB -0.559 38.513 39.000 0.119 0.000 1.013 104 F HN 0.047 nan 8.300 nan 0.000 0.486 105 A N -0.015 122.984 122.820 0.298 0.000 1.902 105 A HA -0.066 4.253 4.320 -0.002 0.000 0.217 105 A C 2.422 180.051 177.584 0.075 0.000 1.181 105 A CA 1.724 53.875 52.037 0.190 0.000 0.623 105 A CB -1.272 17.811 19.000 0.138 0.000 0.818 105 A HN 0.298 nan 8.150 nan 0.000 0.443 106 A N -1.013 121.840 122.820 0.055 0.000 1.902 106 A HA -0.098 4.221 4.320 -0.002 0.000 0.217 106 A C 2.172 179.712 177.584 -0.072 0.000 1.181 106 A CA 2.206 54.242 52.037 -0.002 0.000 0.623 106 A CB -0.488 18.527 19.000 0.026 0.000 0.818 106 A HN 0.564 nan 8.150 nan 0.000 0.443 107 M N 0.584 120.151 119.600 -0.055 0.000 2.159 107 M HA -0.026 4.453 4.480 -0.002 0.000 0.263 107 M C 1.917 178.004 176.300 -0.355 0.000 1.063 107 M CA 1.828 57.048 55.300 -0.133 0.000 1.110 107 M CB -1.005 31.610 32.600 0.025 0.000 1.374 107 M HN 0.294 nan 8.290 nan 0.000 0.411 108 G N -0.709 107.754 108.800 -0.561 0.000 2.418 108 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.217 108 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.217 108 G C 1.446 176.050 174.900 -0.494 0.000 1.158 108 G CA 0.787 45.175 45.100 -1.187 0.000 0.771 108 G HN 0.612 nan 8.290 nan 0.000 0.545 109 Q N 0.170 119.816 119.800 -0.257 0.000 2.084 109 Q HA -0.033 4.305 4.340 -0.002 0.000 0.202 109 Q C 3.036 178.926 176.000 -0.185 0.000 0.978 109 Q CA 1.189 56.897 55.803 -0.158 0.000 0.844 109 Q CB -0.265 28.419 28.738 -0.089 0.000 0.898 109 Q HN 0.485 nan 8.270 nan 0.000 0.426 110 A N 0.466 123.156 122.820 -0.217 0.000 1.877 110 A HA -0.153 4.166 4.320 -0.002 0.000 0.216 110 A C 2.360 179.795 177.584 -0.249 0.000 1.186 110 A CA 1.468 53.363 52.037 -0.237 0.000 0.620 110 A CB -0.838 17.988 19.000 -0.290 0.000 0.822 110 A HN 0.208 nan 8.150 nan 0.000 0.443 111 V N -0.253 119.508 119.914 -0.254 0.000 2.287 111 V HA -0.316 3.802 4.120 -0.002 0.000 0.248 111 V C 2.557 178.525 176.094 -0.211 0.000 1.053 111 V CA 2.397 64.590 62.300 -0.179 0.000 1.027 111 V CB -0.658 31.099 31.823 -0.109 0.000 0.646 111 V HN 0.591 nan 8.190 nan 0.000 0.447 112 M N -0.763 118.718 119.600 -0.199 0.000 2.595 112 M HA -0.020 4.459 4.480 -0.002 0.000 0.248 112 M C 1.948 178.076 176.300 -0.286 0.000 1.119 112 M CA 0.683 55.879 55.300 -0.173 0.000 1.079 112 M CB -0.025 32.595 32.600 0.034 0.000 1.472 112 M HN 0.271 nan 8.290 nan 0.000 0.501 113 S N -0.693 114.855 115.700 -0.253 0.000 2.456 113 S HA 0.019 4.488 4.470 -0.002 0.000 0.224 113 S C 1.828 176.262 174.600 -0.278 0.000 1.035 113 S CA 0.414 58.465 58.200 -0.248 0.000 0.940 113 S CB 0.185 63.276 63.200 -0.181 0.000 0.799 113 S HN 0.234 nan 8.310 nan 0.000 0.508 114 V N 1.402 121.149 119.914 -0.277 0.000 2.331 114 V HA -0.051 4.068 4.120 -0.002 0.000 0.242 114 V C 2.307 178.294 176.094 -0.178 0.000 1.034 114 V CA 1.076 63.224 62.300 -0.253 0.000 1.027 114 V CB -0.607 30.996 31.823 -0.367 0.000 0.667 114 V HN 0.279 nan 8.190 nan 0.000 0.457 115 V N 1.551 121.313 119.914 -0.253 0.000 2.252 115 V HA -0.188 3.930 4.120 -0.002 0.000 0.249 115 V C 0.258 176.176 176.094 -0.293 0.000 1.056 115 V CA 2.863 65.043 62.300 -0.200 0.000 1.022 115 V CB -1.895 29.666 31.823 -0.436 0.000 0.641 115 V HN 0.537 nan 8.190 nan 0.000 0.445 116 P HA -0.126 nan 4.420 nan 0.000 0.223 116 P C 1.603 178.722 177.300 -0.302 0.000 1.151 116 P CA 1.925 64.617 63.100 -0.680 0.000 0.787 116 P CB -0.381 30.567 31.700 -1.253 0.000 0.788 117 T N -4.701 109.691 114.554 -0.270 0.000 3.072 117 T HA -0.095 4.254 4.350 -0.002 0.000 0.266 117 T C 1.435 175.930 174.700 -0.342 0.000 1.127 117 T CA 0.848 62.784 62.100 -0.274 0.000 1.107 117 T CB -1.106 67.575 68.868 -0.312 0.000 0.910 117 T HN 0.269 nan 8.240 nan 0.000 0.513 118 H N 0.120 119.148 119.070 -0.071 0.000 2.549 118 H HA 0.481 5.035 4.556 -0.002 0.000 0.279 118 H C 0.248 175.576 175.328 0.001 0.000 1.018 118 H CA -0.107 55.938 56.048 -0.005 0.000 1.175 118 H CB 0.463 30.270 29.762 0.075 0.000 1.485 118 H HN 0.369 nan 8.280 nan 0.000 0.543 119 L N 0.021 121.276 121.223 0.053 0.000 2.333 119 L HA 0.231 4.570 4.340 -0.002 0.000 0.263 119 L C 0.616 177.519 176.870 0.054 0.000 1.014 119 L CA -0.703 54.185 54.840 0.080 0.000 0.820 119 L CB 2.283 44.419 42.059 0.130 0.000 1.352 119 L HN -0.130 nan 8.230 nan 0.000 0.421 120 D N -0.206 120.237 120.400 0.072 0.000 2.305 120 D HA 0.085 4.724 4.640 -0.002 0.000 0.206 120 D C -0.165 176.188 176.300 0.089 0.000 0.974 120 D CA 0.767 54.804 54.000 0.062 0.000 0.871 120 D CB 0.401 41.233 40.800 0.053 0.000 0.947 120 D HN 0.356 nan 8.370 nan 0.000 0.516 121 C N 0.690 120.070 119.300 0.134 0.000 2.608 121 C HA 0.599 5.058 4.460 -0.002 0.000 0.325 121 C C -0.799 174.361 174.990 0.283 0.000 1.147 121 C CA -1.182 57.938 59.018 0.170 0.000 1.359 121 C CB 0.903 28.725 27.740 0.137 0.000 1.912 121 C HN 0.126 nan 8.230 nan 0.000 0.466 122 F N 2.613 122.618 119.950 0.091 0.000 2.581 122 F HA 0.547 5.073 4.527 -0.002 0.000 0.311 122 F C -0.912 174.982 175.800 0.157 0.000 1.113 122 F CA -0.560 57.509 58.000 0.116 0.000 0.935 122 F CB 1.325 40.336 39.000 0.018 0.000 1.232 122 F HN 0.618 nan 8.300 nan 0.000 0.445 123 N N 4.845 123.306 118.700 -0.398 0.000 2.546 123 N HA 0.188 4.927 4.740 -0.002 0.000 0.238 123 N C 0.673 175.878 175.510 -0.508 0.000 0.984 123 N CA -0.419 52.461 53.050 -0.283 0.000 0.935 123 N CB 1.484 39.942 38.487 -0.049 0.000 1.122 123 N HN 0.791 nan 8.380 nan 0.000 0.510 124 Q N 1.277 120.824 119.800 -0.422 0.000 2.061 124 Q HA -0.299 4.040 4.340 -0.002 0.000 0.204 124 Q C 1.202 177.211 176.000 0.015 0.000 0.984 124 Q CA 1.779 57.460 55.803 -0.203 0.000 0.846 124 Q CB -0.028 28.760 28.738 0.083 0.000 0.902 124 Q HN 0.756 nan 8.270 nan 0.000 0.421 125 H N -0.254 118.796 119.070 -0.033 0.000 2.321 125 H HA -0.045 4.509 4.556 -0.002 0.000 0.300 125 H C 1.784 177.113 175.328 0.002 0.000 1.087 125 H CA 2.169 58.219 56.048 0.004 0.000 1.319 125 H CB -0.339 29.419 29.762 -0.006 0.000 1.379 125 H HN 0.380 nan 8.280 nan 0.000 0.501 126 A N -0.011 122.773 122.820 -0.060 0.000 1.908 126 A HA -0.200 4.119 4.320 -0.002 0.000 0.218 126 A C 2.279 179.737 177.584 -0.210 0.000 1.181 126 A CA 1.633 53.568 52.037 -0.171 0.000 0.627 126 A CB -1.389 17.522 19.000 -0.149 0.000 0.818 126 A HN 0.682 nan 8.150 nan 0.000 0.445 127 W N -0.287 120.921 121.300 -0.154 0.000 2.358 127 W HA 0.010 4.669 4.660 -0.002 0.000 0.303 127 W C 2.569 179.093 176.519 0.008 0.000 1.208 127 W CA 1.363 58.681 57.345 -0.044 0.000 1.274 127 W CB -0.616 28.843 29.460 -0.001 0.000 1.138 127 W HN 0.377 nan 8.180 nan 0.000 0.515 128 G N -0.086 108.814 108.800 0.165 0.000 2.418 128 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.217 128 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.217 128 G C 1.405 176.317 174.900 0.021 0.000 1.158 128 G CA 1.122 46.291 45.100 0.115 0.000 0.771 128 G HN 0.146 nan 8.290 nan 0.000 0.545 129 E N 0.064 120.172 120.200 -0.153 0.000 2.047 129 E HA -0.075 4.273 4.350 -0.002 0.000 0.191 129 E C 2.689 179.213 176.600 -0.126 0.000 0.987 129 E CA 0.886 57.179 56.400 -0.180 0.000 0.799 129 E CB -0.526 29.002 29.700 -0.286 0.000 0.752 129 E HN 0.426 nan 8.360 nan 0.000 0.449 130 c N 0.399 118.914 118.600 -0.141 0.000 2.464 130 c HA -0.046 4.523 4.570 -0.002 0.000 0.278 130 c C 2.528 176.552 174.090 -0.111 0.000 1.375 130 c CA -0.160 56.067 56.329 -0.170 0.000 1.761 130 c CB -1.138 41.200 42.510 -0.285 0.000 1.944 130 c HN 0.417 nan 8.230 nan 0.000 0.509 131 Y N 2.693 122.958 120.300 -0.058 0.000 2.181 131 Y HA -0.190 4.359 4.550 -0.002 0.000 0.288 131 Y C 2.460 178.347 175.900 -0.022 0.000 1.146 131 Y CA 2.322 60.426 58.100 0.008 0.000 1.164 131 Y CB -0.439 38.086 38.460 0.108 0.000 0.982 131 Y HN 0.301 nan 8.280 nan 0.000 0.515 132 E N 0.675 120.809 120.200 -0.110 0.000 2.085 132 E HA -0.268 4.081 4.350 -0.002 0.000 0.194 132 E C 2.286 178.738 176.600 -0.248 0.000 0.994 132 E CA 1.666 57.963 56.400 -0.173 0.000 0.801 132 E CB -0.379 29.285 29.700 -0.060 0.000 0.743 132 E HN 0.362 nan 8.360 nan 0.000 0.453 133 R N 0.319 120.694 120.500 -0.209 0.000 2.083 133 R HA -0.074 4.265 4.340 -0.002 0.000 0.237 133 R C 2.327 178.482 176.300 -0.241 0.000 1.137 133 R CA 2.004 57.986 56.100 -0.197 0.000 0.951 133 R CB -0.724 29.474 30.300 -0.169 0.000 0.851 133 R HN 0.385 nan 8.270 nan 0.000 0.434 134 I N 0.087 120.475 120.570 -0.303 0.000 2.163 134 I HA -0.183 3.986 4.170 -0.002 0.000 0.240 134 I C 2.388 178.281 176.117 -0.373 0.000 1.081 134 I CA 1.268 62.385 61.300 -0.306 0.000 1.353 134 I CB -0.468 37.354 38.000 -0.297 0.000 1.054 134 I HN 0.345 nan 8.210 nan 0.000 0.407 135 A N 0.861 123.336 122.820 -0.576 0.000 1.908 135 A HA -0.253 4.066 4.320 -0.002 0.000 0.218 135 A C 2.497 179.729 177.584 -0.588 0.000 1.181 135 A CA 2.467 54.168 52.037 -0.560 0.000 0.627 135 A CB -0.960 17.687 19.000 -0.588 0.000 0.818 135 A HN 0.541 nan 8.150 nan 0.000 0.445 136 S N -0.561 114.888 115.700 -0.418 0.000 2.402 136 S HA 0.033 4.502 4.470 -0.002 0.000 0.229 136 S C 1.999 176.425 174.600 -0.290 0.000 1.021 136 S CA 1.231 59.227 58.200 -0.341 0.000 0.974 136 S CB -1.060 62.006 63.200 -0.224 0.000 0.800 136 S HN 0.686 nan 8.310 nan 0.000 0.484 137 G N 1.776 110.427 108.800 -0.248 0.000 2.408 137 G HA2 0.014 3.972 3.960 -0.002 0.000 0.217 137 G HA3 0.014 3.972 3.960 -0.002 0.000 0.217 137 G C 1.404 176.200 174.900 -0.172 0.000 1.150 137 G CA 0.856 45.850 45.100 -0.176 0.000 0.776 137 G HN 0.571 nan 8.290 nan 0.000 0.542 138 I N 0.369 120.799 120.570 -0.234 0.000 2.406 138 I HA -0.060 4.109 4.170 -0.002 0.000 0.249 138 I C 2.887 178.873 176.117 -0.218 0.000 1.122 138 I CA 0.832 62.026 61.300 -0.176 0.000 1.431 138 I CB -0.077 37.841 38.000 -0.136 0.000 1.087 138 I HN 0.211 nan 8.210 nan 0.000 0.424 139 S N 0.095 115.461 115.700 -0.556 0.000 2.399 139 S HA 0.037 4.506 4.470 -0.002 0.000 0.231 139 S C 1.118 175.603 174.600 -0.192 0.000 1.022 139 S CA 1.010 58.890 58.200 -0.532 0.000 0.983 139 S CB -0.530 62.172 63.200 -0.829 0.000 0.803 139 S HN 0.676 nan 8.310 nan 0.000 0.480 140 G N 0.000 108.693 108.800 -0.178 0.000 5.446 140 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 140 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 140 G CA 0.000 45.045 45.100 -0.091 0.000 0.502 140 G HN 0.000 nan 8.290 nan 0.000 0.925