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 1zis_1_H DATA FIRST_RESID 1 DATA SEQUENCE MNIIQGNLVG TGLKIGIVVG RFNDFITSKL LSGAEDALLR HGVDTNDIDV DATA SEQUENCE AWVPGAFEIP FAAKKMAETK KYDAIITLGT VIRGATTHYD YVCNEAAKGI DATA SEQUENCE AQAANTTGVP VIFGIVTTEN IEQAIERAGT KAGNKGVDCA VSAIEMANLN DATA SEQUENCE RSFE 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 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 N N 1.937 120.638 118.700 0.003 0.000 2.446 2 N HA 0.513 5.253 4.740 -0.000 0.000 0.265 2 N C -1.407 174.102 175.510 -0.002 0.000 0.975 2 N CA -0.464 52.585 53.050 -0.002 0.000 0.928 2 N CB 1.740 40.225 38.487 -0.004 0.000 1.160 2 N HN 0.436 nan 8.380 nan 0.000 0.495 3 I N 2.863 123.430 120.570 -0.005 0.000 2.428 3 I HA 0.384 4.554 4.170 -0.000 0.000 0.289 3 I C 0.625 176.731 176.117 -0.019 0.000 1.019 3 I CA -0.528 60.769 61.300 -0.005 0.000 1.351 3 I CB 0.482 38.481 38.000 -0.003 0.000 1.412 3 I HN 0.322 nan 8.210 nan 0.000 0.513 4 I N 6.188 126.748 120.570 -0.017 0.000 2.410 4 I HA 0.357 4.527 4.170 -0.000 0.000 0.286 4 I C 0.090 176.193 176.117 -0.024 0.000 1.009 4 I CA -0.401 60.869 61.300 -0.050 0.000 1.111 4 I CB 1.389 39.344 38.000 -0.076 0.000 1.262 4 I HN 0.588 nan 8.210 nan 0.000 0.443 5 Q N 3.365 123.147 119.800 -0.031 0.000 3.105 5 Q HA 0.805 5.145 4.340 -0.000 0.000 0.280 5 Q C -0.322 175.671 176.000 -0.012 0.000 1.042 5 Q CA -1.160 54.639 55.803 -0.007 0.000 0.857 5 Q CB 2.652 31.388 28.738 -0.002 0.000 1.468 5 Q HN 0.741 nan 8.270 nan 0.000 0.494 6 G N 1.502 110.306 108.800 0.005 0.000 2.733 6 G HA2 0.296 4.256 3.960 -0.000 0.000 0.289 6 G HA3 0.296 4.256 3.960 -0.000 0.000 0.289 6 G C -1.147 173.762 174.900 0.015 0.000 1.473 6 G CA -0.579 44.526 45.100 0.009 0.000 1.123 6 G HN 0.528 nan 8.290 nan 0.000 0.544 7 N N 1.712 120.421 118.700 0.015 0.000 2.413 7 N HA 0.209 4.949 4.740 -0.000 0.000 0.266 7 N C 0.049 175.586 175.510 0.044 0.000 1.238 7 N CA -0.702 52.364 53.050 0.026 0.000 0.972 7 N CB 1.446 39.945 38.487 0.020 0.000 1.210 7 N HN 0.150 nan 8.380 nan 0.000 0.547 8 L N 0.937 122.202 121.223 0.071 0.000 2.851 8 L HA 0.273 4.613 4.340 -0.000 0.000 0.237 8 L C -0.116 176.857 176.870 0.173 0.000 1.257 8 L CA -0.266 54.656 54.840 0.136 0.000 1.061 8 L CB -0.956 41.232 42.059 0.216 0.000 1.372 8 L HN 0.310 nan 8.230 nan 0.000 0.493 9 V N 0.420 120.389 119.914 0.092 0.000 2.368 9 V HA 0.334 4.454 4.120 -0.000 0.000 0.266 9 V C 1.507 177.645 176.094 0.074 0.000 1.045 9 V CA -0.040 62.304 62.300 0.074 0.000 0.899 9 V CB 1.112 32.957 31.823 0.037 0.000 1.006 9 V HN 0.514 nan 8.190 nan 0.000 0.470 10 G N 3.109 111.969 108.800 0.099 0.000 2.880 10 G HA2 -0.043 3.916 3.960 -0.000 0.000 0.209 10 G HA3 -0.043 3.916 3.960 -0.000 0.000 0.209 10 G C 0.764 175.695 174.900 0.052 0.000 1.157 10 G CA 0.032 45.177 45.100 0.076 0.000 0.779 10 G HN 0.593 nan 8.290 nan 0.000 0.539 11 T N 1.072 115.652 114.554 0.044 0.000 2.849 11 T HA 0.351 4.701 4.350 -0.000 0.000 0.289 11 T C 1.578 176.292 174.700 0.025 0.000 1.010 11 T CA 1.346 63.464 62.100 0.030 0.000 1.161 11 T CB 0.518 69.398 68.868 0.021 0.000 0.989 11 T HN 0.927 nan 8.240 nan 0.000 0.523 12 G N 2.704 111.518 108.800 0.023 0.000 2.205 12 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.261 12 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.261 12 G C 0.169 175.082 174.900 0.022 0.000 0.980 12 G CA -0.158 44.953 45.100 0.018 0.000 0.632 12 G HN 0.670 nan 8.290 nan 0.000 0.533 13 L N 0.104 121.345 121.223 0.030 0.000 2.395 13 L HA 0.532 4.872 4.340 -0.000 0.000 0.269 13 L C 0.707 177.606 176.870 0.049 0.000 1.133 13 L CA -0.292 54.570 54.840 0.037 0.000 0.812 13 L CB 1.171 43.253 42.059 0.038 0.000 1.125 13 L HN 0.046 nan 8.230 nan 0.000 0.452 14 K N 3.214 123.654 120.400 0.067 0.000 2.425 14 K HA 0.494 4.814 4.320 -0.000 0.000 0.259 14 K C -1.168 175.551 176.600 0.199 0.000 0.978 14 K CA -0.554 55.799 56.287 0.110 0.000 0.883 14 K CB 1.001 33.535 32.500 0.057 0.000 1.110 14 K HN 0.313 nan 8.250 nan 0.000 0.436 15 I N 2.492 123.167 120.570 0.175 0.000 2.441 15 I HA 0.389 4.559 4.170 -0.000 0.000 0.295 15 I C 0.663 176.770 176.117 -0.016 0.000 0.994 15 I CA -0.700 60.657 61.300 0.094 0.000 1.144 15 I CB 1.446 39.454 38.000 0.013 0.000 1.314 15 I HN 0.641 nan 8.210 nan 0.000 0.445 16 G N 6.446 115.054 108.800 -0.319 0.000 2.415 16 G HA2 0.772 4.732 3.960 -0.000 0.000 0.327 16 G HA3 0.772 4.732 3.960 -0.000 0.000 0.327 16 G C -0.835 173.837 174.900 -0.379 0.000 1.182 16 G CA -0.403 44.274 45.100 -0.706 0.000 0.924 16 G HN 0.463 nan 8.290 nan 0.000 0.470 17 I N 1.397 121.783 120.570 -0.307 0.000 2.498 17 I HA 0.343 4.513 4.170 -0.000 0.000 0.290 17 I C -0.722 175.236 176.117 -0.264 0.000 1.032 17 I CA -1.083 60.068 61.300 -0.247 0.000 1.073 17 I CB 2.597 40.467 38.000 -0.217 0.000 1.251 17 I HN 0.078 nan 8.210 nan 0.000 0.426 18 V N 6.712 126.483 119.914 -0.239 0.000 2.378 18 V HA 0.448 4.568 4.120 -0.000 0.000 0.288 18 V C -0.183 175.743 176.094 -0.279 0.000 1.016 18 V CA -0.627 61.538 62.300 -0.224 0.000 0.840 18 V CB 1.863 33.611 31.823 -0.125 0.000 0.994 18 V HN 0.416 nan 8.190 nan 0.000 0.431 19 V N 3.232 122.874 119.914 -0.453 0.000 2.555 19 V HA 0.754 4.874 4.120 -0.000 0.000 0.302 19 V C 0.730 176.668 176.094 -0.260 0.000 1.038 19 V CA -0.546 61.431 62.300 -0.538 0.000 0.887 19 V CB 1.991 33.091 31.823 -1.204 0.000 0.991 19 V HN 0.901 nan 8.190 nan 0.000 0.434 20 G N 2.412 111.200 108.800 -0.019 0.000 2.372 20 G HA2 0.395 4.355 3.960 -0.000 0.000 0.283 20 G HA3 0.395 4.355 3.960 -0.000 0.000 0.283 20 G C 0.576 175.742 174.900 0.443 0.000 1.177 20 G CA -0.511 44.716 45.100 0.212 0.000 0.842 20 G HN 0.777 nan 8.290 nan 0.000 0.503 21 R N 1.371 122.175 120.500 0.506 0.000 2.115 21 R HA -0.034 4.306 4.340 -0.000 0.000 0.226 21 R C 0.515 177.000 176.300 0.309 0.000 1.100 21 R CA 0.106 56.458 56.100 0.420 0.000 0.980 21 R CB -0.117 30.312 30.300 0.215 0.000 0.875 21 R HN 0.456 nan 8.270 nan 0.000 0.445 22 F N 3.212 123.269 119.950 0.179 0.000 2.602 22 F HA -0.092 4.435 4.527 -0.000 0.000 0.385 22 F C 0.619 176.509 175.800 0.150 0.000 1.063 22 F CA 0.318 58.403 58.000 0.141 0.000 1.233 22 F CB 0.177 39.257 39.000 0.133 0.000 1.067 22 F HN 0.184 nan 8.300 nan 0.000 0.564 23 N N 2.571 121.464 118.700 0.321 0.000 2.747 23 N HA -0.239 4.501 4.740 -0.000 0.000 0.249 23 N C 0.890 176.565 175.510 0.276 0.000 1.107 23 N CA 1.045 54.283 53.050 0.314 0.000 0.707 23 N CB -1.092 37.631 38.487 0.393 0.000 1.054 23 N HN 0.810 nan 8.380 nan 0.000 0.555 24 D N -0.574 119.966 120.400 0.234 0.000 2.265 24 D HA -0.200 4.440 4.640 -0.000 0.000 0.208 24 D C 1.564 177.990 176.300 0.210 0.000 0.977 24 D CA 0.556 54.700 54.000 0.239 0.000 0.871 24 D CB -0.702 40.186 40.800 0.146 0.000 0.925 24 D HN 0.522 nan 8.370 nan 0.000 0.485 25 F N 1.007 121.000 119.950 0.072 0.000 2.202 25 F HA -0.174 4.353 4.527 -0.000 0.000 0.301 25 F C 2.011 177.851 175.800 0.067 0.000 1.082 25 F CA 1.261 59.293 58.000 0.053 0.000 1.313 25 F CB 0.121 39.144 39.000 0.038 0.000 1.024 25 F HN -0.123 nan 8.300 nan 0.000 0.495 26 I N -0.313 120.413 120.570 0.261 0.000 2.681 26 I HA -0.129 4.041 4.170 -0.000 0.000 0.247 26 I C 2.662 178.838 176.117 0.099 0.000 1.091 26 I CA 1.580 62.977 61.300 0.163 0.000 1.442 26 I CB -1.792 36.330 38.000 0.203 0.000 1.219 26 I HN 0.187 nan 8.210 nan 0.000 0.451 27 T N 0.122 114.762 114.554 0.144 0.000 2.737 27 T HA -0.198 4.152 4.350 -0.000 0.000 0.269 27 T C 2.054 176.827 174.700 0.122 0.000 1.040 27 T CA 2.061 64.232 62.100 0.117 0.000 1.142 27 T CB -0.875 68.093 68.868 0.167 0.000 0.861 27 T HN 0.401 nan 8.240 nan 0.000 0.456 28 S N 1.700 117.512 115.700 0.187 0.000 2.382 28 S HA -0.071 4.399 4.470 -0.000 0.000 0.228 28 S C 2.074 176.712 174.600 0.065 0.000 1.027 28 S CA 0.606 58.922 58.200 0.194 0.000 0.991 28 S CB -0.399 62.890 63.200 0.149 0.000 0.823 28 S HN 0.342 nan 8.310 nan 0.000 0.469 29 K N 1.277 121.679 120.400 0.003 0.000 2.217 29 K HA 0.239 4.559 4.320 -0.000 0.000 0.202 29 K C 2.043 178.635 176.600 -0.014 0.000 1.051 29 K CA 0.558 56.829 56.287 -0.027 0.000 0.952 29 K CB -0.649 31.813 32.500 -0.063 0.000 0.736 29 K HN 0.451 nan 8.250 nan 0.000 0.453 30 L N 0.235 121.453 121.223 -0.008 0.000 2.072 30 L HA -0.162 4.178 4.340 -0.000 0.000 0.205 30 L C 2.340 179.184 176.870 -0.044 0.000 1.079 30 L CA 0.506 55.328 54.840 -0.030 0.000 0.752 30 L CB -0.438 41.597 42.059 -0.040 0.000 0.906 30 L HN 0.079 nan 8.230 nan 0.000 0.436 31 L N 0.092 121.291 121.223 -0.041 0.000 2.017 31 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 31 L C 2.808 179.664 176.870 -0.023 0.000 1.073 31 L CA 2.344 57.148 54.840 -0.060 0.000 0.745 31 L CB -0.694 41.334 42.059 -0.053 0.000 0.894 31 L HN 0.359 nan 8.230 nan 0.000 0.432 32 S N -1.128 114.575 115.700 0.005 0.000 2.399 32 S HA -0.067 4.403 4.470 -0.000 0.000 0.231 32 S C 2.095 176.692 174.600 -0.004 0.000 1.022 32 S CA 0.729 58.934 58.200 0.008 0.000 0.983 32 S CB -1.538 61.669 63.200 0.012 0.000 0.803 32 S HN 0.513 nan 8.310 nan 0.000 0.480 33 G N 1.554 110.346 108.800 -0.014 0.000 2.402 33 G HA2 0.093 4.052 3.960 -0.000 0.000 0.216 33 G HA3 0.093 4.052 3.960 -0.000 0.000 0.216 33 G C 1.682 176.570 174.900 -0.020 0.000 1.162 33 G CA 0.768 45.859 45.100 -0.015 0.000 0.777 33 G HN 0.767 nan 8.290 nan 0.000 0.539 34 A N 0.802 123.600 122.820 -0.037 0.000 1.902 34 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 34 A C 2.145 179.710 177.584 -0.033 0.000 1.181 34 A CA 2.041 54.048 52.037 -0.049 0.000 0.623 34 A CB -0.517 18.440 19.000 -0.073 0.000 0.818 34 A HN 0.510 nan 8.150 nan 0.000 0.443 35 E N -0.013 120.174 120.200 -0.022 0.000 2.023 35 E HA -0.314 4.036 4.350 -0.000 0.000 0.196 35 E C 1.756 178.362 176.600 0.010 0.000 1.003 35 E CA 1.770 58.166 56.400 -0.005 0.000 0.809 35 E CB -0.344 29.358 29.700 0.004 0.000 0.755 35 E HN 0.577 nan 8.360 nan 0.000 0.449 36 D N -0.292 120.117 120.400 0.014 0.000 2.123 36 D HA -0.182 4.458 4.640 -0.000 0.000 0.196 36 D C 1.883 178.213 176.300 0.051 0.000 0.992 36 D CA 1.978 55.995 54.000 0.028 0.000 0.833 36 D CB -0.202 40.611 40.800 0.022 0.000 0.954 36 D HN 0.333 nan 8.370 nan 0.000 0.455 37 A N 0.052 122.896 122.820 0.041 0.000 1.883 37 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 37 A C 2.410 180.053 177.584 0.099 0.000 1.186 37 A CA 1.285 53.365 52.037 0.072 0.000 0.624 37 A CB -0.928 18.061 19.000 -0.017 0.000 0.822 37 A HN 0.375 nan 8.150 nan 0.000 0.444 38 L N -0.577 120.659 121.223 0.022 0.000 2.017 38 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 38 L C 2.653 179.574 176.870 0.085 0.000 1.073 38 L CA 1.265 56.121 54.840 0.027 0.000 0.745 38 L CB -0.627 41.433 42.059 0.000 0.000 0.894 38 L HN 0.397 nan 8.230 nan 0.000 0.432 39 L N -0.581 120.682 121.223 0.066 0.000 1.989 39 L HA -0.217 4.123 4.340 -0.000 0.000 0.211 39 L C 2.649 179.561 176.870 0.069 0.000 1.071 39 L CA 1.384 56.259 54.840 0.058 0.000 0.749 39 L CB -0.639 41.444 42.059 0.039 0.000 0.890 39 L HN 0.238 nan 8.230 nan 0.000 0.431 40 R N -0.827 119.724 120.500 0.084 0.000 2.341 40 R HA -0.123 4.217 4.340 -0.000 0.000 0.213 40 R C 1.179 177.472 176.300 -0.012 0.000 1.082 40 R CA 0.667 56.792 56.100 0.042 0.000 1.017 40 R CB -0.268 30.055 30.300 0.039 0.000 0.860 40 R HN 0.468 nan 8.270 nan 0.000 0.473 41 H N -1.506 117.565 119.070 0.002 0.000 2.652 41 H HA 0.187 4.743 4.556 -0.000 0.000 0.274 41 H C 1.133 176.464 175.328 0.004 0.000 1.021 41 H CA 0.651 56.700 56.048 0.002 0.000 1.187 41 H CB 1.231 30.994 29.762 0.002 0.000 1.505 41 H HN 0.386 nan 8.280 nan 0.000 0.530 42 G N -0.083 108.766 108.800 0.081 0.000 2.179 42 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.220 42 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.220 42 G C 0.027 174.958 174.900 0.051 0.000 0.990 42 G CA 0.141 45.272 45.100 0.050 0.000 0.646 42 G HN 0.194 nan 8.290 nan 0.000 0.517 43 V N 1.470 121.421 119.914 0.063 0.000 2.614 43 V HA 0.436 4.556 4.120 -0.000 0.000 0.291 43 V C 0.589 176.706 176.094 0.039 0.000 1.049 43 V CA 0.210 62.538 62.300 0.048 0.000 1.038 43 V CB 1.604 33.454 31.823 0.045 0.000 0.980 43 V HN 0.413 nan 8.190 nan 0.000 0.481 44 D N 2.872 123.293 120.400 0.034 0.000 2.277 44 D HA 0.110 4.750 4.640 -0.000 0.000 0.249 44 D C 1.285 177.605 176.300 0.032 0.000 1.134 44 D CA 0.264 54.282 54.000 0.030 0.000 0.863 44 D CB 1.712 42.527 40.800 0.025 0.000 1.143 44 D HN 0.631 nan 8.370 nan 0.000 0.458 45 T N 2.946 117.518 114.554 0.030 0.000 2.760 45 T HA -0.258 4.092 4.350 -0.000 0.000 0.269 45 T C 1.196 175.918 174.700 0.036 0.000 1.047 45 T CA 2.162 64.281 62.100 0.031 0.000 1.139 45 T CB -0.317 68.568 68.868 0.028 0.000 0.855 45 T HN 0.497 nan 8.240 nan 0.000 0.471 46 N N 0.716 119.437 118.700 0.034 0.000 2.457 46 N HA 0.022 4.762 4.740 -0.000 0.000 0.180 46 N C 0.967 176.505 175.510 0.047 0.000 1.050 46 N CA 0.758 53.831 53.050 0.038 0.000 0.906 46 N CB 0.115 38.619 38.487 0.029 0.000 0.968 46 N HN 0.394 nan 8.380 nan 0.000 0.445 47 D N 0.259 120.688 120.400 0.048 0.000 2.319 47 D HA 0.110 4.750 4.640 -0.000 0.000 0.230 47 D C -0.233 176.123 176.300 0.093 0.000 1.094 47 D CA 0.350 54.387 54.000 0.061 0.000 0.856 47 D CB 0.348 41.178 40.800 0.049 0.000 0.915 47 D HN 0.326 nan 8.370 nan 0.000 0.517 48 I N 1.354 121.972 120.570 0.079 0.000 2.382 48 I HA 0.166 4.336 4.170 -0.000 0.000 0.286 48 I C -0.482 175.676 176.117 0.069 0.000 1.002 48 I CA -0.728 60.612 61.300 0.067 0.000 1.135 48 I CB 1.667 39.684 38.000 0.030 0.000 1.288 48 I HN -0.387 nan 8.210 nan 0.000 0.448 49 D N 6.521 126.968 120.400 0.078 0.000 2.256 49 D HA 0.416 5.056 4.640 -0.000 0.000 0.240 49 D C -0.486 175.781 176.300 -0.056 0.000 1.062 49 D CA -0.225 53.811 54.000 0.060 0.000 0.832 49 D CB 2.904 43.811 40.800 0.178 0.000 1.135 49 D HN 0.051 nan 8.370 nan 0.000 0.484 50 V N 1.257 121.151 119.914 -0.034 0.000 2.417 50 V HA 0.707 4.826 4.120 -0.000 0.000 0.291 50 V C -0.008 176.039 176.094 -0.078 0.000 1.024 50 V CA -0.803 61.429 62.300 -0.112 0.000 0.861 50 V CB 1.544 33.305 31.823 -0.102 0.000 0.985 50 V HN 0.690 nan 8.190 nan 0.000 0.436 51 A N 4.527 127.255 122.820 -0.154 0.000 2.318 51 A HA 0.768 5.088 4.320 -0.000 0.000 0.317 51 A C -1.377 176.142 177.584 -0.108 0.000 1.159 51 A CA -0.506 51.505 52.037 -0.043 0.000 0.799 51 A CB 0.650 19.644 19.000 -0.011 0.000 1.194 51 A HN 0.806 nan 8.150 nan 0.000 0.479 52 W N 2.072 123.393 121.300 0.035 0.000 2.417 52 W HA 0.516 5.176 4.660 -0.000 0.000 0.317 52 W C 0.139 176.692 176.519 0.058 0.000 1.121 52 W CA -0.191 57.180 57.345 0.042 0.000 1.208 52 W CB 1.953 31.435 29.460 0.037 0.000 1.253 52 W HN 0.706 nan 8.180 nan 0.000 0.533 53 V N 1.642 121.738 119.914 0.303 0.000 3.001 53 V HA 0.558 4.678 4.120 -0.000 0.000 0.314 53 V C -2.308 173.935 176.094 0.248 0.000 1.099 53 V CA -2.709 59.726 62.300 0.225 0.000 0.989 53 V CB 1.772 33.694 31.823 0.164 0.000 1.040 53 V HN 0.311 nan 8.190 nan 0.000 0.434 54 P HA 0.056 nan 4.420 nan 0.000 0.208 54 P C 0.659 178.128 177.300 0.283 0.000 1.180 54 P CA 2.318 65.543 63.100 0.208 0.000 0.935 54 P CB -0.072 31.722 31.700 0.156 0.000 0.785 55 G N -3.350 105.600 108.800 0.250 0.000 3.042 55 G HA2 0.481 4.441 3.960 -0.000 0.000 0.278 55 G HA3 0.481 4.441 3.960 -0.000 0.000 0.278 55 G C 0.549 175.549 174.900 0.166 0.000 1.371 55 G CA 0.059 45.304 45.100 0.241 0.000 1.009 55 G HN 0.166 nan 8.290 nan 0.000 0.523 56 A N -0.835 122.043 122.820 0.097 0.000 2.019 56 A HA 0.050 4.370 4.320 -0.000 0.000 0.219 56 A C 1.945 179.580 177.584 0.085 0.000 1.164 56 A CA 1.546 53.619 52.037 0.061 0.000 0.644 56 A CB -0.537 18.460 19.000 -0.006 0.000 0.805 56 A HN 0.635 nan 8.150 nan 0.000 0.449 57 F N 0.644 120.584 119.950 -0.016 0.000 2.216 57 F HA -0.122 4.405 4.527 -0.000 0.000 0.300 57 F C 1.997 177.813 175.800 0.026 0.000 1.085 57 F CA 1.957 59.952 58.000 -0.007 0.000 1.326 57 F CB 0.062 39.054 39.000 -0.014 0.000 1.027 57 F HN 0.246 nan 8.300 nan 0.000 0.497 58 E N 0.205 120.555 120.200 0.250 0.000 2.216 58 E HA -0.062 4.288 4.350 -0.000 0.000 0.192 58 E C 2.288 178.984 176.600 0.160 0.000 0.988 58 E CA 0.700 57.211 56.400 0.184 0.000 0.834 58 E CB -0.305 29.480 29.700 0.143 0.000 0.772 58 E HN 0.416 nan 8.360 nan 0.000 0.479 59 I N 1.297 121.931 120.570 0.106 0.000 2.145 59 I HA -0.280 3.890 4.170 -0.000 0.000 0.244 59 I C -0.760 175.396 176.117 0.066 0.000 1.075 59 I CA 1.456 62.797 61.300 0.068 0.000 1.332 59 I CB -1.431 36.587 38.000 0.030 0.000 1.033 59 I HN 0.139 nan 8.210 nan 0.000 0.410 60 P HA -0.219 nan 4.420 nan 0.000 0.215 60 P C 1.769 179.117 177.300 0.080 0.000 1.157 60 P CA 1.502 64.615 63.100 0.021 0.000 0.868 60 P CB -0.134 31.539 31.700 -0.044 0.000 0.788 61 F N 0.678 120.618 119.950 -0.017 0.000 2.095 61 F HA -0.239 4.288 4.527 -0.000 0.000 0.298 61 F C 2.166 177.972 175.800 0.010 0.000 1.104 61 F CA 1.949 59.955 58.000 0.009 0.000 1.232 61 F CB -0.810 38.216 39.000 0.043 0.000 0.987 61 F HN -0.140 nan 8.300 nan 0.000 0.475 62 A N 0.170 123.151 122.820 0.268 0.000 1.897 62 A HA 0.029 4.349 4.320 -0.000 0.000 0.215 62 A C 2.365 179.944 177.584 -0.009 0.000 1.181 62 A CA 1.446 53.559 52.037 0.127 0.000 0.620 62 A CB -1.521 17.571 19.000 0.153 0.000 0.821 62 A HN 0.510 nan 8.150 nan 0.000 0.443 63 A N 0.104 122.916 122.820 -0.013 0.000 1.902 63 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 63 A C 2.118 179.664 177.584 -0.064 0.000 1.181 63 A CA 2.152 54.157 52.037 -0.053 0.000 0.623 63 A CB -0.456 18.521 19.000 -0.039 0.000 0.818 63 A HN 0.573 nan 8.150 nan 0.000 0.443 64 K N -0.127 120.226 120.400 -0.079 0.000 2.025 64 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 64 K C 2.034 178.571 176.600 -0.107 0.000 1.049 64 K CA 1.612 57.843 56.287 -0.094 0.000 0.933 64 K CB -0.170 32.257 32.500 -0.121 0.000 0.714 64 K HN 0.395 nan 8.250 nan 0.000 0.438 65 K N 0.139 120.439 120.400 -0.168 0.000 2.057 65 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 65 K C 2.228 178.810 176.600 -0.030 0.000 1.049 65 K CA 1.788 57.990 56.287 -0.142 0.000 0.931 65 K CB -0.126 32.243 32.500 -0.218 0.000 0.714 65 K HN 0.279 nan 8.250 nan 0.000 0.440 66 M N 0.206 119.801 119.600 -0.008 0.000 2.117 66 M HA -0.135 4.345 4.480 -0.000 0.000 0.262 66 M C 2.468 178.878 176.300 0.183 0.000 1.065 66 M CA 1.453 56.805 55.300 0.088 0.000 1.114 66 M CB -0.434 32.116 32.600 -0.083 0.000 1.361 66 M HN 0.173 nan 8.290 nan 0.000 0.408 67 A N 0.256 123.120 122.820 0.072 0.000 1.933 67 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 67 A C 1.875 179.505 177.584 0.076 0.000 1.175 67 A CA 1.588 53.681 52.037 0.095 0.000 0.628 67 A CB -0.672 18.341 19.000 0.022 0.000 0.814 67 A HN 0.528 nan 8.150 nan 0.000 0.444 68 E N -0.524 119.694 120.200 0.030 0.000 2.204 68 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 68 E C 1.994 178.602 176.600 0.013 0.000 0.990 68 E CA 1.393 57.796 56.400 0.006 0.000 0.821 68 E CB -0.290 29.395 29.700 -0.026 0.000 0.750 68 E HN 0.846 nan 8.360 nan 0.000 0.477 69 T N -1.156 113.420 114.554 0.038 0.000 3.098 69 T HA -0.092 4.258 4.350 -0.000 0.000 0.266 69 T C 0.929 175.606 174.700 -0.037 0.000 1.145 69 T CA 0.571 62.673 62.100 0.003 0.000 1.092 69 T CB -0.244 68.633 68.868 0.016 0.000 0.908 69 T HN 0.103 nan 8.240 nan 0.000 0.526 70 K N 0.050 120.447 120.400 -0.006 0.000 3.104 70 K HA -0.258 4.062 4.320 -0.000 0.000 0.285 70 K C 1.158 177.698 176.600 -0.099 0.000 1.136 70 K CA 1.266 57.539 56.287 -0.024 0.000 0.842 70 K CB -1.002 31.484 32.500 -0.024 0.000 1.217 70 K HN 0.584 nan 8.250 nan 0.000 0.467 71 K N 0.298 120.556 120.400 -0.238 0.000 2.459 71 K HA -0.017 4.303 4.320 -0.000 0.000 0.193 71 K C -0.342 175.873 176.600 -0.642 0.000 1.030 71 K CA 0.531 56.520 56.287 -0.496 0.000 1.026 71 K CB 0.291 32.350 32.500 -0.734 0.000 0.809 71 K HN 0.157 nan 8.250 nan 0.000 0.504 72 Y N -0.138 120.158 120.300 -0.008 0.000 2.485 72 Y HA 0.211 4.761 4.550 -0.000 0.000 0.345 72 Y C 0.538 176.435 175.900 -0.005 0.000 0.998 72 Y CA -1.212 56.883 58.100 -0.008 0.000 1.059 72 Y CB 1.706 40.159 38.460 -0.012 0.000 1.234 72 Y HN -0.112 nan 8.280 nan 0.000 0.461 73 D N 1.153 121.647 120.400 0.156 0.000 2.249 73 D HA 0.224 4.864 4.640 -0.000 0.000 0.205 73 D C 0.209 176.557 176.300 0.080 0.000 0.962 73 D CA 0.990 55.044 54.000 0.089 0.000 0.860 73 D CB 0.479 41.317 40.800 0.064 0.000 0.955 73 D HN 0.532 nan 8.370 nan 0.000 0.505 74 A N -0.066 122.806 122.820 0.087 0.000 2.608 74 A HA 0.631 4.951 4.320 -0.000 0.000 0.292 74 A C -1.568 176.013 177.584 -0.004 0.000 1.066 74 A CA -0.596 51.464 52.037 0.037 0.000 0.676 74 A CB 1.244 20.255 19.000 0.017 0.000 1.277 74 A HN 0.003 nan 8.150 nan 0.000 0.413 75 I N 1.410 121.954 120.570 -0.043 0.000 2.498 75 I HA 0.415 4.585 4.170 -0.000 0.000 0.290 75 I C -0.974 175.089 176.117 -0.091 0.000 1.032 75 I CA -0.426 60.807 61.300 -0.112 0.000 1.073 75 I CB 1.885 39.810 38.000 -0.125 0.000 1.251 75 I HN 0.511 nan 8.210 nan 0.000 0.426 76 I N 5.211 125.709 120.570 -0.119 0.000 2.339 76 I HA 0.257 4.427 4.170 -0.000 0.000 0.290 76 I C 0.229 176.273 176.117 -0.122 0.000 0.994 76 I CA -0.424 60.813 61.300 -0.105 0.000 1.191 76 I CB 1.818 39.750 38.000 -0.113 0.000 1.343 76 I HN 0.544 nan 8.210 nan 0.000 0.458 77 T N 4.754 119.253 114.554 -0.093 0.000 2.767 77 T HA 0.660 5.010 4.350 -0.000 0.000 0.284 77 T C -0.625 173.993 174.700 -0.137 0.000 0.973 77 T CA -0.701 61.340 62.100 -0.097 0.000 0.996 77 T CB 1.398 70.249 68.868 -0.028 0.000 0.927 77 T HN 0.152 nan 8.240 nan 0.000 0.456 78 L N 3.061 124.190 121.223 -0.157 0.000 2.376 78 L HA 0.871 5.211 4.340 -0.000 0.000 0.275 78 L C 0.395 177.189 176.870 -0.126 0.000 0.987 78 L CA -0.114 54.629 54.840 -0.162 0.000 0.828 78 L CB 1.460 43.410 42.059 -0.181 0.000 1.249 78 L HN 1.171 nan 8.230 nan 0.000 0.409 79 G N 1.042 109.777 108.800 -0.108 0.000 2.660 79 G HA2 0.680 4.640 3.960 -0.000 0.000 0.290 79 G HA3 0.680 4.640 3.960 -0.000 0.000 0.290 79 G C -1.532 173.352 174.900 -0.027 0.000 1.432 79 G CA -0.432 44.644 45.100 -0.041 0.000 0.807 79 G HN 0.275 nan 8.290 nan 0.000 0.485 80 T N 0.466 115.044 114.554 0.040 0.000 3.066 80 T HA 0.461 4.811 4.350 -0.000 0.000 0.318 80 T C -0.840 173.907 174.700 0.078 0.000 0.979 80 T CA -0.256 61.882 62.100 0.064 0.000 1.025 80 T CB 1.367 70.308 68.868 0.121 0.000 1.002 80 T HN 0.492 nan 8.240 nan 0.000 0.453 81 V N 5.444 125.381 119.914 0.039 0.000 2.347 81 V HA 0.534 4.654 4.120 -0.000 0.000 0.280 81 V C -0.103 176.119 176.094 0.212 0.000 1.021 81 V CA -0.753 61.566 62.300 0.031 0.000 0.847 81 V CB 1.161 32.911 31.823 -0.122 0.000 0.990 81 V HN 0.778 nan 8.190 nan 0.000 0.444 82 I N 4.652 125.357 120.570 0.225 0.000 2.354 82 I HA 0.490 4.660 4.170 -0.000 0.000 0.292 82 I C 0.586 176.817 176.117 0.191 0.000 0.989 82 I CA -0.645 60.782 61.300 0.211 0.000 1.188 82 I CB 1.414 39.504 38.000 0.149 0.000 1.342 82 I HN 0.605 nan 8.210 nan 0.000 0.457 83 R N 4.007 124.456 120.500 -0.086 0.000 2.698 83 R HA 0.290 4.630 4.340 -0.000 0.000 0.266 83 R C 0.231 176.474 176.300 -0.094 0.000 1.026 83 R CA 0.473 56.351 56.100 -0.370 0.000 1.102 83 R CB 0.580 30.352 30.300 -0.879 0.000 0.978 83 R HN 0.889 nan 8.270 nan 0.000 0.436 84 G N 0.802 109.588 108.800 -0.022 0.000 3.211 84 G HA2 0.443 4.403 3.960 -0.000 0.000 0.167 84 G HA3 0.443 4.403 3.960 -0.000 0.000 0.167 84 G C -0.068 174.833 174.900 0.002 0.000 1.212 84 G CA 0.060 45.174 45.100 0.024 0.000 0.928 84 G HN 0.669 nan 8.290 nan 0.000 0.607 85 A N -1.095 121.741 122.820 0.026 0.000 2.132 85 A HA 0.399 4.719 4.320 -0.000 0.000 0.213 85 A C 1.527 179.131 177.584 0.033 0.000 1.154 85 A CA 1.841 53.888 52.037 0.018 0.000 0.753 85 A CB -0.668 18.343 19.000 0.019 0.000 0.826 85 A HN 1.035 nan 8.150 nan 0.000 0.469 86 T N -4.356 110.237 114.554 0.065 0.000 2.870 86 T HA 0.390 4.740 4.350 -0.000 0.000 0.277 86 T C 0.913 175.684 174.700 0.118 0.000 1.000 86 T CA 0.404 62.561 62.100 0.095 0.000 0.982 86 T CB 0.956 69.897 68.868 0.121 0.000 1.249 86 T HN 0.282 nan 8.240 nan 0.000 0.589 87 T N -2.546 112.094 114.554 0.144 0.000 3.148 87 T HA 0.040 4.390 4.350 -0.000 0.000 0.253 87 T C 1.491 176.222 174.700 0.053 0.000 1.134 87 T CA 0.748 62.889 62.100 0.069 0.000 1.051 87 T CB -0.873 68.022 68.868 0.045 0.000 0.959 87 T HN 0.804 nan 8.240 nan 0.000 0.525 88 H N 0.991 120.149 119.070 0.146 0.000 2.325 88 H HA -0.240 4.316 4.556 -0.000 0.000 0.293 88 H C 1.749 177.135 175.328 0.098 0.000 1.106 88 H CA 2.425 58.595 56.048 0.203 0.000 1.247 88 H CB -0.846 29.002 29.762 0.143 0.000 1.359 88 H HN 0.560 nan 8.280 nan 0.000 0.488 89 Y N 1.386 121.654 120.300 -0.053 0.000 2.096 89 Y HA -0.351 4.199 4.550 -0.000 0.000 0.278 89 Y C 2.066 177.835 175.900 -0.219 0.000 1.192 89 Y CA 2.286 60.307 58.100 -0.131 0.000 1.143 89 Y CB -0.524 37.897 38.460 -0.064 0.000 0.963 89 Y HN 0.340 nan 8.280 nan 0.000 0.505 90 D N -0.542 119.740 120.400 -0.196 0.000 2.106 90 D HA -0.237 4.403 4.640 -0.000 0.000 0.191 90 D C 2.013 178.020 176.300 -0.488 0.000 0.997 90 D CA 2.259 56.009 54.000 -0.417 0.000 0.834 90 D CB -0.890 39.571 40.800 -0.565 0.000 0.956 90 D HN 0.484 nan 8.370 nan 0.000 0.448 91 Y N 0.831 121.086 120.300 -0.076 0.000 2.181 91 Y HA -0.111 4.439 4.550 -0.000 0.000 0.288 91 Y C 2.651 178.510 175.900 -0.067 0.000 1.146 91 Y CA 0.205 58.277 58.100 -0.046 0.000 1.164 91 Y CB -1.121 37.344 38.460 0.009 0.000 0.982 91 Y HN -0.157 nan 8.280 nan 0.000 0.515 92 V N -1.218 118.649 119.914 -0.079 0.000 2.287 92 V HA -0.340 3.780 4.120 -0.000 0.000 0.248 92 V C 2.445 178.445 176.094 -0.157 0.000 1.053 92 V CA 1.818 64.077 62.300 -0.068 0.000 1.027 92 V CB -1.112 30.563 31.823 -0.245 0.000 0.646 92 V HN 0.544 nan 8.190 nan 0.000 0.447 93 C N -0.019 119.101 119.300 -0.301 0.000 2.432 93 C HA -0.135 4.325 4.460 -0.000 0.000 0.277 93 C C 2.739 177.623 174.990 -0.177 0.000 1.249 93 C CA 0.972 59.821 59.018 -0.281 0.000 1.725 93 C CB -1.465 25.977 27.740 -0.496 0.000 2.028 93 C HN 0.622 nan 8.230 nan 0.000 0.477 94 N N 0.761 119.357 118.700 -0.174 0.000 2.039 94 N HA -0.123 4.617 4.740 -0.000 0.000 0.193 94 N C 1.701 177.122 175.510 -0.148 0.000 1.044 94 N CA 1.309 54.280 53.050 -0.132 0.000 0.847 94 N CB -0.464 37.976 38.487 -0.078 0.000 1.030 94 N HN 0.515 nan 8.380 nan 0.000 0.422 95 E N 1.245 121.349 120.200 -0.159 0.000 2.085 95 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 95 E C 1.921 178.334 176.600 -0.312 0.000 0.994 95 E CA 0.793 57.019 56.400 -0.290 0.000 0.801 95 E CB -0.456 28.911 29.700 -0.555 0.000 0.743 95 E HN 0.334 nan 8.360 nan 0.000 0.453 96 A N 1.505 124.175 122.820 -0.250 0.000 1.851 96 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 96 A C 2.461 179.983 177.584 -0.103 0.000 1.195 96 A CA 2.559 54.511 52.037 -0.141 0.000 0.622 96 A CB -0.880 18.099 19.000 -0.034 0.000 0.831 96 A HN 0.288 nan 8.150 nan 0.000 0.444 97 A N -0.571 122.162 122.820 -0.145 0.000 1.933 97 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 97 A C 2.137 179.516 177.584 -0.342 0.000 1.175 97 A CA 2.150 53.932 52.037 -0.426 0.000 0.628 97 A CB -0.469 18.193 19.000 -0.563 0.000 0.814 97 A HN 0.587 nan 8.150 nan 0.000 0.444 98 K N -0.825 119.433 120.400 -0.237 0.000 2.002 98 K HA -0.100 4.220 4.320 -0.000 0.000 0.209 98 K C 2.051 178.554 176.600 -0.160 0.000 1.048 98 K CA 1.455 57.631 56.287 -0.185 0.000 0.930 98 K CB -0.520 31.889 32.500 -0.152 0.000 0.714 98 K HN 0.383 nan 8.250 nan 0.000 0.438 99 G N 0.926 109.631 108.800 -0.158 0.000 2.403 99 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.216 99 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.216 99 G C 1.479 176.323 174.900 -0.094 0.000 1.154 99 G CA 0.608 45.635 45.100 -0.121 0.000 0.784 99 G HN 0.254 nan 8.290 nan 0.000 0.538 100 I N 1.202 121.717 120.570 -0.092 0.000 2.361 100 I HA -0.151 4.019 4.170 -0.000 0.000 0.251 100 I C 3.149 179.220 176.117 -0.077 0.000 1.133 100 I CA 0.842 62.113 61.300 -0.049 0.000 1.413 100 I CB -0.052 37.968 38.000 0.034 0.000 1.073 100 I HN 0.265 nan 8.210 nan 0.000 0.424 101 A N -0.202 122.538 122.820 -0.133 0.000 1.898 101 A HA -0.204 4.116 4.320 -0.000 0.000 0.214 101 A C 2.268 179.795 177.584 -0.095 0.000 1.183 101 A CA 1.055 53.015 52.037 -0.129 0.000 0.622 101 A CB -0.489 18.407 19.000 -0.173 0.000 0.824 101 A HN 0.396 nan 8.150 nan 0.000 0.444 102 Q N -0.712 119.033 119.800 -0.092 0.000 2.297 102 Q HA -0.019 4.321 4.340 -0.000 0.000 0.204 102 Q C 2.138 178.101 176.000 -0.062 0.000 0.962 102 Q CA 0.846 56.605 55.803 -0.073 0.000 0.879 102 Q CB -0.236 28.460 28.738 -0.070 0.000 0.947 102 Q HN 0.658 nan 8.270 nan 0.000 0.462 103 A N 0.791 123.575 122.820 -0.060 0.000 1.858 103 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 103 A C 2.256 179.814 177.584 -0.044 0.000 1.190 103 A CA 1.702 53.708 52.037 -0.052 0.000 0.617 103 A CB -0.994 17.977 19.000 -0.048 0.000 0.827 103 A HN 0.487 nan 8.150 nan 0.000 0.443 104 A N 0.023 122.817 122.820 -0.043 0.000 1.940 104 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 104 A C 2.046 179.604 177.584 -0.043 0.000 1.176 104 A CA 1.866 53.881 52.037 -0.037 0.000 0.631 104 A CB -0.925 18.053 19.000 -0.036 0.000 0.814 104 A HN 0.761 nan 8.150 nan 0.000 0.446 105 N N -0.435 118.234 118.700 -0.053 0.000 2.013 105 N HA -0.207 4.533 4.740 -0.000 0.000 0.195 105 N C 1.891 177.372 175.510 -0.048 0.000 1.051 105 N CA 2.641 55.657 53.050 -0.056 0.000 0.851 105 N CB -0.261 38.190 38.487 -0.060 0.000 1.044 105 N HN 0.546 nan 8.380 nan 0.000 0.422 106 T N -3.176 111.351 114.554 -0.044 0.000 2.995 106 T HA -0.033 4.317 4.350 -0.000 0.000 0.269 106 T C 1.863 176.544 174.700 -0.032 0.000 1.091 106 T CA 1.440 63.517 62.100 -0.038 0.000 1.128 106 T CB -0.266 68.579 68.868 -0.039 0.000 0.891 106 T HN 0.100 nan 8.240 nan 0.000 0.492 107 T N -0.380 114.156 114.554 -0.030 0.000 3.037 107 T HA 0.413 4.763 4.350 -0.000 0.000 0.252 107 T C 1.704 176.397 174.700 -0.012 0.000 1.073 107 T CA 1.063 63.151 62.100 -0.020 0.000 1.091 107 T CB -0.763 68.095 68.868 -0.016 0.000 0.935 107 T HN 0.759 nan 8.240 nan 0.000 0.488 108 G N 0.734 109.523 108.800 -0.019 0.000 2.234 108 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.260 108 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.260 108 G C 0.245 175.145 174.900 0.001 0.000 0.987 108 G CA 0.399 45.490 45.100 -0.014 0.000 0.625 108 G HN 0.603 nan 8.290 nan 0.000 0.532 109 V N 2.176 122.095 119.914 0.007 0.000 2.465 109 V HA 0.468 4.588 4.120 -0.000 0.000 0.279 109 V C -1.703 174.398 176.094 0.012 0.000 1.045 109 V CA -1.619 60.695 62.300 0.023 0.000 0.938 109 V CB 1.519 33.366 31.823 0.040 0.000 0.986 109 V HN 0.087 nan 8.190 nan 0.000 0.467 110 P HA 0.147 nan 4.420 nan 0.000 0.267 110 P C -0.807 176.493 177.300 0.001 0.000 1.209 110 P CA 0.137 63.243 63.100 0.010 0.000 0.763 110 P CB 0.506 32.219 31.700 0.023 0.000 0.816 111 V N 5.890 125.801 119.914 -0.006 0.000 2.325 111 V HA 0.209 4.329 4.120 -0.000 0.000 0.280 111 V C 0.216 176.318 176.094 0.014 0.000 1.016 111 V CA -0.737 61.558 62.300 -0.008 0.000 0.818 111 V CB 1.033 32.847 31.823 -0.016 0.000 1.019 111 V HN 0.398 nan 8.190 nan 0.000 0.434 112 I N 4.645 125.221 120.570 0.011 0.000 2.533 112 I HA 0.147 4.317 4.170 -0.000 0.000 0.284 112 I C 0.050 176.217 176.117 0.084 0.000 1.109 112 I CA -0.103 61.217 61.300 0.034 0.000 1.412 112 I CB 0.243 38.239 38.000 -0.008 0.000 1.396 112 I HN 0.519 nan 8.210 nan 0.000 0.543 113 F N 6.217 126.133 119.950 -0.056 0.000 2.405 113 F HA 0.514 5.041 4.527 -0.000 0.000 0.358 113 F C 0.902 176.670 175.800 -0.053 0.000 1.151 113 F CA -0.948 57.017 58.000 -0.058 0.000 1.161 113 F CB 0.462 39.429 39.000 -0.055 0.000 1.245 113 F HN 0.488 nan 8.300 nan 0.000 0.545 114 G N 7.580 116.152 108.800 -0.380 0.000 4.433 114 G HA2 0.285 4.245 3.960 -0.000 0.000 0.304 114 G HA3 0.285 4.245 3.960 -0.000 0.000 0.304 114 G C -0.157 174.454 174.900 -0.482 0.000 1.254 114 G CA -0.256 44.606 45.100 -0.397 0.000 0.999 114 G HN 0.537 nan 8.290 nan 0.000 0.576 115 I N 1.498 121.543 120.570 -0.876 0.000 2.304 115 I HA 0.167 4.337 4.170 -0.000 0.000 0.291 115 I C -0.042 175.808 176.117 -0.444 0.000 1.018 115 I CA -0.712 60.254 61.300 -0.557 0.000 1.260 115 I CB 1.952 39.695 38.000 -0.428 0.000 1.390 115 I HN -0.237 nan 8.210 nan 0.000 0.475 116 V N 6.011 125.796 119.914 -0.215 0.000 2.439 116 V HA 0.123 4.243 4.120 -0.000 0.000 0.271 116 V C 0.552 176.628 176.094 -0.030 0.000 1.040 116 V CA -0.070 62.168 62.300 -0.104 0.000 1.002 116 V CB 0.977 32.774 31.823 -0.043 0.000 1.000 116 V HN 0.831 nan 8.190 nan 0.000 0.477 117 T N 1.203 115.766 114.554 0.014 0.000 2.893 117 T HA 0.613 4.963 4.350 -0.000 0.000 0.324 117 T C -0.148 174.670 174.700 0.198 0.000 1.082 117 T CA -0.547 61.622 62.100 0.115 0.000 0.983 117 T CB 1.110 70.015 68.868 0.062 0.000 1.005 117 T HN 0.739 nan 8.240 nan 0.000 0.475 118 T N 0.112 114.791 114.554 0.209 0.000 2.927 118 T HA 0.563 4.912 4.350 -0.000 0.000 0.286 118 T C 0.546 175.263 174.700 0.028 0.000 1.040 118 T CA -0.880 61.289 62.100 0.115 0.000 1.010 118 T CB 1.855 70.767 68.868 0.072 0.000 1.177 118 T HN 0.286 nan 8.240 nan 0.000 0.546 119 E N 0.731 120.908 120.200 -0.038 0.000 2.276 119 E HA 0.140 4.490 4.350 -0.000 0.000 0.193 119 E C 0.170 176.726 176.600 -0.074 0.000 0.983 119 E CA 0.625 56.953 56.400 -0.120 0.000 0.861 119 E CB -0.051 29.595 29.700 -0.090 0.000 0.817 119 E HN 0.805 nan 8.360 nan 0.000 0.485 120 N N -1.727 116.960 118.700 -0.020 0.000 2.934 120 N HA 0.226 4.966 4.740 -0.000 0.000 0.253 120 N C 0.399 175.923 175.510 0.024 0.000 1.466 120 N CA -0.635 52.413 53.050 -0.003 0.000 0.858 120 N CB 0.326 38.807 38.487 -0.010 0.000 1.459 120 N HN -0.264 nan 8.380 nan 0.000 0.532 121 I N -0.337 120.247 120.570 0.023 0.000 2.264 121 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 121 I C 2.211 178.355 176.117 0.044 0.000 1.111 121 I CA 1.399 62.720 61.300 0.034 0.000 1.382 121 I CB -0.213 37.785 38.000 -0.003 0.000 1.060 121 I HN 0.705 nan 8.210 nan 0.000 0.418 122 E N 0.791 121.008 120.200 0.029 0.000 2.051 122 E HA -0.270 4.080 4.350 -0.000 0.000 0.192 122 E C 2.181 178.804 176.600 0.039 0.000 0.991 122 E CA 1.332 57.752 56.400 0.033 0.000 0.799 122 E CB 0.022 29.734 29.700 0.020 0.000 0.748 122 E HN 0.573 nan 8.360 nan 0.000 0.449 123 Q N -0.406 119.414 119.800 0.033 0.000 2.224 123 Q HA -0.103 4.237 4.340 -0.000 0.000 0.203 123 Q C 2.009 178.036 176.000 0.044 0.000 0.970 123 Q CA 0.947 56.770 55.803 0.033 0.000 0.865 123 Q CB -0.002 28.752 28.738 0.027 0.000 0.922 123 Q HN 0.237 nan 8.270 nan 0.000 0.445 124 A N 1.186 124.042 122.820 0.059 0.000 1.854 124 A HA -0.124 4.196 4.320 -0.000 0.000 0.214 124 A C 2.028 179.659 177.584 0.079 0.000 1.192 124 A CA 0.906 52.988 52.037 0.075 0.000 0.611 124 A CB -0.507 18.554 19.000 0.102 0.000 0.832 124 A HN 0.270 nan 8.150 nan 0.000 0.442 125 I N -0.520 120.107 120.570 0.094 0.000 2.361 125 I HA -0.247 3.923 4.170 -0.000 0.000 0.251 125 I C 2.471 178.624 176.117 0.060 0.000 1.133 125 I CA 1.610 62.969 61.300 0.099 0.000 1.413 125 I CB -0.365 37.708 38.000 0.122 0.000 1.073 125 I HN 0.505 nan 8.210 nan 0.000 0.424 126 E N 1.257 121.486 120.200 0.049 0.000 2.118 126 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 126 E C 1.851 178.466 176.600 0.025 0.000 0.992 126 E CA 1.267 57.687 56.400 0.033 0.000 0.804 126 E CB 0.140 29.858 29.700 0.029 0.000 0.741 126 E HN 0.412 nan 8.360 nan 0.000 0.458 127 R N -1.133 119.382 120.500 0.024 0.000 2.393 127 R HA 0.258 4.598 4.340 -0.000 0.000 0.244 127 R C 0.335 176.639 176.300 0.006 0.000 0.920 127 R CA 0.376 56.482 56.100 0.011 0.000 1.076 127 R CB 1.051 31.354 30.300 0.005 0.000 1.119 127 R HN -0.044 nan 8.270 nan 0.000 0.524 128 A N 0.564 123.395 122.820 0.017 0.000 2.701 128 A HA 0.492 4.812 4.320 -0.000 0.000 0.297 128 A C 0.698 178.284 177.584 0.003 0.000 1.197 128 A CA 0.008 52.051 52.037 0.010 0.000 0.963 128 A CB 0.248 19.264 19.000 0.027 0.000 1.175 128 A HN 0.271 nan 8.150 nan 0.000 0.531 129 G N -0.841 107.962 108.800 0.004 0.000 2.245 129 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.130 129 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.130 129 G C 0.079 174.985 174.900 0.009 0.000 1.040 129 G CA 0.176 45.277 45.100 0.002 0.000 0.713 129 G HN 0.595 nan 8.290 nan 0.000 0.488 130 T N -0.709 113.853 114.554 0.013 0.000 2.501 130 T HA 0.379 4.729 4.350 -0.000 0.000 0.201 130 T C 1.715 176.423 174.700 0.015 0.000 0.734 130 T CA 0.135 62.245 62.100 0.017 0.000 1.356 130 T CB 0.396 69.279 68.868 0.026 0.000 1.754 130 T HN -0.007 nan 8.240 nan 0.000 0.455 131 K N 1.793 122.203 120.400 0.017 0.000 2.034 131 K HA -0.069 4.251 4.320 -0.000 0.000 0.214 131 K C 1.959 178.566 176.600 0.012 0.000 1.051 131 K CA 1.810 58.106 56.287 0.014 0.000 0.931 131 K CB -0.859 31.651 32.500 0.015 0.000 0.715 131 K HN 0.503 nan 8.250 nan 0.000 0.446 132 A N 0.904 123.731 122.820 0.012 0.000 2.302 132 A HA 0.364 4.683 4.320 -0.000 0.000 0.219 132 A C 0.901 178.489 177.584 0.006 0.000 1.243 132 A CA 0.838 52.881 52.037 0.009 0.000 0.856 132 A CB -0.491 18.515 19.000 0.009 0.000 0.893 132 A HN 0.486 nan 8.150 nan 0.000 0.491 133 G N -0.148 108.656 108.800 0.006 0.000 2.615 133 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.218 133 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.218 133 G C -0.490 174.410 174.900 -0.001 0.000 1.339 133 G CA -0.116 44.986 45.100 0.003 0.000 0.884 133 G HN 0.711 nan 8.290 nan 0.000 0.559 134 N N 0.295 118.991 118.700 -0.006 0.000 2.483 134 N HA 0.292 5.031 4.740 -0.000 0.000 0.267 134 N C 1.027 176.521 175.510 -0.026 0.000 0.998 134 N CA -0.348 52.694 53.050 -0.014 0.000 0.918 134 N CB 1.575 40.054 38.487 -0.013 0.000 1.215 134 N HN 0.708 nan 8.380 nan 0.000 0.500 135 K N 2.062 122.441 120.400 -0.035 0.000 2.211 135 K HA -0.104 4.216 4.320 -0.000 0.000 0.204 135 K C 1.554 178.113 176.600 -0.068 0.000 1.047 135 K CA 1.632 57.886 56.287 -0.056 0.000 0.935 135 K CB -0.049 32.404 32.500 -0.077 0.000 0.728 135 K HN 0.669 nan 8.250 nan 0.000 0.452 136 G N 0.222 108.984 108.800 -0.062 0.000 2.418 136 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 136 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 136 G C 1.436 176.298 174.900 -0.063 0.000 1.158 136 G CA 0.791 45.849 45.100 -0.069 0.000 0.771 136 G HN 0.180 nan 8.290 nan 0.000 0.545 137 V N 1.451 121.337 119.914 -0.047 0.000 2.343 137 V HA -0.141 3.979 4.120 -0.000 0.000 0.247 137 V C 2.523 178.582 176.094 -0.059 0.000 1.051 137 V CA 2.082 64.356 62.300 -0.044 0.000 1.036 137 V CB -0.362 31.450 31.823 -0.018 0.000 0.654 137 V HN 0.299 nan 8.190 nan 0.000 0.451 138 D N -0.639 119.732 120.400 -0.049 0.000 2.144 138 D HA -0.150 4.490 4.640 -0.000 0.000 0.199 138 D C 2.142 178.405 176.300 -0.062 0.000 0.984 138 D CA 1.568 55.539 54.000 -0.048 0.000 0.834 138 D CB -0.304 40.475 40.800 -0.035 0.000 0.955 138 D HN 0.453 nan 8.370 nan 0.000 0.465 139 C N 0.981 120.239 119.300 -0.071 0.000 2.457 139 C HA 0.079 4.539 4.460 -0.000 0.000 0.278 139 C C 2.909 177.849 174.990 -0.083 0.000 1.309 139 C CA 0.490 59.464 59.018 -0.073 0.000 1.735 139 C CB -0.830 26.857 27.740 -0.088 0.000 1.992 139 C HN 0.357 nan 8.230 nan 0.000 0.493 140 A N 0.540 123.301 122.820 -0.098 0.000 1.858 140 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 140 A C 2.273 179.760 177.584 -0.163 0.000 1.190 140 A CA 2.252 54.218 52.037 -0.119 0.000 0.617 140 A CB -0.870 18.057 19.000 -0.120 0.000 0.827 140 A HN 0.338 nan 8.150 nan 0.000 0.443 141 V N -0.041 119.752 119.914 -0.201 0.000 2.332 141 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 141 V C 2.787 178.809 176.094 -0.119 0.000 1.055 141 V CA 2.410 64.568 62.300 -0.236 0.000 1.038 141 V CB -0.888 30.826 31.823 -0.183 0.000 0.651 141 V HN 0.558 nan 8.190 nan 0.000 0.450 142 S N -0.139 115.515 115.700 -0.076 0.000 2.382 142 S HA -0.138 4.332 4.470 -0.000 0.000 0.228 142 S C 2.213 176.794 174.600 -0.031 0.000 1.027 142 S CA 1.296 59.474 58.200 -0.038 0.000 0.991 142 S CB -0.441 62.746 63.200 -0.022 0.000 0.823 142 S HN 0.661 nan 8.310 nan 0.000 0.469 143 A N 1.637 124.429 122.820 -0.047 0.000 1.877 143 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 143 A C 2.054 179.623 177.584 -0.023 0.000 1.186 143 A CA 1.268 53.285 52.037 -0.033 0.000 0.620 143 A CB -0.733 18.238 19.000 -0.048 0.000 0.822 143 A HN 0.479 nan 8.150 nan 0.000 0.443 144 I N -0.804 119.739 120.570 -0.046 0.000 2.142 144 I HA -0.281 3.889 4.170 -0.000 0.000 0.240 144 I C 2.631 178.746 176.117 -0.003 0.000 1.078 144 I CA 1.908 63.192 61.300 -0.026 0.000 1.343 144 I CB -0.446 37.520 38.000 -0.056 0.000 1.046 144 I HN 0.544 nan 8.210 nan 0.000 0.405 145 E N 0.774 120.969 120.200 -0.009 0.000 2.049 145 E HA -0.276 4.074 4.350 -0.000 0.000 0.198 145 E C 2.355 178.971 176.600 0.026 0.000 1.007 145 E CA 1.589 57.995 56.400 0.011 0.000 0.809 145 E CB 0.040 29.746 29.700 0.010 0.000 0.749 145 E HN 0.248 nan 8.360 nan 0.000 0.450 146 M N 0.242 119.858 119.600 0.026 0.000 2.202 146 M HA -0.143 4.337 4.480 -0.000 0.000 0.262 146 M C 2.323 178.656 176.300 0.054 0.000 1.063 146 M CA 1.467 56.794 55.300 0.046 0.000 1.097 146 M CB -1.188 31.432 32.600 0.034 0.000 1.382 146 M HN 0.243 nan 8.290 nan 0.000 0.413 147 A N 0.659 123.502 122.820 0.038 0.000 1.858 147 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 147 A C 2.024 179.632 177.584 0.040 0.000 1.190 147 A CA 2.023 54.085 52.037 0.041 0.000 0.617 147 A CB -1.068 17.951 19.000 0.033 0.000 0.827 147 A HN 0.627 nan 8.150 nan 0.000 0.443 148 N N -0.483 118.234 118.700 0.029 0.000 2.084 148 N HA -0.154 4.586 4.740 -0.000 0.000 0.190 148 N C 1.692 177.207 175.510 0.008 0.000 1.030 148 N CA 1.304 54.363 53.050 0.016 0.000 0.849 148 N CB -0.248 38.247 38.487 0.014 0.000 1.012 148 N HN 0.394 nan 8.380 nan 0.000 0.423 149 L N 1.632 122.872 121.223 0.027 0.000 2.131 149 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 149 L C 1.551 178.454 176.870 0.054 0.000 1.092 149 L CA 1.606 56.462 54.840 0.026 0.000 0.759 149 L CB -0.657 41.460 42.059 0.097 0.000 0.903 149 L HN 0.199 nan 8.230 nan 0.000 0.435 150 N N -0.901 117.876 118.700 0.127 0.000 2.520 150 N HA -0.158 4.582 4.740 -0.000 0.000 0.185 150 N C 1.763 177.338 175.510 0.108 0.000 1.068 150 N CA 0.245 53.419 53.050 0.206 0.000 0.911 150 N CB 0.047 38.621 38.487 0.146 0.000 0.961 150 N HN 0.437 nan 8.380 nan 0.000 0.446 151 R N -0.150 120.359 120.500 0.015 0.000 2.090 151 R HA 0.034 4.374 4.340 -0.000 0.000 0.228 151 R C 1.799 178.049 176.300 -0.084 0.000 1.110 151 R CA 0.921 57.011 56.100 -0.018 0.000 0.973 151 R CB -0.060 30.224 30.300 -0.027 0.000 0.869 151 R HN 0.125 nan 8.270 nan 0.000 0.440 152 S N 0.332 115.902 115.700 -0.217 0.000 2.547 152 S HA -0.014 4.456 4.470 -0.000 0.000 0.235 152 S C -0.160 174.105 174.600 -0.557 0.000 0.980 152 S CA 0.723 58.678 58.200 -0.409 0.000 0.941 152 S CB -0.018 62.838 63.200 -0.573 0.000 0.763 152 S HN 0.085 nan 8.310 nan 0.000 0.532 153 F N 2.482 122.431 119.950 -0.002 0.000 2.359 153 F HA 0.453 4.980 4.527 -0.000 0.000 0.370 153 F C 0.557 176.355 175.800 -0.003 0.000 1.077 153 F CA -1.121 56.877 58.000 -0.003 0.000 1.136 153 F CB 0.017 39.015 39.000 -0.003 0.000 1.387 153 F HN -0.091 nan 8.300 nan 0.000 0.468 154 E N 0.000 120.278 120.200 0.130 0.000 2.725 154 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 154 E CA 0.000 56.448 56.400 0.079 0.000 0.976 154 E CB 0.000 29.752 29.700 0.087 0.000 0.812 154 E HN 0.000 nan 8.360 nan 0.000 0.440