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 3ngb_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGGQ MKKPGESMRI ScRASGYEFI DcTLNWIRLA PGKRPEWMGW DATA SEQUENCE LPRGGAVNYA RPLQGRVTMT RDVYSDTAFL ELTVDDTAVY FcTRGKNcDF DATA SEQUENCE EHWGRGTPVI VSSPSTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK AEPKSC 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.054 176.000 0.090 0.000 1.003 1 Q CA 0.000 55.851 55.803 0.079 0.000 1.022 1 Q CB 0.000 28.780 28.738 0.070 0.000 1.108 2 V N 2.503 122.459 119.914 0.070 0.000 2.617 2 V HA 0.226 4.346 4.120 -0.000 0.000 0.304 2 V C 0.190 176.347 176.094 0.104 0.000 1.040 2 V CA 0.560 62.858 62.300 -0.003 0.000 1.149 2 V CB 0.952 32.464 31.823 -0.519 0.000 0.914 2 V HN 0.817 nan 8.190 nan 0.000 0.487 3 Q N 4.036 123.907 119.800 0.118 0.000 2.280 3 Q HA 0.420 4.760 4.340 -0.000 0.000 0.259 3 Q C -2.110 173.955 176.000 0.109 0.000 0.964 3 Q CA -0.874 55.003 55.803 0.123 0.000 0.844 3 Q CB 1.687 30.482 28.738 0.095 0.000 1.334 3 Q HN 0.559 nan 8.270 nan 0.000 0.423 4 L N 4.174 125.460 121.223 0.105 0.000 2.255 4 L HA 0.428 4.768 4.340 -0.000 0.000 0.289 4 L C -0.591 176.312 176.870 0.055 0.000 1.046 4 L CA -0.424 54.457 54.840 0.068 0.000 0.816 4 L CB 1.392 43.475 42.059 0.041 0.000 1.197 4 L HN 0.457 nan 8.230 nan 0.000 0.427 5 V N 4.699 124.628 119.914 0.025 0.000 2.350 5 V HA 0.401 4.521 4.120 -0.000 0.000 0.276 5 V C 0.309 176.411 176.094 0.014 0.000 1.028 5 V CA -0.688 61.626 62.300 0.022 0.000 0.860 5 V CB 1.191 33.017 31.823 0.005 0.000 0.990 5 V HN 0.729 nan 8.190 nan 0.000 0.453 6 Q N 2.225 122.048 119.800 0.038 0.000 2.204 6 Q HA 0.563 4.903 4.340 -0.000 0.000 0.254 6 Q C 0.230 176.259 176.000 0.049 0.000 0.981 6 Q CA -0.629 55.207 55.803 0.055 0.000 0.897 6 Q CB 1.951 30.737 28.738 0.080 0.000 1.273 6 Q HN 0.839 nan 8.270 nan 0.000 0.464 7 S N -0.455 115.282 115.700 0.062 0.000 2.634 7 S HA 0.498 4.968 4.470 -0.000 0.000 0.261 7 S C 0.462 175.084 174.600 0.035 0.000 1.271 7 S CA -0.559 57.669 58.200 0.047 0.000 0.985 7 S CB 0.618 63.852 63.200 0.057 0.000 0.968 7 S HN 0.699 nan 8.310 nan 0.000 0.568 8 G N -0.622 108.193 108.800 0.025 0.000 2.606 8 G HA2 0.490 4.450 3.960 -0.000 0.000 0.252 8 G HA3 0.490 4.450 3.960 -0.000 0.000 0.252 8 G C 0.463 175.367 174.900 0.008 0.000 1.206 8 G CA -0.443 44.666 45.100 0.016 0.000 0.861 8 G HN 0.986 nan 8.290 nan 0.000 0.561 9 G N -0.801 108.002 108.800 0.005 0.000 2.614 9 G HA2 0.468 4.428 3.960 -0.000 0.000 0.239 9 G HA3 0.468 4.428 3.960 -0.000 0.000 0.239 9 G C -0.173 174.723 174.900 -0.006 0.000 1.240 9 G CA -0.166 44.934 45.100 0.001 0.000 0.842 9 G HN 0.652 nan 8.290 nan 0.000 0.584 10 Q N -0.498 119.294 119.800 -0.013 0.000 2.495 10 Q HA 0.564 4.904 4.340 -0.000 0.000 0.287 10 Q C -0.768 175.224 176.000 -0.013 0.000 1.078 10 Q CA -0.764 55.027 55.803 -0.020 0.000 0.793 10 Q CB 2.686 31.399 28.738 -0.042 0.000 1.459 10 Q HN 0.482 nan 8.270 nan 0.000 0.422 11 M N 1.435 121.027 119.600 -0.013 0.000 2.197 11 M HA 0.525 5.005 4.480 -0.000 0.000 0.301 11 M C -1.082 175.212 176.300 -0.010 0.000 0.987 11 M CA -0.781 54.515 55.300 -0.006 0.000 0.921 11 M CB 1.906 34.505 32.600 -0.002 0.000 1.569 11 M HN 0.308 nan 8.290 nan 0.000 0.431 12 K N 1.801 122.198 120.400 -0.005 0.000 2.378 12 K HA 0.704 5.024 4.320 -0.000 0.000 0.244 12 K C -1.141 175.464 176.600 0.007 0.000 1.039 12 K CA -0.657 55.626 56.287 -0.008 0.000 0.863 12 K CB 2.178 34.664 32.500 -0.022 0.000 1.326 12 K HN 0.412 nan 8.250 nan 0.000 0.460 13 K N 0.953 121.357 120.400 0.006 0.000 2.328 13 K HA 0.490 4.810 4.320 -0.000 0.000 0.246 13 K C -2.562 174.049 176.600 0.018 0.000 0.955 13 K CA -2.205 54.093 56.287 0.019 0.000 0.817 13 K CB 1.485 33.994 32.500 0.016 0.000 1.208 13 K HN 0.277 nan 8.250 nan 0.000 0.432 14 P HA -0.065 nan 4.420 nan 0.000 0.261 14 P C 0.485 177.790 177.300 0.009 0.000 1.183 14 P CA 1.068 64.183 63.100 0.025 0.000 0.761 14 P CB 0.417 32.140 31.700 0.038 0.000 0.785 15 G N 2.325 111.123 108.800 -0.002 0.000 2.339 15 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.209 15 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.209 15 G C 0.158 175.045 174.900 -0.021 0.000 1.015 15 G CA -0.401 44.693 45.100 -0.011 0.000 0.635 15 G HN 0.522 nan 8.290 nan 0.000 0.499 16 E N 0.889 121.077 120.200 -0.021 0.000 2.397 16 E HA 0.519 4.869 4.350 -0.000 0.000 0.254 16 E C 0.330 176.902 176.600 -0.047 0.000 1.231 16 E CA 0.399 56.780 56.400 -0.032 0.000 0.954 16 E CB 0.880 30.563 29.700 -0.029 0.000 1.024 16 E HN 0.579 nan 8.360 nan 0.000 0.481 17 S N 0.399 116.063 115.700 -0.060 0.000 2.500 17 S HA 0.544 5.014 4.470 -0.000 0.000 0.301 17 S C -0.213 174.328 174.600 -0.098 0.000 1.092 17 S CA -1.045 57.105 58.200 -0.083 0.000 1.030 17 S CB 1.098 64.247 63.200 -0.087 0.000 1.031 17 S HN 0.568 nan 8.310 nan 0.000 0.483 18 M N 1.693 121.213 119.600 -0.133 0.000 2.363 18 M HA 0.668 5.148 4.480 -0.000 0.000 0.280 18 M C -0.343 175.858 176.300 -0.166 0.000 1.182 18 M CA -0.686 54.520 55.300 -0.156 0.000 0.974 18 M CB 1.183 33.648 32.600 -0.225 0.000 1.452 18 M HN 0.756 nan 8.290 nan 0.000 0.507 19 R N 2.004 122.412 120.500 -0.153 0.000 2.658 19 R HA 0.510 4.850 4.340 -0.000 0.000 0.287 19 R C -1.849 174.407 176.300 -0.073 0.000 1.209 19 R CA -0.350 55.676 56.100 -0.123 0.000 1.046 19 R CB 1.453 31.703 30.300 -0.084 0.000 1.247 19 R HN 0.981 nan 8.270 nan 0.000 0.405 20 I N 0.241 120.753 120.570 -0.097 0.000 2.740 20 I HA 0.726 4.896 4.170 -0.000 0.000 0.303 20 I C -0.452 175.732 176.117 0.112 0.000 1.044 20 I CA -0.656 60.637 61.300 -0.011 0.000 1.064 20 I CB 2.447 40.408 38.000 -0.065 0.000 1.249 20 I HN 0.573 nan 8.210 nan 0.000 0.433 21 S N 3.671 119.471 115.700 0.167 0.000 2.638 21 S HA 0.732 5.202 4.470 -0.000 0.000 0.302 21 S C -0.824 173.863 174.600 0.144 0.000 1.096 21 S CA -0.715 57.534 58.200 0.081 0.000 0.953 21 S CB 1.696 64.835 63.200 -0.102 0.000 1.107 21 S HN 1.024 nan 8.310 nan 0.000 0.503 22 c N 2.226 120.843 118.600 0.027 0.000 2.679 22 c HA 0.626 5.196 4.570 -0.000 0.000 0.354 22 c C -0.437 173.588 174.090 -0.108 0.000 1.067 22 c CA -0.397 55.923 56.329 -0.014 0.000 1.317 22 c CB -0.052 42.396 42.510 -0.102 0.000 1.843 22 c HN 1.084 nan 8.230 nan 0.000 0.459 23 R N 4.186 124.615 120.500 -0.117 0.000 2.254 23 R HA 0.697 5.037 4.340 -0.000 0.000 0.318 23 R C 0.147 176.382 176.300 -0.107 0.000 1.031 23 R CA 0.118 56.114 56.100 -0.173 0.000 0.905 23 R CB 1.247 31.452 30.300 -0.159 0.000 1.050 23 R HN 0.914 nan 8.270 nan 0.000 0.456 24 A N 2.601 125.334 122.820 -0.145 0.000 2.282 24 A HA 0.645 4.965 4.320 -0.000 0.000 0.319 24 A C -0.881 176.655 177.584 -0.080 0.000 1.121 24 A CA -0.396 51.638 52.037 -0.004 0.000 0.836 24 A CB 1.192 20.291 19.000 0.165 0.000 1.146 24 A HN 0.852 nan 8.150 nan 0.000 0.494 25 S N -1.126 114.598 115.700 0.039 0.000 2.558 25 S HA 0.621 5.091 4.470 -0.000 0.000 0.277 25 S C 0.107 174.781 174.600 0.122 0.000 1.143 25 S CA 0.219 58.420 58.200 0.002 0.000 0.865 25 S CB 0.908 64.097 63.200 -0.019 0.000 1.102 25 S HN 2.669 nan 8.310 nan 0.000 0.454 26 G N 0.374 109.226 108.800 0.086 0.000 2.179 26 G HA2 0.011 3.971 3.960 -0.000 0.000 0.220 26 G HA3 0.011 3.971 3.960 -0.000 0.000 0.220 26 G C -0.343 174.691 174.900 0.222 0.000 0.990 26 G CA 0.755 45.935 45.100 0.132 0.000 0.646 26 G HN 2.268 nan 8.290 nan 0.000 0.517 27 Y N -1.741 118.547 120.300 -0.019 0.000 2.713 27 Y HA 0.749 5.299 4.550 0.000 0.000 0.335 27 Y C -0.739 175.173 175.900 0.020 0.000 1.222 27 Y CA -2.003 56.089 58.100 -0.014 0.000 1.061 27 Y CB 0.349 38.782 38.460 -0.045 0.000 1.314 27 Y HN -0.039 nan 8.280 nan 0.000 0.453 28 E N 1.732 121.887 120.200 -0.075 0.000 2.299 28 E HA 0.056 4.406 4.350 -0.000 0.000 0.272 28 E C 0.072 176.501 176.600 -0.285 0.000 1.043 28 E CA -0.002 56.318 56.400 -0.134 0.000 0.895 28 E CB 0.561 30.259 29.700 -0.003 0.000 1.011 28 E HN 0.776 nan 8.360 nan 0.000 0.432 29 F N 3.965 123.657 119.950 -0.430 0.000 2.234 29 F HA -0.110 4.417 4.527 -0.000 0.000 0.299 29 F C 1.780 177.499 175.800 -0.136 0.000 1.087 29 F CA 1.081 58.852 58.000 -0.382 0.000 1.340 29 F CB 0.068 38.910 39.000 -0.263 0.000 1.031 29 F HN 0.504 nan 8.300 nan 0.000 0.500 30 I N -3.017 117.486 120.570 -0.112 0.000 3.810 30 I HA 0.162 4.332 4.170 -0.000 0.000 0.322 30 I C 0.497 176.560 176.117 -0.091 0.000 1.288 30 I CA 0.397 61.612 61.300 -0.140 0.000 1.143 30 I CB -0.453 37.530 38.000 -0.030 0.000 1.012 30 I HN -0.139 nan 8.210 nan 0.000 0.423 31 D N 0.467 120.835 120.400 -0.053 0.000 2.380 31 D HA 0.197 4.837 4.640 -0.000 0.000 0.212 31 D C 0.220 176.519 176.300 -0.002 0.000 1.021 31 D CA 0.484 54.481 54.000 -0.005 0.000 0.884 31 D CB 0.489 41.316 40.800 0.045 0.000 1.001 31 D HN 0.361 nan 8.370 nan 0.000 0.506 32 c N 0.838 119.459 118.600 0.035 0.000 2.507 32 c HA 0.543 5.113 4.570 -0.000 0.000 0.319 32 c C 0.328 174.385 174.090 -0.054 0.000 1.208 32 c CA -0.786 55.554 56.329 0.018 0.000 1.619 32 c CB 1.580 44.147 42.510 0.094 0.000 2.230 32 c HN 0.105 nan 8.230 nan 0.000 0.492 33 T N 3.331 117.829 114.554 -0.092 0.000 2.918 33 T HA 0.370 4.720 4.350 -0.000 0.000 0.302 33 T C -0.275 174.420 174.700 -0.009 0.000 1.045 33 T CA -0.114 61.931 62.100 -0.092 0.000 1.114 33 T CB 0.315 69.057 68.868 -0.211 0.000 0.965 33 T HN 0.289 nan 8.240 nan 0.000 0.540 34 L N 3.520 124.775 121.223 0.052 0.000 2.334 34 L HA 0.502 4.842 4.340 -0.000 0.000 0.273 34 L C 0.267 177.192 176.870 0.091 0.000 1.013 34 L CA -0.342 54.507 54.840 0.015 0.000 0.816 34 L CB 1.544 43.600 42.059 -0.005 0.000 1.278 34 L HN 0.626 nan 8.230 nan 0.000 0.431 35 N N 1.674 120.299 118.700 -0.126 0.000 2.312 35 N HA 0.445 5.185 4.740 -0.000 0.000 0.296 35 N C -1.760 173.514 175.510 -0.394 0.000 1.193 35 N CA -0.420 52.599 53.050 -0.052 0.000 0.773 35 N CB 2.020 40.472 38.487 -0.058 0.000 1.435 35 N HN 0.409 nan 8.380 nan 0.000 0.484 36 W N 1.312 122.563 121.300 -0.082 0.000 2.619 36 W HA 0.514 5.174 4.660 -0.000 0.000 0.327 36 W C -0.702 175.775 176.519 -0.069 0.000 1.027 36 W CA -0.526 56.783 57.345 -0.060 0.000 1.233 36 W CB 1.112 30.562 29.460 -0.017 0.000 1.370 36 W HN 0.142 nan 8.180 nan 0.000 0.453 37 I N 4.268 124.958 120.570 0.200 0.000 2.410 37 I HA 0.382 4.552 4.170 -0.000 0.000 0.286 37 I C 0.052 176.339 176.117 0.283 0.000 1.009 37 I CA -1.397 60.032 61.300 0.216 0.000 1.111 37 I CB 1.340 39.440 38.000 0.166 0.000 1.262 37 I HN 0.497 nan 8.210 nan 0.000 0.443 38 R N 6.273 126.825 120.500 0.088 0.000 2.297 38 R HA 0.755 5.095 4.340 -0.000 0.000 0.308 38 R C -1.481 174.835 176.300 0.027 0.000 1.029 38 R CA -0.489 55.509 56.100 -0.170 0.000 0.929 38 R CB 1.282 31.239 30.300 -0.573 0.000 1.046 38 R HN 0.570 nan 8.270 nan 0.000 0.461 39 L N 3.072 124.356 121.223 0.103 0.000 2.316 39 L HA 0.631 4.971 4.340 -0.000 0.000 0.280 39 L C -0.660 176.268 176.870 0.096 0.000 1.006 39 L CA -0.731 54.207 54.840 0.163 0.000 0.836 39 L CB 1.894 44.137 42.059 0.308 0.000 1.221 39 L HN 0.975 nan 8.230 nan 0.000 0.418 40 A N 5.179 128.039 122.820 0.067 0.000 2.350 40 A HA 0.848 5.168 4.320 -0.000 0.000 0.324 40 A C -2.582 175.047 177.584 0.074 0.000 1.118 40 A CA -1.629 50.448 52.037 0.065 0.000 0.783 40 A CB 0.895 19.927 19.000 0.053 0.000 1.236 40 A HN 0.411 nan 8.150 nan 0.000 0.457 41 P HA 0.322 nan 4.420 nan 0.000 0.262 41 P C 0.876 178.222 177.300 0.076 0.000 1.199 41 P CA 1.789 64.933 63.100 0.073 0.000 0.763 41 P CB 0.606 32.350 31.700 0.073 0.000 0.790 42 G N 1.851 110.691 108.800 0.067 0.000 2.141 42 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.231 42 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.231 42 G C -0.051 174.885 174.900 0.060 0.000 0.984 42 G CA -0.288 44.851 45.100 0.065 0.000 0.660 42 G HN 0.545 nan 8.290 nan 0.000 0.525 43 K N -0.605 119.831 120.400 0.060 0.000 2.480 43 K HA 0.591 4.911 4.320 -0.000 0.000 0.258 43 K C 0.285 176.923 176.600 0.063 0.000 0.990 43 K CA -1.186 55.136 56.287 0.059 0.000 0.857 43 K CB 1.724 34.260 32.500 0.059 0.000 1.384 43 K HN 0.175 nan 8.250 nan 0.000 0.446 44 R N 1.277 121.817 120.500 0.066 0.000 2.679 44 R HA 0.116 4.456 4.340 -0.000 0.000 0.268 44 R C -2.217 174.142 176.300 0.098 0.000 1.044 44 R CA -1.359 54.788 56.100 0.079 0.000 1.105 44 R CB -0.446 29.903 30.300 0.083 0.000 0.989 44 R HN 0.304 nan 8.270 nan 0.000 0.447 45 P HA -0.071 nan 4.420 nan 0.000 0.268 45 P C -1.008 176.399 177.300 0.178 0.000 1.208 45 P CA 0.195 63.389 63.100 0.158 0.000 0.777 45 P CB 0.508 32.328 31.700 0.199 0.000 0.875 46 E N 1.460 121.772 120.200 0.187 0.000 2.244 46 E HA 0.198 4.548 4.350 -0.000 0.000 0.260 46 E C -1.477 175.278 176.600 0.260 0.000 0.884 46 E CA -0.816 55.704 56.400 0.200 0.000 0.777 46 E CB 0.657 30.430 29.700 0.121 0.000 1.197 46 E HN 0.362 nan 8.360 nan 0.000 0.416 47 W N 7.223 128.612 121.300 0.148 0.000 2.368 47 W HA 0.134 4.794 4.660 -0.000 0.000 0.316 47 W C 0.181 176.793 176.519 0.155 0.000 1.375 47 W CA 0.056 57.501 57.345 0.167 0.000 1.261 47 W CB 0.605 30.189 29.460 0.207 0.000 1.298 47 W HN 0.705 nan 8.180 nan 0.000 0.539 48 M N 5.192 124.536 119.600 -0.425 0.000 2.486 48 M HA 0.296 4.776 4.480 -0.000 0.000 0.264 48 M C 0.958 176.744 176.300 -0.856 0.000 1.125 48 M CA 0.986 56.031 55.300 -0.426 0.000 1.144 48 M CB -0.022 32.499 32.600 -0.131 0.000 1.353 48 M HN 0.581 nan 8.290 nan 0.000 0.466 49 G N 0.173 108.029 108.800 -1.572 0.000 2.337 49 G HA2 0.115 4.075 3.960 -0.000 0.000 0.310 49 G HA3 0.115 4.075 3.960 -0.000 0.000 0.310 49 G C -2.012 172.704 174.900 -0.306 0.000 1.534 49 G CA -1.045 43.222 45.100 -1.388 0.000 0.982 49 G HN 0.393 nan 8.290 nan 0.000 0.672 50 W N 1.151 122.606 121.300 0.258 0.000 2.578 50 W HA 0.890 5.550 4.660 -0.000 0.000 0.364 50 W C -1.142 175.495 176.519 0.198 0.000 1.144 50 W CA -1.068 56.479 57.345 0.337 0.000 1.242 50 W CB 1.309 31.038 29.460 0.448 0.000 1.382 50 W HN 0.729 nan 8.180 nan 0.000 0.625 51 L N 0.951 122.605 121.223 0.717 0.000 2.309 51 L HA 0.537 4.877 4.340 -0.000 0.000 0.240 51 L C -2.481 174.606 176.870 0.361 0.000 1.136 51 L CA -1.889 53.252 54.840 0.503 0.000 0.985 51 L CB 1.524 43.803 42.059 0.366 0.000 1.572 51 L HN 0.200 nan 8.230 nan 0.000 0.426 52 P HA 0.234 nan 4.420 nan 0.000 0.474 52 P C 0.485 177.755 177.300 -0.050 0.000 1.161 52 P CA -0.040 62.958 63.100 -0.171 0.000 1.921 52 P CB 1.476 32.770 31.700 -0.677 0.000 1.367 53 R N 1.637 122.106 120.500 -0.053 0.000 2.196 53 R HA -0.123 4.217 4.340 -0.000 0.000 0.234 53 R C 1.656 177.974 176.300 0.030 0.000 1.113 53 R CA 2.867 58.961 56.100 -0.009 0.000 0.899 53 R CB -1.633 28.661 30.300 -0.011 0.000 0.863 53 R HN 0.199 nan 8.270 nan 0.000 0.430 54 G N -3.282 105.546 108.800 0.046 0.000 3.441 54 G HA2 0.375 4.335 3.960 -0.000 0.000 0.263 54 G HA3 0.375 4.335 3.960 -0.000 0.000 0.263 54 G C 0.608 175.554 174.900 0.076 0.000 1.014 54 G CA 0.243 45.378 45.100 0.059 0.000 0.833 54 G HN 0.804 nan 8.290 nan 0.000 0.514 55 G N -0.502 108.353 108.800 0.090 0.000 2.157 55 G HA2 0.112 4.072 3.960 -0.000 0.000 0.248 55 G HA3 0.112 4.072 3.960 -0.000 0.000 0.248 55 G C 0.696 175.666 174.900 0.116 0.000 0.979 55 G CA 0.219 45.386 45.100 0.112 0.000 0.650 55 G HN 1.516 nan 8.290 nan 0.000 0.529 56 A N -0.761 122.140 122.820 0.135 0.000 2.584 56 A HA 0.546 4.866 4.320 -0.000 0.000 0.239 56 A C 0.572 178.290 177.584 0.223 0.000 1.043 56 A CA 1.222 53.365 52.037 0.177 0.000 0.756 56 A CB 0.865 20.014 19.000 0.249 0.000 0.963 56 A HN 1.754 nan 8.150 nan 0.000 0.511 57 V N 2.758 122.637 119.914 -0.058 0.000 3.114 57 V HA 0.708 4.828 4.120 -0.000 0.000 0.308 57 V C -1.353 174.171 176.094 -0.951 0.000 1.168 57 V CA -0.825 61.220 62.300 -0.425 0.000 1.015 57 V CB 2.509 34.088 31.823 -0.406 0.000 1.050 57 V HN 1.055 nan 8.190 nan 0.000 0.433 58 N N 3.280 121.181 118.700 -1.332 0.000 2.581 58 N HA 0.365 5.105 4.740 -0.000 0.000 0.279 58 N C -1.869 173.201 175.510 -0.733 0.000 1.124 58 N CA -0.312 52.075 53.050 -1.105 0.000 0.833 58 N CB 0.861 38.533 38.487 -1.357 0.000 1.338 58 N HN 0.499 nan 8.380 nan 0.000 0.533 59 Y N 1.170 121.271 120.300 -0.331 0.000 2.319 59 Y HA 0.516 5.066 4.550 -0.000 0.000 0.328 59 Y C 1.183 176.946 175.900 -0.229 0.000 1.133 59 Y CA -1.157 56.751 58.100 -0.320 0.000 1.265 59 Y CB 0.569 38.903 38.460 -0.210 0.000 1.218 59 Y HN 0.469 nan 8.280 nan 0.000 0.508 60 A N 4.397 127.112 122.820 -0.174 0.000 2.546 60 A HA 0.052 4.372 4.320 -0.000 0.000 0.243 60 A C 1.398 179.027 177.584 0.076 0.000 1.063 60 A CA -0.328 51.723 52.037 0.023 0.000 0.757 60 A CB 0.125 19.112 19.000 -0.023 0.000 0.991 60 A HN 1.002 nan 8.150 nan 0.000 0.503 61 R N 2.220 122.794 120.500 0.123 0.000 2.096 61 R HA -0.168 4.172 4.340 -0.000 0.000 0.240 61 R C -0.867 175.466 176.300 0.055 0.000 1.139 61 R CA 2.013 58.164 56.100 0.086 0.000 0.952 61 R CB -1.575 28.778 30.300 0.089 0.000 0.854 61 R HN 0.586 nan 8.270 nan 0.000 0.436 62 P HA -0.124 nan 4.420 nan 0.000 0.218 62 P C 1.013 178.318 177.300 0.009 0.000 1.148 62 P CA 1.251 64.372 63.100 0.035 0.000 0.822 62 P CB 0.042 31.769 31.700 0.046 0.000 0.784 63 L N -1.717 119.502 121.223 -0.007 0.000 2.592 63 L HA 0.078 4.418 4.340 -0.000 0.000 0.227 63 L C 0.940 177.758 176.870 -0.086 0.000 1.127 63 L CA -0.030 54.779 54.840 -0.052 0.000 0.884 63 L CB -0.506 41.505 42.059 -0.080 0.000 1.065 63 L HN 0.005 nan 8.230 nan 0.000 0.457 64 Q N 0.335 120.113 119.800 -0.036 0.000 2.286 64 Q HA 0.154 4.494 4.340 -0.000 0.000 0.290 64 Q C 1.197 177.162 176.000 -0.058 0.000 1.049 64 Q CA 0.959 56.745 55.803 -0.029 0.000 0.923 64 Q CB 0.478 29.241 28.738 0.041 0.000 1.183 64 Q HN 0.393 nan 8.270 nan 0.000 0.383 65 G N 2.421 111.165 108.800 -0.094 0.000 2.195 65 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.246 65 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.246 65 G C 0.786 175.619 174.900 -0.113 0.000 0.984 65 G CA 0.345 45.396 45.100 -0.082 0.000 0.633 65 G HN 0.644 nan 8.290 nan 0.000 0.525 66 R N -1.149 119.258 120.500 -0.155 0.000 2.310 66 R HA 0.459 4.799 4.340 -0.000 0.000 0.199 66 R C 0.730 176.893 176.300 -0.228 0.000 0.891 66 R CA 0.610 56.617 56.100 -0.154 0.000 1.060 66 R CB 0.966 31.198 30.300 -0.112 0.000 1.188 66 R HN 0.370 nan 8.270 nan 0.000 0.607 67 V N 1.312 121.016 119.914 -0.349 0.000 2.612 67 V HA 0.466 4.586 4.120 -0.000 0.000 0.301 67 V C -1.002 174.670 176.094 -0.703 0.000 1.046 67 V CA 0.035 62.051 62.300 -0.474 0.000 0.946 67 V CB 1.985 33.518 31.823 -0.484 0.000 1.003 67 V HN 0.121 nan 8.190 nan 0.000 0.459 68 T N 7.534 121.777 114.554 -0.519 0.000 3.109 68 T HA 0.501 4.851 4.350 -0.000 0.000 0.311 68 T C -0.730 173.878 174.700 -0.153 0.000 1.011 68 T CA -0.328 61.557 62.100 -0.359 0.000 1.026 68 T CB 1.147 69.900 68.868 -0.192 0.000 1.047 68 T HN 0.619 nan 8.240 nan 0.000 0.448 69 M N 3.426 123.091 119.600 0.108 0.000 2.181 69 M HA 0.527 5.007 4.480 -0.000 0.000 0.323 69 M C 0.226 176.660 176.300 0.223 0.000 1.004 69 M CA -0.666 54.738 55.300 0.174 0.000 0.941 69 M CB 1.909 34.684 32.600 0.293 0.000 1.579 69 M HN 0.791 nan 8.290 nan 0.000 0.427 70 T N -0.335 114.363 114.554 0.239 0.000 2.773 70 T HA 0.949 5.299 4.350 -0.000 0.000 0.278 70 T C -0.752 174.183 174.700 0.390 0.000 1.011 70 T CA -0.981 61.276 62.100 0.262 0.000 1.014 70 T CB 2.288 71.267 68.868 0.184 0.000 1.293 70 T HN 0.765 nan 8.240 nan 0.000 0.554 71 R N 0.234 120.968 120.500 0.390 0.000 2.690 71 R HA 0.473 4.813 4.340 -0.000 0.000 0.269 71 R C -2.570 173.977 176.300 0.411 0.000 1.037 71 R CA -0.527 55.851 56.100 0.462 0.000 0.877 71 R CB 0.884 31.456 30.300 0.453 0.000 1.255 71 R HN 0.708 nan 8.270 nan 0.000 0.467 72 D N 2.156 122.791 120.400 0.392 0.000 2.464 72 D HA 0.265 4.905 4.640 -0.000 0.000 0.243 72 D C 1.081 177.506 176.300 0.208 0.000 1.104 72 D CA -0.527 53.645 54.000 0.287 0.000 0.883 72 D CB 1.519 42.501 40.800 0.304 0.000 1.050 72 D HN 0.297 nan 8.370 nan 0.000 0.524 73 V N 3.810 123.889 119.914 0.274 0.000 2.231 73 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 73 V C 2.049 178.252 176.094 0.183 0.000 1.054 73 V CA 1.752 64.241 62.300 0.314 0.000 1.015 73 V CB -0.926 31.055 31.823 0.262 0.000 0.638 73 V HN 0.654 nan 8.190 nan 0.000 0.444 74 Y N 0.246 120.577 120.300 0.051 0.000 2.352 74 Y HA -0.156 4.394 4.550 0.000 0.000 0.292 74 Y C 2.611 178.480 175.900 -0.052 0.000 1.136 74 Y CA 1.577 59.680 58.100 0.005 0.000 1.227 74 Y CB 0.054 38.523 38.460 0.016 0.000 0.991 74 Y HN 0.253 nan 8.280 nan 0.000 0.545 75 S N -0.327 115.325 115.700 -0.080 0.000 2.575 75 S HA 0.011 4.481 4.470 -0.000 0.000 0.215 75 S C 0.162 174.551 174.600 -0.352 0.000 0.966 75 S CA 0.610 58.697 58.200 -0.188 0.000 0.911 75 S CB -0.511 62.679 63.200 -0.017 0.000 0.780 75 S HN 0.616 nan 8.310 nan 0.000 0.514 76 D N 1.376 121.457 120.400 -0.532 0.000 2.860 76 D HA -0.116 4.524 4.640 -0.000 0.000 0.229 76 D C -0.368 175.241 176.300 -1.151 0.000 1.169 76 D CA 1.276 54.624 54.000 -1.087 0.000 0.737 76 D CB -1.725 38.659 40.800 -0.694 0.000 1.080 76 D HN 0.367 nan 8.370 nan 0.000 0.424 77 T N -0.193 113.922 114.554 -0.732 0.000 2.855 77 T HA 0.705 5.055 4.350 -0.000 0.000 0.281 77 T C 0.089 174.583 174.700 -0.344 0.000 1.007 77 T CA -0.239 61.548 62.100 -0.521 0.000 1.009 77 T CB 2.215 70.809 68.868 -0.456 0.000 0.983 77 T HN 0.225 nan 8.240 nan 0.000 0.455 78 A N 2.554 125.231 122.820 -0.238 0.000 2.350 78 A HA 0.885 5.205 4.320 -0.000 0.000 0.324 78 A C -1.209 176.305 177.584 -0.116 0.000 1.118 78 A CA -0.668 51.411 52.037 0.071 0.000 0.783 78 A CB 0.627 19.855 19.000 0.380 0.000 1.236 78 A HN 0.704 nan 8.150 nan 0.000 0.457 79 F N 0.510 120.650 119.950 0.317 0.000 2.556 79 F HA 0.724 5.251 4.527 0.000 0.000 0.327 79 F C -0.251 175.509 175.800 -0.068 0.000 1.059 79 F CA -0.896 57.193 58.000 0.149 0.000 0.953 79 F CB 2.184 41.214 39.000 0.051 0.000 1.227 79 F HN 0.450 nan 8.300 nan 0.000 0.478 80 L N 1.825 122.922 121.223 -0.210 0.000 2.439 80 L HA 0.513 4.853 4.340 -0.000 0.000 0.270 80 L C -1.019 175.610 176.870 -0.402 0.000 0.972 80 L CA -0.184 54.274 54.840 -0.636 0.000 0.836 80 L CB 1.685 42.746 42.059 -1.664 0.000 1.255 80 L HN 0.738 nan 8.230 nan 0.000 0.404 81 E N 4.724 124.739 120.200 -0.309 0.000 2.235 81 E HA 0.871 5.221 4.350 -0.000 0.000 0.265 81 E C -1.713 174.723 176.600 -0.274 0.000 0.940 81 E CA -0.675 55.574 56.400 -0.252 0.000 0.819 81 E CB 1.540 31.132 29.700 -0.180 0.000 1.206 81 E HN 0.749 nan 8.360 nan 0.000 0.409 82 L N 0.992 122.200 121.223 -0.026 0.000 2.794 82 L HA 0.405 4.745 4.340 -0.000 0.000 0.261 82 L C -0.869 176.007 176.870 0.009 0.000 0.989 82 L CA -0.795 54.040 54.840 -0.009 0.000 0.900 82 L CB 2.357 44.409 42.059 -0.011 0.000 1.473 82 L HN 0.823 nan 8.230 nan 0.000 0.414 83 T N -2.850 111.721 114.554 0.028 0.000 2.865 83 T HA 0.308 4.658 4.350 -0.000 0.000 0.294 83 T C 0.463 175.205 174.700 0.070 0.000 1.119 83 T CA -0.202 61.922 62.100 0.040 0.000 1.007 83 T CB 1.952 70.835 68.868 0.026 0.000 1.225 83 T HN 0.371 nan 8.240 nan 0.000 0.515 84 V N 0.733 120.706 119.914 0.097 0.000 2.568 84 V HA -0.130 3.990 4.120 -0.000 0.000 0.253 84 V C 1.603 177.776 176.094 0.132 0.000 1.072 84 V CA 2.377 64.765 62.300 0.147 0.000 1.084 84 V CB -1.072 30.905 31.823 0.256 0.000 0.676 84 V HN 0.875 nan 8.190 nan 0.000 0.469 85 D N 0.035 120.493 120.400 0.096 0.000 2.310 85 D HA -0.098 4.542 4.640 -0.000 0.000 0.212 85 D C 1.608 177.962 176.300 0.090 0.000 0.965 85 D CA 1.207 55.257 54.000 0.083 0.000 0.879 85 D CB -0.284 40.546 40.800 0.051 0.000 0.921 85 D HN 0.560 nan 8.370 nan 0.000 0.510 86 D N 0.231 120.692 120.400 0.102 0.000 2.349 86 D HA -0.026 4.614 4.640 -0.000 0.000 0.224 86 D C 0.126 176.540 176.300 0.190 0.000 1.029 86 D CA 0.347 54.433 54.000 0.143 0.000 0.879 86 D CB 0.007 40.889 40.800 0.137 0.000 0.906 86 D HN 0.042 nan 8.370 nan 0.000 0.528 87 T N 1.577 116.219 114.554 0.147 0.000 2.829 87 T HA 0.391 4.741 4.350 -0.000 0.000 0.293 87 T C 0.342 175.120 174.700 0.131 0.000 0.970 87 T CA 0.091 62.279 62.100 0.147 0.000 1.168 87 T CB 0.830 69.770 68.868 0.120 0.000 0.911 87 T HN 0.178 nan 8.240 nan 0.000 0.535 88 A N 3.272 126.187 122.820 0.158 0.000 2.526 88 A HA 0.636 4.956 4.320 -0.000 0.000 0.306 88 A C -1.576 176.068 177.584 0.100 0.000 1.088 88 A CA -0.763 51.315 52.037 0.068 0.000 0.600 88 A CB 0.766 19.718 19.000 -0.081 0.000 1.423 88 A HN 0.541 nan 8.150 nan 0.000 0.582 89 V N 1.028 120.951 119.914 0.016 0.000 2.378 89 V HA 0.479 4.599 4.120 -0.000 0.000 0.288 89 V C -1.476 174.529 176.094 -0.149 0.000 1.016 89 V CA -0.283 62.003 62.300 -0.024 0.000 0.840 89 V CB 0.747 32.534 31.823 -0.060 0.000 0.994 89 V HN 0.622 nan 8.190 nan 0.000 0.431 90 Y N 4.941 125.149 120.300 -0.153 0.000 2.350 90 Y HA 0.599 5.149 4.550 0.000 0.000 0.340 90 Y C -0.081 175.762 175.900 -0.094 0.000 1.006 90 Y CA -0.591 57.521 58.100 0.019 0.000 1.166 90 Y CB 0.702 39.228 38.460 0.110 0.000 1.168 90 Y HN 0.494 nan 8.280 nan 0.000 0.502 91 F N 2.103 122.263 119.950 0.350 0.000 2.507 91 F HA 0.604 5.130 4.527 -0.000 0.000 0.327 91 F C -0.020 175.754 175.800 -0.044 0.000 1.068 91 F CA -1.182 56.951 58.000 0.222 0.000 0.965 91 F CB 1.217 40.428 39.000 0.352 0.000 1.192 91 F HN 0.474 nan 8.300 nan 0.000 0.476 92 c N 0.380 118.878 118.600 -0.170 0.000 2.382 92 c HA 0.942 5.511 4.570 -0.000 0.000 0.327 92 c C -0.116 173.669 174.090 -0.508 0.000 1.250 92 c CA -0.543 55.351 56.329 -0.725 0.000 1.707 92 c CB 0.272 42.086 42.510 -1.160 0.000 2.272 92 c HN 0.964 nan 8.230 nan 0.000 0.506 93 T N 0.642 114.793 114.554 -0.671 0.000 2.916 93 T HA 0.763 5.113 4.350 -0.000 0.000 0.292 93 T C -0.924 173.511 174.700 -0.442 0.000 1.064 93 T CA -0.650 60.998 62.100 -0.752 0.000 1.011 93 T CB 1.805 69.757 68.868 -1.526 0.000 1.152 93 T HN 1.073 nan 8.240 nan 0.000 0.510 94 R N -0.106 120.247 120.500 -0.245 0.000 2.651 94 R HA 0.578 4.918 4.340 -0.000 0.000 0.278 94 R C 0.355 176.704 176.300 0.082 0.000 1.010 94 R CA -0.617 55.434 56.100 -0.083 0.000 0.896 94 R CB 1.867 32.050 30.300 -0.195 0.000 1.211 94 R HN 1.085 nan 8.270 nan 0.000 0.456 95 G N 1.727 110.588 108.800 0.101 0.000 2.690 95 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.239 95 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.239 95 G C 0.644 175.586 174.900 0.070 0.000 1.233 95 G CA -0.191 44.960 45.100 0.084 0.000 0.847 95 G HN 0.768 nan 8.290 nan 0.000 0.588 96 K N 0.209 120.646 120.400 0.062 0.000 2.063 96 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 96 K C 0.647 177.262 176.600 0.026 0.000 1.048 96 K CA 1.632 57.965 56.287 0.078 0.000 0.928 96 K CB -0.104 32.410 32.500 0.024 0.000 0.713 96 K HN 0.713 nan 8.250 nan 0.000 0.442 97 N N -1.869 116.817 118.700 -0.024 0.000 2.455 97 N HA 0.070 4.810 4.740 -0.000 0.000 0.278 97 N C 0.133 175.603 175.510 -0.066 0.000 1.291 97 N CA -0.728 52.293 53.050 -0.048 0.000 0.780 97 N CB 0.974 39.440 38.487 -0.035 0.000 1.520 97 N HN -0.067 nan 8.380 nan 0.000 0.486 98 c N -0.451 118.110 118.600 -0.065 0.000 2.437 98 c HA -0.010 4.560 4.570 -0.000 0.000 0.283 98 c C 1.445 175.490 174.090 -0.075 0.000 1.424 98 c CA 0.416 56.706 56.329 -0.066 0.000 1.782 98 c CB -1.045 41.441 42.510 -0.041 0.000 1.833 98 c HN 0.664 nan 8.230 nan 0.000 0.532 99 D N 0.293 120.653 120.400 -0.067 0.000 2.224 99 D HA -0.014 4.626 4.640 -0.000 0.000 0.205 99 D C 0.124 176.370 176.300 -0.089 0.000 0.965 99 D CA 1.005 54.962 54.000 -0.071 0.000 0.852 99 D CB -0.097 40.669 40.800 -0.056 0.000 0.947 99 D HN 0.383 nan 8.370 nan 0.000 0.494 100 F N 0.858 120.809 119.950 0.003 0.000 2.310 100 F HA 0.257 4.784 4.527 -0.000 0.000 0.365 100 F C 1.444 177.317 175.800 0.121 0.000 1.080 100 F CA -1.282 56.691 58.000 -0.045 0.000 1.187 100 F CB 0.715 39.591 39.000 -0.207 0.000 1.465 100 F HN -0.193 nan 8.300 nan 0.000 0.496 101 E N 0.958 121.290 120.200 0.221 0.000 2.400 101 E HA -0.014 4.336 4.350 -0.000 0.000 0.195 101 E C -0.351 176.229 176.600 -0.033 0.000 1.012 101 E CA 0.370 56.823 56.400 0.088 0.000 0.875 101 E CB 0.286 29.952 29.700 -0.056 0.000 0.859 101 E HN 0.570 nan 8.360 nan 0.000 0.498 102 H N -1.025 118.114 119.070 0.115 0.000 2.539 102 H HA 0.300 4.856 4.556 0.000 0.000 0.332 102 H C -1.446 173.861 175.328 -0.035 0.000 1.031 102 H CA -0.562 55.531 56.048 0.075 0.000 1.206 102 H CB 0.583 30.316 29.762 -0.048 0.000 1.446 102 H HN 0.031 nan 8.280 nan 0.000 0.496 103 W N 1.282 122.618 121.300 0.060 0.000 2.882 103 W HA 0.604 5.264 4.660 0.000 0.000 0.345 103 W C 0.606 177.185 176.519 0.099 0.000 1.125 103 W CA -0.945 56.423 57.345 0.038 0.000 1.167 103 W CB 1.302 30.739 29.460 -0.038 0.000 1.431 103 W HN 0.706 nan 8.180 nan 0.000 0.543 104 G N 0.429 109.463 108.800 0.391 0.000 2.547 104 G HA2 0.305 4.265 3.960 -0.000 0.000 0.291 104 G HA3 0.305 4.265 3.960 -0.000 0.000 0.291 104 G C 0.445 175.580 174.900 0.392 0.000 1.211 104 G CA -0.706 44.570 45.100 0.293 0.000 0.950 104 G HN 0.568 nan 8.290 nan 0.000 0.504 105 R N -0.276 120.367 120.500 0.238 0.000 2.237 105 R HA 0.175 4.515 4.340 -0.000 0.000 0.219 105 R C 1.280 177.694 176.300 0.189 0.000 1.080 105 R CA 0.836 57.063 56.100 0.213 0.000 0.995 105 R CB -0.311 30.059 30.300 0.117 0.000 0.875 105 R HN 0.975 nan 8.270 nan 0.000 0.462 106 G N -0.099 108.727 108.800 0.043 0.000 2.675 106 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.686 106 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.686 106 G C -0.635 174.130 174.900 -0.226 0.000 1.215 106 G CA -0.822 43.981 45.100 -0.495 0.000 0.777 106 G HN 0.061 nan 8.290 nan 0.000 0.638 107 T N 4.013 118.442 114.554 -0.208 0.000 3.060 107 T HA 0.567 4.917 4.350 -0.000 0.000 0.367 107 T C -2.485 172.221 174.700 0.011 0.000 1.229 107 T CA -0.811 61.268 62.100 -0.034 0.000 1.104 107 T CB 1.822 70.718 68.868 0.047 0.000 1.083 107 T HN 0.466 nan 8.240 nan 0.000 0.524 108 P HA 0.214 nan 4.420 nan 0.000 0.267 108 P C -0.825 176.512 177.300 0.062 0.000 1.209 108 P CA -0.205 62.919 63.100 0.041 0.000 0.763 108 P CB 0.551 32.265 31.700 0.023 0.000 0.816 109 V N 6.232 126.218 119.914 0.120 0.000 2.409 109 V HA 0.349 4.469 4.120 -0.000 0.000 0.290 109 V C 0.111 176.262 176.094 0.095 0.000 1.017 109 V CA -0.358 61.988 62.300 0.076 0.000 0.841 109 V CB 1.429 33.262 31.823 0.017 0.000 1.003 109 V HN 0.403 nan 8.190 nan 0.000 0.426 110 I N 5.305 125.907 120.570 0.054 0.000 2.330 110 I HA 0.392 4.562 4.170 -0.000 0.000 0.289 110 I C -0.366 175.778 176.117 0.045 0.000 1.001 110 I CA -0.726 60.607 61.300 0.054 0.000 1.193 110 I CB 1.860 39.882 38.000 0.035 0.000 1.345 110 I HN 0.269 nan 8.210 nan 0.000 0.461 111 V N 5.819 125.771 119.914 0.063 0.000 2.348 111 V HA 0.259 4.379 4.120 -0.000 0.000 0.270 111 V C 0.339 176.476 176.094 0.072 0.000 1.037 111 V CA -0.356 61.980 62.300 0.060 0.000 0.872 111 V CB 1.106 32.971 31.823 0.070 0.000 1.002 111 V HN 0.848 nan 8.190 nan 0.000 0.464 112 S N 3.186 118.919 115.700 0.055 0.000 2.454 112 S HA 0.618 5.088 4.470 -0.000 0.000 0.306 112 S C -0.243 174.405 174.600 0.080 0.000 1.100 112 S CA -0.591 57.644 58.200 0.058 0.000 1.087 112 S CB 1.761 64.974 63.200 0.022 0.000 1.019 112 S HN 0.637 nan 8.310 nan 0.000 0.480 113 S N 2.251 118.030 115.700 0.132 0.000 2.525 113 S HA 0.486 4.956 4.470 -0.000 0.000 0.278 113 S C -1.809 172.865 174.600 0.124 0.000 1.234 113 S CA -1.562 56.732 58.200 0.156 0.000 1.058 113 S CB 0.379 63.744 63.200 0.276 0.000 0.983 113 S HN 0.637 nan 8.310 nan 0.000 0.495 114 P HA 0.079 nan 4.420 nan 0.000 0.234 114 P C -0.121 177.235 177.300 0.094 0.000 1.167 114 P CA 0.307 63.450 63.100 0.071 0.000 0.763 114 P CB 0.146 31.875 31.700 0.049 0.000 0.835 115 S N 0.122 115.906 115.700 0.139 0.000 2.499 115 S HA 0.439 4.909 4.470 -0.000 0.000 0.279 115 S C 0.172 174.927 174.600 0.259 0.000 1.219 115 S CA -0.376 57.919 58.200 0.159 0.000 1.062 115 S CB -0.024 63.252 63.200 0.127 0.000 0.978 115 S HN 0.153 nan 8.310 nan 0.000 0.489 116 T N 1.675 116.363 114.554 0.224 0.000 2.888 116 T HA 0.680 5.030 4.350 -0.000 0.000 0.288 116 T C -1.046 173.813 174.700 0.266 0.000 1.063 116 T CA -0.948 61.330 62.100 0.298 0.000 1.010 116 T CB 1.627 70.632 68.868 0.228 0.000 1.214 116 T HN 0.603 nan 8.240 nan 0.000 0.533 117 K N 0.150 120.733 120.400 0.305 0.000 2.588 117 K HA 0.523 4.843 4.320 -0.000 0.000 0.250 117 K C 0.071 176.729 176.600 0.096 0.000 0.972 117 K CA -0.640 55.758 56.287 0.184 0.000 0.821 117 K CB 1.473 34.068 32.500 0.157 0.000 1.249 117 K HN 1.050 nan 8.250 nan 0.000 0.442 118 G N 3.727 112.561 108.800 0.057 0.000 2.594 118 G HA2 0.302 4.262 3.960 -0.000 0.000 0.243 118 G HA3 0.302 4.262 3.960 -0.000 0.000 0.243 118 G C -2.504 172.342 174.900 -0.089 0.000 1.229 118 G CA -0.898 44.179 45.100 -0.038 0.000 0.843 118 G HN 0.356 nan 8.290 nan 0.000 0.578 119 P HA 0.270 nan 4.420 nan 0.000 0.274 119 P C -0.485 176.739 177.300 -0.128 0.000 1.231 119 P CA -0.333 62.706 63.100 -0.100 0.000 0.790 119 P CB 1.258 32.830 31.700 -0.213 0.000 0.951 120 S N 0.808 116.410 115.700 -0.163 0.000 2.438 120 S HA 0.332 4.802 4.470 -0.000 0.000 0.316 120 S C -0.255 173.968 174.600 -0.628 0.000 1.084 120 S CA -0.590 57.365 58.200 -0.408 0.000 1.107 120 S CB 0.404 63.346 63.200 -0.429 0.000 0.981 120 S HN 0.113 nan 8.310 nan 0.000 0.466 121 V N 5.336 124.903 119.914 -0.577 0.000 2.318 121 V HA 0.400 4.520 4.120 -0.000 0.000 0.271 121 V C -0.920 174.924 176.094 -0.417 0.000 1.030 121 V CA -0.432 61.627 62.300 -0.402 0.000 0.844 121 V CB -0.464 31.229 31.823 -0.216 0.000 1.015 121 V HN 0.674 nan 8.190 nan 0.000 0.460 122 F N 6.002 125.973 119.950 0.035 0.000 2.436 122 F HA 0.572 5.099 4.527 -0.000 0.000 0.340 122 F C -2.096 173.737 175.800 0.055 0.000 1.113 122 F CA -3.293 54.732 58.000 0.041 0.000 1.022 122 F CB 1.187 40.211 39.000 0.040 0.000 1.128 122 F HN 0.292 nan 8.300 nan 0.000 0.466 123 P HA 0.114 nan 4.420 nan 0.000 0.271 123 P C -0.634 176.766 177.300 0.167 0.000 1.216 123 P CA -0.129 63.080 63.100 0.181 0.000 0.771 123 P CB 0.614 32.404 31.700 0.151 0.000 0.864 124 L N 3.110 124.432 121.223 0.165 0.000 2.417 124 L HA 0.396 4.736 4.340 -0.000 0.000 0.258 124 L C 0.532 177.460 176.870 0.096 0.000 1.088 124 L CA -0.609 54.306 54.840 0.125 0.000 0.975 124 L CB -0.506 41.634 42.059 0.134 0.000 1.341 124 L HN 0.355 nan 8.230 nan 0.000 0.431 125 A N 4.201 127.068 122.820 0.079 0.000 2.540 125 A HA 0.382 4.702 4.320 -0.000 0.000 0.239 125 A C -1.248 176.354 177.584 0.030 0.000 1.061 125 A CA -0.574 51.499 52.037 0.060 0.000 0.758 125 A CB -0.123 18.910 19.000 0.055 0.000 0.991 125 A HN 0.569 nan 8.150 nan 0.000 0.502 126 P HA -0.110 nan 4.420 nan 0.000 0.210 126 P C 0.821 178.119 177.300 -0.004 0.000 1.189 126 P CA 2.322 65.412 63.100 -0.017 0.000 0.920 126 P CB 0.120 31.802 31.700 -0.029 0.000 0.782 127 S N -5.366 110.338 115.700 0.007 0.000 3.972 127 S HA 0.275 4.745 4.470 -0.000 0.000 0.272 127 S C 0.843 175.451 174.600 0.014 0.000 1.086 127 S CA 0.193 58.398 58.200 0.008 0.000 1.480 127 S CB -0.043 63.158 63.200 0.001 0.000 1.720 127 S HN 0.063 nan 8.310 nan 0.000 0.340 128 S N 0.336 116.043 115.700 0.012 0.000 3.364 128 S HA 0.336 4.806 4.470 -0.000 0.000 0.257 128 S C -0.023 174.585 174.600 0.013 0.000 1.098 128 S CA 0.458 58.667 58.200 0.015 0.000 0.888 128 S CB -0.194 63.014 63.200 0.013 0.000 0.925 128 S HN 0.833 nan 8.310 nan 0.000 0.442 129 K N 2.747 123.153 120.400 0.009 0.000 2.322 129 K HA 0.436 4.756 4.320 -0.000 0.000 0.283 129 K C -0.604 176.001 176.600 0.008 0.000 1.042 129 K CA 0.039 56.331 56.287 0.008 0.000 0.958 129 K CB 0.731 33.233 32.500 0.005 0.000 0.984 129 K HN 0.344 nan 8.250 nan 0.000 0.473 130 S N 2.220 117.926 115.700 0.010 0.000 2.536 130 S HA 0.577 5.047 4.470 -0.000 0.000 0.298 130 S C -0.742 173.863 174.600 0.009 0.000 1.083 130 S CA -0.825 57.382 58.200 0.011 0.000 0.995 130 S CB 1.916 65.127 63.200 0.018 0.000 1.058 130 S HN 0.588 nan 8.310 nan 0.000 0.488 131 T N 1.383 115.941 114.554 0.007 0.000 2.906 131 T HA 0.455 4.805 4.350 -0.000 0.000 0.295 131 T C 0.990 175.694 174.700 0.007 0.000 1.075 131 T CA -0.789 61.315 62.100 0.006 0.000 1.005 131 T CB 1.784 70.654 68.868 0.003 0.000 1.136 131 T HN 0.548 nan 8.240 nan 0.000 0.498 132 S N 1.204 116.908 115.700 0.007 0.000 2.355 132 S HA -0.015 4.455 4.470 -0.000 0.000 0.222 132 S C 2.203 176.807 174.600 0.006 0.000 1.031 132 S CA 1.368 59.573 58.200 0.007 0.000 0.993 132 S CB -0.442 62.762 63.200 0.006 0.000 0.859 132 S HN 0.895 nan 8.310 nan 0.000 0.453 133 G N 0.928 109.730 108.800 0.004 0.000 2.510 133 G HA2 0.346 4.306 3.960 -0.000 0.000 0.212 133 G HA3 0.346 4.306 3.960 -0.000 0.000 0.212 133 G C 0.707 175.607 174.900 -0.000 0.000 1.151 133 G CA 0.278 45.379 45.100 0.002 0.000 0.817 133 G HN 0.618 nan 8.290 nan 0.000 0.534 134 G N -0.495 108.305 108.800 -0.001 0.000 2.720 134 G HA2 0.351 4.311 3.960 -0.000 0.000 0.237 134 G HA3 0.351 4.311 3.960 -0.000 0.000 0.237 134 G C -0.256 174.639 174.900 -0.008 0.000 1.239 134 G CA 0.693 45.790 45.100 -0.005 0.000 0.847 134 G HN 0.305 nan 8.290 nan 0.000 0.593 135 T N -1.008 113.537 114.554 -0.014 0.000 2.863 135 T HA 0.670 5.020 4.350 -0.000 0.000 0.285 135 T C 0.005 174.685 174.700 -0.033 0.000 1.009 135 T CA 0.198 62.285 62.100 -0.023 0.000 0.989 135 T CB 1.224 70.077 68.868 -0.025 0.000 1.004 135 T HN 1.145 nan 8.240 nan 0.000 0.455 136 A N 2.447 125.237 122.820 -0.050 0.000 2.387 136 A HA 1.004 5.324 4.320 -0.000 0.000 0.303 136 A C -0.667 176.854 177.584 -0.105 0.000 1.145 136 A CA -0.661 51.337 52.037 -0.066 0.000 0.801 136 A CB 1.458 20.420 19.000 -0.062 0.000 1.342 136 A HN 1.354 nan 8.150 nan 0.000 0.440 137 A N 0.188 122.945 122.820 -0.105 0.000 2.398 137 A HA 0.718 5.038 4.320 -0.000 0.000 0.301 137 A C -0.801 176.705 177.584 -0.130 0.000 1.041 137 A CA -0.357 51.602 52.037 -0.130 0.000 0.711 137 A CB 0.740 19.694 19.000 -0.077 0.000 1.240 137 A HN 2.025 nan 8.150 nan 0.000 0.420 138 L N -0.029 121.073 121.223 -0.202 0.000 2.322 138 L HA 1.123 5.463 4.340 -0.000 0.000 0.252 138 L C 0.153 176.968 176.870 -0.091 0.000 1.055 138 L CA -0.178 54.578 54.840 -0.139 0.000 0.849 138 L CB 1.546 43.484 42.059 -0.202 0.000 1.446 138 L HN 1.522 nan 8.230 nan 0.000 0.416 139 G N -1.564 107.316 108.800 0.132 0.000 2.340 139 G HA2 0.497 4.457 3.960 -0.000 0.000 0.299 139 G HA3 0.497 4.457 3.960 -0.000 0.000 0.299 139 G C -1.626 173.550 174.900 0.459 0.000 1.291 139 G CA -0.127 45.226 45.100 0.421 0.000 0.841 139 G HN 0.886 nan 8.290 nan 0.000 0.500 140 c N -1.406 117.439 118.600 0.409 0.000 2.711 140 c HA 0.894 5.464 4.570 -0.000 0.000 0.410 140 c C -0.474 173.730 174.090 0.189 0.000 1.553 140 c CA -0.363 56.092 56.329 0.210 0.000 1.759 140 c CB 1.382 43.917 42.510 0.041 0.000 2.077 140 c HN 0.848 nan 8.230 nan 0.000 0.483 141 L N 1.249 122.559 121.223 0.145 0.000 2.457 141 L HA 0.428 4.768 4.340 -0.000 0.000 0.259 141 L C -0.740 176.201 176.870 0.117 0.000 1.377 141 L CA 0.183 55.124 54.840 0.169 0.000 0.887 141 L CB 0.470 42.674 42.059 0.241 0.000 1.085 141 L HN 0.470 nan 8.230 nan 0.000 0.509 142 V N 2.984 122.953 119.914 0.093 0.000 2.416 142 V HA 0.142 4.262 4.120 -0.000 0.000 0.267 142 V C 0.581 176.803 176.094 0.213 0.000 1.007 142 V CA 0.210 62.548 62.300 0.064 0.000 1.102 142 V CB -0.158 31.666 31.823 0.002 0.000 1.035 142 V HN 0.650 nan 8.190 nan 0.000 0.473 143 K N 3.646 124.139 120.400 0.155 0.000 2.316 143 K HA 0.397 4.717 4.320 -0.000 0.000 0.251 143 K C -0.691 176.012 176.600 0.172 0.000 0.934 143 K CA -0.674 55.731 56.287 0.197 0.000 0.802 143 K CB 1.246 33.887 32.500 0.235 0.000 1.171 143 K HN 0.605 nan 8.250 nan 0.000 0.426 144 D N 2.300 122.765 120.400 0.109 0.000 2.848 144 D HA -0.205 4.435 4.640 -0.000 0.000 0.245 144 D C -1.222 175.133 176.300 0.093 0.000 1.122 144 D CA 1.269 55.300 54.000 0.051 0.000 0.769 144 D CB -1.374 39.468 40.800 0.070 0.000 1.025 144 D HN 0.519 nan 8.370 nan 0.000 0.423 145 Y N -1.455 118.876 120.300 0.051 0.000 2.633 145 Y HA 0.833 5.383 4.550 -0.000 0.000 0.339 145 Y C -0.905 175.144 175.900 0.249 0.000 1.045 145 Y CA -1.770 56.320 58.100 -0.016 0.000 1.098 145 Y CB 1.639 39.930 38.460 -0.282 0.000 1.296 145 Y HN -0.018 nan 8.280 nan 0.000 0.494 146 F N 1.751 121.836 119.950 0.226 0.000 2.660 146 F HA 0.599 5.126 4.527 0.000 0.000 0.320 146 F C -3.230 172.801 175.800 0.384 0.000 1.099 146 F CA -1.725 56.460 58.000 0.308 0.000 1.061 146 F CB 1.885 40.987 39.000 0.171 0.000 1.300 146 F HN 0.407 nan 8.300 nan 0.000 0.479 147 P HA 0.360 nan 4.420 nan 0.000 0.321 147 P C -1.032 176.252 177.300 -0.026 0.000 1.304 147 P CA -0.376 62.353 63.100 -0.617 0.000 0.759 147 P CB 0.843 32.029 31.700 -0.857 0.000 1.385 148 E N -0.092 119.941 120.200 -0.279 0.000 2.392 148 E HA 0.236 4.586 4.350 -0.000 0.000 0.256 148 E C -1.909 174.630 176.600 -0.102 0.000 1.145 148 E CA -1.036 55.273 56.400 -0.151 0.000 0.929 148 E CB -0.548 28.915 29.700 -0.395 0.000 0.998 148 E HN 0.409 nan 8.360 nan 0.000 0.442 149 P HA 0.309 nan 4.420 nan 0.000 0.309 149 P C -1.382 175.897 177.300 -0.034 0.000 1.302 149 P CA -0.713 62.373 63.100 -0.023 0.000 0.835 149 P CB 0.952 32.619 31.700 -0.054 0.000 1.324 150 V N -3.349 116.497 119.914 -0.114 0.000 2.709 150 V HA 0.812 4.932 4.120 -0.000 0.000 0.308 150 V C -0.433 175.583 176.094 -0.131 0.000 1.062 150 V CA -0.624 61.555 62.300 -0.201 0.000 0.901 150 V CB 1.049 32.557 31.823 -0.526 0.000 1.003 150 V HN 0.727 nan 8.190 nan 0.000 0.425 151 T N 1.225 115.711 114.554 -0.113 0.000 2.902 151 T HA 0.771 5.121 4.350 -0.000 0.000 0.283 151 T C -0.452 174.182 174.700 -0.111 0.000 1.009 151 T CA -0.654 61.393 62.100 -0.088 0.000 1.051 151 T CB 1.728 70.552 68.868 -0.073 0.000 0.999 151 T HN 1.743 nan 8.240 nan 0.000 0.474 152 V N 2.379 122.233 119.914 -0.101 0.000 2.567 152 V HA 0.695 4.815 4.120 -0.000 0.000 0.298 152 V C -0.411 175.582 176.094 -0.167 0.000 1.047 152 V CA -0.218 61.981 62.300 -0.168 0.000 0.880 152 V CB 1.528 33.244 31.823 -0.179 0.000 1.009 152 V HN 1.397 nan 8.190 nan 0.000 0.429 153 S N 5.002 120.572 115.700 -0.216 0.000 2.704 153 S HA 0.817 5.287 4.470 -0.000 0.000 0.305 153 S C -1.293 173.137 174.600 -0.284 0.000 1.107 153 S CA -0.750 57.376 58.200 -0.124 0.000 0.993 153 S CB 1.730 64.904 63.200 -0.043 0.000 1.110 153 S HN 0.764 nan 8.310 nan 0.000 0.534 154 W N 0.938 122.254 121.300 0.025 0.000 2.471 154 W HA 0.519 5.180 4.660 0.000 0.000 0.318 154 W C -0.220 176.326 176.519 0.046 0.000 1.034 154 W CA -0.314 57.063 57.345 0.054 0.000 1.224 154 W CB 0.682 30.193 29.460 0.084 0.000 1.335 154 W HN 0.823 nan 8.180 nan 0.000 0.452 155 N N 2.036 120.868 118.700 0.220 0.000 2.758 155 N HA -0.230 4.510 4.740 -0.000 0.000 0.248 155 N C 0.083 175.635 175.510 0.071 0.000 1.076 155 N CA 1.528 54.657 53.050 0.131 0.000 0.696 155 N CB -1.819 36.753 38.487 0.141 0.000 0.979 155 N HN 0.511 nan 8.380 nan 0.000 0.550 156 S N -2.321 113.400 115.700 0.036 0.000 3.641 156 S HA -0.115 4.355 4.470 -0.000 0.000 0.346 156 S C 1.277 175.893 174.600 0.027 0.000 1.074 156 S CA 1.784 59.992 58.200 0.013 0.000 1.026 156 S CB -1.573 61.630 63.200 0.006 0.000 0.908 156 S HN 1.752 nan 8.310 nan 0.000 0.479 157 G N -0.546 108.285 108.800 0.053 0.000 2.159 157 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.256 157 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.256 157 G C 0.749 175.687 174.900 0.063 0.000 0.977 157 G CA 0.831 45.965 45.100 0.057 0.000 0.652 157 G HN 1.728 nan 8.290 nan 0.000 0.531 158 A N -0.862 122.002 122.820 0.074 0.000 2.119 158 A HA 0.614 4.934 4.320 -0.000 0.000 0.216 158 A C 1.098 178.729 177.584 0.078 0.000 1.152 158 A CA 1.260 53.333 52.037 0.060 0.000 0.708 158 A CB 0.205 19.233 19.000 0.046 0.000 0.805 158 A HN 1.113 nan 8.150 nan 0.000 0.460 159 L N 0.624 121.924 121.223 0.128 0.000 2.342 159 L HA 0.359 4.699 4.340 -0.000 0.000 0.276 159 L C 0.919 177.864 176.870 0.125 0.000 0.997 159 L CA 0.176 55.095 54.840 0.131 0.000 0.838 159 L CB 1.846 44.022 42.059 0.194 0.000 1.224 159 L HN 0.368 nan 8.230 nan 0.000 0.416 160 T N -2.187 112.405 114.554 0.063 0.000 2.989 160 T HA 0.145 4.495 4.350 -0.000 0.000 0.250 160 T C 0.717 175.412 174.700 -0.009 0.000 0.981 160 T CA -0.086 62.037 62.100 0.039 0.000 0.980 160 T CB 0.183 69.065 68.868 0.023 0.000 1.133 160 T HN 0.398 nan 8.240 nan 0.000 0.489 161 S N 1.626 117.319 115.700 -0.011 0.000 2.481 161 S HA 0.497 4.967 4.470 -0.000 0.000 0.282 161 S C 1.488 176.061 174.600 -0.046 0.000 1.243 161 S CA 0.288 58.472 58.200 -0.027 0.000 1.078 161 S CB 0.163 63.357 63.200 -0.011 0.000 0.916 161 S HN 1.054 nan 8.310 nan 0.000 0.495 162 G N 2.198 110.965 108.800 -0.056 0.000 2.232 162 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.226 162 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.226 162 G C 0.134 175.021 174.900 -0.022 0.000 0.996 162 G CA -0.270 44.817 45.100 -0.021 0.000 0.626 162 G HN 0.695 nan 8.290 nan 0.000 0.509 163 V N 1.662 121.507 119.914 -0.114 0.000 2.540 163 V HA 0.426 4.546 4.120 -0.000 0.000 0.297 163 V C 0.355 176.328 176.094 -0.201 0.000 1.024 163 V CA 0.393 62.637 62.300 -0.093 0.000 1.105 163 V CB 0.782 32.617 31.823 0.020 0.000 0.938 163 V HN 0.419 nan 8.190 nan 0.000 0.482 164 H N 1.622 120.639 119.070 -0.088 0.000 2.860 164 H HA 0.419 4.975 4.556 -0.000 0.000 0.312 164 H C -0.141 175.040 175.328 -0.244 0.000 0.995 164 H CA -0.299 55.604 56.048 -0.242 0.000 1.311 164 H CB 1.358 30.878 29.762 -0.405 0.000 1.478 164 H HN 0.626 nan 8.280 nan 0.000 0.508 165 T N 4.913 119.406 114.554 -0.102 0.000 2.781 165 T HA 0.240 4.590 4.350 -0.000 0.000 0.305 165 T C 0.040 174.714 174.700 -0.044 0.000 1.001 165 T CA -0.561 61.546 62.100 0.012 0.000 0.950 165 T CB -0.236 68.671 68.868 0.064 0.000 0.955 165 T HN 0.228 nan 8.240 nan 0.000 0.471 166 F N 3.665 123.696 119.950 0.135 0.000 2.450 166 F HA 0.327 4.854 4.527 0.000 0.000 0.339 166 F C -1.588 174.275 175.800 0.106 0.000 1.146 166 F CA -2.256 55.814 58.000 0.116 0.000 1.267 166 F CB -0.228 38.838 39.000 0.109 0.000 1.178 166 F HN 0.325 nan 8.300 nan 0.000 0.585 167 P HA 0.135 nan 4.420 nan 0.000 0.268 167 P C -0.904 176.522 177.300 0.211 0.000 1.204 167 P CA -0.255 62.960 63.100 0.193 0.000 0.768 167 P CB 0.401 32.199 31.700 0.162 0.000 0.842 168 A N 3.289 126.226 122.820 0.195 0.000 2.498 168 A HA 0.285 4.605 4.320 -0.000 0.000 0.239 168 A C -0.050 177.675 177.584 0.235 0.000 1.068 168 A CA 0.124 52.304 52.037 0.238 0.000 0.766 168 A CB -0.119 19.024 19.000 0.237 0.000 1.003 168 A HN 0.393 nan 8.150 nan 0.000 0.497 169 V N 3.607 123.655 119.914 0.223 0.000 2.495 169 V HA 0.281 4.401 4.120 -0.000 0.000 0.298 169 V C -0.268 175.896 176.094 0.117 0.000 1.031 169 V CA -0.615 61.783 62.300 0.162 0.000 0.871 169 V CB 1.474 33.354 31.823 0.094 0.000 0.988 169 V HN 0.808 nan 8.190 nan 0.000 0.432 170 L N 5.732 126.984 121.223 0.047 0.000 2.342 170 L HA 0.343 4.683 4.340 -0.000 0.000 0.285 170 L C 0.537 177.312 176.870 -0.158 0.000 1.095 170 L CA 0.698 55.403 54.840 -0.225 0.000 0.843 170 L CB 0.392 42.288 42.059 -0.272 0.000 1.201 170 L HN 0.720 nan 8.230 nan 0.000 0.445 171 Q N 2.214 121.909 119.800 -0.175 0.000 2.526 171 Q HA 0.132 4.472 4.340 -0.000 0.000 0.207 171 Q C 1.105 177.036 176.000 -0.114 0.000 1.078 171 Q CA 0.137 55.875 55.803 -0.109 0.000 1.041 171 Q CB 0.405 29.090 28.738 -0.090 0.000 1.228 171 Q HN 0.713 nan 8.270 nan 0.000 0.603 172 S N -0.013 115.640 115.700 -0.079 0.000 2.522 172 S HA -0.081 4.389 4.470 -0.000 0.000 0.227 172 S C 1.546 176.096 174.600 -0.083 0.000 0.986 172 S CA 0.854 59.012 58.200 -0.070 0.000 0.929 172 S CB -0.018 63.154 63.200 -0.047 0.000 0.769 172 S HN 0.649 nan 8.310 nan 0.000 0.529 173 S N 0.449 116.090 115.700 -0.098 0.000 2.575 173 S HA 0.388 4.858 4.470 -0.000 0.000 0.215 173 S C 1.482 175.991 174.600 -0.151 0.000 0.966 173 S CA 0.422 58.560 58.200 -0.103 0.000 0.911 173 S CB -0.033 63.118 63.200 -0.083 0.000 0.780 173 S HN 0.658 nan 8.310 nan 0.000 0.514 174 G N 0.765 109.452 108.800 -0.188 0.000 2.159 174 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.256 174 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.256 174 G C -0.181 174.527 174.900 -0.321 0.000 0.977 174 G CA 0.304 45.251 45.100 -0.256 0.000 0.652 174 G HN 0.538 nan 8.290 nan 0.000 0.531 175 L N -0.280 120.782 121.223 -0.269 0.000 2.346 175 L HA 0.661 5.001 4.340 -0.000 0.000 0.274 175 L C 0.435 177.111 176.870 -0.323 0.000 1.007 175 L CA -1.534 53.178 54.840 -0.213 0.000 0.818 175 L CB 1.192 43.183 42.059 -0.114 0.000 1.284 175 L HN 0.072 nan 8.230 nan 0.000 0.424 176 Y N 0.723 120.833 120.300 -0.317 0.000 2.298 176 Y HA 0.440 4.990 4.550 0.000 0.000 0.329 176 Y C 0.671 176.220 175.900 -0.586 0.000 1.293 176 Y CA 0.108 57.911 58.100 -0.494 0.000 1.388 176 Y CB 1.551 39.595 38.460 -0.693 0.000 1.309 176 Y HN 0.504 nan 8.280 nan 0.000 0.544 177 S N 2.014 117.677 115.700 -0.063 0.000 2.563 177 S HA 0.675 5.145 4.470 -0.000 0.000 0.279 177 S C -1.929 172.811 174.600 0.232 0.000 1.155 177 S CA -0.746 57.531 58.200 0.127 0.000 0.928 177 S CB 0.223 63.471 63.200 0.081 0.000 1.107 177 S HN 0.640 nan 8.310 nan 0.000 0.462 178 L N 1.475 122.888 121.223 0.316 0.000 2.403 178 L HA 0.996 5.336 4.340 -0.000 0.000 0.253 178 L C -0.623 176.388 176.870 0.235 0.000 1.045 178 L CA -0.538 54.461 54.840 0.266 0.000 0.845 178 L CB 1.516 43.753 42.059 0.296 0.000 1.447 178 L HN 0.432 nan 8.230 nan 0.000 0.411 179 S N -0.132 115.726 115.700 0.263 0.000 2.566 179 S HA 0.785 5.255 4.470 -0.000 0.000 0.298 179 S C -0.815 174.040 174.600 0.424 0.000 1.083 179 S CA -0.628 57.741 58.200 0.282 0.000 0.978 179 S CB 1.623 64.935 63.200 0.187 0.000 1.073 179 S HN 0.802 nan 8.310 nan 0.000 0.491 180 S N 2.114 118.041 115.700 0.378 0.000 2.745 180 S HA 0.546 5.016 4.470 -0.000 0.000 0.283 180 S C -0.393 174.516 174.600 0.515 0.000 1.170 180 S CA -0.661 57.792 58.200 0.422 0.000 1.119 180 S CB -0.238 63.165 63.200 0.338 0.000 1.035 180 S HN 0.663 nan 8.310 nan 0.000 0.483 181 V N 2.813 122.973 119.914 0.409 0.000 3.109 181 V HA 0.990 5.110 4.120 -0.000 0.000 0.317 181 V C -0.096 176.006 176.094 0.014 0.000 1.074 181 V CA -0.600 61.840 62.300 0.234 0.000 1.033 181 V CB 1.546 33.511 31.823 0.235 0.000 1.111 181 V HN 0.684 nan 8.190 nan 0.000 0.458 182 V N 1.521 121.297 119.914 -0.230 0.000 2.924 182 V HA 0.686 4.806 4.120 -0.000 0.000 0.300 182 V C -0.243 175.662 176.094 -0.315 0.000 1.227 182 V CA 0.471 62.549 62.300 -0.370 0.000 0.954 182 V CB 2.473 33.773 31.823 -0.872 0.000 1.055 182 V HN 1.501 nan 8.190 nan 0.000 0.429 183 T N 3.702 118.139 114.554 -0.194 0.000 2.829 183 T HA 0.851 5.201 4.350 -0.000 0.000 0.282 183 T C -0.419 174.182 174.700 -0.166 0.000 0.990 183 T CA -0.173 61.831 62.100 -0.160 0.000 1.028 183 T CB 1.368 70.188 68.868 -0.079 0.000 0.951 183 T HN 1.758 nan 8.240 nan 0.000 0.460 184 V N -0.972 118.842 119.914 -0.166 0.000 3.087 184 V HA 0.732 4.852 4.120 -0.000 0.000 0.306 184 V C -3.268 172.794 176.094 -0.053 0.000 1.187 184 V CA -3.194 59.044 62.300 -0.103 0.000 0.999 184 V CB 1.549 33.288 31.823 -0.141 0.000 1.049 184 V HN 0.640 nan 8.190 nan 0.000 0.431 185 P HA 0.147 nan 4.420 nan 0.000 0.264 185 P C 1.095 178.402 177.300 0.011 0.000 1.193 185 P CA 0.666 63.768 63.100 0.004 0.000 0.763 185 P CB 0.912 32.623 31.700 0.020 0.000 0.810 186 S N 1.692 117.392 115.700 0.000 0.000 2.442 186 S HA -0.176 4.294 4.470 -0.000 0.000 0.236 186 S C 1.802 176.417 174.600 0.025 0.000 1.007 186 S CA 1.418 59.621 58.200 0.005 0.000 0.965 186 S CB -1.210 61.989 63.200 -0.002 0.000 0.773 186 S HN 0.514 nan 8.310 nan 0.000 0.504 187 S N 2.459 118.175 115.700 0.026 0.000 2.402 187 S HA -0.091 4.379 4.470 -0.000 0.000 0.229 187 S C 1.779 176.406 174.600 0.046 0.000 1.021 187 S CA 0.994 59.212 58.200 0.029 0.000 0.974 187 S CB -1.082 62.131 63.200 0.022 0.000 0.800 187 S HN 0.807 nan 8.310 nan 0.000 0.484 188 S N 0.862 116.602 115.700 0.066 0.000 2.803 188 S HA 0.326 4.796 4.470 -0.000 0.000 0.228 188 S C 1.161 175.859 174.600 0.164 0.000 0.953 188 S CA -0.290 57.969 58.200 0.097 0.000 0.983 188 S CB -0.697 62.574 63.200 0.120 0.000 0.784 188 S HN 0.531 nan 8.310 nan 0.000 0.498 189 L N 0.130 121.431 121.223 0.131 0.000 2.509 189 L HA 0.294 4.634 4.340 -0.000 0.000 0.222 189 L C 2.280 179.213 176.870 0.106 0.000 1.123 189 L CA 0.715 55.648 54.840 0.156 0.000 0.856 189 L CB -0.238 41.876 42.059 0.093 0.000 0.985 189 L HN 0.580 nan 8.230 nan 0.000 0.456 190 G N -1.188 107.652 108.800 0.067 0.000 3.044 190 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.223 190 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.223 190 G C 1.424 176.338 174.900 0.024 0.000 1.123 190 G CA 0.845 45.970 45.100 0.042 0.000 0.765 190 G HN 0.341 nan 8.290 nan 0.000 0.546 191 T N -3.031 111.535 114.554 0.019 0.000 3.087 191 T HA 0.226 4.576 4.350 -0.000 0.000 0.237 191 T C 0.997 175.669 174.700 -0.047 0.000 0.990 191 T CA 0.008 62.103 62.100 -0.007 0.000 1.160 191 T CB 0.189 69.055 68.868 -0.004 0.000 0.923 191 T HN -0.022 nan 8.240 nan 0.000 0.442 192 Q N 1.643 121.392 119.800 -0.084 0.000 2.260 192 Q HA 0.457 4.797 4.340 -0.000 0.000 0.242 192 Q C -0.647 175.158 176.000 -0.326 0.000 0.932 192 Q CA 0.137 55.786 55.803 -0.257 0.000 0.891 192 Q CB 1.552 30.031 28.738 -0.431 0.000 1.222 192 Q HN 0.430 nan 8.270 nan 0.000 0.453 193 T N 1.828 116.158 114.554 -0.372 0.000 2.786 193 T HA 0.516 4.866 4.350 -0.000 0.000 0.283 193 T C -1.351 173.181 174.700 -0.279 0.000 0.992 193 T CA -0.411 61.556 62.100 -0.222 0.000 0.954 193 T CB -0.033 68.787 68.868 -0.079 0.000 0.934 193 T HN 0.279 nan 8.240 nan 0.000 0.440 194 Y N 5.086 125.455 120.300 0.115 0.000 2.335 194 Y HA 0.625 5.174 4.550 -0.000 0.000 0.339 194 Y C 0.399 176.458 175.900 0.264 0.000 0.987 194 Y CA -1.041 57.184 58.100 0.208 0.000 1.140 194 Y CB 1.019 39.589 38.460 0.183 0.000 1.173 194 Y HN 0.493 nan 8.280 nan 0.000 0.486 195 I N 3.948 124.759 120.570 0.402 0.000 2.498 195 I HA 0.344 4.514 4.170 -0.000 0.000 0.290 195 I C -0.666 175.465 176.117 0.022 0.000 1.032 195 I CA -0.992 60.426 61.300 0.197 0.000 1.073 195 I CB 1.475 39.524 38.000 0.082 0.000 1.251 195 I HN 0.666 nan 8.210 nan 0.000 0.426 196 c N 3.086 121.512 118.600 -0.290 0.000 2.307 196 c HA 0.509 5.079 4.570 -0.000 0.000 0.340 196 c C -0.065 173.755 174.090 -0.450 0.000 1.275 196 c CA -0.742 55.090 56.329 -0.829 0.000 1.811 196 c CB -0.675 41.222 42.510 -1.021 0.000 2.372 196 c HN 0.807 nan 8.230 nan 0.000 0.531 197 N N 2.575 121.011 118.700 -0.439 0.000 2.589 197 N HA 0.435 5.175 4.740 -0.000 0.000 0.232 197 N C -0.850 174.516 175.510 -0.241 0.000 1.015 197 N CA -0.415 52.483 53.050 -0.254 0.000 0.931 197 N CB 1.410 39.793 38.487 -0.173 0.000 1.150 197 N HN 0.640 nan 8.380 nan 0.000 0.512 198 V N 2.381 122.170 119.914 -0.207 0.000 2.406 198 V HA 0.216 4.336 4.120 -0.000 0.000 0.272 198 V C 0.029 176.043 176.094 -0.132 0.000 1.043 198 V CA -0.557 61.634 62.300 -0.181 0.000 0.915 198 V CB 0.892 32.605 31.823 -0.184 0.000 0.988 198 V HN 0.620 nan 8.190 nan 0.000 0.466 199 N N 2.815 121.443 118.700 -0.119 0.000 2.399 199 N HA 0.276 5.016 4.740 -0.000 0.000 0.280 199 N C -0.780 174.695 175.510 -0.058 0.000 1.008 199 N CA -0.475 52.526 53.050 -0.083 0.000 0.894 199 N CB 0.960 39.397 38.487 -0.083 0.000 1.273 199 N HN 0.767 nan 8.380 nan 0.000 0.486 200 H N 3.924 122.906 119.070 -0.147 0.000 2.645 200 H HA 0.236 4.792 4.556 -0.000 0.000 0.257 200 H C 0.203 175.475 175.328 -0.092 0.000 1.269 200 H CA -0.254 55.704 56.048 -0.151 0.000 1.409 200 H CB 0.702 30.367 29.762 -0.160 0.000 1.434 200 H HN 0.611 nan 8.280 nan 0.000 0.505 201 K N 2.497 122.722 120.400 -0.292 0.000 2.074 201 K HA -0.107 4.213 4.320 -0.000 0.000 0.209 201 K C -0.959 175.462 176.600 -0.299 0.000 1.048 201 K CA 1.452 57.596 56.287 -0.238 0.000 0.926 201 K CB -0.539 31.856 32.500 -0.175 0.000 0.713 201 K HN 0.454 nan 8.250 nan 0.000 0.444 202 P HA -0.153 nan 4.420 nan 0.000 0.218 202 P C 0.735 177.919 177.300 -0.192 0.000 1.146 202 P CA 1.465 64.355 63.100 -0.350 0.000 0.813 202 P CB 0.096 31.530 31.700 -0.443 0.000 0.778 203 S N -3.206 112.391 115.700 -0.173 0.000 2.754 203 S HA 0.181 4.651 4.470 -0.000 0.000 0.247 203 S C 0.402 175.017 174.600 0.026 0.000 1.031 203 S CA -0.536 57.688 58.200 0.041 0.000 1.014 203 S CB -0.952 62.390 63.200 0.236 0.000 0.918 203 S HN -0.060 nan 8.310 nan 0.000 0.519 204 N N 1.233 119.913 118.700 -0.034 0.000 2.708 204 N HA -0.122 4.618 4.740 -0.000 0.000 0.249 204 N C -0.920 174.589 175.510 -0.002 0.000 1.097 204 N CA 1.407 54.442 53.050 -0.024 0.000 0.710 204 N CB -1.926 36.552 38.487 -0.015 0.000 1.032 204 N HN 0.574 nan 8.380 nan 0.000 0.551 205 T N 0.868 115.435 114.554 0.021 0.000 2.767 205 T HA 0.494 4.844 4.350 -0.000 0.000 0.284 205 T C 0.403 175.102 174.700 -0.003 0.000 0.973 205 T CA -0.365 61.753 62.100 0.031 0.000 0.996 205 T CB 1.523 70.443 68.868 0.086 0.000 0.927 205 T HN -0.006 nan 8.240 nan 0.000 0.456 206 K N 2.094 122.480 120.400 -0.024 0.000 2.471 206 K HA 0.691 5.011 4.320 -0.000 0.000 0.252 206 K C -1.365 175.203 176.600 -0.053 0.000 0.938 206 K CA -0.596 55.664 56.287 -0.045 0.000 0.796 206 K CB 2.206 34.680 32.500 -0.044 0.000 1.161 206 K HN 0.320 nan 8.250 nan 0.000 0.425 207 V N 2.523 122.391 119.914 -0.076 0.000 2.569 207 V HA 0.342 4.462 4.120 -0.000 0.000 0.301 207 V C -1.167 174.869 176.094 -0.097 0.000 1.044 207 V CA -0.965 61.286 62.300 -0.081 0.000 0.874 207 V CB 1.954 33.720 31.823 -0.096 0.000 1.002 207 V HN 0.661 nan 8.190 nan 0.000 0.424 208 D N 3.574 123.929 120.400 -0.075 0.000 2.198 208 D HA 0.639 5.279 4.640 -0.000 0.000 0.245 208 D C -0.290 175.975 176.300 -0.058 0.000 1.079 208 D CA -0.361 53.594 54.000 -0.075 0.000 0.854 208 D CB 1.939 42.709 40.800 -0.048 0.000 1.148 208 D HN 0.413 nan 8.370 nan 0.000 0.456 209 K N 1.175 121.537 120.400 -0.063 0.000 2.471 209 K HA 0.297 4.617 4.320 -0.000 0.000 0.252 209 K C -1.004 175.613 176.600 0.028 0.000 0.938 209 K CA -0.760 55.515 56.287 -0.021 0.000 0.796 209 K CB 1.394 33.874 32.500 -0.034 0.000 1.161 209 K HN 0.108 nan 8.250 nan 0.000 0.425 210 K N 2.588 123.025 120.400 0.062 0.000 2.276 210 K HA 0.510 4.830 4.320 -0.000 0.000 0.285 210 K C -1.068 175.619 176.600 0.145 0.000 1.062 210 K CA -0.353 56.000 56.287 0.109 0.000 0.918 210 K CB 0.841 33.392 32.500 0.086 0.000 1.055 210 K HN 0.668 nan 8.250 nan 0.000 0.477 211 A N 5.376 128.330 122.820 0.223 0.000 2.280 211 A HA 0.251 4.571 4.320 -0.000 0.000 0.320 211 A C -0.763 176.943 177.584 0.203 0.000 1.366 211 A CA -0.619 51.553 52.037 0.225 0.000 0.938 211 A CB 0.158 19.347 19.000 0.315 0.000 1.157 211 A HN 0.877 nan 8.150 nan 0.000 0.536 212 E N 2.591 122.878 120.200 0.145 0.000 2.336 212 E HA 0.680 5.030 4.350 -0.000 0.000 0.267 212 E C -2.984 173.668 176.600 0.088 0.000 0.906 212 E CA -2.498 53.977 56.400 0.124 0.000 0.781 212 E CB 1.127 30.891 29.700 0.105 0.000 1.261 212 E HN 0.265 nan 8.360 nan 0.000 0.436 213 P HA -0.039 nan 4.420 nan 0.000 0.267 213 P C -0.782 176.546 177.300 0.046 0.000 1.200 213 P CA -0.174 62.957 63.100 0.050 0.000 0.772 213 P CB 0.357 32.084 31.700 0.044 0.000 0.855 214 K N 1.642 122.064 120.400 0.037 0.000 2.430 214 K HA 0.028 4.348 4.320 -0.000 0.000 0.280 214 K C 0.228 176.846 176.600 0.029 0.000 1.063 214 K CA 0.523 56.830 56.287 0.032 0.000 1.071 214 K CB -0.440 32.074 32.500 0.024 0.000 0.899 214 K HN 0.468 nan 8.250 nan 0.000 0.473 215 S N 2.286 118.004 115.700 0.030 0.000 3.455 215 S HA 0.157 4.627 4.470 -0.000 0.000 0.288 215 S C 0.353 174.965 174.600 0.021 0.000 1.231 215 S CA -0.772 57.444 58.200 0.027 0.000 1.031 215 S CB -0.567 62.650 63.200 0.028 0.000 1.570 215 S HN 0.455 nan 8.310 nan 0.000 0.519 216 C N 0.000 119.311 119.300 0.018 0.000 2.653 216 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 216 C CA 0.000 59.026 59.018 0.014 0.000 1.963 216 C CB 0.000 27.747 27.740 0.012 0.000 2.134 216 C HN 0.000 nan 8.230 nan 0.000 0.568