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 2rsl_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRLFGYARVS TSQQSLDIQV RALKDAGVKA NRIFTDKASG SSSDRKGLDL DATA SEQUENCE LRMKVEEGDV ILVKKLDRLG RDTADMIQLI KEFDAQGVSI RFIDDGISTD DATA SEQUENCE GEMGKMVVTI LSAVAQAER 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 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.323 55.300 0.038 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 R N 5.525 126.055 120.500 0.051 0.000 2.637 2 R HA 0.433 nan 4.340 nan 0.000 0.291 2 R C -2.153 174.116 176.300 -0.052 0.000 0.963 2 R CA -1.504 54.577 56.100 -0.033 0.000 0.901 2 R CB 3.043 33.334 30.300 -0.014 0.000 1.160 2 R HN 0.082 8.656 8.270 0.109 -0.238 0.457 3 L N 3.888 125.005 121.223 -0.176 0.000 2.289 3 L HA 0.559 nan 4.340 nan 0.000 0.285 3 L C -0.955 175.736 176.870 -0.298 0.000 1.049 3 L CA -0.674 54.094 54.840 -0.120 0.000 0.804 3 L CB 0.594 42.598 42.059 -0.090 0.000 1.195 3 L HN 0.312 8.418 8.230 -0.207 0.000 0.428 4 F N 2.318 122.278 119.950 0.017 0.000 2.613 4 F HA 0.730 nan 4.527 nan 0.000 0.342 4 F C -0.739 175.091 175.800 0.049 0.000 1.066 4 F CA -1.836 56.208 58.000 0.073 0.000 1.002 4 F CB 4.015 43.082 39.000 0.112 0.000 1.319 4 F HN 0.715 9.166 8.300 0.252 0.000 0.495 5 G N -2.095 106.885 108.800 0.300 0.000 2.571 5 G HA2 0.650 nan 3.960 nan 0.000 0.304 5 G HA3 0.650 nan 3.960 nan 0.000 0.304 5 G C -3.194 171.869 174.900 0.272 0.000 1.314 5 G CA -1.134 44.069 45.100 0.172 0.000 0.975 5 G HN 0.524 9.070 8.290 0.427 0.000 0.485 6 Y N 3.556 123.889 120.300 0.055 0.000 2.524 6 Y HA 0.780 nan 4.550 nan 0.000 0.347 6 Y C -3.265 172.660 175.900 0.042 0.000 1.005 6 Y CA -1.601 56.539 58.100 0.067 0.000 1.025 6 Y CB 4.394 42.860 38.460 0.009 0.000 1.275 6 Y HN 0.501 8.881 8.280 0.167 0.000 0.460 7 A N 2.875 125.196 122.820 -0.832 0.000 2.517 7 A HA 0.486 nan 4.320 nan 0.000 0.297 7 A C -2.298 174.934 177.584 -0.588 0.000 1.050 7 A CA -0.577 51.163 52.037 -0.496 0.000 0.694 7 A CB 3.526 22.392 19.000 -0.223 0.000 1.277 7 A HN 0.482 7.913 8.150 -1.198 0.000 0.400 8 R N 2.598 122.944 120.500 -0.256 0.000 2.298 8 R HA 0.624 nan 4.340 nan 0.000 0.310 8 R C -0.853 175.405 176.300 -0.071 0.000 1.068 8 R CA 0.074 56.113 56.100 -0.102 0.000 0.957 8 R CB 0.867 31.186 30.300 0.032 0.000 1.003 8 R HN 0.335 8.417 8.270 -0.124 0.114 0.454 9 V N -1.521 118.359 119.914 -0.058 0.000 2.914 9 V HA 0.915 nan 4.120 nan 0.000 0.314 9 V C -1.099 174.985 176.094 -0.016 0.000 1.084 9 V CA -3.246 59.030 62.300 -0.040 0.000 0.963 9 V CB 3.112 34.904 31.823 -0.051 0.000 1.025 9 V HN 0.823 8.877 8.190 -0.052 0.105 0.432 10 S N 2.241 117.935 115.700 -0.010 0.000 2.546 10 S HA 0.293 nan 4.470 nan 0.000 0.265 10 S C 0.353 174.951 174.600 -0.004 0.000 1.190 10 S CA 0.386 58.585 58.200 -0.003 0.000 1.014 10 S CB 1.319 64.518 63.200 -0.001 0.000 1.087 10 S HN 0.230 8.532 8.310 -0.013 0.000 0.525 11 T N -6.594 107.959 114.554 -0.001 0.000 3.100 11 T HA 0.130 nan 4.350 nan 0.000 0.253 11 T C 1.143 175.841 174.700 -0.003 0.000 1.118 11 T CA 0.192 62.292 62.100 -0.000 0.000 1.058 11 T CB -0.210 68.660 68.868 0.003 0.000 0.953 11 T HN -0.013 8.227 8.240 0.000 0.000 0.515 12 S N 2.299 117.996 115.700 -0.005 0.000 2.646 12 S HA 0.159 nan 4.470 nan 0.000 0.276 12 S C 0.762 175.357 174.600 -0.009 0.000 1.222 12 S CA -0.785 57.412 58.200 -0.006 0.000 1.014 12 S CB 2.390 65.587 63.200 -0.005 0.000 0.991 12 S HN -0.620 7.624 8.310 -0.005 0.063 0.533 13 Q N 3.006 122.800 119.800 -0.009 0.000 2.167 13 Q HA -0.283 nan 4.340 nan 0.000 0.202 13 Q C 2.088 178.079 176.000 -0.014 0.000 0.970 13 Q CA 3.397 59.193 55.803 -0.012 0.000 0.855 13 Q CB -0.466 28.265 28.738 -0.011 0.000 0.911 13 Q HN 0.720 8.986 8.270 -0.007 0.000 0.438 14 Q N -1.071 118.722 119.800 -0.011 0.000 2.061 14 Q HA -0.318 nan 4.340 nan 0.000 0.204 14 Q C 2.185 178.177 176.000 -0.013 0.000 0.984 14 Q CA 3.497 59.294 55.803 -0.011 0.000 0.846 14 Q CB -0.719 28.014 28.738 -0.008 0.000 0.902 14 Q HN 0.317 8.551 8.270 -0.009 0.030 0.421 15 S N -0.330 115.362 115.700 -0.013 0.000 2.399 15 S HA -0.283 nan 4.470 nan 0.000 0.231 15 S C 2.060 176.647 174.600 -0.023 0.000 1.022 15 S CA 3.312 61.503 58.200 -0.015 0.000 0.983 15 S CB -0.213 62.980 63.200 -0.012 0.000 0.803 15 S HN -0.492 7.811 8.310 -0.011 0.000 0.480 16 L N 0.835 122.043 121.223 -0.025 0.000 2.068 16 L HA -0.225 nan 4.340 nan 0.000 0.204 16 L C 0.896 177.745 176.870 -0.035 0.000 1.076 16 L CA 3.110 57.929 54.840 -0.034 0.000 0.753 16 L CB -0.063 41.977 42.059 -0.033 0.000 0.910 16 L HN -0.703 7.443 8.230 -0.021 0.071 0.439 17 D N 0.416 120.799 120.400 -0.028 0.000 2.123 17 D HA -0.376 nan 4.640 nan 0.000 0.196 17 D C 2.792 179.077 176.300 -0.026 0.000 0.992 17 D CA 3.884 57.868 54.000 -0.027 0.000 0.833 17 D CB -0.437 40.350 40.800 -0.021 0.000 0.954 17 D HN 0.174 8.530 8.370 -0.024 0.000 0.455 18 I N -0.256 120.301 120.570 -0.022 0.000 2.226 18 I HA -0.557 nan 4.170 nan 0.000 0.245 18 I C 2.069 178.174 176.117 -0.021 0.000 1.100 18 I CA 3.973 65.262 61.300 -0.018 0.000 1.374 18 I CB -0.125 37.867 38.000 -0.013 0.000 1.057 18 I HN -0.154 8.038 8.210 -0.021 0.006 0.413 19 Q N -1.641 118.142 119.800 -0.029 0.000 2.187 19 Q HA -0.169 nan 4.340 nan 0.000 0.199 19 Q C 3.001 178.976 176.000 -0.041 0.000 0.957 19 Q CA 2.471 58.253 55.803 -0.035 0.000 0.857 19 Q CB -0.515 28.193 28.738 -0.051 0.000 0.929 19 Q HN -0.617 7.635 8.270 -0.030 0.000 0.453 20 V N 1.327 121.213 119.914 -0.046 0.000 2.358 20 V HA -0.409 nan 4.120 nan 0.000 0.246 20 V C 1.903 177.972 176.094 -0.042 0.000 1.047 20 V CA 4.425 66.694 62.300 -0.052 0.000 1.035 20 V CB -0.678 31.111 31.823 -0.057 0.000 0.658 20 V HN 0.375 8.538 8.190 -0.044 0.000 0.452 21 R N -0.077 120.403 120.500 -0.033 0.000 2.081 21 R HA -0.357 nan 4.340 nan 0.000 0.235 21 R C 1.683 177.969 176.300 -0.023 0.000 1.131 21 R CA 3.025 59.109 56.100 -0.028 0.000 0.960 21 R CB -0.600 29.687 30.300 -0.022 0.000 0.856 21 R HN 0.413 8.664 8.270 -0.032 0.000 0.436 22 A N -1.660 121.148 122.820 -0.020 0.000 1.972 22 A HA -0.191 nan 4.320 nan 0.000 0.219 22 A C 2.456 180.031 177.584 -0.014 0.000 1.169 22 A CA 2.851 54.880 52.037 -0.013 0.000 0.635 22 A CB -0.791 18.206 19.000 -0.006 0.000 0.810 22 A HN -0.234 7.903 8.150 -0.021 0.000 0.446 23 L N -3.945 117.265 121.223 -0.022 0.000 2.249 23 L HA -0.262 nan 4.340 nan 0.000 0.207 23 L C 2.014 178.866 176.870 -0.031 0.000 1.090 23 L CA 2.097 56.924 54.840 -0.023 0.000 0.802 23 L CB -0.146 41.899 42.059 -0.023 0.000 0.947 23 L HN -0.700 7.407 8.230 -0.026 0.108 0.453 24 K N 0.265 120.643 120.400 -0.036 0.000 2.097 24 K HA -0.327 nan 4.320 nan 0.000 0.205 24 K C 2.954 179.535 176.600 -0.031 0.000 1.050 24 K CA 3.589 59.852 56.287 -0.039 0.000 0.938 24 K CB -0.402 32.074 32.500 -0.040 0.000 0.718 24 K HN 0.194 8.422 8.250 -0.037 0.000 0.442 25 D N -0.385 120.001 120.400 -0.024 0.000 2.310 25 D HA -0.138 nan 4.640 nan 0.000 0.212 25 D C 0.660 176.949 176.300 -0.017 0.000 0.965 25 D CA 2.609 56.598 54.000 -0.019 0.000 0.879 25 D CB -0.693 40.099 40.800 -0.014 0.000 0.921 25 D HN 0.247 8.603 8.370 -0.024 0.000 0.510 26 A N -3.108 119.701 122.820 -0.019 0.000 2.308 26 A HA 0.140 nan 4.320 nan 0.000 0.217 26 A C 0.149 177.718 177.584 -0.025 0.000 1.216 26 A CA -0.010 52.017 52.037 -0.017 0.000 0.864 26 A CB 0.190 19.182 19.000 -0.014 0.000 0.902 26 A HN -0.666 7.300 8.150 -0.021 0.171 0.499 27 G N -2.430 106.351 108.800 -0.031 0.000 2.163 27 G HA2 -0.299 nan 3.960 nan 0.000 0.213 27 G HA3 -0.299 nan 3.960 nan 0.000 0.213 27 G C -0.722 174.145 174.900 -0.055 0.000 0.991 27 G CA -0.150 44.927 45.100 -0.039 0.000 0.653 27 G HN -0.424 7.662 8.290 -0.031 0.186 0.518 28 V N -0.233 119.646 119.914 -0.058 0.000 2.530 28 V HA -0.024 nan 4.120 nan 0.000 0.282 28 V C 0.560 176.599 176.094 -0.092 0.000 1.048 28 V CA -0.074 62.177 62.300 -0.082 0.000 0.997 28 V CB 0.542 32.327 31.823 -0.063 0.000 0.987 28 V HN -0.557 7.605 8.190 -0.047 0.000 0.477 29 K N 6.166 126.495 120.400 -0.119 0.000 2.380 29 K HA -0.062 nan 4.320 nan 0.000 0.267 29 K C 0.777 177.311 176.600 -0.111 0.000 0.990 29 K CA 0.075 56.298 56.287 -0.106 0.000 0.946 29 K CB 1.077 33.508 32.500 -0.116 0.000 0.937 29 K HN 0.099 8.259 8.250 -0.150 0.000 0.491 30 A N 2.714 125.477 122.820 -0.096 0.000 1.969 30 A HA -0.207 nan 4.320 nan 0.000 0.218 30 A C 0.971 178.470 177.584 -0.142 0.000 1.169 30 A CA 2.799 54.773 52.037 -0.105 0.000 0.635 30 A CB -0.648 18.304 19.000 -0.081 0.000 0.810 30 A HN 0.635 8.736 8.150 -0.081 0.000 0.445 31 N N -3.369 115.256 118.700 -0.126 0.000 2.461 31 N HA -0.167 nan 4.740 nan 0.000 0.188 31 N C 0.182 175.578 175.510 -0.189 0.000 1.134 31 N CA 1.209 54.176 53.050 -0.139 0.000 0.878 31 N CB -0.635 37.813 38.487 -0.065 0.000 0.972 31 N HN 0.268 8.565 8.380 -0.102 0.022 0.456 32 R N -1.787 118.597 120.500 -0.192 0.000 2.586 32 R HA 0.259 nan 4.340 nan 0.000 0.336 32 R C -1.852 174.376 176.300 -0.121 0.000 1.060 32 R CA -0.669 55.371 56.100 -0.100 0.000 1.079 32 R CB 0.568 30.741 30.300 -0.211 0.000 1.317 32 R HN -0.156 7.821 8.270 -0.171 0.190 0.568 33 I N 1.558 121.901 120.570 -0.378 0.000 2.339 33 I HA 0.134 nan 4.170 nan 0.000 0.290 33 I C -0.929 174.890 176.117 -0.497 0.000 0.994 33 I CA -0.288 60.868 61.300 -0.239 0.000 1.191 33 I CB 0.738 38.639 38.000 -0.166 0.000 1.343 33 I HN -0.884 7.008 8.210 -0.418 0.067 0.458 34 F N 7.369 127.374 119.950 0.092 0.000 2.495 34 F HA 0.354 nan 4.527 nan 0.000 0.327 34 F C -1.229 174.530 175.800 -0.068 0.000 1.103 34 F CA -1.371 56.681 58.000 0.087 0.000 0.949 34 F CB 3.500 42.623 39.000 0.205 0.000 1.142 34 F HN 0.410 8.896 8.300 0.311 0.000 0.457 35 T N -2.070 112.508 114.554 0.041 0.000 2.906 35 T HA 0.495 nan 4.350 nan 0.000 0.295 35 T C -1.919 172.755 174.700 -0.045 0.000 1.075 35 T CA -2.514 59.482 62.100 -0.172 0.000 1.005 35 T CB 2.907 71.696 68.868 -0.132 0.000 1.136 35 T HN 0.138 8.445 8.240 0.112 0.000 0.498 36 D N 1.160 121.504 120.400 -0.093 0.000 2.619 36 D HA 0.361 nan 4.640 nan 0.000 0.241 36 D C -1.115 175.189 176.300 0.007 0.000 1.087 36 D CA -0.556 53.466 54.000 0.036 0.000 0.851 36 D CB 4.638 45.529 40.800 0.150 0.000 1.474 36 D HN 0.061 8.275 8.370 -0.261 0.000 0.478 37 K N 2.255 122.669 120.400 0.023 0.000 2.412 37 K HA -0.002 nan 4.320 nan 0.000 0.281 37 K C 0.718 177.335 176.600 0.028 0.000 1.027 37 K CA 0.152 56.449 56.287 0.016 0.000 0.989 37 K CB 0.105 32.616 32.500 0.019 0.000 0.935 37 K HN 0.565 8.836 8.250 0.034 0.000 0.475 38 A N 6.356 129.189 122.820 0.022 0.000 2.066 38 A HA -0.089 nan 4.320 nan 0.000 0.218 38 A C 1.754 179.357 177.584 0.032 0.000 1.157 38 A CA 2.748 54.804 52.037 0.032 0.000 0.670 38 A CB -0.377 18.638 19.000 0.025 0.000 0.804 38 A HN 0.970 9.034 8.150 0.012 0.093 0.453 39 S N -0.612 115.103 115.700 0.025 0.000 2.374 39 S HA -0.274 nan 4.470 nan 0.000 0.227 39 S C 1.211 175.827 174.600 0.027 0.000 1.037 39 S CA 1.490 59.703 58.200 0.023 0.000 1.024 39 S CB 0.142 63.352 63.200 0.018 0.000 0.861 39 S HN 0.230 8.529 8.310 0.020 0.023 0.456 40 G N -0.158 108.661 108.800 0.033 0.000 2.621 40 G HA2 0.024 nan 3.960 nan 0.000 0.271 40 G HA3 0.024 nan 3.960 nan 0.000 0.271 40 G C -1.811 173.110 174.900 0.036 0.000 1.236 40 G CA -0.833 44.287 45.100 0.034 0.000 0.958 40 G HN -0.762 7.390 8.290 0.037 0.160 0.512 41 S N -2.343 113.377 115.700 0.032 0.000 2.564 41 S HA 0.072 nan 4.470 nan 0.000 0.278 41 S C 1.456 176.078 174.600 0.036 0.000 1.333 41 S CA -0.900 57.318 58.200 0.029 0.000 1.048 41 S CB 0.645 63.858 63.200 0.023 0.000 0.900 41 S HN 0.278 8.606 8.310 0.030 0.000 0.505 42 S N 6.779 122.498 115.700 0.033 0.000 2.522 42 S HA -0.021 nan 4.470 nan 0.000 0.227 42 S C 0.823 175.438 174.600 0.024 0.000 0.986 42 S CA 2.315 60.537 58.200 0.036 0.000 0.929 42 S CB -0.107 63.113 63.200 0.034 0.000 0.769 42 S HN 0.621 8.947 8.310 0.028 0.000 0.529 43 S N -0.050 115.660 115.700 0.017 0.000 2.605 43 S HA 0.112 nan 4.470 nan 0.000 0.217 43 S C -0.263 174.344 174.600 0.012 0.000 0.958 43 S CA 0.879 59.084 58.200 0.009 0.000 0.919 43 S CB 0.214 63.416 63.200 0.003 0.000 0.780 43 S HN -0.638 7.682 8.310 0.017 0.000 0.507 44 D N 1.805 122.219 120.400 0.023 0.000 2.849 44 D HA 0.146 nan 4.640 nan 0.000 0.314 44 D C -1.996 174.330 176.300 0.044 0.000 1.210 44 D CA 0.021 54.037 54.000 0.027 0.000 0.756 44 D CB 0.943 41.757 40.800 0.024 0.000 1.222 44 D HN -0.468 7.736 8.370 0.027 0.183 0.521 45 R N 1.246 121.777 120.500 0.052 0.000 2.369 45 R HA 0.241 nan 4.340 nan 0.000 0.310 45 R C 0.450 176.802 176.300 0.087 0.000 1.141 45 R CA -0.779 55.372 56.100 0.085 0.000 1.116 45 R CB 0.020 30.384 30.300 0.107 0.000 1.135 45 R HN 0.203 8.496 8.270 0.038 0.000 0.529 46 K N 4.960 125.413 120.400 0.088 0.000 2.103 46 K HA -0.390 nan 4.320 nan 0.000 0.207 46 K C 1.763 178.436 176.600 0.122 0.000 1.048 46 K CA 3.692 60.032 56.287 0.087 0.000 0.930 46 K CB -0.188 32.362 32.500 0.083 0.000 0.716 46 K HN 0.293 8.586 8.250 0.081 0.006 0.444 47 G N -1.285 107.632 108.800 0.195 0.000 2.404 47 G HA2 -0.222 nan 3.960 nan 0.000 0.215 47 G HA3 -0.222 nan 3.960 nan 0.000 0.215 47 G C 0.962 175.980 174.900 0.197 0.000 1.174 47 G CA 1.788 47.067 45.100 0.299 0.000 0.780 47 G HN -0.448 8.285 8.290 0.189 -0.329 0.537 48 L N 1.385 122.722 121.223 0.190 0.000 2.083 48 L HA -0.456 nan 4.340 nan 0.000 0.209 48 L C 1.991 178.839 176.870 -0.036 0.000 1.083 48 L CA 2.879 57.724 54.840 0.008 0.000 0.752 48 L CB -0.324 41.722 42.059 -0.022 0.000 0.899 48 L HN -0.561 8.031 8.230 0.258 -0.207 0.433 49 D N 0.104 120.493 120.400 -0.019 0.000 2.097 49 D HA -0.265 nan 4.640 nan 0.000 0.195 49 D C 2.902 179.141 176.300 -0.101 0.000 0.989 49 D CA 3.601 57.570 54.000 -0.051 0.000 0.827 49 D CB -0.275 40.515 40.800 -0.017 0.000 0.966 49 D HN -0.270 8.111 8.370 0.028 0.005 0.456 50 L N -0.951 120.198 121.223 -0.123 0.000 2.056 50 L HA -0.309 nan 4.340 nan 0.000 0.207 50 L C 2.254 178.838 176.870 -0.476 0.000 1.078 50 L CA 2.849 57.557 54.840 -0.221 0.000 0.749 50 L CB 0.124 42.107 42.059 -0.127 0.000 0.901 50 L HN -0.104 8.092 8.230 -0.057 0.000 0.433 51 L N -1.252 119.564 121.223 -0.677 0.000 2.042 51 L HA -0.422 nan 4.340 nan 0.000 0.210 51 L C 1.656 178.306 176.870 -0.366 0.000 1.076 51 L CA 2.995 57.392 54.840 -0.737 0.000 0.749 51 L CB -0.561 41.185 42.059 -0.521 0.000 0.893 51 L HN 0.168 8.068 8.230 -0.550 0.000 0.432 52 R N -1.926 118.477 120.500 -0.161 0.000 2.117 52 R HA -0.373 nan 4.340 nan 0.000 0.243 52 R C 2.089 178.297 176.300 -0.154 0.000 1.143 52 R CA 3.230 59.260 56.100 -0.117 0.000 0.968 52 R CB -0.380 29.816 30.300 -0.173 0.000 0.863 52 R HN -0.065 8.010 8.270 -0.144 0.108 0.444 53 M N -3.147 116.354 119.600 -0.165 0.000 2.349 53 M HA -0.122 nan 4.480 nan 0.000 0.266 53 M C 0.687 176.914 176.300 -0.121 0.000 1.076 53 M CA 1.865 57.092 55.300 -0.122 0.000 1.126 53 M CB -0.240 32.306 32.600 -0.090 0.000 1.392 53 M HN -0.591 7.483 8.290 -0.184 0.106 0.440 54 K N -2.451 117.828 120.400 -0.202 0.000 2.323 54 K HA 0.061 nan 4.320 nan 0.000 0.197 54 K C 0.536 177.011 176.600 -0.208 0.000 1.043 54 K CA 0.474 56.672 56.287 -0.148 0.000 0.997 54 K CB 0.951 33.402 32.500 -0.081 0.000 0.807 54 K HN -0.561 7.373 8.250 -0.292 0.141 0.497 55 V N -3.962 115.721 119.914 -0.384 0.000 2.963 55 V HA 0.069 nan 4.120 nan 0.000 0.306 55 V C -0.334 175.724 176.094 -0.060 0.000 1.077 55 V CA -1.351 60.766 62.300 -0.306 0.000 1.124 55 V CB -0.043 31.616 31.823 -0.272 0.000 0.987 55 V HN -0.655 7.309 8.190 -0.376 0.000 0.487 56 E N 2.480 122.698 120.200 0.030 0.000 2.299 56 E HA 0.304 nan 4.350 nan 0.000 0.265 56 E C -1.367 175.258 176.600 0.042 0.000 0.911 56 E CA -1.874 54.549 56.400 0.039 0.000 0.789 56 E CB 3.818 33.556 29.700 0.063 0.000 1.246 56 E HN 0.199 8.833 8.360 0.059 -0.238 0.427 57 E N 2.211 122.428 120.200 0.029 0.000 2.558 57 E HA -0.541 nan 4.350 nan 0.000 0.255 57 E C 0.594 177.217 176.600 0.040 0.000 0.968 57 E CA 1.661 58.078 56.400 0.030 0.000 0.939 57 E CB -0.210 29.501 29.700 0.018 0.000 0.921 57 E HN 0.521 8.892 8.360 0.019 0.000 0.477 58 G N 6.629 115.455 108.800 0.043 0.000 2.232 58 G HA2 -0.445 nan 3.960 nan 0.000 0.226 58 G HA3 -0.445 nan 3.960 nan 0.000 0.226 58 G C -0.099 174.836 174.900 0.059 0.000 0.996 58 G CA -0.316 44.810 45.100 0.044 0.000 0.626 58 G HN 0.786 8.980 8.290 0.042 0.121 0.509 59 D N 2.667 123.118 120.400 0.084 0.000 2.361 59 D HA 0.277 nan 4.640 nan 0.000 0.239 59 D C -1.245 175.111 176.300 0.093 0.000 1.200 59 D CA 0.844 54.922 54.000 0.131 0.000 0.915 59 D CB 1.002 41.941 40.800 0.231 0.000 1.170 59 D HN -0.247 8.095 8.370 0.079 0.075 0.444 60 V N -1.089 118.893 119.914 0.114 0.000 2.588 60 V HA 0.659 nan 4.120 nan 0.000 0.304 60 V C -1.023 175.107 176.094 0.060 0.000 1.042 60 V CA -1.046 61.279 62.300 0.041 0.000 0.877 60 V CB 2.798 34.627 31.823 0.012 0.000 0.996 60 V HN -0.061 8.229 8.190 0.168 0.000 0.425 61 I N 5.342 125.874 120.570 -0.063 0.000 2.321 61 I HA 0.510 nan 4.170 nan 0.000 0.291 61 I C -0.989 175.051 176.117 -0.128 0.000 0.998 61 I CA -0.884 60.369 61.300 -0.079 0.000 1.227 61 I CB 0.949 38.770 38.000 -0.298 0.000 1.368 61 I HN 0.663 8.796 8.210 -0.129 0.000 0.466 62 L N 7.061 128.250 121.223 -0.056 0.000 2.326 62 L HA 0.609 nan 4.340 nan 0.000 0.278 62 L C -1.376 175.449 176.870 -0.075 0.000 1.092 62 L CA -0.223 54.563 54.840 -0.091 0.000 0.810 62 L CB 0.300 42.335 42.059 -0.039 0.000 1.153 62 L HN 0.514 8.654 8.230 0.017 0.101 0.439 63 V N 0.268 120.102 119.914 -0.134 0.000 2.841 63 V HA 0.396 nan 4.120 nan 0.000 0.310 63 V C -0.572 175.551 176.094 0.048 0.000 1.090 63 V CA -1.302 60.981 62.300 -0.029 0.000 0.930 63 V CB 3.013 34.801 31.823 -0.059 0.000 1.014 63 V HN 0.993 9.054 8.190 -0.214 0.000 0.425 64 K N 4.828 125.280 120.400 0.087 0.000 2.001 64 K HA -0.287 nan 4.320 nan 0.000 0.208 64 K C -0.880 175.817 176.600 0.162 0.000 1.048 64 K CA 3.780 60.124 56.287 0.096 0.000 0.932 64 K CB 0.637 33.172 32.500 0.060 0.000 0.715 64 K HN 0.587 8.879 8.250 0.071 0.000 0.437 65 K N -6.795 113.727 120.400 0.204 0.000 2.439 65 K HA 0.314 nan 4.320 nan 0.000 0.260 65 K C 1.643 178.397 176.600 0.258 0.000 1.032 65 K CA -1.715 54.686 56.287 0.190 0.000 0.882 65 K CB 3.288 35.839 32.500 0.085 0.000 1.420 65 K HN -0.786 7.580 8.250 0.193 0.000 0.455 66 L N -0.076 121.149 121.223 0.004 0.000 2.083 66 L HA -0.416 nan 4.340 nan 0.000 0.209 66 L C 0.663 177.564 176.870 0.052 0.000 1.083 66 L CA 3.888 58.645 54.840 -0.138 0.000 0.752 66 L CB -0.291 41.583 42.059 -0.309 0.000 0.899 66 L HN 0.100 8.475 8.230 -0.072 -0.188 0.433 67 D N -5.912 114.517 120.400 0.048 0.000 2.371 67 D HA -0.244 nan 4.640 nan 0.000 0.221 67 D C 1.264 177.625 176.300 0.101 0.000 0.986 67 D CA 1.741 55.779 54.000 0.063 0.000 0.899 67 D CB -0.882 39.939 40.800 0.035 0.000 0.902 67 D HN 0.064 8.447 8.370 0.022 0.000 0.530 68 R N -3.253 117.332 120.500 0.142 0.000 2.317 68 R HA 0.179 nan 4.340 nan 0.000 0.208 68 R C 0.815 177.258 176.300 0.238 0.000 0.914 68 R CA -0.687 55.495 56.100 0.138 0.000 1.060 68 R CB -0.232 30.130 30.300 0.104 0.000 1.015 68 R HN -0.067 8.127 8.270 0.167 0.176 0.498 69 L N -0.216 121.185 121.223 0.297 0.000 2.276 69 L HA 0.118 nan 4.340 nan 0.000 0.194 69 L C -0.053 176.981 176.870 0.273 0.000 1.099 69 L CA 0.916 55.972 54.840 0.360 0.000 0.800 69 L CB 1.383 43.651 42.059 0.349 0.000 0.994 69 L HN -0.760 7.566 8.230 0.260 0.060 0.475 70 G N -4.772 104.141 108.800 0.188 0.000 2.417 70 G HA2 0.224 nan 3.960 nan 0.000 0.334 70 G HA3 0.224 nan 3.960 nan 0.000 0.334 70 G C -0.959 174.003 174.900 0.104 0.000 1.150 70 G CA -0.974 44.206 45.100 0.132 0.000 0.923 70 G HN -0.892 7.506 8.290 0.181 0.000 0.485 71 R N 0.670 121.221 120.500 0.086 0.000 2.193 71 R HA -0.272 nan 4.340 nan 0.000 0.229 71 R C -1.035 175.292 176.300 0.045 0.000 1.110 71 R CA 1.920 58.058 56.100 0.064 0.000 0.988 71 R CB 0.362 30.696 30.300 0.056 0.000 0.871 71 R HN 0.294 8.838 8.270 0.096 -0.216 0.458 72 D N -8.469 111.955 120.400 0.041 0.000 2.738 72 D HA -0.012 nan 4.640 nan 0.000 0.308 72 D C -0.448 175.866 176.300 0.023 0.000 1.311 72 D CA -0.770 53.246 54.000 0.026 0.000 0.799 72 D CB 0.335 41.147 40.800 0.020 0.000 1.332 72 D HN -0.878 7.480 8.370 0.050 0.042 0.441 73 T N -0.099 114.461 114.554 0.011 0.000 2.759 73 T HA -0.234 nan 4.350 nan 0.000 0.269 73 T C 1.353 176.060 174.700 0.012 0.000 1.042 73 T CA 4.857 66.960 62.100 0.004 0.000 1.140 73 T CB -0.410 68.455 68.868 -0.005 0.000 0.864 73 T HN 0.276 8.520 8.240 0.007 0.000 0.455 74 A N 1.160 123.988 122.820 0.013 0.000 1.929 74 A HA -0.195 nan 4.320 nan 0.000 0.216 74 A C 1.519 179.116 177.584 0.021 0.000 1.176 74 A CA 3.009 55.055 52.037 0.014 0.000 0.628 74 A CB -0.843 18.163 19.000 0.011 0.000 0.816 74 A HN -0.346 7.893 8.150 0.012 -0.082 0.444 75 D N -0.605 119.812 120.400 0.028 0.000 2.117 75 D HA -0.210 nan 4.640 nan 0.000 0.198 75 D C 2.041 178.374 176.300 0.054 0.000 0.982 75 D CA 2.761 56.783 54.000 0.038 0.000 0.828 75 D CB -0.074 40.753 40.800 0.045 0.000 0.967 75 D HN -0.163 8.379 8.370 0.027 -0.156 0.464 76 M N -0.338 119.297 119.600 0.059 0.000 2.080 76 M HA -0.453 nan 4.480 nan 0.000 0.260 76 M C 2.497 178.846 176.300 0.082 0.000 1.068 76 M CA 4.620 59.969 55.300 0.082 0.000 1.109 76 M CB 0.153 32.787 32.600 0.056 0.000 1.342 76 M HN 0.035 8.281 8.290 0.047 0.072 0.405 77 I N -1.131 119.470 120.570 0.052 0.000 2.226 77 I HA -0.556 nan 4.170 nan 0.000 0.245 77 I C 1.998 178.142 176.117 0.044 0.000 1.100 77 I CA 3.804 65.132 61.300 0.046 0.000 1.374 77 I CB -0.384 37.632 38.000 0.025 0.000 1.057 77 I HN -0.044 8.189 8.210 0.038 0.000 0.413 78 Q N 0.118 119.937 119.800 0.032 0.000 2.124 78 Q HA -0.261 nan 4.340 nan 0.000 0.202 78 Q C 2.313 178.324 176.000 0.019 0.000 0.977 78 Q CA 2.858 58.670 55.803 0.014 0.000 0.850 78 Q CB -0.484 28.255 28.738 0.002 0.000 0.901 78 Q HN -0.426 7.861 8.270 0.030 0.000 0.429 79 L N -0.872 120.385 121.223 0.057 0.000 2.056 79 L HA -0.346 nan 4.340 nan 0.000 0.207 79 L C 2.052 179.045 176.870 0.205 0.000 1.078 79 L CA 3.231 58.139 54.840 0.115 0.000 0.749 79 L CB -0.294 41.854 42.059 0.147 0.000 0.901 79 L HN -0.260 8.006 8.230 0.061 0.000 0.433 80 I N -0.872 119.800 120.570 0.169 0.000 2.208 80 I HA -0.642 nan 4.170 nan 0.000 0.245 80 I C 2.005 178.194 176.117 0.120 0.000 1.097 80 I CA 4.452 65.853 61.300 0.169 0.000 1.363 80 I CB -0.468 37.623 38.000 0.151 0.000 1.051 80 I HN -0.171 8.125 8.210 0.143 0.000 0.413 81 K N -1.150 119.288 120.400 0.064 0.000 2.103 81 K HA -0.320 nan 4.320 nan 0.000 0.204 81 K C 2.583 179.168 176.600 -0.025 0.000 1.052 81 K CA 3.626 59.926 56.287 0.021 0.000 0.945 81 K CB -0.385 32.118 32.500 0.004 0.000 0.722 81 K HN -0.312 7.975 8.250 0.062 0.000 0.443 82 E N 0.333 120.487 120.200 -0.078 0.000 2.023 82 E HA -0.327 nan 4.350 nan 0.000 0.196 82 E C 2.696 179.114 176.600 -0.303 0.000 1.003 82 E CA 3.178 59.440 56.400 -0.230 0.000 0.809 82 E CB -0.029 29.445 29.700 -0.376 0.000 0.755 82 E HN -0.052 8.281 8.360 -0.044 0.000 0.449 83 F N -2.301 117.608 119.950 -0.069 0.000 2.186 83 F HA -0.289 nan 4.527 nan 0.000 0.299 83 F C 2.196 177.964 175.800 -0.053 0.000 1.090 83 F CA 3.422 61.375 58.000 -0.078 0.000 1.307 83 F CB -0.184 38.759 39.000 -0.095 0.000 1.019 83 F HN 0.069 8.348 8.300 -0.036 0.000 0.489 84 D N 0.167 120.638 120.400 0.118 0.000 2.149 84 D HA -0.348 nan 4.640 nan 0.000 0.198 84 D C 2.437 178.750 176.300 0.021 0.000 0.990 84 D CA 3.401 57.441 54.000 0.065 0.000 0.839 84 D CB -0.089 40.743 40.800 0.053 0.000 0.948 84 D HN 0.268 8.613 8.370 0.136 0.107 0.460 85 A N -1.191 121.618 122.820 -0.017 0.000 2.067 85 A HA -0.063 nan 4.320 nan 0.000 0.219 85 A C 1.446 179.005 177.584 -0.041 0.000 1.158 85 A CA 2.362 54.377 52.037 -0.037 0.000 0.661 85 A CB -0.515 18.447 19.000 -0.063 0.000 0.801 85 A HN -0.249 7.789 8.150 -0.030 0.094 0.452 86 Q N -3.000 116.773 119.800 -0.045 0.000 2.320 86 Q HA 0.056 nan 4.340 nan 0.000 0.201 86 Q C 0.069 176.072 176.000 0.006 0.000 0.910 86 Q CA -1.034 54.748 55.803 -0.035 0.000 0.946 86 Q CB 0.343 29.044 28.738 -0.062 0.000 1.062 86 Q HN -0.695 7.412 8.270 -0.054 0.130 0.503 87 G N -2.017 106.795 108.800 0.019 0.000 2.160 87 G HA2 -0.358 nan 3.960 nan 0.000 0.251 87 G HA3 -0.358 nan 3.960 nan 0.000 0.251 87 G C -1.151 173.777 174.900 0.048 0.000 1.008 87 G CA 0.450 45.567 45.100 0.029 0.000 0.724 87 G HN -0.495 7.622 8.290 0.013 0.181 0.514 88 V N 0.316 120.277 119.914 0.078 0.000 2.495 88 V HA 0.584 nan 4.120 nan 0.000 0.298 88 V C -1.120 175.016 176.094 0.069 0.000 1.031 88 V CA -1.567 60.784 62.300 0.084 0.000 0.871 88 V CB 1.302 33.214 31.823 0.148 0.000 0.988 88 V HN -0.339 7.880 8.190 0.091 0.024 0.432 89 S N 5.291 121.002 115.700 0.018 0.000 2.681 89 S HA 0.597 nan 4.470 nan 0.000 0.299 89 S C -1.413 173.134 174.600 -0.089 0.000 1.113 89 S CA -2.468 55.727 58.200 -0.008 0.000 1.013 89 S CB 3.009 66.212 63.200 0.005 0.000 1.076 89 S HN -0.083 8.235 8.310 0.014 0.000 0.534 90 I N -0.597 119.897 120.570 -0.127 0.000 2.569 90 I HA 0.638 nan 4.170 nan 0.000 0.296 90 I C -1.956 173.953 176.117 -0.347 0.000 1.028 90 I CA -0.929 60.190 61.300 -0.303 0.000 1.082 90 I CB 3.313 41.084 38.000 -0.382 0.000 1.264 90 I HN 0.026 8.200 8.210 -0.060 0.000 0.429 91 R N 3.042 123.266 120.500 -0.460 0.000 2.483 91 R HA 0.547 nan 4.340 nan 0.000 0.303 91 R C -1.719 174.331 176.300 -0.417 0.000 0.987 91 R CA -1.525 54.396 56.100 -0.298 0.000 0.881 91 R CB 3.381 33.604 30.300 -0.129 0.000 1.177 91 R HN 0.583 8.574 8.270 -0.466 0.000 0.451 92 F N 5.761 125.720 119.950 0.016 0.000 2.335 92 F HA 0.365 nan 4.527 nan 0.000 0.365 92 F C 0.456 176.266 175.800 0.016 0.000 1.122 92 F CA -0.269 57.742 58.000 0.020 0.000 1.151 92 F CB -0.825 38.187 39.000 0.020 0.000 1.282 92 F HN 0.882 9.267 8.300 0.141 0.000 0.513 93 I N 5.723 126.361 120.570 0.114 0.000 2.091 93 I HA -0.606 nan 4.170 nan 0.000 0.239 93 I C 1.726 177.891 176.117 0.081 0.000 1.061 93 I CA 4.474 65.817 61.300 0.071 0.000 1.317 93 I CB -0.138 37.886 38.000 0.041 0.000 1.031 93 I HN 0.692 8.946 8.210 0.074 0.000 0.401 94 D N -0.407 120.046 120.400 0.089 0.000 2.097 94 D HA -0.153 nan 4.640 nan 0.000 0.197 94 D C 1.683 178.021 176.300 0.063 0.000 0.984 94 D CA 2.623 56.661 54.000 0.065 0.000 0.826 94 D CB -0.403 40.431 40.800 0.056 0.000 0.973 94 D HN -0.298 8.135 8.370 0.105 0.000 0.460 95 D N -3.590 116.859 120.400 0.083 0.000 2.310 95 D HA -0.074 nan 4.640 nan 0.000 0.212 95 D C 1.481 177.820 176.300 0.064 0.000 0.965 95 D CA 0.692 54.726 54.000 0.056 0.000 0.879 95 D CB 0.108 40.923 40.800 0.026 0.000 0.921 95 D HN -0.226 8.214 8.370 0.116 0.000 0.510 96 G N -0.731 108.124 108.800 0.092 0.000 2.176 96 G HA2 -0.350 nan 3.960 nan 0.000 0.253 96 G HA3 -0.350 nan 3.960 nan 0.000 0.253 96 G C -0.433 174.529 174.900 0.103 0.000 0.979 96 G CA 0.210 45.357 45.100 0.079 0.000 0.641 96 G HN -0.448 7.748 8.290 0.108 0.159 0.530 97 I N -0.410 120.259 120.570 0.164 0.000 2.472 97 I HA 0.099 nan 4.170 nan 0.000 0.290 97 I C -1.023 175.254 176.117 0.266 0.000 1.016 97 I CA -0.213 61.202 61.300 0.191 0.000 1.348 97 I CB 1.119 39.213 38.000 0.157 0.000 1.417 97 I HN -0.704 7.590 8.210 0.205 0.039 0.521 98 S N 3.775 119.584 115.700 0.181 0.000 2.632 98 S HA 0.698 nan 4.470 nan 0.000 0.289 98 S C -0.290 174.389 174.600 0.132 0.000 1.115 98 S CA -1.822 56.457 58.200 0.131 0.000 0.889 98 S CB 2.329 65.569 63.200 0.066 0.000 1.116 98 S HN -0.014 8.380 8.310 0.141 0.000 0.486 99 T N -2.755 111.855 114.554 0.094 0.000 3.145 99 T HA 0.438 nan 4.350 nan 0.000 0.281 99 T C 0.210 174.943 174.700 0.056 0.000 1.003 99 T CA -1.059 61.096 62.100 0.091 0.000 0.901 99 T CB 0.881 69.820 68.868 0.117 0.000 1.112 99 T HN 0.105 8.378 8.240 0.055 0.000 0.535 100 D N 4.436 124.861 120.400 0.041 0.000 2.472 100 D HA -0.086 nan 4.640 nan 0.000 0.248 100 D C 1.497 177.817 176.300 0.032 0.000 1.174 100 D CA 1.722 55.740 54.000 0.031 0.000 0.883 100 D CB -0.157 40.657 40.800 0.025 0.000 1.149 100 D HN -0.719 7.674 8.370 0.038 0.000 0.488 101 G N 5.366 114.183 108.800 0.030 0.000 2.698 101 G HA2 -0.567 nan 3.960 nan 0.000 0.337 101 G HA3 -0.567 nan 3.960 nan 0.000 0.337 101 G C 0.514 175.431 174.900 0.028 0.000 1.286 101 G CA 1.096 46.212 45.100 0.026 0.000 1.000 101 G HN 0.075 8.383 8.290 0.030 0.000 0.547 102 E N 1.793 122.007 120.200 0.024 0.000 2.037 102 E HA -0.406 nan 4.350 nan 0.000 0.214 102 E C 2.197 178.813 176.600 0.026 0.000 1.041 102 E CA 2.831 59.245 56.400 0.022 0.000 0.872 102 E CB -0.411 29.300 29.700 0.019 0.000 0.785 102 E HN 0.283 8.655 8.360 0.021 0.000 0.476 103 M N -0.725 118.893 119.600 0.030 0.000 2.195 103 M HA -0.254 nan 4.480 nan 0.000 0.260 103 M C 1.634 177.961 176.300 0.045 0.000 1.066 103 M CA 3.379 58.700 55.300 0.036 0.000 1.089 103 M CB -0.652 31.973 32.600 0.041 0.000 1.377 103 M HN 0.253 8.560 8.290 0.028 0.000 0.411 104 G N -3.020 105.810 108.800 0.049 0.000 2.422 104 G HA2 -0.362 nan 3.960 nan 0.000 0.218 104 G HA3 -0.362 nan 3.960 nan 0.000 0.218 104 G C 0.904 175.833 174.900 0.048 0.000 1.146 104 G CA 1.907 47.043 45.100 0.059 0.000 0.769 104 G HN -0.430 7.781 8.290 0.043 0.104 0.547 105 K N 2.366 122.787 120.400 0.036 0.000 2.103 105 K HA -0.275 nan 4.320 nan 0.000 0.204 105 K C 2.494 179.108 176.600 0.024 0.000 1.052 105 K CA 2.827 59.130 56.287 0.028 0.000 0.945 105 K CB -0.252 32.261 32.500 0.021 0.000 0.722 105 K HN -0.079 8.057 8.250 0.033 0.134 0.443 106 M N -0.798 118.816 119.600 0.024 0.000 2.159 106 M HA -0.369 nan 4.480 nan 0.000 0.263 106 M C 2.214 178.524 176.300 0.017 0.000 1.063 106 M CA 3.928 59.239 55.300 0.018 0.000 1.110 106 M CB -0.165 32.445 32.600 0.017 0.000 1.374 106 M HN -0.129 8.105 8.290 0.026 0.071 0.411 107 V N -0.306 119.624 119.914 0.026 0.000 2.358 107 V HA -0.337 nan 4.120 nan 0.000 0.246 107 V C 1.944 178.046 176.094 0.014 0.000 1.047 107 V CA 4.736 67.048 62.300 0.020 0.000 1.035 107 V CB -1.427 30.425 31.823 0.048 0.000 0.658 107 V HN 0.225 8.346 8.190 0.036 0.090 0.452 108 V N -1.112 118.818 119.914 0.027 0.000 2.427 108 V HA -0.445 nan 4.120 nan 0.000 0.248 108 V C 1.937 178.038 176.094 0.011 0.000 1.051 108 V CA 4.871 67.185 62.300 0.023 0.000 1.048 108 V CB -1.038 30.803 31.823 0.031 0.000 0.666 108 V HN -0.402 7.810 8.190 0.036 0.000 0.456 109 T N 3.108 117.669 114.554 0.011 0.000 2.684 109 T HA -0.402 nan 4.350 nan 0.000 0.267 109 T C 1.696 176.396 174.700 0.000 0.000 1.036 109 T CA 5.073 67.177 62.100 0.005 0.000 1.148 109 T CB -0.516 68.356 68.868 0.006 0.000 0.863 109 T HN -0.635 7.614 8.240 0.015 0.000 0.436 110 I N 1.248 121.817 120.570 -0.002 0.000 2.252 110 I HA -0.471 nan 4.170 nan 0.000 0.245 110 I C 1.370 177.478 176.117 -0.015 0.000 1.102 110 I CA 4.410 65.704 61.300 -0.009 0.000 1.385 110 I CB -0.241 37.751 38.000 -0.013 0.000 1.064 110 I HN 0.128 8.338 8.210 0.001 0.000 0.414 111 L N -0.626 120.587 121.223 -0.017 0.000 2.042 111 L HA -0.535 nan 4.340 nan 0.000 0.210 111 L C 2.264 179.127 176.870 -0.012 0.000 1.076 111 L CA 3.733 58.559 54.840 -0.022 0.000 0.749 111 L CB -0.535 41.510 42.059 -0.023 0.000 0.893 111 L HN 0.354 8.467 8.230 -0.014 0.108 0.432 112 S N -0.273 115.424 115.700 -0.005 0.000 2.368 112 S HA -0.375 nan 4.470 nan 0.000 0.225 112 S C 1.775 176.373 174.600 -0.004 0.000 1.030 112 S CA 4.104 62.302 58.200 -0.003 0.000 0.999 112 S CB -0.751 62.449 63.200 0.001 0.000 0.844 112 S HN 0.104 8.413 8.310 -0.002 0.000 0.459 113 A N 1.627 124.444 122.820 -0.005 0.000 1.892 113 A HA -0.295 nan 4.320 nan 0.000 0.218 113 A C 1.908 179.488 177.584 -0.007 0.000 1.188 113 A CA 3.194 55.228 52.037 -0.005 0.000 0.631 113 A CB -0.844 18.153 19.000 -0.006 0.000 0.822 113 A HN -0.221 7.926 8.150 -0.005 0.000 0.447 114 V N -1.363 118.544 119.914 -0.011 0.000 2.427 114 V HA -0.462 nan 4.120 nan 0.000 0.248 114 V C 2.065 178.153 176.094 -0.010 0.000 1.051 114 V CA 3.716 66.008 62.300 -0.013 0.000 1.048 114 V CB -1.621 30.190 31.823 -0.019 0.000 0.666 114 V HN 0.267 8.450 8.190 -0.012 0.000 0.456 115 A N -0.498 122.317 122.820 -0.009 0.000 1.870 115 A HA -0.530 nan 4.320 nan 0.000 0.219 115 A C 1.941 179.523 177.584 -0.004 0.000 1.224 115 A CA 3.451 55.484 52.037 -0.005 0.000 0.650 115 A CB -1.029 17.969 19.000 -0.003 0.000 0.836 115 A HN 0.409 8.367 8.150 -0.010 0.186 0.454 116 Q N -0.849 118.949 119.800 -0.004 0.000 2.002 116 Q HA -0.380 nan 4.340 nan 0.000 0.204 116 Q C 2.673 178.671 176.000 -0.003 0.000 0.988 116 Q CA 2.583 58.384 55.803 -0.003 0.000 0.843 116 Q CB 0.076 28.812 28.738 -0.003 0.000 0.908 116 Q HN 0.141 8.409 8.270 -0.004 0.000 0.420 117 A N -2.273 120.545 122.820 -0.004 0.000 2.019 117 A HA -0.197 nan 4.320 nan 0.000 0.219 117 A C 1.360 178.942 177.584 -0.004 0.000 1.164 117 A CA 1.697 53.731 52.037 -0.004 0.000 0.644 117 A CB -0.151 18.845 19.000 -0.005 0.000 0.805 117 A HN 0.118 8.157 8.150 -0.005 0.108 0.449 118 E N -1.309 118.888 120.200 -0.005 0.000 2.122 118 E HA -0.133 nan 4.350 nan 0.000 0.190 118 E C 0.985 177.584 176.600 -0.003 0.000 0.977 118 E CA 0.495 56.893 56.400 -0.005 0.000 0.820 118 E CB 0.358 30.054 29.700 -0.006 0.000 0.770 118 E HN 0.052 8.385 8.360 -0.006 0.024 0.462 119 R N 0.000 120.499 120.500 -0.002 0.000 2.786 119 R HA 0.000 nan 4.340 nan 0.000 0.208 119 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 119 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 119 R HN 0.000 8.081 8.270 -0.003 0.188 0.535