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 1yij_1_K DATA FIRST_RESID 1 DATA SEQUENCE MEALGADVTQ GLEKGSLITC ADNTGARELK VISVHGYSGT KNRLPKAGLG DATA SEQUENCE DKITVSVTKG TPEMRRQVLE AVVVRQRKPI RRPDGTRVKF EDNAAVIVDE DATA SEQUENCE NEDPRGTELK GPIAREVAQR FGSVASAATM IV 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 0.000 176.286 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 E N 0.960 121.122 120.200 -0.063 0.000 2.343 2 E HA 0.587 4.937 4.350 -0.000 0.000 0.269 2 E C -0.525 176.044 176.600 -0.051 0.000 1.047 2 E CA -0.195 56.168 56.400 -0.062 0.000 0.874 2 E CB 1.473 31.119 29.700 -0.092 0.000 1.033 2 E HN 0.568 nan 8.360 nan 0.000 0.409 3 A N 3.812 126.612 122.820 -0.033 0.000 2.520 3 A HA 0.005 4.325 4.320 -0.000 0.000 0.235 3 A C 0.840 178.407 177.584 -0.028 0.000 1.065 3 A CA 0.110 52.135 52.037 -0.020 0.000 0.764 3 A CB 0.248 19.241 19.000 -0.012 0.000 1.002 3 A HN 0.829 nan 8.150 nan 0.000 0.502 4 L N 1.579 122.794 121.223 -0.013 0.000 2.307 4 L HA 0.168 4.508 4.340 -0.000 0.000 0.211 4 L C 1.870 178.740 176.870 -0.000 0.000 1.099 4 L CA 1.004 55.839 54.840 -0.010 0.000 0.816 4 L CB -0.254 41.811 42.059 0.009 0.000 0.952 4 L HN 1.202 nan 8.230 nan 0.000 0.455 5 G N 0.356 109.158 108.800 0.003 0.000 2.137 5 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.237 5 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.237 5 G C 0.093 175.002 174.900 0.015 0.000 1.002 5 G CA 0.180 45.284 45.100 0.006 0.000 0.702 5 G HN 0.631 nan 8.290 nan 0.000 0.515 6 A N -0.674 122.158 122.820 0.019 0.000 2.577 6 A HA 0.628 4.948 4.320 -0.000 0.000 0.297 6 A C -0.939 176.662 177.584 0.027 0.000 1.060 6 A CA -0.405 51.648 52.037 0.027 0.000 0.697 6 A CB 1.208 20.231 19.000 0.039 0.000 1.281 6 A HN 0.141 nan 8.150 nan 0.000 0.402 7 D N 1.244 121.660 120.400 0.027 0.000 2.264 7 D HA 0.475 5.115 4.640 -0.000 0.000 0.250 7 D C -0.565 175.754 176.300 0.031 0.000 1.113 7 D CA 0.350 54.366 54.000 0.026 0.000 0.871 7 D CB 1.832 42.645 40.800 0.023 0.000 1.167 7 D HN 0.248 nan 8.370 nan 0.000 0.447 8 V N 2.107 122.039 119.914 0.029 0.000 2.628 8 V HA 0.300 4.420 4.120 -0.000 0.000 0.306 8 V C 0.348 176.455 176.094 0.021 0.000 1.045 8 V CA -0.688 61.630 62.300 0.029 0.000 0.905 8 V CB 2.135 33.974 31.823 0.027 0.000 0.997 8 V HN 0.463 nan 8.190 nan 0.000 0.436 9 T N 3.759 118.326 114.554 0.021 0.000 2.853 9 T HA 0.306 4.656 4.350 -0.000 0.000 0.317 9 T C -0.127 174.575 174.700 0.003 0.000 1.059 9 T CA -0.341 61.767 62.100 0.013 0.000 0.954 9 T CB 0.629 69.507 68.868 0.017 0.000 0.994 9 T HN 0.696 nan 8.240 nan 0.000 0.479 10 Q N 1.484 121.275 119.800 -0.014 0.000 2.308 10 Q HA 0.260 4.600 4.340 -0.000 0.000 0.313 10 Q C 1.346 177.330 176.000 -0.027 0.000 1.075 10 Q CA 0.482 56.263 55.803 -0.037 0.000 0.995 10 Q CB 0.267 28.957 28.738 -0.080 0.000 1.107 10 Q HN 0.828 nan 8.270 nan 0.000 0.380 11 G N 2.654 111.440 108.800 -0.025 0.000 3.159 11 G HA2 0.296 4.256 3.960 -0.000 0.000 0.232 11 G HA3 0.296 4.256 3.960 -0.000 0.000 0.232 11 G C -0.159 174.726 174.900 -0.025 0.000 1.116 11 G CA -0.141 44.950 45.100 -0.015 0.000 0.767 11 G HN 0.391 nan 8.290 nan 0.000 0.547 12 L N -0.176 121.021 121.223 -0.043 0.000 2.301 12 L HA 0.692 5.032 4.340 -0.000 0.000 0.264 12 L C -0.494 176.340 176.870 -0.060 0.000 1.016 12 L CA -0.958 53.854 54.840 -0.047 0.000 0.821 12 L CB 2.265 44.293 42.059 -0.053 0.000 1.346 12 L HN -0.023 nan 8.230 nan 0.000 0.429 13 E N 0.148 120.320 120.200 -0.047 0.000 2.416 13 E HA 0.268 4.618 4.350 -0.000 0.000 0.273 13 E C -1.389 175.190 176.600 -0.035 0.000 0.935 13 E CA -1.097 55.276 56.400 -0.046 0.000 0.784 13 E CB 2.966 32.651 29.700 -0.025 0.000 1.301 13 E HN 0.345 nan 8.360 nan 0.000 0.454 14 K N 0.233 120.618 120.400 -0.025 0.000 2.472 14 K HA 0.089 4.409 4.320 -0.000 0.000 0.280 14 K C 0.630 177.226 176.600 -0.007 0.000 1.028 14 K CA 1.432 57.714 56.287 -0.009 0.000 1.045 14 K CB -0.135 32.371 32.500 0.010 0.000 0.902 14 K HN 0.747 nan 8.250 nan 0.000 0.478 15 G N 2.211 111.006 108.800 -0.008 0.000 2.218 15 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.216 15 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.216 15 G C -0.084 174.810 174.900 -0.010 0.000 0.994 15 G CA 0.041 45.137 45.100 -0.007 0.000 0.637 15 G HN 0.635 nan 8.290 nan 0.000 0.505 16 S N 0.683 116.373 115.700 -0.016 0.000 2.568 16 S HA 0.532 5.002 4.470 -0.000 0.000 0.282 16 S C 0.443 175.032 174.600 -0.018 0.000 1.338 16 S CA 0.083 58.273 58.200 -0.017 0.000 1.045 16 S CB 0.855 64.040 63.200 -0.024 0.000 0.873 16 S HN 0.420 nan 8.310 nan 0.000 0.516 17 L N 4.553 125.766 121.223 -0.016 0.000 2.287 17 L HA 0.596 4.936 4.340 -0.000 0.000 0.287 17 L C 0.052 176.910 176.870 -0.019 0.000 1.022 17 L CA -0.416 54.414 54.840 -0.016 0.000 0.814 17 L CB 0.492 42.544 42.059 -0.012 0.000 1.217 17 L HN 0.621 nan 8.230 nan 0.000 0.420 18 I N -1.154 119.401 120.570 -0.024 0.000 3.206 18 I HA 0.616 4.786 4.170 -0.000 0.000 0.313 18 I C -0.179 175.921 176.117 -0.029 0.000 1.103 18 I CA -0.743 60.540 61.300 -0.029 0.000 0.985 18 I CB 2.207 40.183 38.000 -0.040 0.000 1.240 18 I HN 0.240 nan 8.210 nan 0.000 0.464 19 T N 1.477 116.012 114.554 -0.031 0.000 2.889 19 T HA 0.169 4.519 4.350 -0.000 0.000 0.291 19 T C -0.435 174.242 174.700 -0.038 0.000 0.995 19 T CA -0.224 61.859 62.100 -0.029 0.000 1.092 19 T CB 0.844 69.698 68.868 -0.023 0.000 0.954 19 T HN 0.664 nan 8.240 nan 0.000 0.506 20 C N 4.328 123.608 119.300 -0.034 0.000 2.168 20 C HA 0.623 5.083 4.460 -0.000 0.000 0.333 20 C C 1.253 176.222 174.990 -0.036 0.000 1.106 20 C CA -0.975 58.019 59.018 -0.039 0.000 1.574 20 C CB -2.250 25.470 27.740 -0.034 0.000 2.055 20 C HN 0.961 nan 8.230 nan 0.000 0.473 21 A N 5.245 128.039 122.820 -0.043 0.000 3.046 21 A HA 0.428 4.748 4.320 -0.000 0.000 0.259 21 A C 0.231 177.796 177.584 -0.031 0.000 1.843 21 A CA 0.307 52.323 52.037 -0.035 0.000 1.451 21 A CB -0.665 18.310 19.000 -0.041 0.000 1.025 21 A HN 1.005 nan 8.150 nan 0.000 0.625 22 D N -1.625 118.759 120.400 -0.027 0.000 2.838 22 D HA 0.124 4.764 4.640 -0.000 0.000 0.334 22 D C -0.309 175.980 176.300 -0.019 0.000 1.315 22 D CA -0.375 53.611 54.000 -0.024 0.000 0.917 22 D CB 0.009 40.791 40.800 -0.031 0.000 1.435 22 D HN 0.017 nan 8.370 nan 0.000 0.517 23 N N -1.134 117.556 118.700 -0.017 0.000 2.328 23 N HA 0.038 4.778 4.740 -0.000 0.000 0.247 23 N C 0.671 176.173 175.510 -0.014 0.000 1.165 23 N CA 0.204 53.246 53.050 -0.013 0.000 0.873 23 N CB -0.079 38.402 38.487 -0.010 0.000 1.125 23 N HN 0.508 nan 8.380 nan 0.000 0.513 24 T N -3.838 110.705 114.554 -0.018 0.000 3.007 24 T HA 0.156 4.506 4.350 -0.000 0.000 0.270 24 T C 1.502 176.193 174.700 -0.016 0.000 1.107 24 T CA 1.165 63.254 62.100 -0.018 0.000 1.118 24 T CB -0.339 68.514 68.868 -0.024 0.000 0.889 24 T HN 0.434 nan 8.240 nan 0.000 0.506 25 G N 0.638 109.429 108.800 -0.015 0.000 2.184 25 G HA2 0.095 4.055 3.960 -0.000 0.000 0.206 25 G HA3 0.095 4.055 3.960 -0.000 0.000 0.206 25 G C 0.118 175.009 174.900 -0.014 0.000 0.995 25 G CA -0.256 44.837 45.100 -0.013 0.000 0.651 25 G HN 1.161 nan 8.290 nan 0.000 0.511 26 A N 0.158 122.968 122.820 -0.017 0.000 2.260 26 A HA 0.832 5.152 4.320 -0.000 0.000 0.314 26 A C 1.033 178.606 177.584 -0.019 0.000 1.257 26 A CA 0.090 52.116 52.037 -0.019 0.000 0.871 26 A CB 0.610 19.596 19.000 -0.023 0.000 1.166 26 A HN 0.341 nan 8.150 nan 0.000 0.522 27 R N 1.281 121.772 120.500 -0.016 0.000 2.072 27 R HA 0.135 4.475 4.340 -0.000 0.000 0.214 27 R C 0.495 176.785 176.300 -0.017 0.000 1.168 27 R CA 0.644 56.735 56.100 -0.015 0.000 1.020 27 R CB 0.197 30.490 30.300 -0.011 0.000 0.914 27 R HN 0.816 nan 8.270 nan 0.000 0.449 28 E N 1.181 121.371 120.200 -0.016 0.000 2.183 28 E HA 0.360 4.710 4.350 -0.000 0.000 0.271 28 E C -1.221 175.367 176.600 -0.020 0.000 0.919 28 E CA -0.375 56.015 56.400 -0.018 0.000 0.781 28 E CB 1.210 30.901 29.700 -0.014 0.000 1.140 28 E HN 0.024 nan 8.360 nan 0.000 0.402 29 L N 3.757 124.965 121.223 -0.024 0.000 2.346 29 L HA 0.507 4.847 4.340 -0.000 0.000 0.274 29 L C -0.256 176.599 176.870 -0.024 0.000 1.007 29 L CA -0.933 53.891 54.840 -0.027 0.000 0.818 29 L CB 1.868 43.906 42.059 -0.036 0.000 1.284 29 L HN 0.471 nan 8.230 nan 0.000 0.424 30 K N 2.275 122.662 120.400 -0.021 0.000 2.307 30 K HA 0.468 4.788 4.320 -0.000 0.000 0.263 30 K C -1.063 175.526 176.600 -0.019 0.000 0.973 30 K CA -0.598 55.678 56.287 -0.018 0.000 0.846 30 K CB 1.781 34.273 32.500 -0.013 0.000 1.100 30 K HN 0.355 nan 8.250 nan 0.000 0.438 31 V N 6.615 126.516 119.914 -0.021 0.000 2.655 31 V HA 0.036 4.156 4.120 -0.000 0.000 0.300 31 V C 1.221 177.308 176.094 -0.011 0.000 1.044 31 V CA 0.405 62.692 62.300 -0.021 0.000 1.095 31 V CB 0.863 32.668 31.823 -0.029 0.000 0.952 31 V HN 0.848 nan 8.190 nan 0.000 0.485 32 I N 1.777 122.344 120.570 -0.005 0.000 3.812 32 I HA 0.168 4.338 4.170 -0.000 0.000 0.292 32 I C 0.725 176.852 176.117 0.016 0.000 1.206 32 I CA 0.566 61.869 61.300 0.005 0.000 1.370 32 I CB 0.840 38.843 38.000 0.006 0.000 1.328 32 I HN 0.619 nan 8.210 nan 0.000 0.453 33 S N -0.336 115.377 115.700 0.021 0.000 2.596 33 S HA 0.539 5.009 4.470 -0.000 0.000 0.270 33 S C -0.908 173.719 174.600 0.046 0.000 1.155 33 S CA -0.480 57.745 58.200 0.043 0.000 0.827 33 S CB 3.062 66.295 63.200 0.054 0.000 1.130 33 S HN -0.180 nan 8.310 nan 0.000 0.467 34 V N 2.289 122.247 119.914 0.074 0.000 2.378 34 V HA 0.335 4.455 4.120 -0.000 0.000 0.288 34 V C -0.278 175.906 176.094 0.150 0.000 1.016 34 V CA -0.649 61.698 62.300 0.078 0.000 0.840 34 V CB 0.911 32.722 31.823 -0.020 0.000 0.994 34 V HN 0.956 nan 8.190 nan 0.000 0.431 35 H N 3.894 123.002 119.070 0.063 0.000 3.125 35 H HA 0.319 4.875 4.556 0.000 0.000 0.310 35 H C 1.353 176.744 175.328 0.105 0.000 0.980 35 H CA 1.918 58.010 56.048 0.074 0.000 1.422 35 H CB 0.537 30.336 29.762 0.062 0.000 1.432 35 H HN 1.060 nan 8.280 nan 0.000 0.577 36 G N 3.388 111.988 108.800 -0.334 0.000 2.168 36 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.263 36 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.263 36 G C -0.189 174.721 174.900 0.017 0.000 0.977 36 G CA 0.559 45.556 45.100 -0.171 0.000 0.659 36 G HN 0.757 nan 8.290 nan 0.000 0.533 37 Y N 1.803 122.067 120.300 -0.060 0.000 2.330 37 Y HA 0.581 5.131 4.550 -0.000 0.000 0.336 37 Y C 0.273 176.157 175.900 -0.027 0.000 1.036 37 Y CA -0.778 57.307 58.100 -0.026 0.000 1.125 37 Y CB 1.724 40.183 38.460 -0.003 0.000 1.194 37 Y HN 0.570 nan 8.280 nan 0.000 0.469 38 S N 4.088 119.327 115.700 -0.769 0.000 2.594 38 S HA 0.781 5.251 4.470 -0.000 0.000 0.296 38 S C -0.020 174.027 174.600 -0.922 0.000 1.124 38 S CA -0.235 57.610 58.200 -0.592 0.000 1.011 38 S CB 1.366 64.389 63.200 -0.295 0.000 1.016 38 S HN 1.004 nan 8.310 nan 0.000 0.485 39 G N 1.148 109.577 108.800 -0.617 0.000 3.086 39 G HA2 0.632 4.592 3.960 -0.000 0.000 0.159 39 G HA3 0.632 4.592 3.960 -0.000 0.000 0.159 39 G C -0.208 174.600 174.900 -0.153 0.000 1.654 39 G CA -0.061 44.832 45.100 -0.344 0.000 1.078 39 G HN 1.076 nan 8.290 nan 0.000 0.558 40 T N -1.318 113.207 114.554 -0.047 0.000 2.886 40 T HA 0.367 4.717 4.350 -0.000 0.000 0.330 40 T C -0.912 173.785 174.700 -0.004 0.000 1.488 40 T CA -0.645 61.438 62.100 -0.029 0.000 1.054 40 T CB 1.395 70.255 68.868 -0.014 0.000 1.348 40 T HN 0.562 nan 8.240 nan 0.000 0.489 41 K N 2.794 123.190 120.400 -0.006 0.000 2.513 41 K HA -0.112 4.208 4.320 -0.000 0.000 0.275 41 K C 0.556 177.163 176.600 0.011 0.000 1.025 41 K CA 1.092 57.380 56.287 0.001 0.000 1.125 41 K CB -0.004 32.495 32.500 -0.001 0.000 0.843 41 K HN 0.692 nan 8.250 nan 0.000 0.486 42 N N 0.778 119.487 118.700 0.014 0.000 2.961 42 N HA -0.242 4.498 4.740 -0.000 0.000 0.223 42 N C -0.267 175.260 175.510 0.029 0.000 0.866 42 N CA 1.310 54.371 53.050 0.019 0.000 1.030 42 N CB -0.882 37.614 38.487 0.014 0.000 1.037 42 N HN 0.730 nan 8.380 nan 0.000 0.608 43 R N 1.971 122.494 120.500 0.039 0.000 2.370 43 R HA 0.235 4.575 4.340 -0.000 0.000 0.309 43 R C 0.220 176.566 176.300 0.076 0.000 1.059 43 R CA -0.152 55.985 56.100 0.060 0.000 0.981 43 R CB 0.266 30.616 30.300 0.083 0.000 0.972 43 R HN 0.133 nan 8.270 nan 0.000 0.437 44 L N 7.819 129.079 121.223 0.060 0.000 2.361 44 L HA 0.261 4.601 4.340 -0.000 0.000 0.278 44 L C -1.613 175.301 176.870 0.073 0.000 1.113 44 L CA -2.003 52.869 54.840 0.053 0.000 0.849 44 L CB 0.570 42.645 42.059 0.026 0.000 1.155 44 L HN 0.522 nan 8.230 nan 0.000 0.452 45 P HA -0.016 nan 4.420 nan 0.000 0.260 45 P C -0.927 176.298 177.300 -0.125 0.000 1.185 45 P CA 0.120 63.293 63.100 0.123 0.000 0.763 45 P CB 0.235 32.050 31.700 0.191 0.000 0.776 46 K N 2.320 122.494 120.400 -0.377 0.000 2.123 46 K HA 0.817 5.137 4.320 -0.000 0.000 0.259 46 K C -0.766 175.591 176.600 -0.404 0.000 0.960 46 K CA -1.124 54.966 56.287 -0.329 0.000 0.872 46 K CB 1.756 34.116 32.500 -0.233 0.000 1.079 46 K HN 0.369 nan 8.250 nan 0.000 0.440 47 A N 1.474 124.165 122.820 -0.216 0.000 2.449 47 A HA 0.782 5.102 4.320 -0.000 0.000 0.302 47 A C -0.658 176.866 177.584 -0.099 0.000 1.048 47 A CA -0.412 51.529 52.037 -0.159 0.000 0.708 47 A CB 1.935 20.867 19.000 -0.113 0.000 1.274 47 A HN 0.901 nan 8.150 nan 0.000 0.410 48 G N -0.331 108.426 108.800 -0.072 0.000 3.086 48 G HA2 0.560 4.520 3.960 -0.000 0.000 0.282 48 G HA3 0.560 4.520 3.960 -0.000 0.000 0.282 48 G C -0.926 173.955 174.900 -0.033 0.000 1.343 48 G CA -0.859 44.214 45.100 -0.045 0.000 0.895 48 G HN 1.022 nan 8.290 nan 0.000 0.557 49 L N 0.702 121.909 121.223 -0.027 0.000 2.462 49 L HA 0.406 4.746 4.340 -0.000 0.000 0.272 49 L C 1.412 178.294 176.870 0.019 0.000 1.166 49 L CA 1.672 56.493 54.840 -0.032 0.000 0.880 49 L CB 0.513 42.549 42.059 -0.039 0.000 1.142 49 L HN 1.390 nan 8.230 nan 0.000 0.473 50 G N 2.548 111.379 108.800 0.052 0.000 2.195 50 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.224 50 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.224 50 G C 0.009 175.038 174.900 0.214 0.000 0.990 50 G CA -0.030 45.162 45.100 0.152 0.000 0.639 50 G HN 0.626 nan 8.290 nan 0.000 0.514 51 D N 0.479 120.945 120.400 0.109 0.000 2.283 51 D HA 0.453 5.093 4.640 -0.000 0.000 0.248 51 D C 0.228 176.562 176.300 0.056 0.000 1.072 51 D CA -0.031 54.033 54.000 0.106 0.000 0.929 51 D CB 1.478 42.300 40.800 0.037 0.000 1.182 51 D HN 0.305 nan 8.370 nan 0.000 0.433 52 K N 2.174 122.623 120.400 0.083 0.000 2.240 52 K HA 0.427 4.747 4.320 -0.000 0.000 0.271 52 K C -0.378 176.231 176.600 0.015 0.000 1.018 52 K CA -0.514 55.745 56.287 -0.047 0.000 0.874 52 K CB 0.465 32.914 32.500 -0.084 0.000 1.098 52 K HN 0.474 nan 8.250 nan 0.000 0.458 53 I N -0.057 120.490 120.570 -0.037 0.000 2.846 53 I HA 0.497 4.667 4.170 -0.000 0.000 0.307 53 I C -0.493 175.615 176.117 -0.014 0.000 1.053 53 I CA -0.804 60.494 61.300 -0.004 0.000 1.050 53 I CB 2.269 40.253 38.000 -0.028 0.000 1.239 53 I HN 0.310 nan 8.210 nan 0.000 0.439 54 T N 3.179 117.740 114.554 0.010 0.000 2.922 54 T HA 0.670 5.020 4.350 -0.000 0.000 0.285 54 T C -0.206 174.487 174.700 -0.011 0.000 1.005 54 T CA -0.348 61.754 62.100 0.003 0.000 1.061 54 T CB 1.826 70.708 68.868 0.024 0.000 1.007 54 T HN 0.477 nan 8.240 nan 0.000 0.502 55 V N 1.305 121.208 119.914 -0.018 0.000 3.188 55 V HA 0.728 4.848 4.120 -0.000 0.000 0.305 55 V C -0.626 175.457 176.094 -0.017 0.000 1.232 55 V CA -1.114 61.173 62.300 -0.021 0.000 1.043 55 V CB 2.525 34.328 31.823 -0.034 0.000 1.068 55 V HN 1.026 nan 8.190 nan 0.000 0.439 56 S N 0.457 116.148 115.700 -0.016 0.000 2.513 56 S HA 0.785 5.255 4.470 -0.000 0.000 0.299 56 S C -0.966 173.624 174.600 -0.016 0.000 1.087 56 S CA -0.716 57.476 58.200 -0.013 0.000 1.012 56 S CB 1.806 65.000 63.200 -0.009 0.000 1.044 56 S HN 0.581 nan 8.310 nan 0.000 0.485 57 V N 3.760 123.665 119.914 -0.015 0.000 2.408 57 V HA 0.233 4.353 4.120 -0.000 0.000 0.267 57 V C 1.056 177.143 176.094 -0.013 0.000 1.047 57 V CA -0.093 62.198 62.300 -0.016 0.000 0.937 57 V CB 0.421 32.235 31.823 -0.016 0.000 0.999 57 V HN 1.148 nan 8.190 nan 0.000 0.472 58 T N 3.902 118.448 114.554 -0.013 0.000 2.901 58 T HA 0.119 4.469 4.350 -0.000 0.000 0.252 58 T C 0.619 175.313 174.700 -0.010 0.000 1.035 58 T CA 0.779 62.873 62.100 -0.010 0.000 1.142 58 T CB 0.144 69.006 68.868 -0.011 0.000 0.869 58 T HN 0.522 nan 8.240 nan 0.000 0.442 59 K N 0.121 120.515 120.400 -0.011 0.000 2.385 59 K HA 0.625 4.945 4.320 -0.000 0.000 0.248 59 K C -0.186 176.407 176.600 -0.010 0.000 0.955 59 K CA -0.677 55.605 56.287 -0.009 0.000 0.816 59 K CB 2.533 35.028 32.500 -0.009 0.000 1.250 59 K HN 0.339 nan 8.250 nan 0.000 0.434 60 G N 0.091 108.886 108.800 -0.009 0.000 2.302 60 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.276 60 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.276 60 G C -0.879 174.016 174.900 -0.008 0.000 1.316 60 G CA -0.691 44.403 45.100 -0.009 0.000 0.988 60 G HN 0.623 nan 8.290 nan 0.000 0.479 61 T N -0.159 114.390 114.554 -0.008 0.000 2.930 61 T HA 0.463 4.813 4.350 -0.000 0.000 0.306 61 T C -1.116 173.579 174.700 -0.007 0.000 1.045 61 T CA -0.105 61.991 62.100 -0.007 0.000 1.134 61 T CB 1.468 70.332 68.868 -0.007 0.000 0.961 61 T HN 0.259 nan 8.240 nan 0.000 0.545 62 P HA -0.171 nan 4.420 nan 0.000 0.217 62 P C 1.630 178.926 177.300 -0.006 0.000 1.151 62 P CA 1.092 64.189 63.100 -0.006 0.000 0.849 62 P CB 0.089 31.786 31.700 -0.005 0.000 0.787 63 E N -1.460 118.736 120.200 -0.006 0.000 2.110 63 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 63 E C 1.832 178.427 176.600 -0.008 0.000 0.988 63 E CA 1.153 57.549 56.400 -0.007 0.000 0.804 63 E CB -0.519 29.177 29.700 -0.007 0.000 0.745 63 E HN 0.300 nan 8.360 nan 0.000 0.458 64 M N 0.068 119.662 119.600 -0.009 0.000 2.394 64 M HA 0.045 4.525 4.480 -0.000 0.000 0.266 64 M C 0.903 177.196 176.300 -0.011 0.000 1.098 64 M CA 0.354 55.647 55.300 -0.011 0.000 1.149 64 M CB -0.315 32.277 32.600 -0.013 0.000 1.369 64 M HN -0.126 nan 8.290 nan 0.000 0.450 65 R N 0.861 121.355 120.500 -0.010 0.000 2.640 65 R HA 0.022 4.362 4.340 -0.000 0.000 0.270 65 R C 0.525 176.820 176.300 -0.008 0.000 1.024 65 R CA 0.346 56.441 56.100 -0.009 0.000 1.085 65 R CB 0.359 30.655 30.300 -0.007 0.000 0.963 65 R HN 0.277 nan 8.270 nan 0.000 0.426 66 R N -0.263 120.232 120.500 -0.008 0.000 3.922 66 R HA -0.228 4.112 4.340 -0.000 0.000 0.447 66 R C -0.427 175.868 176.300 -0.007 0.000 1.035 66 R CA 1.125 57.221 56.100 -0.007 0.000 1.289 66 R CB -1.114 29.183 30.300 -0.005 0.000 1.906 66 R HN 0.699 nan 8.270 nan 0.000 0.540 67 Q N 0.750 120.545 119.800 -0.009 0.000 2.299 67 Q HA 0.380 4.720 4.340 -0.000 0.000 0.246 67 Q C -0.238 175.756 176.000 -0.011 0.000 0.935 67 Q CA -0.125 55.672 55.803 -0.010 0.000 0.887 67 Q CB 1.771 30.502 28.738 -0.012 0.000 1.223 67 Q HN -0.076 nan 8.270 nan 0.000 0.439 68 V N 4.898 124.806 119.914 -0.009 0.000 2.277 68 V HA 0.317 4.437 4.120 -0.000 0.000 0.269 68 V C -0.261 175.826 176.094 -0.012 0.000 1.036 68 V CA -0.171 62.124 62.300 -0.009 0.000 0.821 68 V CB 0.118 31.939 31.823 -0.003 0.000 1.052 68 V HN 0.536 nan 8.190 nan 0.000 0.462 69 L N 3.065 124.276 121.223 -0.019 0.000 2.286 69 L HA 0.692 5.032 4.340 -0.000 0.000 0.265 69 L C 0.120 176.968 176.870 -0.035 0.000 1.012 69 L CA -0.913 53.911 54.840 -0.027 0.000 0.818 69 L CB 1.850 43.890 42.059 -0.033 0.000 1.337 69 L HN 0.379 nan 8.230 nan 0.000 0.438 70 E N 0.019 120.190 120.200 -0.049 0.000 2.250 70 E HA 0.750 5.100 4.350 -0.000 0.000 0.269 70 E C -0.887 175.652 176.600 -0.101 0.000 1.018 70 E CA -0.570 55.789 56.400 -0.070 0.000 0.873 70 E CB 2.105 31.756 29.700 -0.082 0.000 1.134 70 E HN 0.643 nan 8.360 nan 0.000 0.403 71 A N 1.242 123.984 122.820 -0.130 0.000 2.588 71 A HA 0.637 4.957 4.320 -0.000 0.000 0.290 71 A C -1.521 175.920 177.584 -0.237 0.000 1.136 71 A CA -0.594 51.344 52.037 -0.165 0.000 0.681 71 A CB 1.440 20.369 19.000 -0.118 0.000 1.282 71 A HN 0.306 nan 8.150 nan 0.000 0.421 72 V N 0.353 120.099 119.914 -0.280 0.000 2.604 72 V HA 0.466 4.586 4.120 -0.000 0.000 0.305 72 V C -0.386 175.586 176.094 -0.204 0.000 1.043 72 V CA -0.662 61.425 62.300 -0.355 0.000 0.888 72 V CB 1.807 33.243 31.823 -0.645 0.000 0.995 72 V HN 0.709 nan 8.190 nan 0.000 0.429 73 V N 5.388 125.217 119.914 -0.141 0.000 2.427 73 V HA 0.140 4.260 4.120 -0.000 0.000 0.268 73 V C 0.847 176.871 176.094 -0.117 0.000 1.046 73 V CA 0.243 62.475 62.300 -0.113 0.000 0.970 73 V CB 1.157 32.930 31.823 -0.083 0.000 1.001 73 V HN 0.746 nan 8.190 nan 0.000 0.476 74 V N 5.212 125.031 119.914 -0.159 0.000 2.949 74 V HA 0.235 4.355 4.120 -0.000 0.000 0.245 74 V C 0.889 176.738 176.094 -0.407 0.000 1.086 74 V CA 0.904 63.086 62.300 -0.198 0.000 1.097 74 V CB -0.025 31.704 31.823 -0.156 0.000 0.762 74 V HN 0.789 nan 8.190 nan 0.000 0.470 75 R N 0.484 120.717 120.500 -0.446 0.000 2.651 75 R HA 0.628 4.968 4.340 -0.000 0.000 0.278 75 R C -1.200 174.875 176.300 -0.375 0.000 1.010 75 R CA -0.471 55.167 56.100 -0.770 0.000 0.896 75 R CB 2.187 32.092 30.300 -0.658 0.000 1.211 75 R HN 0.451 nan 8.270 nan 0.000 0.456 76 Q N 1.441 121.079 119.800 -0.270 0.000 2.379 76 Q HA 0.435 4.775 4.340 -0.000 0.000 0.278 76 Q C -0.263 175.805 176.000 0.115 0.000 1.068 76 Q CA -1.057 54.722 55.803 -0.040 0.000 0.816 76 Q CB 2.356 31.076 28.738 -0.031 0.000 1.387 76 Q HN 0.434 nan 8.270 nan 0.000 0.413 77 R N 0.505 121.057 120.500 0.087 0.000 2.090 77 R HA -0.005 4.335 4.340 -0.000 0.000 0.228 77 R C 0.257 176.611 176.300 0.090 0.000 1.110 77 R CA 0.822 56.984 56.100 0.104 0.000 0.973 77 R CB -0.031 30.305 30.300 0.060 0.000 0.869 77 R HN 0.455 nan 8.270 nan 0.000 0.440 78 K N 1.985 122.424 120.400 0.065 0.000 2.401 78 K HA 0.089 4.409 4.320 -0.000 0.000 0.278 78 K C -2.427 174.217 176.600 0.073 0.000 1.018 78 K CA -1.877 54.441 56.287 0.052 0.000 0.981 78 K CB 0.618 33.136 32.500 0.031 0.000 0.933 78 K HN -0.232 nan 8.250 nan 0.000 0.477 79 P HA 0.068 nan 4.420 nan 0.000 0.270 79 P C -0.769 176.569 177.300 0.063 0.000 1.227 79 P CA 0.024 63.159 63.100 0.059 0.000 0.788 79 P CB 0.323 32.042 31.700 0.031 0.000 0.926 80 I N -2.658 117.952 120.570 0.068 0.000 2.865 80 I HA 0.657 4.827 4.170 -0.000 0.000 0.302 80 I C -0.839 175.305 176.117 0.045 0.000 1.140 80 I CA -1.474 59.863 61.300 0.063 0.000 1.021 80 I CB 2.882 40.937 38.000 0.091 0.000 1.233 80 I HN 0.111 nan 8.210 nan 0.000 0.427 81 R N 3.875 124.397 120.500 0.036 0.000 2.460 81 R HA 0.594 4.934 4.340 -0.000 0.000 0.303 81 R C -0.864 175.451 176.300 0.025 0.000 0.968 81 R CA -0.652 55.463 56.100 0.025 0.000 0.889 81 R CB 1.506 31.818 30.300 0.019 0.000 1.123 81 R HN 0.774 nan 8.270 nan 0.000 0.455 82 R N 3.790 124.302 120.500 0.020 0.000 2.643 82 R HA 0.260 4.600 4.340 -0.000 0.000 0.272 82 R C -1.759 174.548 176.300 0.013 0.000 0.995 82 R CA -2.070 54.041 56.100 0.018 0.000 1.032 82 R CB 1.253 31.563 30.300 0.016 0.000 1.126 82 R HN 0.482 nan 8.270 nan 0.000 0.505 83 P HA -0.251 nan 4.420 nan 0.000 0.218 83 P C 0.413 177.716 177.300 0.006 0.000 1.150 83 P CA 1.484 64.590 63.100 0.008 0.000 0.841 83 P CB 0.095 31.799 31.700 0.007 0.000 0.784 84 D N -2.035 118.368 120.400 0.005 0.000 2.324 84 D HA 0.015 4.655 4.640 -0.000 0.000 0.235 84 D C 1.437 177.738 176.300 0.002 0.000 1.095 84 D CA 0.772 54.773 54.000 0.003 0.000 0.871 84 D CB -0.585 40.216 40.800 0.001 0.000 0.906 84 D HN 0.255 nan 8.370 nan 0.000 0.522 85 G N 0.181 108.983 108.800 0.004 0.000 2.363 85 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.238 85 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.238 85 G C 0.660 175.562 174.900 0.002 0.000 1.062 85 G CA 0.425 45.527 45.100 0.004 0.000 0.629 85 G HN 0.486 nan 8.290 nan 0.000 0.514 86 T N 3.295 117.849 114.554 -0.000 0.000 2.906 86 T HA 0.438 4.788 4.350 -0.000 0.000 0.320 86 T C 0.682 175.380 174.700 -0.002 0.000 1.088 86 T CA 0.262 62.359 62.100 -0.005 0.000 1.120 86 T CB 0.601 69.464 68.868 -0.009 0.000 1.000 86 T HN 0.388 nan 8.240 nan 0.000 0.550 87 R N 1.071 121.567 120.500 -0.007 0.000 2.668 87 R HA 0.696 5.036 4.340 -0.000 0.000 0.279 87 R C -1.069 175.218 176.300 -0.020 0.000 0.976 87 R CA -0.695 55.403 56.100 -0.004 0.000 0.978 87 R CB 1.590 31.889 30.300 -0.002 0.000 1.133 87 R HN 0.380 nan 8.270 nan 0.000 0.484 88 V N 2.455 122.362 119.914 -0.012 0.000 2.638 88 V HA 0.463 4.583 4.120 -0.000 0.000 0.306 88 V C -0.464 175.609 176.094 -0.035 0.000 1.052 88 V CA -0.900 61.363 62.300 -0.062 0.000 0.885 88 V CB 2.115 33.911 31.823 -0.045 0.000 0.999 88 V HN 0.765 nan 8.190 nan 0.000 0.424 89 K N 3.094 123.410 120.400 -0.140 0.000 2.508 89 K HA 0.799 5.119 4.320 -0.000 0.000 0.260 89 K C -1.720 174.766 176.600 -0.189 0.000 0.949 89 K CA -0.738 55.540 56.287 -0.015 0.000 0.834 89 K CB 2.358 34.872 32.500 0.023 0.000 1.365 89 K HN 0.269 nan 8.250 nan 0.000 0.437 90 F N 0.574 120.524 119.950 0.001 0.000 2.518 90 F HA 0.285 4.812 4.527 -0.000 0.000 0.338 90 F C 1.791 177.590 175.800 -0.001 0.000 1.065 90 F CA -0.981 57.019 58.000 0.000 0.000 1.012 90 F CB 1.066 40.067 39.000 0.000 0.000 1.297 90 F HN 0.767 nan 8.300 nan 0.000 0.489 91 E N 0.345 120.661 120.200 0.194 0.000 2.274 91 E HA -0.091 4.259 4.350 -0.000 0.000 0.194 91 E C -0.495 176.161 176.600 0.094 0.000 0.996 91 E CA 0.942 57.404 56.400 0.103 0.000 0.840 91 E CB -0.120 29.625 29.700 0.075 0.000 0.772 91 E HN 0.777 nan 8.360 nan 0.000 0.491 92 D N -1.297 119.175 120.400 0.119 0.000 2.838 92 D HA 0.141 4.781 4.640 -0.000 0.000 0.334 92 D C -0.813 175.505 176.300 0.031 0.000 1.315 92 D CA -0.730 53.306 54.000 0.060 0.000 0.917 92 D CB -0.102 40.719 40.800 0.036 0.000 1.435 92 D HN -0.192 nan 8.370 nan 0.000 0.517 93 N N -0.513 118.184 118.700 -0.006 0.000 2.417 93 N HA 0.662 5.402 4.740 -0.000 0.000 0.274 93 N C -1.046 174.428 175.510 -0.060 0.000 0.987 93 N CA -0.404 52.620 53.050 -0.044 0.000 0.912 93 N CB 1.834 40.302 38.487 -0.032 0.000 1.177 93 N HN 0.648 nan 8.380 nan 0.000 0.490 94 A N 0.898 123.658 122.820 -0.100 0.000 2.539 94 A HA 0.914 5.234 4.320 -0.000 0.000 0.296 94 A C -1.259 176.259 177.584 -0.110 0.000 1.073 94 A CA -0.639 51.343 52.037 -0.091 0.000 0.700 94 A CB 1.719 20.670 19.000 -0.082 0.000 1.296 94 A HN 0.652 nan 8.150 nan 0.000 0.405 95 A N 0.183 122.948 122.820 -0.092 0.000 2.479 95 A HA 0.813 5.133 4.320 -0.000 0.000 0.296 95 A C -1.368 176.159 177.584 -0.095 0.000 1.121 95 A CA -0.561 51.413 52.037 -0.103 0.000 0.743 95 A CB 1.570 20.512 19.000 -0.098 0.000 1.323 95 A HN 1.452 nan 8.150 nan 0.000 0.415 96 V N 2.172 122.018 119.914 -0.114 0.000 2.407 96 V HA 0.300 4.420 4.120 -0.000 0.000 0.291 96 V C -0.048 175.976 176.094 -0.117 0.000 1.018 96 V CA -0.287 61.952 62.300 -0.102 0.000 0.842 96 V CB 1.242 33.006 31.823 -0.099 0.000 0.996 96 V HN 0.756 nan 8.190 nan 0.000 0.426 97 I N 4.792 125.308 120.570 -0.089 0.000 2.872 97 I HA 0.155 4.325 4.170 -0.000 0.000 0.291 97 I C -0.024 176.035 176.117 -0.097 0.000 1.216 97 I CA 0.630 61.878 61.300 -0.087 0.000 1.424 97 I CB 0.584 38.548 38.000 -0.061 0.000 1.351 97 I HN 0.283 nan 8.210 nan 0.000 0.592 98 V N 3.952 123.803 119.914 -0.105 0.000 3.130 98 V HA 0.282 4.402 4.120 -0.000 0.000 0.310 98 V C -0.649 175.399 176.094 -0.077 0.000 1.158 98 V CA -0.719 61.518 62.300 -0.105 0.000 1.029 98 V CB 2.337 34.058 31.823 -0.170 0.000 1.057 98 V HN 0.932 nan 8.190 nan 0.000 0.436 99 D N -0.082 120.283 120.400 -0.059 0.000 2.567 99 D HA 0.286 4.926 4.640 -0.000 0.000 0.275 99 D C 0.817 177.094 176.300 -0.038 0.000 1.195 99 D CA -0.407 53.569 54.000 -0.040 0.000 1.087 99 D CB 0.599 41.384 40.800 -0.026 0.000 1.165 99 D HN 0.492 nan 8.370 nan 0.000 0.609 100 E N -0.989 119.197 120.200 -0.024 0.000 2.118 100 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 100 E C 0.866 177.458 176.600 -0.012 0.000 0.992 100 E CA 0.934 57.324 56.400 -0.017 0.000 0.804 100 E CB -0.164 29.533 29.700 -0.006 0.000 0.741 100 E HN 0.367 nan 8.360 nan 0.000 0.458 101 N N 0.604 119.300 118.700 -0.006 0.000 2.322 101 N HA -0.022 4.718 4.740 -0.000 0.000 0.194 101 N C -0.492 175.029 175.510 0.019 0.000 1.126 101 N CA 0.329 53.383 53.050 0.007 0.000 0.845 101 N CB 0.566 39.058 38.487 0.009 0.000 0.976 101 N HN 0.197 nan 8.380 nan 0.000 0.475 102 E N 0.026 120.225 120.200 -0.001 0.000 2.957 102 E HA -0.124 4.226 4.350 -0.000 0.000 0.287 102 E C -1.202 175.399 176.600 0.003 0.000 0.976 102 E CA 0.449 56.849 56.400 0.001 0.000 0.907 102 E CB -1.276 28.498 29.700 0.123 0.000 1.456 102 E HN 0.356 nan 8.360 nan 0.000 0.421 103 D N 1.733 122.127 120.400 -0.009 0.000 2.198 103 D HA 0.195 4.835 4.640 -0.000 0.000 0.245 103 D C -2.113 174.170 176.300 -0.028 0.000 1.079 103 D CA -1.625 52.371 54.000 -0.007 0.000 0.854 103 D CB 1.005 41.804 40.800 -0.002 0.000 1.148 103 D HN -0.085 nan 8.370 nan 0.000 0.456 104 P HA -0.052 nan 4.420 nan 0.000 0.261 104 P C 0.733 178.013 177.300 -0.033 0.000 1.183 104 P CA 0.021 63.097 63.100 -0.041 0.000 0.761 104 P CB 1.196 32.878 31.700 -0.030 0.000 0.785 105 R N 2.977 123.453 120.500 -0.040 0.000 2.096 105 R HA -0.045 4.295 4.340 -0.000 0.000 0.235 105 R C 1.305 177.590 176.300 -0.024 0.000 1.127 105 R CA 1.486 57.567 56.100 -0.031 0.000 0.968 105 R CB -0.441 29.838 30.300 -0.035 0.000 0.861 105 R HN 0.639 nan 8.270 nan 0.000 0.440 106 G N -1.576 107.208 108.800 -0.026 0.000 2.543 106 G HA2 0.146 4.106 3.960 -0.000 0.000 0.290 106 G HA3 0.146 4.106 3.960 -0.000 0.000 0.290 106 G C 0.206 175.097 174.900 -0.016 0.000 1.310 106 G CA -0.198 44.890 45.100 -0.020 0.000 1.025 106 G HN 0.186 nan 8.290 nan 0.000 0.502 107 T N -0.301 114.246 114.554 -0.012 0.000 3.015 107 T HA 0.219 4.569 4.350 -0.000 0.000 0.250 107 T C 0.382 175.078 174.700 -0.007 0.000 1.057 107 T CA 0.593 62.688 62.100 -0.008 0.000 1.066 107 T CB 0.121 68.986 68.868 -0.006 0.000 0.959 107 T HN 0.546 nan 8.240 nan 0.000 0.488 108 E N 0.944 121.140 120.200 -0.008 0.000 2.293 108 E HA 0.518 4.868 4.350 -0.000 0.000 0.270 108 E C -1.387 175.208 176.600 -0.009 0.000 0.879 108 E CA -0.583 55.814 56.400 -0.006 0.000 0.756 108 E CB 2.352 32.050 29.700 -0.004 0.000 1.208 108 E HN 0.133 nan 8.360 nan 0.000 0.428 109 L N 3.125 124.344 121.223 -0.006 0.000 2.265 109 L HA 0.395 4.735 4.340 -0.000 0.000 0.289 109 L C 0.081 176.949 176.870 -0.003 0.000 1.033 109 L CA -0.691 54.144 54.840 -0.009 0.000 0.814 109 L CB 0.505 42.559 42.059 -0.007 0.000 1.203 109 L HN 0.319 nan 8.230 nan 0.000 0.423 110 K N 2.129 122.526 120.400 -0.005 0.000 2.168 110 K HA 0.545 4.865 4.320 -0.000 0.000 0.258 110 K C 0.673 177.277 176.600 0.007 0.000 1.010 110 K CA -0.015 56.273 56.287 0.001 0.000 0.929 110 K CB 0.915 33.413 32.500 -0.002 0.000 0.998 110 K HN 0.761 nan 8.250 nan 0.000 0.479 111 G N 1.998 110.809 108.800 0.018 0.000 2.939 111 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.278 111 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.278 111 G C -2.379 172.549 174.900 0.047 0.000 1.487 111 G CA -0.847 44.274 45.100 0.035 0.000 0.935 111 G HN 0.480 nan 8.290 nan 0.000 0.553 112 P HA 0.634 nan 4.420 nan 0.000 0.277 112 P C 0.089 177.455 177.300 0.111 0.000 1.276 112 P CA -0.254 62.915 63.100 0.116 0.000 0.788 112 P CB 0.902 32.706 31.700 0.173 0.000 1.114 113 I N -1.595 119.057 120.570 0.137 0.000 3.006 113 I HA 0.405 4.575 4.170 -0.000 0.000 0.306 113 I C -0.276 175.941 176.117 0.167 0.000 1.250 113 I CA -1.426 59.919 61.300 0.074 0.000 0.996 113 I CB 2.218 40.238 38.000 0.034 0.000 1.261 113 I HN 0.309 nan 8.210 nan 0.000 0.442 114 A N 3.195 126.076 122.820 0.103 0.000 2.363 114 A HA 0.348 4.668 4.320 -0.000 0.000 0.270 114 A C 1.208 178.865 177.584 0.122 0.000 1.121 114 A CA -0.354 51.810 52.037 0.213 0.000 0.800 114 A CB 0.369 19.462 19.000 0.155 0.000 1.052 114 A HN 0.947 nan 8.150 nan 0.000 0.493 115 R N 1.326 121.896 120.500 0.116 0.000 2.127 115 R HA -0.178 4.162 4.340 -0.000 0.000 0.238 115 R C 0.766 177.099 176.300 0.055 0.000 1.134 115 R CA 1.991 58.135 56.100 0.072 0.000 0.975 115 R CB -0.368 29.967 30.300 0.057 0.000 0.865 115 R HN 0.679 nan 8.270 nan 0.000 0.447 116 E N 1.056 121.293 120.200 0.061 0.000 2.160 116 E HA -0.113 4.237 4.350 -0.000 0.000 0.195 116 E C 1.949 178.569 176.600 0.033 0.000 0.991 116 E CA 1.455 57.879 56.400 0.040 0.000 0.810 116 E CB -0.092 29.636 29.700 0.047 0.000 0.742 116 E HN 0.181 nan 8.360 nan 0.000 0.466 117 V N 0.685 120.637 119.914 0.063 0.000 2.720 117 V HA -0.246 3.874 4.120 -0.000 0.000 0.256 117 V C 2.094 178.241 176.094 0.088 0.000 1.082 117 V CA 1.471 63.838 62.300 0.112 0.000 1.101 117 V CB -0.838 31.064 31.823 0.130 0.000 0.693 117 V HN 0.339 nan 8.190 nan 0.000 0.479 118 A N -0.478 122.370 122.820 0.047 0.000 1.858 118 A HA -0.274 4.046 4.320 -0.000 0.000 0.216 118 A C 2.156 179.723 177.584 -0.028 0.000 1.190 118 A CA 1.680 53.733 52.037 0.026 0.000 0.617 118 A CB -0.546 18.468 19.000 0.024 0.000 0.827 118 A HN 0.540 nan 8.150 nan 0.000 0.443 119 Q N -1.148 118.625 119.800 -0.045 0.000 2.449 119 Q HA -0.164 4.176 4.340 -0.000 0.000 0.214 119 Q C 2.091 177.989 176.000 -0.170 0.000 0.986 119 Q CA 1.206 56.961 55.803 -0.080 0.000 0.893 119 Q CB -0.062 28.640 28.738 -0.061 0.000 0.940 119 Q HN 0.599 nan 8.270 nan 0.000 0.477 120 R N -1.334 118.998 120.500 -0.280 0.000 2.144 120 R HA 0.136 4.476 4.340 -0.000 0.000 0.195 120 R C -0.178 175.629 176.300 -0.821 0.000 1.077 120 R CA 0.221 55.928 56.100 -0.655 0.000 1.120 120 R CB 0.699 30.390 30.300 -1.016 0.000 1.060 120 R HN 0.013 nan 8.270 nan 0.000 0.520 121 F N 0.140 120.082 119.950 -0.014 0.000 2.359 121 F HA 0.347 4.874 4.527 -0.000 0.000 0.370 121 F C 1.198 176.990 175.800 -0.014 0.000 1.077 121 F CA -0.820 57.168 58.000 -0.019 0.000 1.136 121 F CB 1.528 40.512 39.000 -0.027 0.000 1.387 121 F HN 0.089 nan 8.300 nan 0.000 0.468 122 G N 1.122 109.972 108.800 0.083 0.000 2.453 122 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.215 122 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.215 122 G C 1.827 176.765 174.900 0.062 0.000 1.201 122 G CA 1.155 46.287 45.100 0.053 0.000 0.784 122 G HN 0.587 nan 8.290 nan 0.000 0.545 123 S N 0.175 115.914 115.700 0.066 0.000 2.419 123 S HA -0.104 4.366 4.470 -0.000 0.000 0.235 123 S C 2.239 176.866 174.600 0.045 0.000 1.019 123 S CA 1.570 59.798 58.200 0.046 0.000 0.982 123 S CB -0.364 62.859 63.200 0.039 0.000 0.789 123 S HN 0.126 nan 8.310 nan 0.000 0.490 124 V N 2.213 122.171 119.914 0.072 0.000 2.323 124 V HA 0.004 4.124 4.120 -0.000 0.000 0.244 124 V C 3.172 179.296 176.094 0.049 0.000 1.041 124 V CA 1.452 63.783 62.300 0.052 0.000 1.025 124 V CB -1.528 30.337 31.823 0.070 0.000 0.656 124 V HN 0.655 nan 8.190 nan 0.000 0.451 125 A N 0.997 123.858 122.820 0.069 0.000 1.865 125 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 125 A C 2.180 179.785 177.584 0.035 0.000 1.191 125 A CA 2.064 54.132 52.037 0.052 0.000 0.623 125 A CB -0.870 18.161 19.000 0.052 0.000 0.826 125 A HN 0.696 nan 8.150 nan 0.000 0.444 126 S N -1.104 114.615 115.700 0.032 0.000 3.009 126 S HA 0.504 4.974 4.470 -0.000 0.000 0.243 126 S C 0.672 175.283 174.600 0.018 0.000 1.012 126 S CA 0.517 58.731 58.200 0.023 0.000 1.113 126 S CB -0.120 63.092 63.200 0.020 0.000 0.827 126 S HN 1.108 nan 8.310 nan 0.000 0.495 127 A N -0.347 122.484 122.820 0.019 0.000 2.664 127 A HA 0.754 5.074 4.320 -0.000 0.000 0.222 127 A C 0.788 178.380 177.584 0.012 0.000 1.320 127 A CA 0.189 52.233 52.037 0.012 0.000 1.029 127 A CB -0.141 18.864 19.000 0.008 0.000 1.318 127 A HN 0.822 nan 8.150 nan 0.000 0.589 128 A N 0.476 123.307 122.820 0.018 0.000 2.450 128 A HA 0.504 4.824 4.320 -0.000 0.000 0.255 128 A C 1.216 178.812 177.584 0.020 0.000 1.096 128 A CA 0.719 52.768 52.037 0.020 0.000 0.778 128 A CB 0.031 19.049 19.000 0.029 0.000 1.031 128 A HN 0.276 nan 8.150 nan 0.000 0.494 129 T N 2.385 116.951 114.554 0.020 0.000 2.809 129 T HA 0.082 4.432 4.350 -0.000 0.000 0.260 129 T C 0.708 175.422 174.700 0.024 0.000 1.039 129 T CA 1.252 63.363 62.100 0.019 0.000 1.141 129 T CB -0.188 68.690 68.868 0.017 0.000 0.869 129 T HN 0.652 nan 8.240 nan 0.000 0.437 130 M N 0.481 120.100 119.600 0.032 0.000 2.535 130 M HA 0.551 5.031 4.480 -0.000 0.000 0.314 130 M C -1.348 174.984 176.300 0.054 0.000 1.153 130 M CA -0.504 54.820 55.300 0.040 0.000 0.924 130 M CB 3.018 35.644 32.600 0.045 0.000 1.710 130 M HN -0.025 nan 8.290 nan 0.000 0.451 131 I N 2.553 123.155 120.570 0.054 0.000 2.540 131 I HA 0.385 4.555 4.170 -0.000 0.000 0.280 131 I C -0.791 175.367 176.117 0.067 0.000 1.083 131 I CA -0.650 60.691 61.300 0.067 0.000 1.080 131 I CB 1.482 39.513 38.000 0.051 0.000 1.205 131 I HN 0.399 nan 8.210 nan 0.000 0.459 132 V N 0.000 119.972 119.914 0.097 0.000 2.409 132 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 132 V CA 0.000 62.338 62.300 0.063 0.000 1.235 132 V CB 0.000 31.840 31.823 0.028 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556