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 1k73_1_L DATA FIRST_RESID 1 DATA SEQUENCE MEALGADVTQ GLEKGSLITC ADNTGARELK VISVHGYSGT KNRHPKAGLG 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 32.597 32.600 -0.004 0.000 1.302 2 E N 1.092 121.254 120.200 -0.064 0.000 2.354 2 E HA 0.496 4.846 4.350 0.000 0.000 0.269 2 E C -0.359 176.205 176.600 -0.061 0.000 1.036 2 E CA -0.238 56.123 56.400 -0.065 0.000 0.876 2 E CB 1.380 31.024 29.700 -0.092 0.000 1.009 2 E HN 0.570 nan 8.360 nan 0.000 0.416 3 A N 3.804 126.601 122.820 -0.039 0.000 2.565 3 A HA -0.081 4.239 4.320 0.000 0.000 0.237 3 A C 0.999 178.558 177.584 -0.041 0.000 1.053 3 A CA 0.215 52.235 52.037 -0.028 0.000 0.755 3 A CB 0.187 19.177 19.000 -0.017 0.000 0.980 3 A HN 0.814 nan 8.150 nan 0.000 0.506 4 L N 2.230 123.435 121.223 -0.029 0.000 2.240 4 L HA 0.083 4.423 4.340 0.000 0.000 0.211 4 L C 1.872 178.732 176.870 -0.016 0.000 1.106 4 L CA 1.216 56.037 54.840 -0.031 0.000 0.793 4 L CB -0.311 41.742 42.059 -0.009 0.000 0.927 4 L HN 1.240 nan 8.230 nan 0.000 0.446 5 G N 0.131 108.927 108.800 -0.008 0.000 2.149 5 G HA2 -0.098 3.862 3.960 0.000 0.000 0.235 5 G HA3 -0.098 3.862 3.960 0.000 0.000 0.235 5 G C 0.038 174.943 174.900 0.008 0.000 1.018 5 G CA 0.169 45.267 45.100 -0.002 0.000 0.728 5 G HN 0.711 nan 8.290 nan 0.000 0.508 6 A N -0.825 122.002 122.820 0.013 0.000 2.590 6 A HA 0.606 4.926 4.320 0.000 0.000 0.296 6 A C -1.061 176.537 177.584 0.024 0.000 1.050 6 A CA -0.366 51.684 52.037 0.022 0.000 0.697 6 A CB 1.041 20.061 19.000 0.033 0.000 1.277 6 A HN 0.171 nan 8.150 nan 0.000 0.411 7 D N 1.207 121.622 120.400 0.025 0.000 2.225 7 D HA 0.490 5.130 4.640 0.000 0.000 0.248 7 D C -0.619 175.701 176.300 0.032 0.000 1.096 7 D CA 0.298 54.314 54.000 0.026 0.000 0.863 7 D CB 1.841 42.655 40.800 0.022 0.000 1.156 7 D HN 0.260 nan 8.370 nan 0.000 0.450 8 V N 2.264 122.197 119.914 0.033 0.000 2.555 8 V HA 0.283 4.403 4.120 0.000 0.000 0.302 8 V C 0.396 176.508 176.094 0.030 0.000 1.038 8 V CA -0.653 61.668 62.300 0.035 0.000 0.887 8 V CB 2.117 33.961 31.823 0.035 0.000 0.991 8 V HN 0.468 nan 8.190 nan 0.000 0.434 9 T N 3.966 118.537 114.554 0.029 0.000 2.853 9 T HA 0.292 4.642 4.350 0.000 0.000 0.317 9 T C -0.093 174.617 174.700 0.016 0.000 1.059 9 T CA -0.339 61.775 62.100 0.023 0.000 0.954 9 T CB 0.518 69.400 68.868 0.024 0.000 0.994 9 T HN 0.691 nan 8.240 nan 0.000 0.479 10 Q N 1.484 121.286 119.800 0.004 0.000 2.304 10 Q HA 0.251 4.591 4.340 0.000 0.000 0.315 10 Q C 1.321 177.317 176.000 -0.007 0.000 1.075 10 Q CA 0.522 56.316 55.803 -0.014 0.000 0.988 10 Q CB 0.243 28.953 28.738 -0.046 0.000 1.146 10 Q HN 0.817 nan 8.270 nan 0.000 0.383 11 G N 2.552 111.349 108.800 -0.005 0.000 3.324 11 G HA2 0.343 4.303 3.960 0.000 0.000 0.251 11 G HA3 0.343 4.303 3.960 0.000 0.000 0.251 11 G C -0.260 174.637 174.900 -0.004 0.000 1.072 11 G CA -0.156 44.947 45.100 0.003 0.000 0.787 11 G HN 0.389 nan 8.290 nan 0.000 0.537 12 L N -0.119 121.092 121.223 -0.019 0.000 2.333 12 L HA 0.684 5.024 4.340 0.000 0.000 0.263 12 L C -0.565 176.287 176.870 -0.030 0.000 1.014 12 L CA -0.972 53.854 54.840 -0.022 0.000 0.820 12 L CB 2.403 44.442 42.059 -0.033 0.000 1.352 12 L HN -0.014 nan 8.230 nan 0.000 0.421 13 E N 0.230 120.421 120.200 -0.015 0.000 2.410 13 E HA 0.305 4.655 4.350 0.000 0.000 0.269 13 E C -1.379 175.206 176.600 -0.025 0.000 0.937 13 E CA -1.125 55.270 56.400 -0.007 0.000 0.793 13 E CB 2.851 32.584 29.700 0.056 0.000 1.314 13 E HN 0.341 nan 8.360 nan 0.000 0.447 14 K N 0.207 120.589 120.400 -0.031 0.000 2.447 14 K HA 0.130 4.450 4.320 0.000 0.000 0.281 14 K C 0.593 177.161 176.600 -0.053 0.000 1.031 14 K CA 1.310 57.573 56.287 -0.042 0.000 1.019 14 K CB -0.032 32.444 32.500 -0.040 0.000 0.918 14 K HN 0.750 nan 8.250 nan 0.000 0.476 15 G N 2.237 111.012 108.800 -0.042 0.000 2.194 15 G HA2 -0.232 3.728 3.960 0.000 0.000 0.236 15 G HA3 -0.232 3.728 3.960 0.000 0.000 0.236 15 G C -0.122 174.761 174.900 -0.028 0.000 0.987 15 G CA 0.112 45.187 45.100 -0.040 0.000 0.635 15 G HN 0.626 nan 8.290 nan 0.000 0.520 16 S N 0.558 116.244 115.700 -0.024 0.000 2.576 16 S HA 0.576 5.046 4.470 0.000 0.000 0.276 16 S C 0.478 175.067 174.600 -0.018 0.000 1.339 16 S CA -0.068 58.122 58.200 -0.016 0.000 1.039 16 S CB 1.027 64.218 63.200 -0.015 0.000 0.902 16 S HN 0.419 nan 8.310 nan 0.000 0.516 17 L N 4.369 125.583 121.223 -0.014 0.000 2.272 17 L HA 0.609 4.949 4.340 0.000 0.000 0.289 17 L C 0.019 176.879 176.870 -0.016 0.000 1.032 17 L CA -0.430 54.401 54.840 -0.015 0.000 0.810 17 L CB 0.465 42.517 42.059 -0.012 0.000 1.205 17 L HN 0.621 nan 8.230 nan 0.000 0.422 18 I N -1.181 119.376 120.570 -0.021 0.000 3.145 18 I HA 0.587 4.757 4.170 0.000 0.000 0.313 18 I C -0.189 175.913 176.117 -0.025 0.000 1.122 18 I CA -0.718 60.567 61.300 -0.024 0.000 0.987 18 I CB 2.268 40.248 38.000 -0.033 0.000 1.236 18 I HN 0.250 nan 8.210 nan 0.000 0.453 19 T N 1.802 116.341 114.554 -0.026 0.000 2.897 19 T HA 0.135 4.485 4.350 0.000 0.000 0.294 19 T C -0.368 174.311 174.700 -0.034 0.000 1.004 19 T CA -0.154 61.931 62.100 -0.025 0.000 1.106 19 T CB 0.714 69.571 68.868 -0.019 0.000 0.949 19 T HN 0.654 nan 8.240 nan 0.000 0.520 20 C N 4.408 123.690 119.300 -0.030 0.000 2.168 20 C HA 0.614 5.074 4.460 0.000 0.000 0.333 20 C C 1.219 176.190 174.990 -0.032 0.000 1.106 20 C CA -0.950 58.047 59.018 -0.035 0.000 1.574 20 C CB -2.190 25.531 27.740 -0.031 0.000 2.055 20 C HN 0.951 nan 8.230 nan 0.000 0.473 21 A N 5.217 128.014 122.820 -0.039 0.000 3.074 21 A HA 0.455 4.775 4.320 0.000 0.000 0.251 21 A C 0.135 177.702 177.584 -0.029 0.000 1.695 21 A CA 0.097 52.115 52.037 -0.032 0.000 1.343 21 A CB -0.610 18.367 19.000 -0.039 0.000 1.078 21 A HN 0.999 nan 8.150 nan 0.000 0.644 22 D N -1.610 118.774 120.400 -0.025 0.000 2.768 22 D HA 0.133 4.773 4.640 0.000 0.000 0.327 22 D C -0.446 175.843 176.300 -0.018 0.000 1.302 22 D CA -0.535 53.452 54.000 -0.023 0.000 0.897 22 D CB 0.080 40.862 40.800 -0.030 0.000 1.420 22 D HN -0.002 nan 8.370 nan 0.000 0.494 23 N N -0.911 117.780 118.700 -0.016 0.000 2.453 23 N HA 0.056 4.796 4.740 0.000 0.000 0.270 23 N C 0.569 176.070 175.510 -0.014 0.000 1.195 23 N CA 0.043 53.086 53.050 -0.013 0.000 0.902 23 N CB -0.031 38.450 38.487 -0.010 0.000 1.186 23 N HN 0.517 nan 8.380 nan 0.000 0.510 24 T N -4.304 110.240 114.554 -0.018 0.000 3.023 24 T HA 0.218 4.568 4.350 0.000 0.000 0.266 24 T C 1.455 176.146 174.700 -0.016 0.000 1.093 24 T CA 1.067 63.155 62.100 -0.019 0.000 1.129 24 T CB -0.175 68.679 68.868 -0.024 0.000 0.899 24 T HN 0.417 nan 8.240 nan 0.000 0.491 25 G N 0.731 109.522 108.800 -0.015 0.000 2.192 25 G HA2 0.120 4.080 3.960 0.000 0.000 0.193 25 G HA3 0.120 4.080 3.960 0.000 0.000 0.193 25 G C 0.139 175.030 174.900 -0.014 0.000 0.999 25 G CA -0.245 44.847 45.100 -0.013 0.000 0.659 25 G HN 1.105 nan 8.290 nan 0.000 0.503 26 A N 0.232 123.042 122.820 -0.017 0.000 2.276 26 A HA 0.831 5.151 4.320 0.000 0.000 0.316 26 A C 1.045 178.618 177.584 -0.018 0.000 1.229 26 A CA 0.086 52.112 52.037 -0.018 0.000 0.851 26 A CB 0.628 19.615 19.000 -0.022 0.000 1.165 26 A HN 0.329 nan 8.150 nan 0.000 0.513 27 R N 1.129 121.620 120.500 -0.016 0.000 2.087 27 R HA 0.126 4.466 4.340 0.000 0.000 0.213 27 R C 0.402 176.693 176.300 -0.016 0.000 1.137 27 R CA 0.665 56.757 56.100 -0.014 0.000 1.022 27 R CB 0.257 30.550 30.300 -0.011 0.000 0.920 27 R HN 0.821 nan 8.270 nan 0.000 0.451 28 E N 1.131 121.321 120.200 -0.016 0.000 2.187 28 E HA 0.359 4.710 4.350 0.000 0.000 0.268 28 E C -1.291 175.297 176.600 -0.020 0.000 0.896 28 E CA -0.376 56.014 56.400 -0.017 0.000 0.766 28 E CB 1.198 30.890 29.700 -0.014 0.000 1.142 28 E HN 0.012 nan 8.360 nan 0.000 0.408 29 L N 3.926 125.135 121.223 -0.024 0.000 2.346 29 L HA 0.505 4.845 4.340 0.000 0.000 0.274 29 L C -0.261 176.594 176.870 -0.025 0.000 1.007 29 L CA -0.914 53.910 54.840 -0.026 0.000 0.818 29 L CB 1.802 43.841 42.059 -0.033 0.000 1.284 29 L HN 0.442 nan 8.230 nan 0.000 0.424 30 K N 2.543 122.928 120.400 -0.024 0.000 2.339 30 K HA 0.452 4.772 4.320 0.000 0.000 0.264 30 K C -0.973 175.612 176.600 -0.025 0.000 0.986 30 K CA -0.608 55.665 56.287 -0.023 0.000 0.866 30 K CB 1.632 34.120 32.500 -0.020 0.000 1.103 30 K HN 0.372 nan 8.250 nan 0.000 0.441 31 V N 6.610 126.507 119.914 -0.027 0.000 2.673 31 V HA -0.005 4.115 4.120 0.000 0.000 0.303 31 V C 1.285 177.364 176.094 -0.025 0.000 1.046 31 V CA 0.521 62.804 62.300 -0.029 0.000 1.126 31 V CB 0.705 32.508 31.823 -0.033 0.000 0.934 31 V HN 0.844 nan 8.190 nan 0.000 0.487 32 I N 1.713 122.272 120.570 -0.019 0.000 3.971 32 I HA 0.173 4.343 4.170 0.000 0.000 0.303 32 I C 0.626 176.741 176.117 -0.003 0.000 1.233 32 I CA 0.536 61.829 61.300 -0.012 0.000 1.346 32 I CB 0.837 38.833 38.000 -0.008 0.000 1.273 32 I HN 0.646 nan 8.210 nan 0.000 0.448 33 S N -0.241 115.461 115.700 0.004 0.000 2.588 33 S HA 0.488 4.958 4.470 0.000 0.000 0.269 33 S C -0.875 173.739 174.600 0.024 0.000 1.157 33 S CA -0.526 57.687 58.200 0.022 0.000 0.824 33 S CB 3.011 66.232 63.200 0.036 0.000 1.126 33 S HN -0.184 nan 8.310 nan 0.000 0.464 34 V N 2.259 122.198 119.914 0.042 0.000 2.357 34 V HA 0.348 4.468 4.120 0.000 0.000 0.284 34 V C -0.068 176.104 176.094 0.130 0.000 1.018 34 V CA -0.633 61.696 62.300 0.049 0.000 0.841 34 V CB 0.851 32.634 31.823 -0.067 0.000 0.991 34 V HN 0.968 nan 8.190 nan 0.000 0.437 35 H N 3.980 123.086 119.070 0.061 0.000 3.064 35 H HA 0.310 4.866 4.556 0.000 0.000 0.329 35 H C 1.357 176.751 175.328 0.111 0.000 1.020 35 H CA 1.756 57.849 56.048 0.075 0.000 1.402 35 H CB 0.637 30.436 29.762 0.062 0.000 1.379 35 H HN 1.059 nan 8.280 nan 0.000 0.594 36 G N 3.312 111.850 108.800 -0.437 0.000 2.212 36 G HA2 -0.341 3.619 3.960 0.000 0.000 0.267 36 G HA3 -0.341 3.619 3.960 0.000 0.000 0.267 36 G C -0.233 174.674 174.900 0.012 0.000 1.002 36 G CA 0.768 45.736 45.100 -0.219 0.000 0.729 36 G HN 0.772 nan 8.290 nan 0.000 0.517 37 Y N 1.282 121.542 120.300 -0.066 0.000 2.342 37 Y HA 0.598 5.148 4.550 0.000 0.000 0.334 37 Y C 0.220 176.106 175.900 -0.023 0.000 1.067 37 Y CA -0.754 57.333 58.100 -0.022 0.000 1.128 37 Y CB 1.910 40.372 38.460 0.004 0.000 1.200 37 Y HN 0.616 nan 8.280 nan 0.000 0.464 38 S N 3.908 119.087 115.700 -0.868 0.000 2.575 38 S HA 0.763 5.233 4.470 0.000 0.000 0.278 38 S C -0.273 173.744 174.600 -0.972 0.000 1.139 38 S CA -0.203 57.625 58.200 -0.619 0.000 0.954 38 S CB 1.263 64.284 63.200 -0.298 0.000 1.054 38 S HN 1.059 nan 8.310 nan 0.000 0.483 39 G N 1.161 109.605 108.800 -0.594 0.000 3.137 39 G HA2 0.682 4.642 3.960 0.000 0.000 0.163 39 G HA3 0.682 4.642 3.960 0.000 0.000 0.163 39 G C -0.193 174.633 174.900 -0.123 0.000 1.602 39 G CA -0.074 44.852 45.100 -0.290 0.000 1.067 39 G HN 1.097 nan 8.290 nan 0.000 0.568 40 T N -1.337 113.206 114.554 -0.018 0.000 2.840 40 T HA 0.379 4.729 4.350 0.000 0.000 0.317 40 T C -1.001 173.709 174.700 0.017 0.000 1.401 40 T CA -0.649 61.444 62.100 -0.011 0.000 1.028 40 T CB 1.441 70.305 68.868 -0.006 0.000 1.317 40 T HN 0.519 nan 8.240 nan 0.000 0.495 41 K N 2.476 122.882 120.400 0.010 0.000 2.511 41 K HA -0.090 4.230 4.320 0.000 0.000 0.277 41 K C 0.519 177.139 176.600 0.033 0.000 1.025 41 K CA 1.005 57.304 56.287 0.021 0.000 1.112 41 K CB -0.005 32.502 32.500 0.012 0.000 0.859 41 K HN 0.681 nan 8.250 nan 0.000 0.485 42 N N 0.720 119.451 118.700 0.052 0.000 2.961 42 N HA -0.244 4.496 4.740 0.000 0.000 0.223 42 N C -0.209 175.357 175.510 0.095 0.000 0.866 42 N CA 1.311 54.403 53.050 0.070 0.000 1.030 42 N CB -0.879 37.629 38.487 0.035 0.000 1.037 42 N HN 0.732 nan 8.380 nan 0.000 0.608 43 R N 1.696 122.247 120.500 0.086 0.000 2.389 43 R HA 0.124 4.464 4.340 0.000 0.000 0.295 43 R C -0.350 176.087 176.300 0.230 0.000 1.075 43 R CA -0.067 56.090 56.100 0.095 0.000 1.005 43 R CB 0.245 30.602 30.300 0.094 0.000 0.987 43 R HN 0.261 nan 8.270 nan 0.000 0.452 44 H N 5.562 124.668 119.070 0.060 0.000 2.819 44 H HA 0.111 4.667 4.556 -0.000 0.000 0.303 44 H C -1.721 173.645 175.328 0.063 0.000 1.058 44 H CA -1.965 54.113 56.048 0.050 0.000 1.471 44 H CB 0.598 30.372 29.762 0.021 0.000 1.480 44 H HN 0.491 nan 8.280 nan 0.000 0.517 45 P HA -0.071 nan 4.420 nan 0.000 0.262 45 P C -0.696 176.521 177.300 -0.140 0.000 1.182 45 P CA 0.328 63.495 63.100 0.113 0.000 0.761 45 P CB 0.741 32.536 31.700 0.158 0.000 0.795 46 K N 1.986 122.129 120.400 -0.430 0.000 2.208 46 K HA 0.868 5.188 4.320 0.000 0.000 0.247 46 K C -0.976 175.411 176.600 -0.355 0.000 0.953 46 K CA -1.176 54.934 56.287 -0.296 0.000 0.837 46 K CB 2.118 34.514 32.500 -0.173 0.000 1.131 46 K HN 0.394 nan 8.250 nan 0.000 0.431 47 A N 1.081 123.793 122.820 -0.181 0.000 2.515 47 A HA 0.820 5.140 4.320 0.000 0.000 0.298 47 A C -0.799 176.741 177.584 -0.072 0.000 1.059 47 A CA -0.347 51.609 52.037 -0.135 0.000 0.698 47 A CB 1.981 20.918 19.000 -0.106 0.000 1.289 47 A HN 0.924 nan 8.150 nan 0.000 0.404 48 G N -0.432 108.340 108.800 -0.045 0.000 2.870 48 G HA2 0.549 4.509 3.960 0.000 0.000 0.299 48 G HA3 0.549 4.509 3.960 0.000 0.000 0.299 48 G C -0.850 174.044 174.900 -0.010 0.000 1.324 48 G CA -0.919 44.167 45.100 -0.023 0.000 0.808 48 G HN 0.841 nan 8.290 nan 0.000 0.535 49 L N 0.928 122.146 121.223 -0.009 0.000 2.615 49 L HA 0.248 4.588 4.340 0.000 0.000 0.284 49 L C 1.688 178.582 176.870 0.039 0.000 1.237 49 L CA 1.933 56.768 54.840 -0.007 0.000 0.905 49 L CB 0.448 42.505 42.059 -0.003 0.000 1.149 49 L HN 1.432 nan 8.230 nan 0.000 0.499 50 G N 2.237 111.086 108.800 0.083 0.000 2.179 50 G HA2 -0.230 3.730 3.960 0.000 0.000 0.260 50 G HA3 -0.230 3.730 3.960 0.000 0.000 0.260 50 G C 0.091 175.143 174.900 0.252 0.000 0.977 50 G CA -0.000 45.210 45.100 0.184 0.000 0.641 50 G HN 0.632 nan 8.290 nan 0.000 0.533 51 D N 0.290 120.778 120.400 0.147 0.000 2.264 51 D HA 0.457 5.097 4.640 0.000 0.000 0.249 51 D C 0.328 176.689 176.300 0.101 0.000 1.070 51 D CA -0.077 54.005 54.000 0.136 0.000 0.912 51 D CB 1.362 42.198 40.800 0.059 0.000 1.193 51 D HN 0.313 nan 8.370 nan 0.000 0.427 52 K N 2.470 122.937 120.400 0.112 0.000 2.263 52 K HA 0.415 4.735 4.320 0.000 0.000 0.272 52 K C -0.333 176.290 176.600 0.038 0.000 1.033 52 K CA -0.516 55.760 56.287 -0.017 0.000 0.884 52 K CB 0.396 32.848 32.500 -0.080 0.000 1.107 52 K HN 0.470 nan 8.250 nan 0.000 0.460 53 I N -0.016 120.545 120.570 -0.016 0.000 2.797 53 I HA 0.483 4.653 4.170 0.000 0.000 0.307 53 I C -0.470 175.644 176.117 -0.005 0.000 1.033 53 I CA -0.800 60.503 61.300 0.005 0.000 1.071 53 I CB 2.242 40.229 38.000 -0.022 0.000 1.255 53 I HN 0.296 nan 8.210 nan 0.000 0.445 54 T N 3.587 118.148 114.554 0.011 0.000 2.882 54 T HA 0.649 4.999 4.350 0.000 0.000 0.287 54 T C -0.135 174.557 174.700 -0.013 0.000 0.992 54 T CA -0.314 61.788 62.100 0.003 0.000 1.076 54 T CB 1.703 70.582 68.868 0.018 0.000 0.961 54 T HN 0.467 nan 8.240 nan 0.000 0.490 55 V N 1.543 121.445 119.914 -0.020 0.000 3.181 55 V HA 0.806 4.926 4.120 0.000 0.000 0.308 55 V C -0.483 175.599 176.094 -0.021 0.000 1.214 55 V CA -1.109 61.177 62.300 -0.024 0.000 1.053 55 V CB 2.424 34.227 31.823 -0.034 0.000 1.069 55 V HN 0.993 nan 8.190 nan 0.000 0.441 56 S N -0.032 115.656 115.700 -0.021 0.000 2.542 56 S HA 0.771 5.241 4.470 0.000 0.000 0.293 56 S C -1.039 173.550 174.600 -0.020 0.000 1.089 56 S CA -0.699 57.490 58.200 -0.018 0.000 0.961 56 S CB 1.802 64.993 63.200 -0.015 0.000 1.062 56 S HN 0.582 nan 8.310 nan 0.000 0.483 57 V N 3.595 123.498 119.914 -0.018 0.000 2.408 57 V HA 0.252 4.372 4.120 0.000 0.000 0.267 57 V C 1.065 177.150 176.094 -0.015 0.000 1.047 57 V CA -0.108 62.181 62.300 -0.018 0.000 0.937 57 V CB 0.450 32.263 31.823 -0.018 0.000 0.999 57 V HN 1.141 nan 8.190 nan 0.000 0.472 58 T N 3.983 118.528 114.554 -0.015 0.000 2.939 58 T HA 0.120 4.470 4.350 0.000 0.000 0.254 58 T C 0.637 175.330 174.700 -0.011 0.000 1.041 58 T CA 0.876 62.968 62.100 -0.013 0.000 1.142 58 T CB 0.118 68.978 68.868 -0.013 0.000 0.874 58 T HN 0.521 nan 8.240 nan 0.000 0.452 59 K N 0.002 120.394 120.400 -0.012 0.000 2.426 59 K HA 0.616 4.936 4.320 0.000 0.000 0.251 59 K C -0.204 176.389 176.600 -0.011 0.000 0.941 59 K CA -0.656 55.625 56.287 -0.010 0.000 0.808 59 K CB 2.563 35.058 32.500 -0.009 0.000 1.265 59 K HN 0.299 nan 8.250 nan 0.000 0.432 60 G N 0.112 108.906 108.800 -0.010 0.000 2.302 60 G HA2 -0.077 3.883 3.960 0.000 0.000 0.264 60 G HA3 -0.077 3.883 3.960 0.000 0.000 0.264 60 G C -0.924 173.971 174.900 -0.009 0.000 1.335 60 G CA -0.665 44.429 45.100 -0.010 0.000 0.982 60 G HN 0.613 nan 8.290 nan 0.000 0.473 61 T N 0.130 114.678 114.554 -0.009 0.000 2.928 61 T HA 0.451 4.801 4.350 0.000 0.000 0.305 61 T C -1.020 173.675 174.700 -0.008 0.000 1.035 61 T CA -0.014 62.081 62.100 -0.008 0.000 1.145 61 T CB 1.408 70.271 68.868 -0.008 0.000 0.963 61 T HN 0.264 nan 8.240 nan 0.000 0.545 62 P HA -0.207 nan 4.420 nan 0.000 0.219 62 P C 1.634 178.929 177.300 -0.007 0.000 1.158 62 P CA 1.294 64.390 63.100 -0.007 0.000 0.895 62 P CB 0.093 31.789 31.700 -0.006 0.000 0.792 63 E N -1.605 118.591 120.200 -0.007 0.000 2.150 63 E HA -0.120 4.230 4.350 0.000 0.000 0.193 63 E C 1.871 178.466 176.600 -0.009 0.000 0.985 63 E CA 1.079 57.475 56.400 -0.008 0.000 0.814 63 E CB -0.459 29.236 29.700 -0.008 0.000 0.752 63 E HN 0.282 nan 8.360 nan 0.000 0.466 64 M N 0.203 119.797 119.600 -0.010 0.000 2.287 64 M HA 0.012 4.492 4.480 0.000 0.000 0.266 64 M C 1.101 177.393 176.300 -0.012 0.000 1.079 64 M CA 0.501 55.794 55.300 -0.012 0.000 1.146 64 M CB -0.526 32.066 32.600 -0.014 0.000 1.374 64 M HN -0.111 nan 8.290 nan 0.000 0.435 65 R N 0.835 121.329 120.500 -0.011 0.000 2.638 65 R HA -0.047 4.293 4.340 0.000 0.000 0.268 65 R C 0.583 176.877 176.300 -0.010 0.000 1.006 65 R CA 0.511 56.605 56.100 -0.011 0.000 1.088 65 R CB 0.323 30.617 30.300 -0.009 0.000 0.950 65 R HN 0.300 nan 8.270 nan 0.000 0.419 66 R N -0.058 120.436 120.500 -0.011 0.000 3.977 66 R HA -0.251 4.089 4.340 0.000 0.000 0.428 66 R C -0.379 175.915 176.300 -0.011 0.000 1.079 66 R CA 1.283 57.377 56.100 -0.010 0.000 1.269 66 R CB -0.975 29.320 30.300 -0.009 0.000 1.856 66 R HN 0.698 nan 8.270 nan 0.000 0.551 67 Q N 0.921 120.714 119.800 -0.012 0.000 2.327 67 Q HA 0.310 4.650 4.340 0.000 0.000 0.254 67 Q C -0.300 175.692 176.000 -0.013 0.000 0.952 67 Q CA -0.013 55.782 55.803 -0.012 0.000 0.884 67 Q CB 1.610 30.340 28.738 -0.013 0.000 1.224 67 Q HN -0.072 nan 8.270 nan 0.000 0.422 68 V N 5.492 125.399 119.914 -0.012 0.000 2.318 68 V HA 0.309 4.429 4.120 0.000 0.000 0.271 68 V C -0.005 176.080 176.094 -0.014 0.000 1.030 68 V CA -0.035 62.257 62.300 -0.012 0.000 0.844 68 V CB 0.260 32.078 31.823 -0.008 0.000 1.015 68 V HN 0.577 nan 8.190 nan 0.000 0.460 69 L N 3.412 124.623 121.223 -0.019 0.000 2.211 69 L HA 0.719 5.059 4.340 0.000 0.000 0.259 69 L C -0.166 176.686 176.870 -0.031 0.000 1.031 69 L CA -0.900 53.925 54.840 -0.025 0.000 0.877 69 L CB 1.786 43.826 42.059 -0.032 0.000 1.457 69 L HN 0.419 nan 8.230 nan 0.000 0.466 70 E N -0.527 119.647 120.200 -0.044 0.000 2.221 70 E HA 0.802 5.152 4.350 0.000 0.000 0.268 70 E C -1.383 175.162 176.600 -0.091 0.000 0.933 70 E CA -0.532 55.833 56.400 -0.059 0.000 0.809 70 E CB 2.317 31.980 29.700 -0.062 0.000 1.190 70 E HN 0.643 nan 8.360 nan 0.000 0.406 71 A N 1.597 124.346 122.820 -0.118 0.000 2.581 71 A HA 0.655 4.975 4.320 0.000 0.000 0.290 71 A C -1.715 175.737 177.584 -0.219 0.000 1.119 71 A CA -0.577 51.368 52.037 -0.154 0.000 0.670 71 A CB 1.516 20.451 19.000 -0.108 0.000 1.280 71 A HN 0.345 nan 8.150 nan 0.000 0.425 72 V N 0.584 120.347 119.914 -0.251 0.000 2.638 72 V HA 0.418 4.538 4.120 0.000 0.000 0.306 72 V C -0.442 175.558 176.094 -0.157 0.000 1.052 72 V CA -0.611 61.510 62.300 -0.298 0.000 0.885 72 V CB 1.832 33.295 31.823 -0.600 0.000 0.999 72 V HN 0.759 nan 8.190 nan 0.000 0.424 73 V N 6.054 125.914 119.914 -0.091 0.000 2.421 73 V HA 0.083 4.203 4.120 0.000 0.000 0.271 73 V C 0.966 177.012 176.094 -0.079 0.000 1.031 73 V CA 0.341 62.595 62.300 -0.076 0.000 1.032 73 V CB 1.038 32.829 31.823 -0.053 0.000 1.009 73 V HN 0.738 nan 8.190 nan 0.000 0.477 74 V N 5.375 125.213 119.914 -0.127 0.000 3.125 74 V HA 0.224 4.344 4.120 0.000 0.000 0.249 74 V C 0.909 176.783 176.094 -0.367 0.000 1.113 74 V CA 0.981 63.181 62.300 -0.166 0.000 1.106 74 V CB -0.108 31.636 31.823 -0.130 0.000 0.768 74 V HN 0.840 nan 8.190 nan 0.000 0.468 75 R N 0.049 120.301 120.500 -0.414 0.000 2.707 75 R HA 0.626 4.966 4.340 0.000 0.000 0.272 75 R C -1.375 174.707 176.300 -0.364 0.000 1.011 75 R CA -0.545 55.101 56.100 -0.756 0.000 0.893 75 R CB 2.185 32.041 30.300 -0.740 0.000 1.233 75 R HN 0.387 nan 8.270 nan 0.000 0.464 76 Q N 0.865 120.517 119.800 -0.246 0.000 2.435 76 Q HA 0.429 4.769 4.340 0.000 0.000 0.282 76 Q C -0.373 175.714 176.000 0.145 0.000 1.020 76 Q CA -1.072 54.723 55.803 -0.013 0.000 0.820 76 Q CB 2.187 30.922 28.738 -0.005 0.000 1.436 76 Q HN 0.445 nan 8.270 nan 0.000 0.395 77 R N 0.324 120.887 120.500 0.105 0.000 2.115 77 R HA 0.007 4.347 4.340 0.000 0.000 0.226 77 R C 0.226 176.585 176.300 0.099 0.000 1.100 77 R CA 0.806 56.975 56.100 0.115 0.000 0.980 77 R CB 0.006 30.347 30.300 0.069 0.000 0.875 77 R HN 0.439 nan 8.270 nan 0.000 0.445 78 K N 1.932 122.378 120.400 0.077 0.000 2.350 78 K HA 0.098 4.418 4.320 0.000 0.000 0.279 78 K C -2.439 174.209 176.600 0.080 0.000 1.027 78 K CA -1.968 54.355 56.287 0.060 0.000 0.969 78 K CB 0.673 33.197 32.500 0.040 0.000 0.954 78 K HN -0.231 nan 8.250 nan 0.000 0.474 79 P HA 0.070 nan 4.420 nan 0.000 0.269 79 P C -0.771 176.566 177.300 0.062 0.000 1.217 79 P CA 0.019 63.153 63.100 0.057 0.000 0.783 79 P CB 0.316 32.033 31.700 0.029 0.000 0.898 80 I N -2.348 118.261 120.570 0.065 0.000 2.769 80 I HA 0.649 4.819 4.170 0.000 0.000 0.298 80 I C -0.766 175.376 176.117 0.042 0.000 1.128 80 I CA -1.496 59.841 61.300 0.062 0.000 1.031 80 I CB 2.908 40.962 38.000 0.092 0.000 1.235 80 I HN 0.109 nan 8.210 nan 0.000 0.423 81 R N 4.288 124.808 120.500 0.033 0.000 2.294 81 R HA 0.561 4.901 4.340 0.000 0.000 0.319 81 R C -0.790 175.523 176.300 0.022 0.000 0.984 81 R CA -0.606 55.507 56.100 0.023 0.000 0.861 81 R CB 1.335 31.645 30.300 0.018 0.000 1.104 81 R HN 0.768 nan 8.270 nan 0.000 0.451 82 R N 4.123 124.633 120.500 0.017 0.000 2.573 82 R HA 0.234 4.574 4.340 0.000 0.000 0.272 82 R C -1.717 174.589 176.300 0.010 0.000 1.009 82 R CA -2.016 54.093 56.100 0.015 0.000 1.059 82 R CB 0.983 31.291 30.300 0.013 0.000 1.112 82 R HN 0.490 nan 8.270 nan 0.000 0.517 83 P HA -0.256 nan 4.420 nan 0.000 0.218 83 P C 0.441 177.743 177.300 0.004 0.000 1.152 83 P CA 1.524 64.628 63.100 0.006 0.000 0.857 83 P CB 0.074 31.777 31.700 0.005 0.000 0.787 84 D N -1.906 118.496 120.400 0.003 0.000 2.324 84 D HA 0.022 4.662 4.640 0.000 0.000 0.235 84 D C 1.425 177.726 176.300 0.000 0.000 1.095 84 D CA 0.748 54.748 54.000 0.001 0.000 0.871 84 D CB -0.818 39.981 40.800 -0.001 0.000 0.906 84 D HN 0.285 nan 8.370 nan 0.000 0.522 85 G N -0.090 108.711 108.800 0.002 0.000 2.253 85 G HA2 -0.289 3.671 3.960 0.000 0.000 0.251 85 G HA3 -0.289 3.671 3.960 0.000 0.000 0.251 85 G C 0.570 175.470 174.900 0.000 0.000 0.998 85 G CA 0.478 45.579 45.100 0.002 0.000 0.621 85 G HN 0.492 nan 8.290 nan 0.000 0.524 86 T N 2.989 117.542 114.554 -0.002 0.000 2.926 86 T HA 0.518 4.868 4.350 0.000 0.000 0.307 86 T C 0.662 175.358 174.700 -0.006 0.000 1.059 86 T CA -0.025 62.070 62.100 -0.007 0.000 1.122 86 T CB 0.936 69.796 68.868 -0.012 0.000 0.972 86 T HN 0.330 nan 8.240 nan 0.000 0.545 87 R N 1.243 121.737 120.500 -0.011 0.000 2.598 87 R HA 0.696 5.036 4.340 0.000 0.000 0.279 87 R C -0.962 175.322 176.300 -0.026 0.000 0.984 87 R CA -0.693 55.402 56.100 -0.007 0.000 0.999 87 R CB 1.351 31.648 30.300 -0.004 0.000 1.114 87 R HN 0.378 nan 8.270 nan 0.000 0.493 88 V N 2.559 122.461 119.914 -0.020 0.000 2.638 88 V HA 0.461 4.581 4.120 0.000 0.000 0.306 88 V C -0.423 175.634 176.094 -0.060 0.000 1.052 88 V CA -0.865 61.388 62.300 -0.079 0.000 0.885 88 V CB 2.167 33.947 31.823 -0.072 0.000 0.999 88 V HN 0.759 nan 8.190 nan 0.000 0.424 89 K N 3.075 123.371 120.400 -0.174 0.000 2.508 89 K HA 0.783 5.103 4.320 0.000 0.000 0.260 89 K C -1.738 174.726 176.600 -0.228 0.000 0.949 89 K CA -0.737 55.523 56.287 -0.046 0.000 0.834 89 K CB 2.389 34.894 32.500 0.007 0.000 1.365 89 K HN 0.277 nan 8.250 nan 0.000 0.437 90 F N 0.566 120.518 119.950 0.004 0.000 2.518 90 F HA 0.278 4.805 4.527 -0.000 0.000 0.338 90 F C 1.801 177.603 175.800 0.003 0.000 1.065 90 F CA -0.973 57.029 58.000 0.004 0.000 1.012 90 F CB 1.099 40.102 39.000 0.005 0.000 1.297 90 F HN 0.761 nan 8.300 nan 0.000 0.489 91 E N 0.401 120.722 120.200 0.202 0.000 2.274 91 E HA -0.101 4.249 4.350 0.000 0.000 0.194 91 E C -0.403 176.257 176.600 0.099 0.000 0.996 91 E CA 0.984 57.449 56.400 0.108 0.000 0.840 91 E CB -0.096 29.652 29.700 0.079 0.000 0.772 91 E HN 0.776 nan 8.360 nan 0.000 0.491 92 D N -1.231 119.242 120.400 0.121 0.000 2.752 92 D HA 0.154 4.794 4.640 0.000 0.000 0.313 92 D C -0.749 175.574 176.300 0.040 0.000 1.225 92 D CA -0.728 53.310 54.000 0.064 0.000 0.976 92 D CB 0.032 40.856 40.800 0.039 0.000 1.443 92 D HN -0.205 nan 8.370 nan 0.000 0.515 93 N N -0.646 118.055 118.700 0.002 0.000 2.392 93 N HA 0.670 5.410 4.740 0.000 0.000 0.283 93 N C -1.018 174.460 175.510 -0.053 0.000 1.003 93 N CA -0.392 52.638 53.050 -0.034 0.000 0.892 93 N CB 1.811 40.285 38.487 -0.022 0.000 1.193 93 N HN 0.646 nan 8.380 nan 0.000 0.487 94 A N 0.765 123.529 122.820 -0.093 0.000 2.572 94 A HA 0.892 5.212 4.320 0.000 0.000 0.295 94 A C -1.391 176.133 177.584 -0.100 0.000 1.072 94 A CA -0.639 51.347 52.037 -0.086 0.000 0.691 94 A CB 1.666 20.616 19.000 -0.082 0.000 1.291 94 A HN 0.660 nan 8.150 nan 0.000 0.404 95 A N 0.302 123.073 122.820 -0.081 0.000 2.515 95 A HA 0.789 5.109 4.320 0.000 0.000 0.296 95 A C -1.327 176.207 177.584 -0.083 0.000 1.094 95 A CA -0.532 51.452 52.037 -0.089 0.000 0.718 95 A CB 1.576 20.527 19.000 -0.082 0.000 1.307 95 A HN 1.490 nan 8.150 nan 0.000 0.408 96 V N 2.446 122.300 119.914 -0.099 0.000 2.409 96 V HA 0.315 4.435 4.120 0.000 0.000 0.291 96 V C 0.011 176.041 176.094 -0.108 0.000 1.020 96 V CA -0.340 61.906 62.300 -0.091 0.000 0.848 96 V CB 1.350 33.122 31.823 -0.086 0.000 0.990 96 V HN 0.757 nan 8.190 nan 0.000 0.430 97 I N 4.732 125.251 120.570 -0.084 0.000 2.752 97 I HA 0.103 4.273 4.170 0.000 0.000 0.289 97 I C 0.099 176.158 176.117 -0.097 0.000 1.197 97 I CA 0.762 62.012 61.300 -0.084 0.000 1.432 97 I CB 0.647 38.611 38.000 -0.060 0.000 1.359 97 I HN 0.326 nan 8.210 nan 0.000 0.571 98 V N 5.650 125.494 119.914 -0.116 0.000 3.074 98 V HA 0.358 4.478 4.120 0.000 0.000 0.314 98 V C -0.543 175.496 176.094 -0.091 0.000 1.117 98 V CA -0.498 61.728 62.300 -0.123 0.000 1.014 98 V CB 2.472 34.171 31.823 -0.208 0.000 1.057 98 V HN 0.952 nan 8.190 nan 0.000 0.438 99 D N 0.572 120.928 120.400 -0.073 0.000 2.595 99 D HA 0.277 4.917 4.640 0.000 0.000 0.268 99 D C 0.835 177.106 176.300 -0.048 0.000 1.181 99 D CA -0.232 53.738 54.000 -0.050 0.000 1.085 99 D CB 0.449 41.229 40.800 -0.034 0.000 1.186 99 D HN 0.489 nan 8.370 nan 0.000 0.621 100 E N -0.795 119.387 120.200 -0.030 0.000 2.085 100 E HA -0.162 4.188 4.350 0.000 0.000 0.194 100 E C 1.151 177.739 176.600 -0.020 0.000 0.994 100 E CA 1.073 57.459 56.400 -0.022 0.000 0.801 100 E CB -0.229 29.465 29.700 -0.010 0.000 0.743 100 E HN 0.383 nan 8.360 nan 0.000 0.453 101 N N 0.538 119.229 118.700 -0.016 0.000 2.398 101 N HA -0.045 4.695 4.740 0.000 0.000 0.188 101 N C -0.336 175.174 175.510 -0.000 0.000 1.122 101 N CA 0.428 53.476 53.050 -0.003 0.000 0.866 101 N CB 0.430 38.917 38.487 0.001 0.000 0.970 101 N HN 0.231 nan 8.380 nan 0.000 0.462 102 E N -0.155 120.027 120.200 -0.029 0.000 3.435 102 E HA -0.115 4.235 4.350 0.000 0.000 0.312 102 E C -1.242 175.335 176.600 -0.039 0.000 0.869 102 E CA 0.352 56.721 56.400 -0.053 0.000 1.112 102 E CB -1.311 28.407 29.700 0.029 0.000 1.561 102 E HN 0.339 nan 8.360 nan 0.000 0.417 103 D N 1.868 122.250 120.400 -0.031 0.000 2.225 103 D HA 0.189 4.829 4.640 0.000 0.000 0.248 103 D C -2.102 174.175 176.300 -0.040 0.000 1.096 103 D CA -1.592 52.396 54.000 -0.021 0.000 0.863 103 D CB 0.947 41.741 40.800 -0.011 0.000 1.156 103 D HN -0.078 nan 8.370 nan 0.000 0.450 104 P HA -0.042 nan 4.420 nan 0.000 0.262 104 P C 0.716 177.993 177.300 -0.037 0.000 1.182 104 P CA -0.034 63.038 63.100 -0.047 0.000 0.761 104 P CB 1.086 32.765 31.700 -0.035 0.000 0.795 105 R N 2.791 123.265 120.500 -0.043 0.000 2.152 105 R HA -0.040 4.300 4.340 0.000 0.000 0.232 105 R C 1.164 177.449 176.300 -0.026 0.000 1.117 105 R CA 1.294 57.374 56.100 -0.033 0.000 0.981 105 R CB -0.307 29.971 30.300 -0.036 0.000 0.870 105 R HN 0.635 nan 8.270 nan 0.000 0.451 106 G N -1.693 107.091 108.800 -0.027 0.000 2.537 106 G HA2 0.199 4.159 3.960 0.000 0.000 0.297 106 G HA3 0.199 4.159 3.960 0.000 0.000 0.297 106 G C 0.136 175.027 174.900 -0.016 0.000 1.310 106 G CA -0.288 44.800 45.100 -0.020 0.000 1.027 106 G HN 0.122 nan 8.290 nan 0.000 0.505 107 T N -0.332 114.215 114.554 -0.012 0.000 3.000 107 T HA 0.234 4.584 4.350 0.000 0.000 0.248 107 T C 0.377 175.074 174.700 -0.006 0.000 1.034 107 T CA 0.593 62.688 62.100 -0.008 0.000 1.060 107 T CB 0.130 68.994 68.868 -0.006 0.000 0.983 107 T HN 0.530 nan 8.240 nan 0.000 0.482 108 E N 0.773 120.969 120.200 -0.008 0.000 2.293 108 E HA 0.539 4.889 4.350 0.000 0.000 0.270 108 E C -1.400 175.195 176.600 -0.008 0.000 0.879 108 E CA -0.581 55.816 56.400 -0.005 0.000 0.756 108 E CB 2.392 32.090 29.700 -0.003 0.000 1.208 108 E HN 0.115 nan 8.360 nan 0.000 0.428 109 L N 2.619 123.839 121.223 -0.005 0.000 2.282 109 L HA 0.423 4.763 4.340 0.000 0.000 0.288 109 L C -0.157 176.712 176.870 -0.002 0.000 1.033 109 L CA -0.775 54.060 54.840 -0.007 0.000 0.807 109 L CB 0.894 42.950 42.059 -0.006 0.000 1.209 109 L HN 0.327 nan 8.230 nan 0.000 0.423 110 K N 2.726 123.123 120.400 -0.005 0.000 2.227 110 K HA 0.609 4.929 4.320 0.000 0.000 0.280 110 K C 0.392 176.996 176.600 0.007 0.000 1.041 110 K CA -0.228 56.060 56.287 0.001 0.000 0.905 110 K CB 1.514 34.013 32.500 -0.002 0.000 1.068 110 K HN 0.824 nan 8.250 nan 0.000 0.470 111 G N 3.577 112.388 108.800 0.018 0.000 2.795 111 G HA2 -0.176 3.784 3.960 0.000 0.000 0.664 111 G HA3 -0.176 3.784 3.960 0.000 0.000 0.664 111 G C -2.678 172.248 174.900 0.044 0.000 1.381 111 G CA -1.132 43.988 45.100 0.033 0.000 0.853 111 G HN 0.461 nan 8.290 nan 0.000 0.545 112 P HA 0.610 nan 4.420 nan 0.000 0.273 112 P C -0.024 177.338 177.300 0.103 0.000 1.250 112 P CA -0.124 63.043 63.100 0.112 0.000 0.793 112 P CB 0.858 32.662 31.700 0.173 0.000 1.011 113 I N -0.828 119.813 120.570 0.118 0.000 2.802 113 I HA 0.397 4.567 4.170 0.000 0.000 0.298 113 I C -0.094 176.106 176.117 0.139 0.000 1.176 113 I CA -1.422 59.912 61.300 0.057 0.000 1.025 113 I CB 2.270 40.286 38.000 0.027 0.000 1.243 113 I HN 0.319 nan 8.210 nan 0.000 0.424 114 A N 3.956 126.833 122.820 0.095 0.000 2.401 114 A HA 0.304 4.624 4.320 0.000 0.000 0.259 114 A C 1.312 178.966 177.584 0.115 0.000 1.103 114 A CA -0.323 51.838 52.037 0.207 0.000 0.789 114 A CB 0.300 19.413 19.000 0.188 0.000 1.035 114 A HN 0.965 nan 8.150 nan 0.000 0.491 115 R N 1.507 122.073 120.500 0.110 0.000 2.117 115 R HA -0.206 4.134 4.340 0.000 0.000 0.243 115 R C 0.806 177.133 176.300 0.044 0.000 1.143 115 R CA 2.088 58.227 56.100 0.065 0.000 0.968 115 R CB -0.395 29.936 30.300 0.052 0.000 0.863 115 R HN 0.675 nan 8.270 nan 0.000 0.444 116 E N 0.885 121.115 120.200 0.050 0.000 2.209 116 E HA -0.107 4.243 4.350 0.000 0.000 0.196 116 E C 1.893 178.494 176.600 0.002 0.000 0.993 116 E CA 1.401 57.814 56.400 0.022 0.000 0.819 116 E CB -0.013 29.707 29.700 0.033 0.000 0.745 116 E HN 0.228 nan 8.360 nan 0.000 0.477 117 V N 0.391 120.325 119.914 0.033 0.000 2.759 117 V HA -0.202 3.918 4.120 0.000 0.000 0.256 117 V C 2.089 178.201 176.094 0.030 0.000 1.080 117 V CA 1.422 63.758 62.300 0.061 0.000 1.101 117 V CB -0.740 31.151 31.823 0.115 0.000 0.698 117 V HN 0.331 nan 8.190 nan 0.000 0.477 118 A N -0.491 122.338 122.820 0.016 0.000 1.873 118 A HA -0.244 4.076 4.320 0.000 0.000 0.215 118 A C 2.109 179.661 177.584 -0.053 0.000 1.186 118 A CA 1.403 53.443 52.037 0.004 0.000 0.616 118 A CB -0.510 18.498 19.000 0.013 0.000 0.823 118 A HN 0.536 nan 8.150 nan 0.000 0.442 119 Q N -1.224 118.534 119.800 -0.071 0.000 2.576 119 Q HA -0.082 4.258 4.340 0.000 0.000 0.218 119 Q C 1.758 177.642 176.000 -0.193 0.000 0.983 119 Q CA 0.751 56.494 55.803 -0.099 0.000 0.920 119 Q CB -0.027 28.666 28.738 -0.074 0.000 0.973 119 Q HN 0.588 nan 8.270 nan 0.000 0.528 120 R N -1.749 118.557 120.500 -0.323 0.000 2.437 120 R HA 0.157 4.497 4.340 0.000 0.000 0.184 120 R C -0.345 175.499 176.300 -0.761 0.000 0.850 120 R CA 0.106 55.801 56.100 -0.674 0.000 1.073 120 R CB 0.905 30.529 30.300 -1.127 0.000 1.336 120 R HN 0.014 nan 8.270 nan 0.000 0.640 121 F N 0.348 120.287 119.950 -0.018 0.000 2.453 121 F HA 0.339 4.866 4.527 -0.000 0.000 0.358 121 F C 1.263 177.053 175.800 -0.016 0.000 1.129 121 F CA -0.845 57.142 58.000 -0.022 0.000 1.200 121 F CB 1.454 40.437 39.000 -0.029 0.000 1.431 121 F HN 0.100 nan 8.300 nan 0.000 0.503 122 G N 1.275 110.131 108.800 0.093 0.000 2.586 122 G HA2 -0.361 3.599 3.960 0.000 0.000 0.218 122 G HA3 -0.361 3.599 3.960 0.000 0.000 0.218 122 G C 1.854 176.793 174.900 0.065 0.000 1.216 122 G CA 1.392 46.526 45.100 0.056 0.000 0.786 122 G HN 0.574 nan 8.290 nan 0.000 0.583 123 S N 0.037 115.777 115.700 0.067 0.000 2.419 123 S HA -0.102 4.368 4.470 0.000 0.000 0.235 123 S C 2.234 176.861 174.600 0.045 0.000 1.019 123 S CA 1.596 59.824 58.200 0.046 0.000 0.982 123 S CB -0.388 62.834 63.200 0.035 0.000 0.789 123 S HN 0.142 nan 8.310 nan 0.000 0.490 124 V N 2.053 122.011 119.914 0.073 0.000 2.379 124 V HA -0.004 4.116 4.120 0.000 0.000 0.245 124 V C 3.112 179.237 176.094 0.051 0.000 1.044 124 V CA 1.443 63.774 62.300 0.051 0.000 1.036 124 V CB -1.402 30.461 31.823 0.067 0.000 0.664 124 V HN 0.666 nan 8.190 nan 0.000 0.453 125 A N 0.884 123.746 122.820 0.070 0.000 1.873 125 A HA -0.171 4.149 4.320 0.000 0.000 0.215 125 A C 2.329 179.934 177.584 0.035 0.000 1.186 125 A CA 1.915 53.983 52.037 0.052 0.000 0.616 125 A CB -0.850 18.180 19.000 0.050 0.000 0.823 125 A HN 0.678 nan 8.150 nan 0.000 0.442 126 S N -0.779 114.940 115.700 0.031 0.000 2.805 126 S HA 0.369 4.839 4.470 0.000 0.000 0.230 126 S C 0.932 175.543 174.600 0.018 0.000 0.968 126 S CA 0.763 58.976 58.200 0.022 0.000 0.976 126 S CB -0.248 62.964 63.200 0.020 0.000 0.787 126 S HN 1.018 nan 8.310 nan 0.000 0.533 127 A N -0.339 122.492 122.820 0.018 0.000 2.551 127 A HA 0.790 5.110 4.320 0.000 0.000 0.252 127 A C 0.820 178.412 177.584 0.012 0.000 1.199 127 A CA 0.132 52.176 52.037 0.012 0.000 0.972 127 A CB 0.016 19.020 19.000 0.007 0.000 1.153 127 A HN 0.736 nan 8.150 nan 0.000 0.559 128 A N -0.243 122.588 122.820 0.018 0.000 2.371 128 A HA 0.537 4.857 4.320 0.000 0.000 0.257 128 A C 1.180 178.776 177.584 0.019 0.000 1.089 128 A CA 0.602 52.650 52.037 0.020 0.000 0.794 128 A CB 0.206 19.223 19.000 0.028 0.000 1.029 128 A HN 0.221 nan 8.150 nan 0.000 0.488 129 T N 1.471 116.037 114.554 0.020 0.000 2.866 129 T HA 0.163 4.513 4.350 0.000 0.000 0.250 129 T C 0.593 175.307 174.700 0.024 0.000 1.033 129 T CA 1.080 63.191 62.100 0.019 0.000 1.145 129 T CB -0.156 68.723 68.868 0.018 0.000 0.866 129 T HN 0.626 nan 8.240 nan 0.000 0.434 130 M N 1.046 120.666 119.600 0.032 0.000 2.321 130 M HA 0.520 5.000 4.480 0.000 0.000 0.315 130 M C -1.382 174.950 176.300 0.053 0.000 1.052 130 M CA -0.385 54.939 55.300 0.040 0.000 0.936 130 M CB 2.809 35.436 32.600 0.045 0.000 1.639 130 M HN 0.009 nan 8.290 nan 0.000 0.433 131 I N 3.355 123.957 120.570 0.052 0.000 2.448 131 I HA 0.393 4.563 4.170 0.000 0.000 0.281 131 I C -0.409 175.748 176.117 0.067 0.000 1.027 131 I CA -0.748 60.591 61.300 0.065 0.000 1.111 131 I CB 1.444 39.474 38.000 0.049 0.000 1.236 131 I HN 0.424 nan 8.210 nan 0.000 0.452 132 V N 0.000 119.973 119.914 0.098 0.000 2.409 132 V HA 0.000 4.120 4.120 0.000 0.000 0.244 132 V CA 0.000 62.343 62.300 0.072 0.000 1.235 132 V CB 0.000 31.860 31.823 0.061 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556