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 3l10_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVESS DTIDNVKSKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGXXXET IKFVADGDIG SGSVIIKPFV DATA SEQUENCE DMEHPETSIK LEMDQPVDLT FGAKYLLDII KGSSLSDRVG IRLSSEAPAL DATA SEQUENCE FQFDLKSGFL QFFLAPKFN 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 0.000 176.256 176.300 -0.074 0.000 1.140 1 M CA 0.000 55.266 55.300 -0.057 0.000 0.988 1 M CB 0.000 32.562 32.600 -0.063 0.000 1.302 2 Q N 1.718 121.452 119.800 -0.110 0.000 2.266 2 Q HA 0.862 5.199 4.340 -0.004 0.000 0.261 2 Q C -1.613 174.233 176.000 -0.256 0.000 0.985 2 Q CA -0.910 54.799 55.803 -0.157 0.000 0.873 2 Q CB 2.014 30.653 28.738 -0.165 0.000 1.306 2 Q HN 0.752 nan 8.270 nan 0.000 0.447 3 I N -1.335 119.085 120.570 -0.249 0.000 3.108 3 I HA 0.565 4.733 4.170 -0.004 0.000 0.312 3 I C -1.068 174.856 176.117 -0.322 0.000 1.095 3 I CA -1.383 59.735 61.300 -0.302 0.000 1.000 3 I CB 1.745 39.681 38.000 -0.107 0.000 1.229 3 I HN 0.483 nan 8.210 nan 0.000 0.454 4 F N 1.852 121.813 119.950 0.019 0.000 2.420 4 F HA 0.585 5.110 4.527 -0.004 0.000 0.342 4 F C -0.146 175.648 175.800 -0.010 0.000 1.113 4 F CA -1.108 56.894 58.000 0.003 0.000 1.059 4 F CB 2.044 41.042 39.000 -0.003 0.000 1.128 4 F HN 0.049 nan 8.300 nan 0.000 0.475 5 V N 4.227 124.246 119.914 0.176 0.000 2.349 5 V HA 0.246 4.364 4.120 -0.004 0.000 0.284 5 V C -0.360 175.759 176.094 0.042 0.000 1.014 5 V CA -0.999 61.349 62.300 0.080 0.000 0.826 5 V CB 1.330 33.191 31.823 0.063 0.000 1.009 5 V HN 0.649 nan 8.190 nan 0.000 0.431 6 K N 3.498 123.888 120.400 -0.017 0.000 2.253 6 K HA 0.502 4.819 4.320 -0.004 0.000 0.277 6 K C 0.419 177.009 176.600 -0.017 0.000 1.053 6 K CA -0.346 55.918 56.287 -0.038 0.000 0.892 6 K CB 1.532 33.965 32.500 -0.112 0.000 1.102 6 K HN 0.803 nan 8.250 nan 0.000 0.469 7 T N -0.512 114.042 114.554 0.001 0.000 2.902 7 T HA 0.299 4.647 4.350 -0.004 0.000 0.280 7 T C 0.861 175.562 174.700 0.001 0.000 0.992 7 T CA -0.891 61.212 62.100 0.005 0.000 1.015 7 T CB 0.610 69.481 68.868 0.005 0.000 1.044 7 T HN 0.410 nan 8.240 nan 0.000 0.520 8 L N 1.729 122.948 121.223 -0.007 0.000 2.939 8 L HA 0.242 4.579 4.340 -0.004 0.000 0.239 8 L C 1.369 178.221 176.870 -0.030 0.000 1.325 8 L CA -0.173 54.656 54.840 -0.019 0.000 1.170 8 L CB -1.134 40.903 42.059 -0.037 0.000 1.538 8 L HN 1.045 nan 8.230 nan 0.000 0.452 9 T N -5.116 109.427 114.554 -0.019 0.000 3.332 9 T HA 0.355 4.703 4.350 -0.004 0.000 0.304 9 T C 1.118 175.815 174.700 -0.004 0.000 0.971 9 T CA 0.314 62.398 62.100 -0.027 0.000 0.954 9 T CB 1.009 69.853 68.868 -0.041 0.000 1.175 9 T HN 0.400 nan 8.240 nan 0.000 0.519 10 G N 1.730 110.539 108.800 0.014 0.000 2.234 10 G HA2 -0.257 3.701 3.960 -0.004 0.000 0.235 10 G HA3 -0.257 3.701 3.960 -0.004 0.000 0.235 10 G C 0.017 174.937 174.900 0.033 0.000 0.997 10 G CA 0.019 45.142 45.100 0.037 0.000 0.623 10 G HN 0.768 nan 8.290 nan 0.000 0.514 11 K N 1.379 121.794 120.400 0.025 0.000 2.451 11 K HA 0.425 4.743 4.320 -0.004 0.000 0.280 11 K C -0.506 176.104 176.600 0.017 0.000 1.020 11 K CA 0.755 57.058 56.287 0.027 0.000 1.008 11 K CB 0.215 32.730 32.500 0.024 0.000 0.917 11 K HN 0.074 nan 8.250 nan 0.000 0.478 12 T N 5.791 120.354 114.554 0.016 0.000 2.977 12 T HA 0.262 4.610 4.350 -0.004 0.000 0.346 12 T C -0.158 174.570 174.700 0.047 0.000 1.140 12 T CA -0.635 61.473 62.100 0.013 0.000 1.040 12 T CB -0.169 68.672 68.868 -0.046 0.000 1.046 12 T HN 0.564 nan 8.240 nan 0.000 0.494 13 I N 1.559 122.166 120.570 0.062 0.000 2.532 13 I HA 0.687 4.855 4.170 -0.004 0.000 0.292 13 I C 0.586 176.768 176.117 0.109 0.000 1.014 13 I CA -0.589 60.754 61.300 0.072 0.000 1.340 13 I CB 1.129 39.161 38.000 0.054 0.000 1.422 13 I HN 0.441 nan 8.210 nan 0.000 0.528 14 T N 4.401 119.018 114.554 0.105 0.000 2.922 14 T HA 0.692 5.040 4.350 -0.004 0.000 0.285 14 T C -0.607 174.131 174.700 0.063 0.000 1.005 14 T CA -0.723 61.447 62.100 0.117 0.000 1.061 14 T CB 1.690 70.626 68.868 0.114 0.000 1.007 14 T HN 0.696 nan 8.240 nan 0.000 0.502 15 L N 0.763 122.007 121.223 0.035 0.000 2.565 15 L HA 0.528 4.866 4.340 -0.004 0.000 0.261 15 L C -1.342 175.516 176.870 -0.020 0.000 0.932 15 L CA -0.359 54.488 54.840 0.011 0.000 0.878 15 L CB 2.192 44.263 42.059 0.020 0.000 1.333 15 L HN 0.894 nan 8.230 nan 0.000 0.409 16 E N 3.832 124.022 120.200 -0.016 0.000 2.199 16 E HA 0.825 5.173 4.350 -0.004 0.000 0.269 16 E C -1.054 175.533 176.600 -0.021 0.000 0.899 16 E CA -0.665 55.719 56.400 -0.027 0.000 0.772 16 E CB 2.517 32.205 29.700 -0.021 0.000 1.155 16 E HN 0.533 nan 8.360 nan 0.000 0.408 17 V N -0.873 119.024 119.914 -0.028 0.000 3.101 17 V HA 0.549 4.667 4.120 -0.004 0.000 0.311 17 V C -1.323 174.756 176.094 -0.026 0.000 1.536 17 V CA -1.077 61.210 62.300 -0.022 0.000 1.004 17 V CB 1.961 33.773 31.823 -0.017 0.000 1.040 17 V HN 0.474 nan 8.190 nan 0.000 0.480 18 E N 0.476 120.661 120.200 -0.024 0.000 2.292 18 E HA 0.433 4.780 4.350 -0.004 0.000 0.272 18 E C 0.698 177.280 176.600 -0.030 0.000 0.881 18 E CA 0.280 56.664 56.400 -0.027 0.000 0.754 18 E CB 2.187 31.873 29.700 -0.022 0.000 1.201 18 E HN 0.952 nan 8.360 nan 0.000 0.425 19 S N 1.920 117.598 115.700 -0.036 0.000 2.393 19 S HA -0.297 4.171 4.470 -0.004 0.000 0.235 19 S C 1.695 176.271 174.600 -0.040 0.000 1.061 19 S CA 2.387 60.562 58.200 -0.042 0.000 1.129 19 S CB -0.586 62.587 63.200 -0.045 0.000 1.011 19 S HN 0.491 nan 8.310 nan 0.000 0.436 20 S N 1.971 117.650 115.700 -0.035 0.000 2.423 20 S HA -0.136 4.332 4.470 -0.004 0.000 0.238 20 S C 0.377 174.960 174.600 -0.028 0.000 1.028 20 S CA 1.298 59.478 58.200 -0.033 0.000 1.000 20 S CB -1.207 61.977 63.200 -0.027 0.000 0.797 20 S HN 0.678 nan 8.310 nan 0.000 0.487 21 D N 2.935 123.321 120.400 -0.023 0.000 2.426 21 D HA 0.175 4.813 4.640 -0.004 0.000 0.261 21 D C 0.562 176.856 176.300 -0.010 0.000 1.245 21 D CA 0.518 54.509 54.000 -0.015 0.000 0.917 21 D CB 0.409 41.201 40.800 -0.012 0.000 1.123 21 D HN 0.408 nan 8.370 nan 0.000 0.508 22 T N 0.520 115.071 114.554 -0.006 0.000 2.828 22 T HA 0.137 4.485 4.350 -0.004 0.000 0.290 22 T C 1.783 176.496 174.700 0.023 0.000 1.019 22 T CA -0.914 61.186 62.100 -0.001 0.000 1.031 22 T CB 0.835 69.702 68.868 -0.002 0.000 1.001 22 T HN 0.215 nan 8.240 nan 0.000 0.531 23 I N -0.139 120.458 120.570 0.045 0.000 2.916 23 I HA -0.064 4.104 4.170 -0.004 0.000 0.267 23 I C 1.784 177.932 176.117 0.052 0.000 1.263 23 I CA 1.120 62.466 61.300 0.076 0.000 1.471 23 I CB -1.136 36.949 38.000 0.142 0.000 1.089 23 I HN 0.655 nan 8.210 nan 0.000 0.468 24 D N 1.287 121.708 120.400 0.035 0.000 2.271 24 D HA -0.134 4.504 4.640 -0.004 0.000 0.206 24 D C 1.867 178.180 176.300 0.021 0.000 0.967 24 D CA 0.730 54.746 54.000 0.026 0.000 0.867 24 D CB 0.083 40.894 40.800 0.019 0.000 0.960 24 D HN 0.167 nan 8.370 nan 0.000 0.509 25 N N -0.416 118.295 118.700 0.018 0.000 2.305 25 N HA -0.063 4.675 4.740 -0.004 0.000 0.179 25 N C 1.848 177.367 175.510 0.016 0.000 1.019 25 N CA 0.716 53.774 53.050 0.013 0.000 0.869 25 N CB -0.172 38.320 38.487 0.007 0.000 1.000 25 N HN -0.057 nan 8.380 nan 0.000 0.431 26 V N 1.507 121.433 119.914 0.020 0.000 2.231 26 V HA -0.280 3.838 4.120 -0.004 0.000 0.248 26 V C 2.078 178.186 176.094 0.024 0.000 1.054 26 V CA 1.894 64.208 62.300 0.022 0.000 1.015 26 V CB -0.435 31.406 31.823 0.030 0.000 0.638 26 V HN 0.392 nan 8.190 nan 0.000 0.444 27 K N 0.560 120.977 120.400 0.028 0.000 2.148 27 K HA -0.131 4.186 4.320 -0.004 0.000 0.204 27 K C 2.338 178.950 176.600 0.021 0.000 1.050 27 K CA 1.553 57.856 56.287 0.027 0.000 0.942 27 K CB -0.339 32.179 32.500 0.030 0.000 0.724 27 K HN 0.674 nan 8.250 nan 0.000 0.446 28 S N 1.543 117.254 115.700 0.019 0.000 2.355 28 S HA -0.167 4.301 4.470 -0.004 0.000 0.222 28 S C 1.823 176.432 174.600 0.014 0.000 1.031 28 S CA 0.923 59.132 58.200 0.015 0.000 0.993 28 S CB -0.201 63.007 63.200 0.013 0.000 0.859 28 S HN 0.173 nan 8.310 nan 0.000 0.453 29 K N 1.312 121.721 120.400 0.014 0.000 2.001 29 K HA -0.116 4.202 4.320 -0.004 0.000 0.223 29 K C 2.094 178.704 176.600 0.017 0.000 1.055 29 K CA 2.173 58.468 56.287 0.014 0.000 0.965 29 K CB -0.820 31.688 32.500 0.013 0.000 0.730 29 K HN 0.372 nan 8.250 nan 0.000 0.449 30 I N 1.187 121.769 120.570 0.019 0.000 2.103 30 I HA -0.450 3.718 4.170 -0.004 0.000 0.241 30 I C 2.846 178.975 176.117 0.019 0.000 1.036 30 I CA 1.780 63.093 61.300 0.021 0.000 1.300 30 I CB -0.549 37.465 38.000 0.024 0.000 1.010 30 I HN 0.431 nan 8.210 nan 0.000 0.406 31 Q N 0.488 120.298 119.800 0.016 0.000 2.308 31 Q HA -0.298 4.040 4.340 -0.004 0.000 0.209 31 Q C 1.195 177.203 176.000 0.013 0.000 0.985 31 Q CA 2.035 57.847 55.803 0.014 0.000 0.881 31 Q CB -0.153 28.592 28.738 0.012 0.000 0.917 31 Q HN 0.474 nan 8.270 nan 0.000 0.443 32 D N -0.333 120.075 120.400 0.014 0.000 2.349 32 D HA -0.030 4.608 4.640 -0.004 0.000 0.224 32 D C 0.446 176.755 176.300 0.015 0.000 1.029 32 D CA 0.644 54.652 54.000 0.014 0.000 0.879 32 D CB 0.275 41.083 40.800 0.012 0.000 0.906 32 D HN 0.460 nan 8.370 nan 0.000 0.528 33 K N -1.641 118.770 120.400 0.018 0.000 2.603 33 K HA 0.247 4.565 4.320 -0.004 0.000 0.202 33 K C 0.361 176.974 176.600 0.022 0.000 1.279 33 K CA -0.270 56.029 56.287 0.021 0.000 1.056 33 K CB 0.574 33.088 32.500 0.023 0.000 1.062 33 K HN -0.189 nan 8.250 nan 0.000 0.606 34 E N 0.622 120.834 120.200 0.019 0.000 2.862 34 E HA 0.141 4.489 4.350 -0.004 0.000 0.204 34 E C 0.584 177.191 176.600 0.012 0.000 0.966 34 E CA 0.289 56.700 56.400 0.018 0.000 1.257 34 E CB 1.421 31.133 29.700 0.019 0.000 1.053 34 E HN 0.424 nan 8.360 nan 0.000 0.487 35 G N 2.014 110.821 108.800 0.011 0.000 2.396 35 G HA2 -0.335 3.623 3.960 -0.004 0.000 0.242 35 G HA3 -0.335 3.623 3.960 -0.004 0.000 0.242 35 G C 0.530 175.432 174.900 0.005 0.000 1.069 35 G CA 0.389 45.493 45.100 0.007 0.000 0.633 35 G HN 0.291 nan 8.290 nan 0.000 0.517 36 I N 3.779 124.352 120.570 0.005 0.000 2.581 36 I HA 0.264 4.432 4.170 -0.004 0.000 0.285 36 I C -1.826 174.295 176.117 0.007 0.000 1.129 36 I CA -1.696 59.607 61.300 0.004 0.000 1.397 36 I CB 0.719 38.721 38.000 0.004 0.000 1.399 36 I HN -0.013 nan 8.210 nan 0.000 0.537 37 P HA 0.109 nan 4.420 nan 0.000 0.272 37 P C -2.057 175.249 177.300 0.009 0.000 1.223 37 P CA -1.352 61.753 63.100 0.007 0.000 0.784 37 P CB 0.096 31.799 31.700 0.006 0.000 0.923 38 P HA -0.121 nan 4.420 nan 0.000 0.229 38 P C 1.013 178.321 177.300 0.014 0.000 1.160 38 P CA 0.927 64.036 63.100 0.015 0.000 0.777 38 P CB -0.052 31.658 31.700 0.017 0.000 0.814 39 D N 0.772 121.179 120.400 0.012 0.000 2.127 39 D HA -0.232 4.405 4.640 -0.004 0.000 0.190 39 D C 1.812 178.118 176.300 0.009 0.000 1.000 39 D CA 1.469 55.475 54.000 0.010 0.000 0.839 39 D CB -0.547 40.257 40.800 0.008 0.000 0.955 39 D HN 0.119 nan 8.370 nan 0.000 0.446 40 Q N -0.581 119.223 119.800 0.007 0.000 2.541 40 Q HA -0.052 4.285 4.340 -0.004 0.000 0.215 40 Q C 0.066 176.071 176.000 0.007 0.000 0.977 40 Q CA 0.465 56.270 55.803 0.004 0.000 0.934 40 Q CB 0.054 28.793 28.738 0.001 0.000 0.988 40 Q HN 0.561 nan 8.270 nan 0.000 0.521 41 Q N 0.798 120.605 119.800 0.011 0.000 2.271 41 Q HA 0.433 4.771 4.340 -0.004 0.000 0.258 41 Q C -0.701 175.310 176.000 0.018 0.000 0.936 41 Q CA -0.320 55.492 55.803 0.015 0.000 0.909 41 Q CB 1.820 30.569 28.738 0.019 0.000 1.253 41 Q HN 0.015 nan 8.270 nan 0.000 0.440 42 R N 3.130 123.641 120.500 0.018 0.000 2.534 42 R HA 0.506 4.844 4.340 -0.004 0.000 0.301 42 R C -1.433 174.883 176.300 0.027 0.000 0.961 42 R CA -0.448 55.664 56.100 0.019 0.000 0.871 42 R CB 0.997 31.305 30.300 0.013 0.000 1.170 42 R HN 0.598 nan 8.270 nan 0.000 0.446 43 L N 4.899 126.140 121.223 0.030 0.000 2.334 43 L HA 0.574 4.912 4.340 -0.004 0.000 0.275 43 L C -0.435 176.450 176.870 0.025 0.000 1.036 43 L CA -0.951 53.916 54.840 0.045 0.000 0.807 43 L CB 1.715 43.806 42.059 0.054 0.000 1.231 43 L HN 0.537 nan 8.230 nan 0.000 0.438 44 I N 2.401 123.001 120.570 0.051 0.000 2.534 44 I HA 0.302 4.470 4.170 -0.004 0.000 0.288 44 I C -1.070 175.108 176.117 0.101 0.000 1.077 44 I CA -0.292 61.017 61.300 0.014 0.000 1.051 44 I CB 2.083 40.055 38.000 -0.047 0.000 1.234 44 I HN 0.395 nan 8.210 nan 0.000 0.425 45 F N 4.922 124.829 119.950 -0.071 0.000 2.508 45 F HA 0.673 5.198 4.527 -0.004 0.000 0.325 45 F C 1.002 176.776 175.800 -0.044 0.000 1.090 45 F CA -0.160 57.834 58.000 -0.011 0.000 0.945 45 F CB 1.871 40.853 39.000 -0.029 0.000 1.156 45 F HN 0.697 nan 8.300 nan 0.000 0.463 46 A N 3.890 126.488 122.820 -0.371 0.000 2.596 46 A HA -0.016 4.302 4.320 -0.004 0.000 0.300 46 A C 1.654 179.205 177.584 -0.054 0.000 1.495 46 A CA 1.473 53.430 52.037 -0.133 0.000 0.769 46 A CB -2.235 16.863 19.000 0.162 0.000 1.047 46 A HN 2.547 nan 8.150 nan 0.000 0.436 47 G N -1.338 107.392 108.800 -0.116 0.000 2.413 47 G HA2 -0.406 3.552 3.960 -0.004 0.000 0.259 47 G HA3 -0.406 3.552 3.960 -0.004 0.000 0.259 47 G C 0.388 175.253 174.900 -0.059 0.000 1.003 47 G CA 1.450 46.495 45.100 -0.092 0.000 0.629 47 G HN 1.174 nan 8.290 nan 0.000 0.548 48 K N 1.459 121.835 120.400 -0.040 0.000 2.378 48 K HA 0.265 4.583 4.320 -0.004 0.000 0.288 48 K C 0.763 177.289 176.600 -0.123 0.000 1.057 48 K CA -0.176 56.069 56.287 -0.069 0.000 0.971 48 K CB 0.554 33.006 32.500 -0.081 0.000 0.975 48 K HN 0.406 nan 8.250 nan 0.000 0.475 49 Q N 3.071 122.816 119.800 -0.092 0.000 2.300 49 Q HA 0.001 4.339 4.340 -0.004 0.000 0.280 49 Q C -0.525 175.370 176.000 -0.175 0.000 1.033 49 Q CA -0.268 55.481 55.803 -0.089 0.000 0.903 49 Q CB 0.558 29.274 28.738 -0.035 0.000 1.195 49 Q HN 0.316 nan 8.270 nan 0.000 0.386 50 L N 3.033 124.130 121.223 -0.210 0.000 2.439 50 L HA 0.249 4.587 4.340 -0.004 0.000 0.261 50 L C 0.228 177.142 176.870 0.074 0.000 1.153 50 L CA 0.605 55.296 54.840 -0.248 0.000 0.808 50 L CB 1.021 42.977 42.059 -0.172 0.000 1.126 50 L HN 0.639 nan 8.230 nan 0.000 0.460 51 E N -0.334 120.037 120.200 0.284 0.000 2.277 51 E HA 0.201 4.549 4.350 -0.004 0.000 0.266 51 E C -0.454 176.235 176.600 0.149 0.000 0.901 51 E CA -0.633 55.876 56.400 0.181 0.000 0.782 51 E CB 1.435 31.235 29.700 0.167 0.000 1.228 51 E HN 0.549 nan 8.360 nan 0.000 0.424 52 D N 1.989 122.441 120.400 0.087 0.000 2.378 52 D HA -0.011 4.627 4.640 -0.004 0.000 0.222 52 D C 1.196 177.521 176.300 0.042 0.000 0.980 52 D CA 0.817 54.854 54.000 0.061 0.000 0.907 52 D CB 0.190 41.015 40.800 0.042 0.000 0.899 52 D HN 0.565 nan 8.370 nan 0.000 0.527 53 G N -0.724 108.099 108.800 0.037 0.000 2.673 53 G HA2 -0.037 3.921 3.960 -0.004 0.000 0.208 53 G HA3 -0.037 3.921 3.960 -0.004 0.000 0.208 53 G C 1.122 176.006 174.900 -0.027 0.000 1.128 53 G CA -0.243 44.861 45.100 0.007 0.000 0.805 53 G HN -0.003 nan 8.290 nan 0.000 0.526 54 R N 0.785 121.259 120.500 -0.044 0.000 2.840 54 R HA 0.361 4.698 4.340 -0.004 0.000 0.282 54 R C 0.385 176.568 176.300 -0.194 0.000 1.133 54 R CA 0.176 56.164 56.100 -0.186 0.000 1.208 54 R CB -0.116 29.921 30.300 -0.438 0.000 1.160 54 R HN 0.300 nan 8.270 nan 0.000 0.576 55 T N -2.282 112.092 114.554 -0.300 0.000 2.829 55 T HA 0.332 4.680 4.350 -0.004 0.000 0.280 55 T C 1.718 176.300 174.700 -0.197 0.000 0.999 55 T CA -0.857 61.131 62.100 -0.188 0.000 0.983 55 T CB 0.920 69.701 68.868 -0.144 0.000 0.968 55 T HN 0.402 nan 8.240 nan 0.000 0.446 56 L N 2.235 123.413 121.223 -0.076 0.000 2.103 56 L HA -0.197 4.141 4.340 -0.004 0.000 0.215 56 L C 3.010 179.842 176.870 -0.063 0.000 1.080 56 L CA 2.038 56.862 54.840 -0.027 0.000 0.764 56 L CB -0.852 41.192 42.059 -0.025 0.000 0.890 56 L HN 0.937 nan 8.230 nan 0.000 0.435 57 S N -1.557 114.091 115.700 -0.087 0.000 2.414 57 S HA -0.173 4.295 4.470 -0.004 0.000 0.227 57 S C 1.538 176.079 174.600 -0.099 0.000 1.022 57 S CA 0.822 58.973 58.200 -0.081 0.000 0.958 57 S CB -0.278 62.882 63.200 -0.067 0.000 0.797 57 S HN 0.411 nan 8.310 nan 0.000 0.493 58 D N 1.569 121.869 120.400 -0.166 0.000 2.160 58 D HA -0.240 4.397 4.640 -0.004 0.000 0.189 58 D C 1.084 177.279 176.300 -0.176 0.000 1.003 58 D CA 1.736 55.592 54.000 -0.239 0.000 0.846 58 D CB -0.617 39.903 40.800 -0.466 0.000 0.949 58 D HN 0.689 nan 8.370 nan 0.000 0.446 59 Y N 0.108 120.371 120.300 -0.061 0.000 2.488 59 Y HA 0.070 4.618 4.550 -0.004 0.000 0.319 59 Y C 1.222 177.033 175.900 -0.148 0.000 1.212 59 Y CA 0.254 58.305 58.100 -0.082 0.000 1.273 59 Y CB -0.753 37.651 38.460 -0.092 0.000 1.074 59 Y HN 0.145 nan 8.280 nan 0.000 0.503 60 N N 0.531 119.224 118.700 -0.012 0.000 2.778 60 N HA -0.248 4.490 4.740 -0.004 0.000 0.249 60 N C -0.400 175.036 175.510 -0.124 0.000 1.069 60 N CA -0.102 52.917 53.050 -0.051 0.000 0.831 60 N CB -0.862 37.619 38.487 -0.010 0.000 1.142 60 N HN 0.317 nan 8.380 nan 0.000 0.573 61 I N 1.299 121.758 120.570 -0.185 0.000 2.683 61 I HA -0.040 4.128 4.170 -0.004 0.000 0.286 61 I C 0.953 176.983 176.117 -0.145 0.000 1.175 61 I CA 0.840 61.980 61.300 -0.267 0.000 1.429 61 I CB 0.587 38.424 38.000 -0.271 0.000 1.371 61 I HN 0.227 nan 8.210 nan 0.000 0.569 62 Q N 4.732 124.459 119.800 -0.122 0.000 2.962 62 Q HA 0.409 4.746 4.340 -0.004 0.000 0.282 62 Q C -0.626 175.331 176.000 -0.073 0.000 1.058 62 Q CA -1.110 54.649 55.803 -0.072 0.000 0.854 62 Q CB 2.110 30.825 28.738 -0.040 0.000 1.441 62 Q HN 0.566 nan 8.270 nan 0.000 0.497 63 K N 0.005 120.367 120.400 -0.063 0.000 2.202 63 K HA 0.213 4.531 4.320 -0.004 0.000 0.264 63 K C -0.529 176.011 176.600 -0.099 0.000 1.010 63 K CA -0.191 56.044 56.287 -0.087 0.000 0.940 63 K CB 0.784 33.241 32.500 -0.073 0.000 0.983 63 K HN 0.610 nan 8.250 nan 0.000 0.475 64 E N -0.725 119.358 120.200 -0.196 0.000 3.413 64 E HA -0.191 4.157 4.350 -0.004 0.000 0.300 64 E C -0.836 175.673 176.600 -0.153 0.000 0.891 64 E CA 0.782 57.023 56.400 -0.267 0.000 1.050 64 E CB -1.410 28.235 29.700 -0.091 0.000 1.534 64 E HN 0.727 nan 8.360 nan 0.000 0.436 65 S N -0.181 115.464 115.700 -0.092 0.000 2.634 65 S HA 0.448 4.916 4.470 -0.004 0.000 0.261 65 S C 0.335 175.029 174.600 0.157 0.000 1.271 65 S CA -0.376 57.884 58.200 0.099 0.000 0.985 65 S CB 1.470 64.748 63.200 0.130 0.000 0.968 65 S HN 0.131 nan 8.310 nan 0.000 0.568 66 T N 2.156 116.882 114.554 0.286 0.000 2.864 66 T HA 0.439 4.787 4.350 -0.004 0.000 0.299 66 T C -0.504 174.271 174.700 0.126 0.000 1.011 66 T CA -0.476 61.746 62.100 0.203 0.000 0.975 66 T CB 0.080 69.018 68.868 0.116 0.000 0.962 66 T HN 0.341 nan 8.240 nan 0.000 0.448 67 L N 3.477 124.770 121.223 0.116 0.000 2.325 67 L HA 0.537 4.875 4.340 -0.004 0.000 0.279 67 L C 0.432 177.248 176.870 -0.091 0.000 1.054 67 L CA -1.138 53.774 54.840 0.121 0.000 0.804 67 L CB 0.725 42.884 42.059 0.168 0.000 1.200 67 L HN 0.524 nan 8.230 nan 0.000 0.436 68 H N 3.251 122.318 119.070 -0.006 0.000 2.517 68 H HA 0.364 4.917 4.556 -0.004 0.000 0.317 68 H C -0.684 174.634 175.328 -0.017 0.000 1.080 68 H CA -0.636 55.379 56.048 -0.055 0.000 1.301 68 H CB 2.541 32.233 29.762 -0.116 0.000 1.425 68 H HN 0.325 nan 8.280 nan 0.000 0.471 69 L N 4.059 125.328 121.223 0.077 0.000 2.317 69 L HA 0.446 4.784 4.340 -0.004 0.000 0.281 69 L C -1.043 175.850 176.870 0.039 0.000 1.024 69 L CA -0.481 54.391 54.840 0.052 0.000 0.810 69 L CB 1.368 43.447 42.059 0.035 0.000 1.240 69 L HN 0.291 nan 8.230 nan 0.000 0.427 70 V N 4.744 124.675 119.914 0.029 0.000 2.994 70 V HA 0.525 4.642 4.120 -0.004 0.000 0.318 70 V C -0.633 175.465 176.094 0.007 0.000 1.085 70 V CA -0.729 61.581 62.300 0.015 0.000 0.998 70 V CB 2.036 33.866 31.823 0.012 0.000 1.063 70 V HN 0.604 nan 8.190 nan 0.000 0.447 71 L N 2.913 124.135 121.223 -0.002 0.000 2.305 71 L HA 0.574 4.912 4.340 -0.004 0.000 0.284 71 L C 0.026 176.893 176.870 -0.004 0.000 1.013 71 L CA 0.049 54.886 54.840 -0.005 0.000 0.819 71 L CB 1.141 43.191 42.059 -0.015 0.000 1.227 71 L HN 0.536 nan 8.230 nan 0.000 0.417 72 R N 3.484 123.983 120.500 -0.001 0.000 2.272 72 R HA 0.556 4.894 4.340 -0.004 0.000 0.323 72 R C -1.302 174.997 176.300 -0.002 0.000 1.002 72 R CA -0.741 55.359 56.100 0.000 0.000 0.900 72 R CB 0.495 30.797 30.300 0.004 0.000 1.151 72 R HN 0.409 nan 8.270 nan 0.000 0.507 73 L N 4.141 125.361 121.223 -0.004 0.000 2.319 73 L HA 0.330 4.668 4.340 -0.004 0.000 0.280 73 L C 0.683 177.550 176.870 -0.004 0.000 1.099 73 L CA 0.163 54.999 54.840 -0.006 0.000 0.828 73 L CB 1.014 43.067 42.059 -0.010 0.000 1.150 73 L HN 0.486 nan 8.230 nan 0.000 0.442 74 R N 2.270 122.768 120.500 -0.003 0.000 2.893 74 R HA 0.546 4.884 4.340 -0.004 0.000 0.243 74 R C -0.013 176.285 176.300 -0.004 0.000 1.481 74 R CA 0.101 56.200 56.100 -0.002 0.000 1.250 74 R CB -0.161 30.139 30.300 -0.001 0.000 1.213 74 R HN 0.873 nan 8.270 nan 0.000 0.609 80 T N 2.455 117.005 114.554 -0.006 0.000 2.963 80 T HA 0.576 4.924 4.350 -0.004 0.000 0.328 80 T C 0.244 174.921 174.700 -0.038 0.000 1.048 80 T CA -0.337 61.759 62.100 -0.005 0.000 1.033 80 T CB 0.872 69.738 68.868 -0.004 0.000 1.010 80 T HN -0.032 nan 8.240 nan 0.000 0.469 81 I N 2.956 123.502 120.570 -0.039 0.000 2.396 81 I HA 0.345 4.513 4.170 -0.004 0.000 0.289 81 I C 0.507 176.532 176.117 -0.153 0.000 1.056 81 I CA -0.214 61.008 61.300 -0.131 0.000 1.365 81 I CB 0.594 38.538 38.000 -0.094 0.000 1.407 81 I HN 0.267 nan 8.210 nan 0.000 0.509 82 K N 6.596 126.824 120.400 -0.286 0.000 2.345 82 K HA 0.592 4.910 4.320 -0.004 0.000 0.255 82 K C -1.629 174.742 176.600 -0.382 0.000 0.934 82 K CA -0.608 55.569 56.287 -0.182 0.000 0.801 82 K CB 1.316 33.771 32.500 -0.074 0.000 1.137 82 K HN 0.310 nan 8.250 nan 0.000 0.424 83 F N 2.826 122.800 119.950 0.041 0.000 2.493 83 F HA 0.463 4.989 4.527 -0.002 0.000 0.329 83 F C -0.371 175.455 175.800 0.043 0.000 1.126 83 F CA -0.856 57.174 58.000 0.050 0.000 0.937 83 F CB 1.943 40.972 39.000 0.048 0.000 1.146 83 F HN 0.017 nan 8.300 nan 0.000 0.442 84 V N 2.231 122.263 119.914 0.196 0.000 2.789 84 V HA 0.903 5.021 4.120 -0.004 0.000 0.311 84 V C -0.874 175.290 176.094 0.116 0.000 1.073 84 V CA -0.933 61.444 62.300 0.128 0.000 0.921 84 V CB 2.039 33.908 31.823 0.076 0.000 1.009 84 V HN 0.893 nan 8.190 nan 0.000 0.426 85 A N 2.667 125.540 122.820 0.088 0.000 2.381 85 A HA 0.811 5.129 4.320 -0.004 0.000 0.299 85 A C -1.436 176.178 177.584 0.049 0.000 1.049 85 A CA -0.403 51.676 52.037 0.071 0.000 0.715 85 A CB 1.496 20.537 19.000 0.068 0.000 1.222 85 A HN 0.774 nan 8.150 nan 0.000 0.428 86 D N 1.681 122.106 120.400 0.042 0.000 2.891 86 D HA 0.600 5.238 4.640 -0.004 0.000 0.224 86 D C -0.022 176.294 176.300 0.027 0.000 1.321 86 D CA 0.626 54.645 54.000 0.032 0.000 0.929 86 D CB 1.831 42.650 40.800 0.032 0.000 1.551 86 D HN 0.923 nan 8.370 nan 0.000 0.574 87 G N 2.943 111.757 108.800 0.022 0.000 2.694 87 G HA2 0.189 4.147 3.960 -0.004 0.000 0.246 87 G HA3 0.189 4.147 3.960 -0.004 0.000 0.246 87 G C -0.049 174.860 174.900 0.016 0.000 1.205 87 G CA -0.166 44.946 45.100 0.020 0.000 0.891 87 G HN 0.378 nan 8.290 nan 0.000 0.515 88 D N 0.078 120.486 120.400 0.013 0.000 2.091 88 D HA -0.027 4.611 4.640 -0.004 0.000 0.199 88 D C 2.428 178.733 176.300 0.009 0.000 0.980 88 D CA 1.655 55.662 54.000 0.011 0.000 0.831 88 D CB -0.078 40.727 40.800 0.009 0.000 0.987 88 D HN 0.423 nan 8.370 nan 0.000 0.460 89 I N -2.811 117.764 120.570 0.009 0.000 2.716 89 I HA 0.323 4.490 4.170 -0.004 0.000 0.259 89 I C 1.190 177.313 176.117 0.009 0.000 1.172 89 I CA 0.631 61.935 61.300 0.007 0.000 1.478 89 I CB 0.093 38.097 38.000 0.006 0.000 1.104 89 I HN 0.088 nan 8.210 nan 0.000 0.439 90 G N 0.590 109.397 108.800 0.011 0.000 2.441 90 G HA2 0.433 4.391 3.960 -0.004 0.000 0.225 90 G HA3 0.433 4.391 3.960 -0.004 0.000 0.225 90 G C -1.307 173.603 174.900 0.017 0.000 1.200 90 G CA 0.072 45.179 45.100 0.013 0.000 0.947 90 G HN 0.628 nan 8.290 nan 0.000 0.484 91 S N -1.336 114.375 115.700 0.019 0.000 2.537 91 S HA 0.795 5.263 4.470 -0.004 0.000 0.271 91 S C -0.385 174.232 174.600 0.028 0.000 1.148 91 S CA 0.437 58.651 58.200 0.025 0.000 0.868 91 S CB 1.487 64.702 63.200 0.024 0.000 1.115 91 S HN 2.197 nan 8.310 nan 0.000 0.461 92 G N 0.096 108.918 108.800 0.037 0.000 2.498 92 G HA2 0.741 4.699 3.960 -0.004 0.000 0.312 92 G HA3 0.741 4.699 3.960 -0.004 0.000 0.312 92 G C -1.015 173.920 174.900 0.058 0.000 1.230 92 G CA -0.614 44.511 45.100 0.042 0.000 0.968 92 G HN 1.544 nan 8.290 nan 0.000 0.481 93 S N -0.131 115.606 115.700 0.062 0.000 2.652 93 S HA 0.523 4.990 4.470 -0.004 0.000 0.273 93 S C -1.244 173.413 174.600 0.095 0.000 1.172 93 S CA -0.564 57.687 58.200 0.085 0.000 1.009 93 S CB 1.251 64.490 63.200 0.065 0.000 1.094 93 S HN 0.824 nan 8.310 nan 0.000 0.471 94 V N 5.878 125.883 119.914 0.151 0.000 2.495 94 V HA 0.626 4.744 4.120 -0.004 0.000 0.298 94 V C -0.364 175.872 176.094 0.237 0.000 1.031 94 V CA -0.605 61.788 62.300 0.156 0.000 0.871 94 V CB 1.515 33.400 31.823 0.102 0.000 0.988 94 V HN 0.898 nan 8.190 nan 0.000 0.432 95 I N 6.026 126.697 120.570 0.168 0.000 2.418 95 I HA 0.579 4.746 4.170 -0.004 0.000 0.287 95 I C -0.411 175.802 176.117 0.160 0.000 1.008 95 I CA -0.468 60.923 61.300 0.152 0.000 1.104 95 I CB 1.617 39.670 38.000 0.088 0.000 1.264 95 I HN 0.658 nan 8.210 nan 0.000 0.438 96 I N 3.787 124.469 120.570 0.187 0.000 2.785 96 I HA 0.658 4.826 4.170 -0.004 0.000 0.302 96 I C -1.301 174.895 176.117 0.132 0.000 1.069 96 I CA -0.772 60.636 61.300 0.179 0.000 1.045 96 I CB 2.250 40.387 38.000 0.229 0.000 1.236 96 I HN 0.325 nan 8.210 nan 0.000 0.429 97 K N 3.623 124.114 120.400 0.152 0.000 2.426 97 K HA 0.525 4.842 4.320 -0.004 0.000 0.251 97 K C -2.834 173.852 176.600 0.143 0.000 0.941 97 K CA -1.702 54.660 56.287 0.126 0.000 0.808 97 K CB 2.221 34.796 32.500 0.125 0.000 1.265 97 K HN 0.469 nan 8.250 nan 0.000 0.432 98 P HA 0.125 nan 4.420 nan 0.000 0.271 98 P C -0.864 176.495 177.300 0.098 0.000 1.233 98 P CA 0.028 63.131 63.100 0.004 0.000 0.764 98 P CB -0.016 31.678 31.700 -0.010 0.000 0.825 99 F N 1.747 121.702 119.950 0.009 0.000 2.692 99 F HA 0.736 5.260 4.527 -0.005 0.000 0.320 99 F C -1.644 174.157 175.800 0.001 0.000 1.123 99 F CA -1.596 56.406 58.000 0.003 0.000 0.961 99 F CB 0.825 39.827 39.000 0.004 0.000 1.383 99 F HN 0.014 nan 8.300 nan 0.000 0.483 100 V N 1.486 121.629 119.914 0.383 0.000 2.487 100 V HA 0.322 4.439 4.120 -0.004 0.000 0.298 100 V C -1.050 175.290 176.094 0.409 0.000 1.028 100 V CA -0.513 61.933 62.300 0.244 0.000 0.860 100 V CB 1.198 33.076 31.823 0.092 0.000 0.991 100 V HN 0.813 nan 8.190 nan 0.000 0.427 101 D N 3.465 124.101 120.400 0.393 0.000 2.341 101 D HA 0.338 4.976 4.640 -0.004 0.000 0.245 101 D C 0.736 177.056 176.300 0.033 0.000 1.106 101 D CA -0.249 53.901 54.000 0.251 0.000 0.905 101 D CB 1.214 42.194 40.800 0.300 0.000 1.202 101 D HN 0.315 nan 8.370 nan 0.000 0.426 102 M N 1.697 121.277 119.600 -0.034 0.000 2.556 102 M HA 0.066 4.544 4.480 -0.004 0.000 0.264 102 M C 1.645 177.807 176.300 -0.229 0.000 1.163 102 M CA 0.765 55.990 55.300 -0.126 0.000 1.186 102 M CB -0.886 31.664 32.600 -0.084 0.000 1.321 102 M HN 0.412 nan 8.290 nan 0.000 0.485 103 E N 0.027 120.143 120.200 -0.140 0.000 2.047 103 E HA -0.072 4.276 4.350 -0.004 0.000 0.191 103 E C 0.783 177.292 176.600 -0.153 0.000 0.987 103 E CA 1.051 57.376 56.400 -0.125 0.000 0.799 103 E CB 0.209 29.892 29.700 -0.029 0.000 0.752 103 E HN 0.264 nan 8.360 nan 0.000 0.449 104 H N -1.372 117.601 119.070 -0.161 0.000 2.651 104 H HA 0.175 4.730 4.556 -0.001 0.000 0.252 104 H C -2.274 173.074 175.328 0.033 0.000 1.365 104 H CA -1.818 54.219 56.048 -0.018 0.000 1.539 104 H CB 1.102 30.927 29.762 0.106 0.000 1.621 104 H HN -0.013 nan 8.280 nan 0.000 0.526 105 P HA -0.173 nan 4.420 nan 0.000 0.219 105 P C 1.340 178.718 177.300 0.130 0.000 1.144 105 P CA 0.982 64.107 63.100 0.041 0.000 0.806 105 P CB 0.410 32.111 31.700 0.002 0.000 0.771 106 E N -1.635 118.678 120.200 0.187 0.000 2.455 106 E HA -0.123 4.225 4.350 -0.004 0.000 0.202 106 E C 1.667 178.381 176.600 0.189 0.000 1.045 106 E CA 1.014 57.530 56.400 0.194 0.000 0.872 106 E CB -0.934 28.939 29.700 0.288 0.000 0.792 106 E HN 0.208 nan 8.360 nan 0.000 0.542 107 T N -0.066 114.624 114.554 0.227 0.000 3.107 107 T HA 0.044 4.392 4.350 -0.004 0.000 0.249 107 T C 0.545 175.245 174.700 0.000 0.000 1.096 107 T CA -0.058 62.133 62.100 0.153 0.000 1.012 107 T CB 0.131 69.130 68.868 0.219 0.000 0.977 107 T HN -0.034 nan 8.240 nan 0.000 0.527 108 S N 1.414 117.054 115.700 -0.101 0.000 2.568 108 S HA 0.311 4.779 4.470 -0.004 0.000 0.282 108 S C -0.245 174.051 174.600 -0.506 0.000 1.338 108 S CA -0.358 57.560 58.200 -0.470 0.000 1.045 108 S CB 0.512 63.566 63.200 -0.243 0.000 0.873 108 S HN 0.237 nan 8.310 nan 0.000 0.516 109 I N 2.690 122.792 120.570 -0.779 0.000 2.307 109 I HA 0.291 4.458 4.170 -0.004 0.000 0.289 109 I C 0.284 176.243 176.117 -0.265 0.000 1.021 109 I CA 0.065 61.115 61.300 -0.418 0.000 1.224 109 I CB 0.869 38.648 38.000 -0.368 0.000 1.376 109 I HN 0.451 nan 8.210 nan 0.000 0.470 110 K N 5.404 125.706 120.400 -0.164 0.000 2.098 110 K HA 0.774 5.092 4.320 -0.004 0.000 0.261 110 K C -1.306 175.243 176.600 -0.086 0.000 0.987 110 K CA -0.725 55.496 56.287 -0.111 0.000 0.916 110 K CB 1.433 33.880 32.500 -0.089 0.000 1.039 110 K HN 0.346 nan 8.250 nan 0.000 0.455 111 L N 2.165 123.348 121.223 -0.067 0.000 2.588 111 L HA 0.294 4.632 4.340 -0.004 0.000 0.263 111 L C -1.891 174.950 176.870 -0.048 0.000 0.935 111 L CA -0.301 54.505 54.840 -0.057 0.000 0.891 111 L CB 1.931 43.962 42.059 -0.047 0.000 1.318 111 L HN 0.616 nan 8.230 nan 0.000 0.409 112 E N 5.681 125.851 120.200 -0.051 0.000 2.199 112 E HA 0.409 4.757 4.350 -0.004 0.000 0.265 112 E C -1.141 175.432 176.600 -0.045 0.000 0.882 112 E CA -0.693 55.682 56.400 -0.043 0.000 0.759 112 E CB 2.519 32.194 29.700 -0.042 0.000 1.148 112 E HN 0.748 nan 8.360 nan 0.000 0.412 113 M N 2.982 122.560 119.600 -0.037 0.000 2.181 113 M HA 0.226 4.704 4.480 -0.004 0.000 0.323 113 M C -0.779 175.502 176.300 -0.031 0.000 1.004 113 M CA -0.391 54.886 55.300 -0.037 0.000 0.941 113 M CB 1.183 33.762 32.600 -0.035 0.000 1.579 113 M HN 0.280 nan 8.290 nan 0.000 0.427 114 D N 2.367 122.748 120.400 -0.031 0.000 2.323 114 D HA 0.144 4.782 4.640 -0.004 0.000 0.218 114 D C -0.159 176.128 176.300 -0.022 0.000 0.973 114 D CA 1.050 55.035 54.000 -0.025 0.000 0.890 114 D CB 0.601 41.386 40.800 -0.025 0.000 1.011 114 D HN 0.582 nan 8.370 nan 0.000 0.499 115 Q N 0.036 119.822 119.800 -0.024 0.000 2.416 115 Q HA 0.342 4.680 4.340 -0.004 0.000 0.281 115 Q C -2.559 173.424 176.000 -0.027 0.000 1.067 115 Q CA -1.824 53.965 55.803 -0.022 0.000 0.809 115 Q CB 3.115 31.842 28.738 -0.019 0.000 1.418 115 Q HN -0.032 nan 8.270 nan 0.000 0.411 116 P HA 0.005 nan 4.420 nan 0.000 0.266 116 P C -0.701 176.579 177.300 -0.032 0.000 1.195 116 P CA 0.116 63.198 63.100 -0.031 0.000 0.768 116 P CB 0.453 32.138 31.700 -0.026 0.000 0.838 117 V N -1.021 118.870 119.914 -0.039 0.000 2.735 117 V HA 0.666 4.784 4.120 -0.004 0.000 0.310 117 V C -0.670 175.400 176.094 -0.040 0.000 1.061 117 V CA -0.756 61.523 62.300 -0.035 0.000 0.913 117 V CB 2.382 34.186 31.823 -0.031 0.000 1.005 117 V HN 0.519 nan 8.190 nan 0.000 0.428 118 D N 3.673 124.051 120.400 -0.037 0.000 2.330 118 D HA 0.543 5.180 4.640 -0.004 0.000 0.249 118 D C -1.255 175.008 176.300 -0.060 0.000 1.306 118 D CA -0.034 53.940 54.000 -0.043 0.000 0.956 118 D CB 1.039 41.817 40.800 -0.037 0.000 1.261 118 D HN 0.695 nan 8.370 nan 0.000 0.544 119 L N 1.275 122.460 121.223 -0.063 0.000 2.371 119 L HA 0.609 4.947 4.340 -0.004 0.000 0.262 119 L C 0.002 176.733 176.870 -0.232 0.000 1.006 119 L CA -0.636 54.096 54.840 -0.180 0.000 0.818 119 L CB 2.614 44.546 42.059 -0.213 0.000 1.354 119 L HN 0.077 nan 8.230 nan 0.000 0.415 120 T N 1.019 115.301 114.554 -0.454 0.000 2.863 120 T HA 0.739 5.087 4.350 -0.004 0.000 0.285 120 T C -1.102 173.275 174.700 -0.538 0.000 1.009 120 T CA -0.415 61.505 62.100 -0.300 0.000 0.989 120 T CB 1.175 69.956 68.868 -0.146 0.000 1.004 120 T HN 0.140 nan 8.240 nan 0.000 0.455 121 F N 0.397 120.380 119.950 0.055 0.000 2.588 121 F HA 0.595 5.120 4.527 -0.003 0.000 0.310 121 F C 0.924 176.781 175.800 0.096 0.000 1.082 121 F CA -1.085 56.956 58.000 0.069 0.000 0.929 121 F CB 1.567 40.634 39.000 0.112 0.000 1.254 121 F HN 0.726 nan 8.300 nan 0.000 0.455 122 G N 0.488 109.484 108.800 0.327 0.000 2.380 122 G HA2 0.368 4.325 3.960 -0.004 0.000 0.242 122 G HA3 0.368 4.325 3.960 -0.004 0.000 0.242 122 G C 0.570 175.623 174.900 0.255 0.000 1.298 122 G CA 0.177 45.465 45.100 0.313 0.000 0.878 122 G HN 0.951 nan 8.290 nan 0.000 0.542 123 A N 2.388 125.277 122.820 0.115 0.000 1.975 123 A HA 0.037 4.355 4.320 -0.004 0.000 0.215 123 A C 2.229 179.785 177.584 -0.047 0.000 1.170 123 A CA 1.597 53.659 52.037 0.042 0.000 0.656 123 A CB -0.210 18.805 19.000 0.025 0.000 0.821 123 A HN 0.792 nan 8.150 nan 0.000 0.449 124 K N -1.377 118.945 120.400 -0.130 0.000 2.152 124 K HA -0.186 4.132 4.320 -0.004 0.000 0.206 124 K C 1.499 177.899 176.600 -0.332 0.000 1.048 124 K CA 1.906 58.029 56.287 -0.272 0.000 0.933 124 K CB -0.626 31.635 32.500 -0.399 0.000 0.721 124 K HN 0.424 nan 8.250 nan 0.000 0.447 125 Y N 1.112 121.383 120.300 -0.048 0.000 2.286 125 Y HA 0.058 4.606 4.550 -0.004 0.000 0.293 125 Y C 2.024 177.804 175.900 -0.200 0.000 1.124 125 Y CA 0.678 58.727 58.100 -0.086 0.000 1.178 125 Y CB -0.159 38.284 38.460 -0.028 0.000 1.010 125 Y HN -0.072 nan 8.280 nan 0.000 0.536 126 L N -0.940 120.246 121.223 -0.062 0.000 2.217 126 L HA -0.159 4.179 4.340 -0.004 0.000 0.211 126 L C 1.986 178.722 176.870 -0.223 0.000 1.107 126 L CA 0.740 55.448 54.840 -0.219 0.000 0.783 126 L CB -0.377 41.601 42.059 -0.135 0.000 0.919 126 L HN 0.266 nan 8.230 nan 0.000 0.442 127 L N -0.727 120.400 121.223 -0.161 0.000 2.072 127 L HA -0.189 4.149 4.340 -0.004 0.000 0.205 127 L C 2.172 178.936 176.870 -0.178 0.000 1.079 127 L CA 0.959 55.709 54.840 -0.152 0.000 0.752 127 L CB -0.526 41.459 42.059 -0.123 0.000 0.906 127 L HN 0.218 nan 8.230 nan 0.000 0.436 128 D N 0.332 120.622 120.400 -0.182 0.000 2.133 128 D HA -0.205 4.433 4.640 -0.004 0.000 0.195 128 D C 2.227 178.315 176.300 -0.354 0.000 0.997 128 D CA 1.461 55.346 54.000 -0.191 0.000 0.840 128 D CB -0.103 40.629 40.800 -0.113 0.000 0.947 128 D HN 0.323 nan 8.370 nan 0.000 0.452 129 I N 1.000 121.266 120.570 -0.506 0.000 2.233 129 I HA -0.189 3.978 4.170 -0.004 0.000 0.243 129 I C 2.335 178.111 176.117 -0.569 0.000 1.093 129 I CA 0.609 61.361 61.300 -0.912 0.000 1.380 129 I CB -0.329 37.105 38.000 -0.943 0.000 1.067 129 I HN 0.001 nan 8.210 nan 0.000 0.413 130 I N -0.841 119.538 120.570 -0.319 0.000 2.800 130 I HA -0.242 3.926 4.170 -0.004 0.000 0.266 130 I C 2.131 178.119 176.117 -0.216 0.000 1.249 130 I CA 1.340 62.546 61.300 -0.157 0.000 1.458 130 I CB -0.706 37.223 38.000 -0.118 0.000 1.093 130 I HN 0.114 nan 8.210 nan 0.000 0.466 131 K N 1.867 122.114 120.400 -0.255 0.000 2.113 131 K HA -0.113 4.204 4.320 -0.004 0.000 0.208 131 K C 2.179 178.586 176.600 -0.322 0.000 1.047 131 K CA 1.509 57.664 56.287 -0.221 0.000 0.928 131 K CB -0.635 31.773 32.500 -0.153 0.000 0.716 131 K HN 0.610 nan 8.250 nan 0.000 0.446 132 G N 0.480 108.954 108.800 -0.544 0.000 2.601 132 G HA2 -0.236 3.722 3.960 -0.004 0.000 0.214 132 G HA3 -0.236 3.722 3.960 -0.004 0.000 0.214 132 G C 1.296 175.483 174.900 -1.188 0.000 1.132 132 G CA 0.623 45.079 45.100 -1.074 0.000 0.761 132 G HN 0.165 nan 8.290 nan 0.000 0.550 133 S N 0.717 116.067 115.700 -0.584 0.000 2.402 133 S HA -0.168 4.300 4.470 -0.004 0.000 0.233 133 S C 2.659 177.173 174.600 -0.143 0.000 1.030 133 S CA 1.628 59.711 58.200 -0.195 0.000 1.003 133 S CB -0.204 62.946 63.200 -0.083 0.000 0.813 133 S HN 0.701 nan 8.310 nan 0.000 0.477 134 S N 0.294 115.888 115.700 -0.178 0.000 2.607 134 S HA 0.182 4.650 4.470 -0.004 0.000 0.224 134 S C 1.326 175.874 174.600 -0.086 0.000 0.969 134 S CA 0.317 58.453 58.200 -0.107 0.000 0.927 134 S CB -0.213 62.926 63.200 -0.101 0.000 0.772 134 S HN 0.411 nan 8.310 nan 0.000 0.533 135 L N 0.330 121.487 121.223 -0.110 0.000 2.575 135 L HA 0.393 4.731 4.340 -0.004 0.000 0.228 135 L C 0.877 177.767 176.870 0.033 0.000 1.075 135 L CA 0.100 54.917 54.840 -0.038 0.000 0.867 135 L CB 0.604 42.638 42.059 -0.042 0.000 1.097 135 L HN 0.323 nan 8.230 nan 0.000 0.485 136 S N -1.482 114.262 115.700 0.074 0.000 2.536 136 S HA 0.220 4.687 4.470 -0.004 0.000 0.271 136 S C -0.051 174.627 174.600 0.129 0.000 1.134 136 S CA -0.720 57.562 58.200 0.136 0.000 0.897 136 S CB 1.292 64.639 63.200 0.246 0.000 1.094 136 S HN 0.064 nan 8.310 nan 0.000 0.473 137 D N 2.252 122.703 120.400 0.084 0.000 2.123 137 D HA -0.017 4.621 4.640 -0.004 0.000 0.196 137 D C 0.620 176.976 176.300 0.093 0.000 0.992 137 D CA 1.403 55.444 54.000 0.068 0.000 0.833 137 D CB 0.125 40.957 40.800 0.052 0.000 0.954 137 D HN 0.475 nan 8.370 nan 0.000 0.455 138 R N -0.462 120.099 120.500 0.102 0.000 2.873 138 R HA 0.625 4.963 4.340 -0.004 0.000 0.264 138 R C -0.902 175.441 176.300 0.072 0.000 1.026 138 R CA -0.753 55.390 56.100 0.073 0.000 1.002 138 R CB 3.044 33.361 30.300 0.028 0.000 1.174 138 R HN -0.150 nan 8.270 nan 0.000 0.488 139 V N 0.435 120.333 119.914 -0.027 0.000 2.709 139 V HA 0.724 4.842 4.120 -0.004 0.000 0.308 139 V C -0.606 175.366 176.094 -0.204 0.000 1.062 139 V CA -0.380 61.785 62.300 -0.225 0.000 0.901 139 V CB 1.973 33.613 31.823 -0.305 0.000 1.003 139 V HN 0.871 nan 8.190 nan 0.000 0.425 140 G N 5.683 114.322 108.800 -0.268 0.000 2.389 140 G HA2 0.746 4.704 3.960 -0.004 0.000 0.328 140 G HA3 0.746 4.704 3.960 -0.004 0.000 0.328 140 G C -1.095 173.635 174.900 -0.285 0.000 1.133 140 G CA -0.591 44.374 45.100 -0.225 0.000 0.891 140 G HN 0.781 nan 8.290 nan 0.000 0.485 141 I N 0.814 121.214 120.570 -0.283 0.000 2.610 141 I HA 0.400 4.568 4.170 -0.004 0.000 0.289 141 I C -0.633 175.263 176.117 -0.368 0.000 1.163 141 I CA -0.697 60.349 61.300 -0.424 0.000 1.044 141 I CB 2.604 40.400 38.000 -0.341 0.000 1.251 141 I HN 0.306 nan 8.210 nan 0.000 0.424 142 R N 6.411 126.644 120.500 -0.444 0.000 2.502 142 R HA 0.749 5.087 4.340 -0.004 0.000 0.300 142 R C -1.529 174.615 176.300 -0.261 0.000 0.984 142 R CA -0.819 55.108 56.100 -0.288 0.000 0.882 142 R CB 2.585 32.745 30.300 -0.233 0.000 1.180 142 R HN 0.455 nan 8.270 nan 0.000 0.444 143 L N 0.883 122.010 121.223 -0.160 0.000 2.341 143 L HA 0.665 5.003 4.340 -0.004 0.000 0.267 143 L C -0.178 176.674 176.870 -0.030 0.000 1.009 143 L CA -0.636 54.158 54.840 -0.077 0.000 0.819 143 L CB 2.223 44.251 42.059 -0.052 0.000 1.323 143 L HN 0.584 nan 8.230 nan 0.000 0.425 144 S N -1.027 114.681 115.700 0.013 0.000 2.543 144 S HA 0.294 4.762 4.470 -0.004 0.000 0.274 144 S C 0.306 174.916 174.600 0.016 0.000 1.149 144 S CA 0.019 58.224 58.200 0.009 0.000 0.866 144 S CB 1.515 64.723 63.200 0.012 0.000 1.111 144 S HN 0.689 nan 8.310 nan 0.000 0.457 145 S N 1.890 117.592 115.700 0.003 0.000 2.496 145 S HA 0.145 4.612 4.470 -0.004 0.000 0.224 145 S C 0.711 175.316 174.600 0.008 0.000 0.996 145 S CA 0.229 58.427 58.200 -0.004 0.000 0.927 145 S CB -0.210 62.986 63.200 -0.007 0.000 0.774 145 S HN 0.681 nan 8.310 nan 0.000 0.524 146 E N 1.530 121.739 120.200 0.015 0.000 2.474 146 E HA 0.568 4.916 4.350 -0.004 0.000 0.195 146 E C 0.328 176.947 176.600 0.032 0.000 1.039 146 E CA 0.251 56.664 56.400 0.022 0.000 0.881 146 E CB 0.723 30.433 29.700 0.017 0.000 0.970 146 E HN 0.640 nan 8.360 nan 0.000 0.486 147 A N 1.067 123.912 122.820 0.041 0.000 2.597 147 A HA 0.507 4.825 4.320 -0.004 0.000 0.292 147 A C -2.866 174.777 177.584 0.097 0.000 1.057 147 A CA -1.315 50.760 52.037 0.063 0.000 0.674 147 A CB 0.686 19.726 19.000 0.065 0.000 1.278 147 A HN -0.171 nan 8.150 nan 0.000 0.416 148 P HA 0.326 nan 4.420 nan 0.000 0.264 148 P C 0.057 177.488 177.300 0.219 0.000 1.183 148 P CA 0.621 63.847 63.100 0.210 0.000 0.763 148 P CB 0.479 32.337 31.700 0.264 0.000 0.807 149 A N 4.208 127.152 122.820 0.206 0.000 2.477 149 A HA 0.247 4.565 4.320 -0.004 0.000 0.246 149 A C -0.032 177.463 177.584 -0.149 0.000 1.078 149 A CA -0.307 51.724 52.037 -0.009 0.000 0.770 149 A CB -0.393 18.569 19.000 -0.063 0.000 1.011 149 A HN 0.672 nan 8.150 nan 0.000 0.494 150 L N 2.697 123.696 121.223 -0.373 0.000 2.289 150 L HA 0.703 5.041 4.340 -0.004 0.000 0.285 150 L C -1.451 175.033 176.870 -0.642 0.000 1.049 150 L CA -0.518 53.998 54.840 -0.540 0.000 0.804 150 L CB 0.577 42.291 42.059 -0.575 0.000 1.195 150 L HN 0.640 nan 8.230 nan 0.000 0.428 151 F N 3.386 123.154 119.950 -0.303 0.000 2.520 151 F HA 0.544 5.069 4.527 -0.004 0.000 0.322 151 F C -0.127 175.506 175.800 -0.278 0.000 1.103 151 F CA -0.496 57.349 58.000 -0.258 0.000 0.926 151 F CB 1.796 40.713 39.000 -0.139 0.000 1.154 151 F HN 0.400 nan 8.300 nan 0.000 0.453 152 Q N 3.452 123.051 119.800 -0.336 0.000 2.280 152 Q HA 0.477 4.815 4.340 -0.004 0.000 0.259 152 Q C -2.178 173.546 176.000 -0.461 0.000 0.964 152 Q CA -0.487 55.131 55.803 -0.308 0.000 0.844 152 Q CB 1.415 29.993 28.738 -0.268 0.000 1.334 152 Q HN 0.578 nan 8.270 nan 0.000 0.423 153 F N 2.023 122.048 119.950 0.125 0.000 2.420 153 F HA 0.414 4.939 4.527 -0.003 0.000 0.342 153 F C 0.030 175.900 175.800 0.117 0.000 1.113 153 F CA -0.663 57.403 58.000 0.110 0.000 1.059 153 F CB 1.239 40.320 39.000 0.136 0.000 1.128 153 F HN 0.424 nan 8.300 nan 0.000 0.475 154 D N 3.259 123.794 120.400 0.224 0.000 2.175 154 D HA 0.518 5.155 4.640 -0.004 0.000 0.248 154 D C -0.154 176.249 176.300 0.171 0.000 1.047 154 D CA -0.245 53.875 54.000 0.199 0.000 0.883 154 D CB 1.357 42.231 40.800 0.123 0.000 1.180 154 D HN 0.283 nan 8.370 nan 0.000 0.438 155 L N 0.679 121.995 121.223 0.155 0.000 2.387 155 L HA 0.418 4.756 4.340 -0.004 0.000 0.266 155 L C 0.573 177.487 176.870 0.074 0.000 1.059 155 L CA -1.273 53.621 54.840 0.092 0.000 0.801 155 L CB 0.366 42.460 42.059 0.058 0.000 1.223 155 L HN 0.132 nan 8.230 nan 0.000 0.456 156 K N 1.102 121.531 120.400 0.047 0.000 2.430 156 K HA -0.021 4.297 4.320 -0.004 0.000 0.280 156 K C 0.421 177.043 176.600 0.037 0.000 1.063 156 K CA 0.678 56.988 56.287 0.040 0.000 1.071 156 K CB 0.030 32.547 32.500 0.027 0.000 0.899 156 K HN 0.620 nan 8.250 nan 0.000 0.473 157 S N 2.893 118.620 115.700 0.045 0.000 3.255 157 S HA -0.151 4.317 4.470 -0.004 0.000 0.358 157 S C 0.219 174.831 174.600 0.020 0.000 0.915 157 S CA 0.906 59.130 58.200 0.040 0.000 1.335 157 S CB -1.722 61.491 63.200 0.022 0.000 0.938 157 S HN 1.337 nan 8.310 nan 0.000 0.550 158 G N 1.536 110.369 108.800 0.056 0.000 2.403 158 G HA2 0.498 4.456 3.960 -0.004 0.000 0.223 158 G HA3 0.498 4.456 3.960 -0.004 0.000 0.223 158 G C -0.918 174.053 174.900 0.119 0.000 1.287 158 G CA 0.047 45.129 45.100 -0.031 0.000 0.982 158 G HN 1.936 nan 8.290 nan 0.000 0.471 159 F N -2.323 117.642 119.950 0.025 0.000 2.944 159 F HA 0.810 5.335 4.527 -0.004 0.000 0.324 159 F C -2.138 173.678 175.800 0.026 0.000 1.151 159 F CA -1.292 56.730 58.000 0.037 0.000 0.883 159 F CB 1.269 40.285 39.000 0.027 0.000 1.341 159 F HN 1.103 nan 8.300 nan 0.000 0.456 160 L N 1.895 123.354 121.223 0.393 0.000 2.439 160 L HA 0.654 4.991 4.340 -0.004 0.000 0.270 160 L C -1.453 175.528 176.870 0.185 0.000 0.972 160 L CA -0.126 54.832 54.840 0.196 0.000 0.836 160 L CB 2.149 44.272 42.059 0.107 0.000 1.255 160 L HN 0.787 nan 8.230 nan 0.000 0.404 161 Q N 4.004 123.813 119.800 0.015 0.000 2.365 161 Q HA 0.595 4.932 4.340 -0.004 0.000 0.269 161 Q C -1.738 174.060 176.000 -0.338 0.000 1.061 161 Q CA -0.434 55.316 55.803 -0.089 0.000 0.816 161 Q CB 2.539 31.299 28.738 0.037 0.000 1.325 161 Q HN 0.603 nan 8.270 nan 0.000 0.446 162 F N 2.121 122.102 119.950 0.052 0.000 2.434 162 F HA 0.418 4.942 4.527 -0.004 0.000 0.355 162 F C -0.763 175.048 175.800 0.018 0.000 1.115 162 F CA -0.629 57.433 58.000 0.104 0.000 1.010 162 F CB 0.730 39.793 39.000 0.105 0.000 1.234 162 F HN 0.402 nan 8.300 nan 0.000 0.439 163 F N 4.552 124.666 119.950 0.274 0.000 2.420 163 F HA 0.510 5.035 4.527 -0.003 0.000 0.352 163 F C -0.238 175.684 175.800 0.202 0.000 1.108 163 F CA -0.765 57.362 58.000 0.212 0.000 1.162 163 F CB 1.191 40.261 39.000 0.116 0.000 1.118 163 F HN 0.228 nan 8.300 nan 0.000 0.510 164 L N 3.929 125.368 121.223 0.360 0.000 2.404 164 L HA 0.770 5.108 4.340 -0.004 0.000 0.272 164 L C -0.554 176.493 176.870 0.295 0.000 0.980 164 L CA -0.825 54.163 54.840 0.246 0.000 0.836 164 L CB 1.182 43.349 42.059 0.180 0.000 1.238 164 L HN 0.620 nan 8.230 nan 0.000 0.408 165 A N 6.535 129.443 122.820 0.146 0.000 2.450 165 A HA 0.637 4.955 4.320 -0.004 0.000 0.255 165 A C -2.294 175.313 177.584 0.039 0.000 1.096 165 A CA -0.890 51.191 52.037 0.074 0.000 0.778 165 A CB -0.753 18.212 19.000 -0.059 0.000 1.031 165 A HN 0.667 nan 8.150 nan 0.000 0.494 166 P HA 0.112 nan 4.420 nan 0.000 0.270 166 P C -0.368 176.618 177.300 -0.524 0.000 1.227 166 P CA 0.001 62.762 63.100 -0.564 0.000 0.788 166 P CB 0.426 31.762 31.700 -0.606 0.000 0.926 167 K N 0.656 120.761 120.400 -0.492 0.000 2.154 167 K HA 0.258 4.576 4.320 -0.004 0.000 0.264 167 K C 0.740 177.084 176.600 -0.426 0.000 1.008 167 K CA -0.108 55.906 56.287 -0.455 0.000 0.937 167 K CB 0.236 32.616 32.500 -0.200 0.000 1.002 167 K HN 0.332 nan 8.250 nan 0.000 0.469 168 F N 0.410 120.326 119.950 -0.058 0.000 2.147 168 F HA 0.030 4.556 4.527 -0.003 0.000 0.291 168 F C 0.634 176.409 175.800 -0.041 0.000 1.093 168 F CA 0.242 58.213 58.000 -0.048 0.000 1.263 168 F CB -0.154 38.828 39.000 -0.029 0.000 1.036 168 F HN 0.518 nan 8.300 nan 0.000 0.481 169 N N 0.000 118.837 118.700 0.228 0.000 1.763 169 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 169 N CA 0.000 53.116 53.050 0.109 0.000 0.885 169 N CB 0.000 38.540 38.487 0.088 0.000 1.341 169 N HN 0.000 nan 8.380 nan 0.000 0.667