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 1vh0_1_F DATA FIRST_RESID 1 DATA SEQUENCE LKITILAVGK LKEKYWKQAI AEYEKRLGPY TKIDIIEVPD EKAPXXXSDK DATA SEQUENCE EIEQVKEKEG QRILAKIKPQ STVITLEIQG KMLSSEGLAQ ELNQRMTQGQ DATA SEQUENCE SDFVFVIGGS NGLHKDVLQR SNYALSFSKM TFPHQMMRVV LIEQVYRAFK DATA SEQUENCE IMRGEAY 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.974 176.870 0.173 0.000 1.165 1 L CA 0.000 54.947 54.840 0.178 0.000 0.813 1 L CB 0.000 42.142 42.059 0.138 0.000 0.961 2 K N 1.090 121.627 120.400 0.228 0.000 2.468 2 K HA 0.575 4.895 4.320 -0.001 0.000 0.252 2 K C -1.629 175.158 176.600 0.312 0.000 0.932 2 K CA -0.699 55.709 56.287 0.202 0.000 0.794 2 K CB 2.056 34.630 32.500 0.124 0.000 1.241 2 K HN -0.006 nan 8.250 nan 0.000 0.428 3 I N 2.838 123.579 120.570 0.285 0.000 2.465 3 I HA 0.324 4.494 4.170 -0.001 0.000 0.291 3 I C -0.390 175.886 176.117 0.265 0.000 1.014 3 I CA -0.540 60.976 61.300 0.361 0.000 1.093 3 I CB 1.768 40.000 38.000 0.386 0.000 1.267 3 I HN 0.574 nan 8.210 nan 0.000 0.431 4 T N 6.865 121.590 114.554 0.285 0.000 2.861 4 T HA 0.632 4.981 4.350 -0.001 0.000 0.287 4 T C -0.016 174.834 174.700 0.249 0.000 1.003 4 T CA -0.334 61.890 62.100 0.206 0.000 0.977 4 T CB 1.783 70.736 68.868 0.142 0.000 0.996 4 T HN 0.246 nan 8.240 nan 0.000 0.448 5 I N 3.850 124.528 120.570 0.180 0.000 2.328 5 I HA 0.334 4.504 4.170 -0.001 0.000 0.287 5 I C -0.797 175.388 176.117 0.114 0.000 1.012 5 I CA -0.780 60.617 61.300 0.162 0.000 1.195 5 I CB 1.145 39.204 38.000 0.098 0.000 1.350 5 I HN 0.274 nan 8.210 nan 0.000 0.464 6 L N 8.017 129.313 121.223 0.121 0.000 2.277 6 L HA 0.778 5.117 4.340 -0.001 0.000 0.284 6 L C -0.263 176.646 176.870 0.065 0.000 1.028 6 L CA -0.088 54.799 54.840 0.080 0.000 0.835 6 L CB 0.852 42.956 42.059 0.074 0.000 1.215 6 L HN 0.613 nan 8.230 nan 0.000 0.425 7 A N 4.615 127.460 122.820 0.042 0.000 2.374 7 A HA 0.788 5.108 4.320 -0.001 0.000 0.317 7 A C -1.132 176.446 177.584 -0.009 0.000 1.094 7 A CA -0.640 51.411 52.037 0.023 0.000 0.765 7 A CB 1.646 20.663 19.000 0.028 0.000 1.268 7 A HN 0.423 nan 8.150 nan 0.000 0.438 8 V N 1.567 121.457 119.914 -0.040 0.000 2.461 8 V HA 0.657 4.777 4.120 -0.001 0.000 0.275 8 V C 0.808 176.791 176.094 -0.185 0.000 1.047 8 V CA 1.095 63.348 62.300 -0.079 0.000 0.955 8 V CB 0.371 32.151 31.823 -0.071 0.000 0.988 8 V HN 2.046 nan 8.190 nan 0.000 0.471 9 G N 3.063 111.765 108.800 -0.163 0.000 2.911 9 G HA2 0.394 4.354 3.960 -0.001 0.000 0.686 9 G HA3 0.394 4.354 3.960 -0.001 0.000 0.686 9 G C -0.692 174.139 174.900 -0.116 0.000 1.136 9 G CA -0.314 44.640 45.100 -0.244 0.000 0.764 9 G HN 1.052 nan 8.290 nan 0.000 0.626 10 K N 1.872 122.254 120.400 -0.030 0.000 2.090 10 K HA 0.922 5.242 4.320 -0.001 0.000 0.250 10 K C 0.714 177.393 176.600 0.132 0.000 1.004 10 K CA -0.227 56.085 56.287 0.042 0.000 0.919 10 K CB 0.745 33.264 32.500 0.031 0.000 1.045 10 K HN 0.955 nan 8.250 nan 0.000 0.471 11 L N 0.636 121.931 121.223 0.120 0.000 2.387 11 L HA 0.499 4.839 4.340 -0.001 0.000 0.266 11 L C 1.294 178.218 176.870 0.090 0.000 1.059 11 L CA -0.364 54.557 54.840 0.136 0.000 0.801 11 L CB 1.763 43.885 42.059 0.105 0.000 1.223 11 L HN 1.000 nan 8.230 nan 0.000 0.456 12 K N -0.108 120.337 120.400 0.076 0.000 2.601 12 K HA 0.111 4.431 4.320 -0.001 0.000 0.214 12 K C -0.360 176.221 176.600 -0.031 0.000 1.628 12 K CA -0.120 56.184 56.287 0.028 0.000 1.036 12 K CB 0.863 33.380 32.500 0.029 0.000 1.352 12 K HN 0.486 nan 8.250 nan 0.000 0.607 13 E N 2.414 122.568 120.200 -0.076 0.000 2.299 13 E HA -0.033 4.317 4.350 -0.001 0.000 0.272 13 E C 0.687 177.114 176.600 -0.288 0.000 1.043 13 E CA 0.074 56.271 56.400 -0.338 0.000 0.895 13 E CB 1.248 30.399 29.700 -0.916 0.000 1.011 13 E HN 0.198 nan 8.360 nan 0.000 0.432 14 K N 3.392 123.671 120.400 -0.201 0.000 2.103 14 K HA -0.285 4.035 4.320 -0.001 0.000 0.207 14 K C 1.477 178.035 176.600 -0.069 0.000 1.048 14 K CA 1.834 58.071 56.287 -0.083 0.000 0.930 14 K CB -0.411 32.079 32.500 -0.016 0.000 0.716 14 K HN 0.686 nan 8.250 nan 0.000 0.444 15 Y N -1.504 118.705 120.300 -0.152 0.000 2.337 15 Y HA 0.115 4.664 4.550 -0.000 0.000 0.293 15 Y C 1.869 177.745 175.900 -0.040 0.000 1.123 15 Y CA -0.086 57.914 58.100 -0.167 0.000 1.201 15 Y CB -0.942 37.343 38.460 -0.291 0.000 1.011 15 Y HN 0.005 nan 8.280 nan 0.000 0.545 16 W N 1.581 122.706 121.300 -0.291 0.000 2.378 16 W HA -0.124 4.535 4.660 -0.000 0.000 0.313 16 W C 2.327 178.808 176.519 -0.064 0.000 1.197 16 W CA 0.497 57.753 57.345 -0.148 0.000 1.304 16 W CB -0.104 29.217 29.460 -0.233 0.000 1.148 16 W HN -0.187 nan 8.180 nan 0.000 0.494 17 K N 0.821 121.321 120.400 0.167 0.000 2.059 17 K HA -0.248 4.071 4.320 -0.001 0.000 0.212 17 K C 1.739 178.382 176.600 0.072 0.000 1.050 17 K CA 1.776 58.118 56.287 0.091 0.000 0.927 17 K CB -0.968 31.557 32.500 0.042 0.000 0.714 17 K HN 0.416 nan 8.250 nan 0.000 0.447 18 Q N -0.417 119.420 119.800 0.062 0.000 2.084 18 Q HA -0.099 4.240 4.340 -0.001 0.000 0.202 18 Q C 2.115 178.132 176.000 0.028 0.000 0.978 18 Q CA 1.479 57.303 55.803 0.036 0.000 0.844 18 Q CB -0.171 28.588 28.738 0.035 0.000 0.898 18 Q HN 0.361 nan 8.270 nan 0.000 0.426 19 A N 0.782 123.663 122.820 0.100 0.000 1.930 19 A HA -0.145 4.174 4.320 -0.001 0.000 0.217 19 A C 1.995 179.623 177.584 0.074 0.000 1.175 19 A CA 1.035 53.126 52.037 0.090 0.000 0.627 19 A CB -0.500 18.665 19.000 0.274 0.000 0.815 19 A HN 0.290 nan 8.150 nan 0.000 0.443 20 I N -0.382 120.263 120.570 0.125 0.000 2.394 20 I HA -0.208 3.962 4.170 -0.001 0.000 0.251 20 I C 2.833 178.984 176.117 0.057 0.000 1.136 20 I CA 0.865 62.238 61.300 0.120 0.000 1.425 20 I CB -0.158 37.897 38.000 0.092 0.000 1.079 20 I HN 0.344 nan 8.210 nan 0.000 0.425 21 A N 0.351 123.179 122.820 0.013 0.000 1.929 21 A HA -0.214 4.106 4.320 -0.001 0.000 0.216 21 A C 2.202 179.743 177.584 -0.072 0.000 1.176 21 A CA 1.653 53.681 52.037 -0.015 0.000 0.628 21 A CB -0.416 18.576 19.000 -0.015 0.000 0.816 21 A HN 0.370 nan 8.150 nan 0.000 0.444 22 E N -0.444 119.665 120.200 -0.151 0.000 2.085 22 E HA -0.205 4.145 4.350 -0.001 0.000 0.194 22 E C 1.510 177.887 176.600 -0.371 0.000 0.994 22 E CA 1.820 58.039 56.400 -0.301 0.000 0.801 22 E CB -0.528 28.901 29.700 -0.450 0.000 0.743 22 E HN 0.690 nan 8.360 nan 0.000 0.453 23 Y N 0.765 120.997 120.300 -0.113 0.000 2.395 23 Y HA 0.097 4.646 4.550 -0.001 0.000 0.293 23 Y C 2.197 178.025 175.900 -0.120 0.000 1.123 23 Y CA 1.043 59.035 58.100 -0.181 0.000 1.227 23 Y CB -0.139 38.241 38.460 -0.133 0.000 1.012 23 Y HN 0.134 nan 8.280 nan 0.000 0.552 24 E N 0.576 120.804 120.200 0.046 0.000 2.031 24 E HA -0.220 4.130 4.350 -0.001 0.000 0.193 24 E C 1.945 178.547 176.600 0.003 0.000 0.994 24 E CA 1.497 57.916 56.400 0.032 0.000 0.800 24 E CB -0.087 29.627 29.700 0.023 0.000 0.752 24 E HN 0.494 nan 8.360 nan 0.000 0.447 25 K N 0.465 120.844 120.400 -0.035 0.000 2.057 25 K HA -0.095 4.224 4.320 -0.001 0.000 0.207 25 K C 2.190 178.770 176.600 -0.033 0.000 1.049 25 K CA 0.868 57.131 56.287 -0.039 0.000 0.931 25 K CB -0.159 32.306 32.500 -0.059 0.000 0.714 25 K HN -0.011 nan 8.250 nan 0.000 0.440 26 R N 0.714 121.160 120.500 -0.090 0.000 2.237 26 R HA -0.017 4.323 4.340 -0.001 0.000 0.219 26 R C 1.990 178.382 176.300 0.153 0.000 1.080 26 R CA 0.701 56.757 56.100 -0.074 0.000 0.995 26 R CB -0.121 29.927 30.300 -0.420 0.000 0.875 26 R HN 0.179 nan 8.270 nan 0.000 0.462 27 L N -0.881 120.421 121.223 0.130 0.000 2.509 27 L HA 0.090 4.429 4.340 -0.001 0.000 0.222 27 L C 2.278 179.223 176.870 0.125 0.000 1.123 27 L CA 0.156 55.118 54.840 0.204 0.000 0.856 27 L CB -0.173 41.945 42.059 0.098 0.000 0.985 27 L HN 0.258 nan 8.230 nan 0.000 0.456 28 G N 1.574 110.408 108.800 0.057 0.000 2.599 28 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.219 28 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.219 28 G C -0.584 174.273 174.900 -0.072 0.000 1.193 28 G CA 0.970 46.066 45.100 -0.008 0.000 0.778 28 G HN 0.291 nan 8.290 nan 0.000 0.589 29 P HA -0.107 nan 4.420 nan 0.000 0.218 29 P C 0.838 177.831 177.300 -0.512 0.000 1.146 29 P CA 1.089 63.973 63.100 -0.359 0.000 0.813 29 P CB -0.112 31.233 31.700 -0.591 0.000 0.778 30 Y N -2.876 117.308 120.300 -0.194 0.000 2.507 30 Y HA 0.296 4.846 4.550 -0.001 0.000 0.263 30 Y C 1.139 176.812 175.900 -0.379 0.000 1.093 30 Y CA 0.424 58.324 58.100 -0.332 0.000 1.285 30 Y CB 0.461 38.491 38.460 -0.717 0.000 1.115 30 Y HN -0.150 nan 8.280 nan 0.000 0.533 31 T N -0.601 113.855 114.554 -0.163 0.000 2.843 31 T HA 0.195 4.545 4.350 -0.001 0.000 0.337 31 T C -1.950 172.734 174.700 -0.026 0.000 1.754 31 T CA -1.131 60.912 62.100 -0.096 0.000 1.052 31 T CB 1.116 69.870 68.868 -0.190 0.000 1.588 31 T HN 0.011 nan 8.240 nan 0.000 0.493 32 K N 2.952 123.370 120.400 0.030 0.000 2.298 32 K HA 0.662 4.982 4.320 -0.001 0.000 0.280 32 K C -0.673 175.966 176.600 0.065 0.000 1.032 32 K CA -0.556 55.755 56.287 0.040 0.000 0.958 32 K CB 0.526 33.056 32.500 0.051 0.000 0.978 32 K HN 0.551 nan 8.250 nan 0.000 0.472 33 I N 3.561 124.165 120.570 0.058 0.000 2.466 33 I HA 0.309 4.479 4.170 -0.001 0.000 0.289 33 I C -1.612 174.549 176.117 0.072 0.000 1.026 33 I CA -0.593 60.755 61.300 0.081 0.000 1.078 33 I CB 1.631 39.676 38.000 0.074 0.000 1.249 33 I HN 0.796 nan 8.210 nan 0.000 0.429 34 D N 8.062 128.515 120.400 0.088 0.000 2.780 34 D HA 0.502 5.141 4.640 -0.001 0.000 0.242 34 D C -1.180 175.167 176.300 0.078 0.000 1.135 34 D CA -0.280 53.763 54.000 0.072 0.000 0.859 34 D CB 2.493 43.336 40.800 0.072 0.000 1.530 34 D HN 0.398 nan 8.370 nan 0.000 0.493 35 I N 4.112 124.719 120.570 0.062 0.000 2.418 35 I HA 0.394 4.564 4.170 -0.001 0.000 0.287 35 I C -0.195 175.951 176.117 0.049 0.000 1.008 35 I CA -0.638 60.697 61.300 0.060 0.000 1.104 35 I CB 1.852 39.883 38.000 0.051 0.000 1.264 35 I HN 0.193 nan 8.210 nan 0.000 0.438 36 I N 5.966 126.566 120.570 0.051 0.000 2.378 36 I HA 0.329 4.498 4.170 -0.001 0.000 0.291 36 I C -0.233 175.903 176.117 0.032 0.000 0.992 36 I CA -0.523 60.800 61.300 0.039 0.000 1.154 36 I CB 1.566 39.590 38.000 0.039 0.000 1.315 36 I HN 0.537 nan 8.210 nan 0.000 0.448 37 E N 6.026 126.240 120.200 0.023 0.000 2.133 37 E HA 0.414 4.763 4.350 -0.001 0.000 0.274 37 E C -0.914 175.688 176.600 0.004 0.000 0.930 37 E CA -0.676 55.732 56.400 0.013 0.000 0.770 37 E CB 2.405 32.114 29.700 0.015 0.000 1.104 37 E HN 0.434 nan 8.360 nan 0.000 0.403 38 V N 0.990 120.901 119.914 -0.006 0.000 2.435 38 V HA 0.493 4.613 4.120 -0.001 0.000 0.290 38 V C -2.542 173.536 176.094 -0.026 0.000 1.030 38 V CA -3.051 59.242 62.300 -0.011 0.000 0.881 38 V CB 1.010 32.829 31.823 -0.007 0.000 0.983 38 V HN 0.444 nan 8.190 nan 0.000 0.445 39 P HA 0.078 nan 4.420 nan 0.000 0.265 39 P C -0.322 176.953 177.300 -0.040 0.000 1.187 39 P CA 0.299 63.381 63.100 -0.030 0.000 0.766 39 P CB 0.309 31.998 31.700 -0.019 0.000 0.820 40 D N 1.384 121.752 120.400 -0.054 0.000 2.362 40 D HA 0.060 4.700 4.640 -0.001 0.000 0.242 40 D C -0.177 176.103 176.300 -0.033 0.000 1.132 40 D CA -0.220 53.747 54.000 -0.054 0.000 0.907 40 D CB 0.931 41.689 40.800 -0.070 0.000 1.195 40 D HN 0.209 nan 8.370 nan 0.000 0.429 41 E N 0.954 121.137 120.200 -0.028 0.000 2.229 41 E HA 0.173 4.522 4.350 -0.001 0.000 0.283 41 E C -0.805 175.785 176.600 -0.016 0.000 1.030 41 E CA -0.514 55.873 56.400 -0.021 0.000 0.836 41 E CB 0.843 30.529 29.700 -0.023 0.000 1.068 41 E HN 0.208 nan 8.360 nan 0.000 0.401 42 K N 2.086 122.479 120.400 -0.011 0.000 2.237 42 K HA 0.604 4.923 4.320 -0.001 0.000 0.270 42 K C -0.693 175.904 176.600 -0.004 0.000 1.015 42 K CA -0.330 55.954 56.287 -0.006 0.000 0.949 42 K CB 1.372 33.871 32.500 -0.003 0.000 0.976 42 K HN 0.558 nan 8.250 nan 0.000 0.472 43 A N 2.659 125.479 122.820 0.000 0.000 2.479 43 A HA 0.664 4.983 4.320 -0.001 0.000 0.296 43 A C -2.263 175.324 177.584 0.005 0.000 1.121 43 A CA -1.264 50.774 52.037 0.002 0.000 0.743 43 A CB 0.109 19.111 19.000 0.003 0.000 1.323 43 A HN 0.653 nan 8.150 nan 0.000 0.415 49 D N 3.353 123.759 120.400 0.010 0.000 2.133 49 D HA -0.108 4.531 4.640 -0.001 0.000 0.195 49 D C 2.071 178.381 176.300 0.017 0.000 0.997 49 D CA 2.717 56.724 54.000 0.012 0.000 0.840 49 D CB -1.028 39.777 40.800 0.009 0.000 0.947 49 D HN 0.987 nan 8.370 nan 0.000 0.452 50 K N 0.502 120.911 120.400 0.015 0.000 2.002 50 K HA -0.158 4.162 4.320 -0.001 0.000 0.209 50 K C 2.181 178.794 176.600 0.020 0.000 1.048 50 K CA 1.808 58.106 56.287 0.018 0.000 0.930 50 K CB -0.991 31.517 32.500 0.013 0.000 0.714 50 K HN 0.702 nan 8.250 nan 0.000 0.438 51 E N -0.137 120.072 120.200 0.015 0.000 2.153 51 E HA -0.050 4.300 4.350 -0.001 0.000 0.194 51 E C 2.088 178.698 176.600 0.017 0.000 0.988 51 E CA 1.100 57.508 56.400 0.013 0.000 0.811 51 E CB -0.288 29.418 29.700 0.009 0.000 0.746 51 E HN 0.577 nan 8.360 nan 0.000 0.466 52 I N 1.190 121.773 120.570 0.021 0.000 2.286 52 I HA -0.247 3.923 4.170 -0.001 0.000 0.248 52 I C 2.627 178.771 176.117 0.045 0.000 1.115 52 I CA 1.011 62.327 61.300 0.027 0.000 1.392 52 I CB -0.148 37.867 38.000 0.025 0.000 1.065 52 I HN 0.135 nan 8.210 nan 0.000 0.418 53 E N 0.962 121.197 120.200 0.058 0.000 2.031 53 E HA -0.291 4.059 4.350 -0.001 0.000 0.193 53 E C 2.201 178.849 176.600 0.078 0.000 0.994 53 E CA 1.742 58.209 56.400 0.110 0.000 0.800 53 E CB -0.044 29.718 29.700 0.104 0.000 0.752 53 E HN 0.636 nan 8.360 nan 0.000 0.447 54 Q N -0.191 119.626 119.800 0.028 0.000 2.226 54 Q HA -0.109 4.230 4.340 -0.001 0.000 0.204 54 Q C 2.157 178.137 176.000 -0.033 0.000 0.975 54 Q CA 1.360 57.154 55.803 -0.015 0.000 0.866 54 Q CB -0.228 28.504 28.738 -0.009 0.000 0.915 54 Q HN 0.124 nan 8.270 nan 0.000 0.440 55 V N 1.281 121.190 119.914 -0.009 0.000 2.488 55 V HA -0.175 3.944 4.120 -0.001 0.000 0.246 55 V C 2.035 178.119 176.094 -0.018 0.000 1.046 55 V CA 1.783 64.075 62.300 -0.014 0.000 1.053 55 V CB -0.250 31.571 31.823 -0.002 0.000 0.679 55 V HN 0.323 nan 8.190 nan 0.000 0.458 56 K N -0.167 120.241 120.400 0.012 0.000 2.097 56 K HA -0.187 4.133 4.320 -0.001 0.000 0.205 56 K C 2.139 178.697 176.600 -0.071 0.000 1.050 56 K CA 1.460 57.772 56.287 0.042 0.000 0.938 56 K CB -0.090 32.505 32.500 0.160 0.000 0.718 56 K HN 0.488 nan 8.250 nan 0.000 0.442 57 E N 1.431 121.474 120.200 -0.262 0.000 2.106 57 E HA -0.167 4.182 4.350 -0.001 0.000 0.192 57 E C 1.566 177.991 176.600 -0.291 0.000 0.984 57 E CA 1.139 57.161 56.400 -0.630 0.000 0.806 57 E CB 0.259 29.591 29.700 -0.613 0.000 0.750 57 E HN 0.174 nan 8.360 nan 0.000 0.458 58 K N 0.410 120.716 120.400 -0.157 0.000 2.062 58 K HA -0.149 4.171 4.320 -0.001 0.000 0.205 58 K C 2.221 178.777 176.600 -0.072 0.000 1.051 58 K CA 1.251 57.481 56.287 -0.096 0.000 0.941 58 K CB -0.084 32.378 32.500 -0.063 0.000 0.719 58 K HN 0.150 nan 8.250 nan 0.000 0.440 59 E N 0.431 120.594 120.200 -0.061 0.000 2.110 59 E HA -0.146 4.203 4.350 -0.001 0.000 0.193 59 E C 1.974 178.557 176.600 -0.028 0.000 0.988 59 E CA 1.191 57.569 56.400 -0.036 0.000 0.804 59 E CB -0.061 29.626 29.700 -0.023 0.000 0.745 59 E HN 0.379 nan 8.360 nan 0.000 0.458 60 G N 0.382 109.159 108.800 -0.039 0.000 2.448 60 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.218 60 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.218 60 G C 1.522 176.408 174.900 -0.023 0.000 1.135 60 G CA 0.150 45.245 45.100 -0.010 0.000 0.784 60 G HN 0.168 nan 8.290 nan 0.000 0.543 61 Q N 0.208 119.975 119.800 -0.055 0.000 2.119 61 Q HA 0.027 4.367 4.340 -0.001 0.000 0.201 61 Q C 2.662 178.650 176.000 -0.021 0.000 0.972 61 Q CA 0.714 56.495 55.803 -0.038 0.000 0.847 61 Q CB -0.203 28.505 28.738 -0.050 0.000 0.903 61 Q HN 0.438 nan 8.270 nan 0.000 0.433 62 R N -0.054 120.433 120.500 -0.022 0.000 2.148 62 R HA -0.005 4.335 4.340 -0.001 0.000 0.227 62 R C 2.250 178.548 176.300 -0.003 0.000 1.103 62 R CA 0.616 56.708 56.100 -0.013 0.000 0.983 62 R CB -0.088 30.203 30.300 -0.015 0.000 0.874 62 R HN 0.222 nan 8.270 nan 0.000 0.451 63 I N 0.377 120.947 120.570 0.000 0.000 2.233 63 I HA -0.250 3.920 4.170 -0.001 0.000 0.243 63 I C 1.913 178.038 176.117 0.013 0.000 1.093 63 I CA 1.113 62.420 61.300 0.011 0.000 1.380 63 I CB -0.094 37.918 38.000 0.020 0.000 1.067 63 I HN 0.082 nan 8.210 nan 0.000 0.413 64 L N 0.534 121.764 121.223 0.011 0.000 2.131 64 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 64 L C 2.734 179.608 176.870 0.007 0.000 1.092 64 L CA 1.209 56.056 54.840 0.011 0.000 0.759 64 L CB -0.787 41.279 42.059 0.012 0.000 0.903 64 L HN 0.226 nan 8.230 nan 0.000 0.435 65 A N -0.438 122.384 122.820 0.003 0.000 2.019 65 A HA -0.154 4.166 4.320 -0.001 0.000 0.219 65 A C 2.110 179.697 177.584 0.005 0.000 1.164 65 A CA 1.382 53.420 52.037 0.002 0.000 0.644 65 A CB -0.211 18.789 19.000 -0.001 0.000 0.805 65 A HN 0.213 nan 8.150 nan 0.000 0.449 66 K N -0.516 119.889 120.400 0.009 0.000 2.404 66 K HA 0.292 4.611 4.320 -0.001 0.000 0.194 66 K C -0.309 176.299 176.600 0.014 0.000 1.023 66 K CA 0.200 56.495 56.287 0.013 0.000 1.094 66 K CB 0.154 32.664 32.500 0.017 0.000 0.841 66 K HN 0.504 nan 8.250 nan 0.000 0.523 67 I N 2.436 123.012 120.570 0.010 0.000 2.354 67 I HA 0.115 4.285 4.170 -0.001 0.000 0.286 67 I C 0.289 176.405 176.117 -0.003 0.000 1.007 67 I CA -0.777 60.526 61.300 0.006 0.000 1.167 67 I CB 1.081 39.084 38.000 0.007 0.000 1.320 67 I HN -0.297 nan 8.210 nan 0.000 0.458 68 K N 7.237 127.633 120.400 -0.007 0.000 2.414 68 K HA 0.123 4.443 4.320 -0.001 0.000 0.272 68 K C -1.552 175.035 176.600 -0.021 0.000 0.993 68 K CA -1.315 54.964 56.287 -0.014 0.000 0.964 68 K CB 0.695 33.185 32.500 -0.017 0.000 0.925 68 K HN 0.223 nan 8.250 nan 0.000 0.487 69 P HA -0.093 nan 4.420 nan 0.000 0.221 69 P C 0.608 177.887 177.300 -0.034 0.000 1.150 69 P CA 1.242 64.329 63.100 -0.022 0.000 0.800 69 P CB 0.406 32.096 31.700 -0.017 0.000 0.787 70 Q N -0.815 118.960 119.800 -0.042 0.000 2.245 70 Q HA 0.056 4.396 4.340 -0.001 0.000 0.201 70 Q C 0.853 176.797 176.000 -0.094 0.000 0.955 70 Q CA 0.451 56.218 55.803 -0.059 0.000 0.870 70 Q CB -0.906 27.798 28.738 -0.056 0.000 0.945 70 Q HN 0.069 nan 8.270 nan 0.000 0.461 71 S N 1.288 116.931 115.700 -0.096 0.000 2.563 71 S HA 0.013 4.482 4.470 -0.001 0.000 0.294 71 S C -0.013 174.493 174.600 -0.158 0.000 1.279 71 S CA 0.065 58.184 58.200 -0.136 0.000 1.069 71 S CB 0.391 63.540 63.200 -0.085 0.000 0.828 71 S HN 0.196 nan 8.310 nan 0.000 0.497 72 T N 4.277 118.664 114.554 -0.277 0.000 2.738 72 T HA 0.213 4.562 4.350 -0.001 0.000 0.293 72 T C 0.019 174.640 174.700 -0.132 0.000 0.913 72 T CA -0.235 61.726 62.100 -0.233 0.000 1.103 72 T CB -0.020 68.600 68.868 -0.413 0.000 0.880 72 T HN 0.319 nan 8.240 nan 0.000 0.526 73 V N 6.536 126.409 119.914 -0.069 0.000 2.407 73 V HA 0.426 4.546 4.120 -0.001 0.000 0.278 73 V C 0.230 176.307 176.094 -0.029 0.000 1.037 73 V CA -0.673 61.597 62.300 -0.049 0.000 0.900 73 V CB 1.094 32.908 31.823 -0.014 0.000 0.983 73 V HN 0.749 nan 8.190 nan 0.000 0.459 74 I N 4.888 125.399 120.570 -0.099 0.000 2.382 74 I HA 0.336 4.506 4.170 -0.001 0.000 0.285 74 I C 0.312 176.490 176.117 0.102 0.000 1.007 74 I CA -0.325 60.959 61.300 -0.026 0.000 1.142 74 I CB 1.956 39.768 38.000 -0.314 0.000 1.289 74 I HN 0.638 nan 8.210 nan 0.000 0.453 75 T N 4.047 118.685 114.554 0.140 0.000 2.799 75 T HA 0.531 4.880 4.350 -0.001 0.000 0.286 75 T C -0.338 174.470 174.700 0.180 0.000 0.973 75 T CA -0.743 61.440 62.100 0.139 0.000 1.035 75 T CB 1.455 70.373 68.868 0.084 0.000 0.932 75 T HN 0.173 nan 8.240 nan 0.000 0.469 76 L N 3.392 124.727 121.223 0.186 0.000 2.325 76 L HA 0.364 4.704 4.340 -0.001 0.000 0.284 76 L C 0.438 177.381 176.870 0.122 0.000 1.089 76 L CA 0.606 55.566 54.840 0.200 0.000 0.836 76 L CB -0.109 42.057 42.059 0.179 0.000 1.184 76 L HN 0.755 nan 8.230 nan 0.000 0.444 77 E N 3.454 123.720 120.200 0.110 0.000 2.260 77 E HA 0.285 4.635 4.350 -0.001 0.000 0.266 77 E C 0.707 177.331 176.600 0.040 0.000 0.887 77 E CA -0.471 55.960 56.400 0.053 0.000 0.777 77 E CB 1.892 31.608 29.700 0.027 0.000 1.205 77 E HN 0.437 nan 8.360 nan 0.000 0.414 78 I N 1.684 122.260 120.570 0.011 0.000 2.335 78 I HA -0.304 3.866 4.170 -0.001 0.000 0.251 78 I C 1.858 177.965 176.117 -0.017 0.000 1.129 78 I CA 1.471 62.762 61.300 -0.015 0.000 1.402 78 I CB -0.048 37.922 38.000 -0.049 0.000 1.069 78 I HN 0.556 nan 8.210 nan 0.000 0.424 79 Q N 0.525 120.315 119.800 -0.017 0.000 2.451 79 Q HA 0.062 4.402 4.340 -0.001 0.000 0.206 79 Q C 1.308 177.287 176.000 -0.034 0.000 0.947 79 Q CA 0.134 55.921 55.803 -0.026 0.000 0.937 79 Q CB 0.094 28.815 28.738 -0.029 0.000 1.025 79 Q HN 0.543 nan 8.270 nan 0.000 0.511 80 G N 1.387 110.173 108.800 -0.024 0.000 2.583 80 G HA2 0.030 3.989 3.960 -0.001 0.000 0.275 80 G HA3 0.030 3.989 3.960 -0.001 0.000 0.275 80 G C -0.292 174.573 174.900 -0.058 0.000 1.342 80 G CA -0.545 44.526 45.100 -0.048 0.000 1.030 80 G HN 0.006 nan 8.290 nan 0.000 0.520 81 K N -0.146 120.198 120.400 -0.093 0.000 2.368 81 K HA 0.168 4.487 4.320 -0.001 0.000 0.282 81 K C 0.557 177.156 176.600 -0.002 0.000 1.035 81 K CA 0.318 56.570 56.287 -0.058 0.000 0.973 81 K CB 0.239 32.680 32.500 -0.098 0.000 0.957 81 K HN 0.236 nan 8.250 nan 0.000 0.474 82 M N 6.735 126.325 119.600 -0.016 0.000 3.176 82 M HA 0.134 4.614 4.480 -0.001 0.000 0.284 82 M C -0.599 175.678 176.300 -0.038 0.000 1.392 82 M CA -0.214 55.068 55.300 -0.031 0.000 1.520 82 M CB -0.216 32.368 32.600 -0.027 0.000 1.100 82 M HN 0.359 nan 8.290 nan 0.000 0.555 83 L N 1.064 122.256 121.223 -0.051 0.000 2.417 83 L HA 0.252 4.592 4.340 -0.001 0.000 0.268 83 L C 1.104 177.911 176.870 -0.103 0.000 1.158 83 L CA -0.343 54.461 54.840 -0.060 0.000 0.819 83 L CB 0.982 43.008 42.059 -0.056 0.000 1.112 83 L HN 0.571 nan 8.230 nan 0.000 0.458 84 S N 0.541 116.195 115.700 -0.077 0.000 2.661 84 S HA 0.182 4.652 4.470 -0.001 0.000 0.265 84 S C 1.044 175.585 174.600 -0.098 0.000 1.225 84 S CA -0.534 57.620 58.200 -0.077 0.000 0.986 84 S CB 1.340 64.508 63.200 -0.053 0.000 1.008 84 S HN 0.570 nan 8.310 nan 0.000 0.565 85 S N 0.776 116.426 115.700 -0.084 0.000 2.383 85 S HA -0.075 4.394 4.470 -0.001 0.000 0.227 85 S C 1.717 176.262 174.600 -0.091 0.000 1.026 85 S CA 1.465 59.613 58.200 -0.087 0.000 0.981 85 S CB -0.614 62.551 63.200 -0.059 0.000 0.818 85 S HN 0.767 nan 8.310 nan 0.000 0.472 86 E N 1.180 121.335 120.200 -0.076 0.000 2.106 86 E HA 0.024 4.374 4.350 -0.001 0.000 0.192 86 E C 2.259 178.809 176.600 -0.084 0.000 0.984 86 E CA 0.956 57.311 56.400 -0.074 0.000 0.806 86 E CB -0.818 28.850 29.700 -0.055 0.000 0.750 86 E HN 0.488 nan 8.360 nan 0.000 0.458 87 G N 0.825 109.578 108.800 -0.078 0.000 2.418 87 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.217 87 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.217 87 G C 1.542 176.375 174.900 -0.112 0.000 1.158 87 G CA 0.833 45.887 45.100 -0.076 0.000 0.771 87 G HN 0.240 nan 8.290 nan 0.000 0.545 88 L N 1.241 122.385 121.223 -0.132 0.000 2.027 88 L HA 0.220 4.560 4.340 -0.001 0.000 0.206 88 L C 3.083 179.835 176.870 -0.196 0.000 1.074 88 L CA 2.146 56.885 54.840 -0.168 0.000 0.745 88 L CB -0.708 41.252 42.059 -0.165 0.000 0.898 88 L HN 0.220 nan 8.230 nan 0.000 0.433 89 A N -0.164 122.545 122.820 -0.185 0.000 1.892 89 A HA -0.308 4.012 4.320 -0.001 0.000 0.218 89 A C 2.190 179.660 177.584 -0.191 0.000 1.188 89 A CA 2.115 54.021 52.037 -0.217 0.000 0.631 89 A CB -0.893 18.000 19.000 -0.179 0.000 0.822 89 A HN 0.765 nan 8.150 nan 0.000 0.447 90 Q N -0.779 118.937 119.800 -0.140 0.000 2.084 90 Q HA -0.260 4.080 4.340 -0.001 0.000 0.202 90 Q C 1.842 177.765 176.000 -0.129 0.000 0.978 90 Q CA 1.806 57.541 55.803 -0.113 0.000 0.844 90 Q CB -0.458 28.233 28.738 -0.078 0.000 0.898 90 Q HN 0.624 nan 8.270 nan 0.000 0.426 91 E N 1.450 121.554 120.200 -0.161 0.000 2.077 91 E HA -0.119 4.231 4.350 -0.001 0.000 0.193 91 E C 2.074 178.540 176.600 -0.222 0.000 0.989 91 E CA 1.284 57.564 56.400 -0.200 0.000 0.800 91 E CB -0.250 29.260 29.700 -0.317 0.000 0.746 91 E HN 0.472 nan 8.360 nan 0.000 0.452 92 L N 0.327 121.379 121.223 -0.285 0.000 2.093 92 L HA -0.109 4.230 4.340 -0.001 0.000 0.208 92 L C 2.408 179.123 176.870 -0.259 0.000 1.085 92 L CA 1.273 55.882 54.840 -0.385 0.000 0.755 92 L CB -0.617 41.106 42.059 -0.560 0.000 0.904 92 L HN 0.222 nan 8.230 nan 0.000 0.435 93 N N 0.297 118.873 118.700 -0.206 0.000 2.043 93 N HA -0.286 4.454 4.740 -0.001 0.000 0.193 93 N C 1.940 177.416 175.510 -0.056 0.000 1.037 93 N CA 1.650 54.624 53.050 -0.126 0.000 0.851 93 N CB -0.108 38.314 38.487 -0.109 0.000 1.027 93 N HN 0.277 nan 8.380 nan 0.000 0.422 94 Q N -0.326 119.441 119.800 -0.054 0.000 2.096 94 Q HA -0.204 4.136 4.340 -0.001 0.000 0.204 94 Q C 1.774 177.783 176.000 0.015 0.000 0.982 94 Q CA 1.288 57.080 55.803 -0.019 0.000 0.850 94 Q CB 0.022 28.745 28.738 -0.025 0.000 0.901 94 Q HN 0.296 nan 8.270 nan 0.000 0.422 95 R N 0.016 120.537 120.500 0.034 0.000 2.073 95 R HA -0.089 4.250 4.340 -0.001 0.000 0.234 95 R C 2.250 178.647 176.300 0.162 0.000 1.134 95 R CA 1.632 57.806 56.100 0.123 0.000 0.952 95 R CB -0.769 29.688 30.300 0.262 0.000 0.850 95 R HN 0.444 nan 8.270 nan 0.000 0.433 96 M N 0.144 119.845 119.600 0.168 0.000 2.149 96 M HA -0.122 4.358 4.480 -0.001 0.000 0.261 96 M C 2.030 178.387 176.300 0.094 0.000 1.064 96 M CA 1.805 57.207 55.300 0.170 0.000 1.102 96 M CB -0.503 32.178 32.600 0.135 0.000 1.369 96 M HN 0.044 nan 8.290 nan 0.000 0.408 97 T N 0.086 114.674 114.554 0.056 0.000 2.881 97 T HA -0.149 4.201 4.350 -0.001 0.000 0.270 97 T C 1.945 176.667 174.700 0.035 0.000 1.068 97 T CA 1.713 63.836 62.100 0.038 0.000 1.131 97 T CB -0.326 68.555 68.868 0.020 0.000 0.871 97 T HN 0.662 nan 8.240 nan 0.000 0.479 98 Q N 0.323 120.146 119.800 0.039 0.000 2.212 98 Q HA 0.565 4.905 4.340 -0.001 0.000 0.213 98 Q C 1.557 177.571 176.000 0.025 0.000 0.874 98 Q CA 0.600 56.420 55.803 0.028 0.000 0.965 98 Q CB -0.631 28.122 28.738 0.025 0.000 1.074 98 Q HN 0.669 nan 8.270 nan 0.000 0.473 99 G N -0.318 108.503 108.800 0.034 0.000 2.175 99 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.244 99 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.244 99 G C 0.234 175.138 174.900 0.006 0.000 0.982 99 G CA 0.177 45.290 45.100 0.022 0.000 0.641 99 G HN 0.634 nan 8.290 nan 0.000 0.527 100 Q N 0.199 120.008 119.800 0.016 0.000 2.261 100 Q HA 0.612 4.951 4.340 -0.001 0.000 0.252 100 Q C 1.010 176.982 176.000 -0.047 0.000 0.915 100 Q CA 0.171 55.910 55.803 -0.107 0.000 0.915 100 Q CB 1.449 30.067 28.738 -0.199 0.000 1.204 100 Q HN 0.573 nan 8.270 nan 0.000 0.421 101 S N -0.212 115.390 115.700 -0.164 0.000 2.728 101 S HA 0.082 4.551 4.470 -0.001 0.000 0.257 101 S C -0.197 174.393 174.600 -0.016 0.000 1.060 101 S CA -0.394 57.842 58.200 0.059 0.000 1.126 101 S CB 0.574 63.819 63.200 0.076 0.000 1.099 101 S HN 0.619 nan 8.310 nan 0.000 0.617 102 D N 0.624 120.820 120.400 -0.340 0.000 2.440 102 D HA 0.477 5.116 4.640 -0.001 0.000 0.239 102 D C -1.718 174.330 176.300 -0.420 0.000 1.084 102 D CA -0.261 53.624 54.000 -0.191 0.000 0.843 102 D CB 0.836 41.558 40.800 -0.130 0.000 1.097 102 D HN 0.137 nan 8.370 nan 0.000 0.531 103 F N 2.028 121.996 119.950 0.030 0.000 2.495 103 F HA 0.385 4.912 4.527 -0.001 0.000 0.327 103 F C 0.149 175.933 175.800 -0.027 0.000 1.103 103 F CA -0.889 57.081 58.000 -0.050 0.000 0.949 103 F CB 2.164 41.127 39.000 -0.061 0.000 1.142 103 F HN -0.023 nan 8.300 nan 0.000 0.457 104 V N 4.061 123.986 119.914 0.017 0.000 2.376 104 V HA 0.351 4.470 4.120 -0.001 0.000 0.287 104 V C -0.769 175.307 176.094 -0.030 0.000 1.015 104 V CA -0.895 61.434 62.300 0.048 0.000 0.834 104 V CB 0.947 32.788 31.823 0.031 0.000 1.001 104 V HN 0.490 nan 8.190 nan 0.000 0.428 105 F N 3.898 123.927 119.950 0.132 0.000 2.410 105 F HA 0.590 5.117 4.527 -0.000 0.000 0.349 105 F C 0.228 176.080 175.800 0.087 0.000 1.117 105 F CA -0.535 57.537 58.000 0.120 0.000 1.104 105 F CB 1.840 40.912 39.000 0.119 0.000 1.122 105 F HN 0.349 nan 8.300 nan 0.000 0.483 106 V N 6.305 126.353 119.914 0.223 0.000 2.459 106 V HA 0.619 4.739 4.120 -0.001 0.000 0.295 106 V C -0.666 175.503 176.094 0.124 0.000 1.029 106 V CA -0.602 61.783 62.300 0.142 0.000 0.874 106 V CB 1.353 33.231 31.823 0.093 0.000 0.985 106 V HN 0.635 nan 8.190 nan 0.000 0.438 107 I N 7.145 127.767 120.570 0.086 0.000 2.382 107 I HA 0.571 4.741 4.170 -0.001 0.000 0.286 107 I C 0.976 177.115 176.117 0.035 0.000 1.002 107 I CA -0.336 60.998 61.300 0.057 0.000 1.135 107 I CB 1.562 39.583 38.000 0.035 0.000 1.288 107 I HN 0.761 nan 8.210 nan 0.000 0.448 108 G N 3.775 112.595 108.800 0.034 0.000 2.588 108 G HA2 0.525 4.484 3.960 -0.001 0.000 0.281 108 G HA3 0.525 4.484 3.960 -0.001 0.000 0.281 108 G C 0.372 175.271 174.900 -0.001 0.000 1.236 108 G CA -0.273 44.839 45.100 0.020 0.000 0.969 108 G HN 0.694 nan 8.290 nan 0.000 0.504 109 G N -1.147 107.646 108.800 -0.012 0.000 2.489 109 G HA2 0.336 4.295 3.960 -0.001 0.000 0.271 109 G HA3 0.336 4.295 3.960 -0.001 0.000 0.271 109 G C 1.605 176.499 174.900 -0.010 0.000 1.427 109 G CA 0.841 45.917 45.100 -0.039 0.000 1.057 109 G HN 1.110 nan 8.290 nan 0.000 0.532 110 S N -1.311 114.383 115.700 -0.010 0.000 2.399 110 S HA -0.137 4.333 4.470 -0.001 0.000 0.231 110 S C 1.524 176.134 174.600 0.017 0.000 1.022 110 S CA 1.511 59.720 58.200 0.016 0.000 0.983 110 S CB -0.269 62.942 63.200 0.018 0.000 0.803 110 S HN 0.550 nan 8.310 nan 0.000 0.480 111 N N 1.228 119.936 118.700 0.013 0.000 2.276 111 N HA 0.441 5.181 4.740 -0.001 0.000 0.212 111 N C 0.449 175.972 175.510 0.021 0.000 1.127 111 N CA 0.254 53.314 53.050 0.018 0.000 0.834 111 N CB 0.537 39.035 38.487 0.019 0.000 1.014 111 N HN 0.651 nan 8.380 nan 0.000 0.491 112 G N 0.490 109.302 108.800 0.020 0.000 2.829 112 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.628 112 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.628 112 G C -0.627 174.294 174.900 0.035 0.000 1.412 112 G CA -0.882 44.232 45.100 0.022 0.000 0.864 112 G HN 0.105 nan 8.290 nan 0.000 0.544 113 L N 1.384 122.630 121.223 0.038 0.000 2.349 113 L HA 0.318 4.658 4.340 -0.001 0.000 0.275 113 L C 1.436 178.350 176.870 0.074 0.000 1.115 113 L CA -0.874 54.000 54.840 0.057 0.000 0.820 113 L CB 1.116 43.203 42.059 0.045 0.000 1.135 113 L HN 0.752 nan 8.230 nan 0.000 0.445 114 H N 3.119 122.190 119.070 0.001 0.000 2.679 114 H HA 0.040 4.596 4.556 -0.001 0.000 0.369 114 H C 0.593 175.921 175.328 -0.000 0.000 1.178 114 H CA 0.001 56.048 56.048 -0.000 0.000 1.419 114 H CB 1.197 30.959 29.762 -0.001 0.000 1.458 114 H HN 0.588 nan 8.280 nan 0.000 0.605 115 K N 1.797 121.876 120.400 -0.534 0.000 2.089 115 K HA -0.200 4.119 4.320 -0.001 0.000 0.210 115 K C 1.412 177.956 176.600 -0.094 0.000 1.048 115 K CA 2.019 58.120 56.287 -0.310 0.000 0.926 115 K CB 0.059 32.343 32.500 -0.359 0.000 0.714 115 K HN 0.588 nan 8.250 nan 0.000 0.448 116 D N 0.516 120.982 120.400 0.110 0.000 2.133 116 D HA -0.141 4.498 4.640 -0.001 0.000 0.195 116 D C 1.965 178.321 176.300 0.093 0.000 0.997 116 D CA 1.187 55.287 54.000 0.167 0.000 0.840 116 D CB -0.275 40.675 40.800 0.250 0.000 0.947 116 D HN 0.033 nan 8.370 nan 0.000 0.452 117 V N 0.926 120.901 119.914 0.102 0.000 2.488 117 V HA -0.134 3.985 4.120 -0.001 0.000 0.246 117 V C 2.594 178.708 176.094 0.035 0.000 1.046 117 V CA 0.762 63.099 62.300 0.061 0.000 1.053 117 V CB -0.418 31.445 31.823 0.066 0.000 0.679 117 V HN 0.179 nan 8.190 nan 0.000 0.458 118 L N -0.285 120.949 121.223 0.018 0.000 2.131 118 L HA -0.231 4.109 4.340 -0.001 0.000 0.210 118 L C 2.573 179.440 176.870 -0.006 0.000 1.092 118 L CA 1.701 56.540 54.840 -0.001 0.000 0.759 118 L CB -0.534 41.509 42.059 -0.026 0.000 0.903 118 L HN 0.373 nan 8.230 nan 0.000 0.435 119 Q N -0.035 119.762 119.800 -0.005 0.000 2.245 119 Q HA -0.196 4.144 4.340 -0.001 0.000 0.201 119 Q C 2.261 178.263 176.000 0.003 0.000 0.955 119 Q CA 0.863 56.662 55.803 -0.006 0.000 0.870 119 Q CB 0.190 28.925 28.738 -0.004 0.000 0.945 119 Q HN 0.195 nan 8.270 nan 0.000 0.461 120 R N 0.355 120.862 120.500 0.011 0.000 2.090 120 R HA 0.058 4.398 4.340 -0.001 0.000 0.228 120 R C 0.547 176.853 176.300 0.010 0.000 1.110 120 R CA 0.668 56.775 56.100 0.011 0.000 0.973 120 R CB -0.592 29.718 30.300 0.016 0.000 0.869 120 R HN 0.009 nan 8.270 nan 0.000 0.440 121 S N 0.131 115.840 115.700 0.015 0.000 2.599 121 S HA -0.073 4.396 4.470 -0.001 0.000 0.303 121 S C 0.303 174.919 174.600 0.027 0.000 1.267 121 S CA 0.203 58.417 58.200 0.024 0.000 1.055 121 S CB 0.079 63.295 63.200 0.026 0.000 0.790 121 S HN 0.581 nan 8.310 nan 0.000 0.500 122 N N 2.375 121.102 118.700 0.045 0.000 2.325 122 N HA 0.208 4.947 4.740 -0.001 0.000 0.182 122 N C -0.836 174.765 175.510 0.151 0.000 1.088 122 N CA 0.148 53.238 53.050 0.066 0.000 0.879 122 N CB 0.340 38.856 38.487 0.049 0.000 0.983 122 N HN 0.655 nan 8.380 nan 0.000 0.471 123 Y N 0.040 120.334 120.300 -0.010 0.000 2.376 123 Y HA 0.453 5.003 4.550 -0.001 0.000 0.321 123 Y C -1.780 174.128 175.900 0.013 0.000 1.189 123 Y CA -1.327 56.772 58.100 -0.001 0.000 1.069 123 Y CB 1.113 39.573 38.460 -0.001 0.000 1.292 123 Y HN -0.130 nan 8.280 nan 0.000 0.430 124 A N 7.292 130.004 122.820 -0.181 0.000 2.294 124 A HA 0.544 4.864 4.320 -0.001 0.000 0.316 124 A C -1.403 176.174 177.584 -0.012 0.000 1.359 124 A CA -0.482 51.517 52.037 -0.065 0.000 0.956 124 A CB 0.056 18.980 19.000 -0.127 0.000 1.155 124 A HN 0.750 nan 8.150 nan 0.000 0.544 125 L N 2.725 124.081 121.223 0.220 0.000 2.309 125 L HA 0.554 4.894 4.340 -0.001 0.000 0.282 125 L C 0.248 177.224 176.870 0.177 0.000 1.036 125 L CA -0.315 54.685 54.840 0.266 0.000 0.806 125 L CB 1.801 44.078 42.059 0.362 0.000 1.220 125 L HN 0.643 nan 8.230 nan 0.000 0.429 126 S N 2.902 118.652 115.700 0.083 0.000 2.449 126 S HA 0.377 4.847 4.470 -0.001 0.000 0.310 126 S C 0.363 174.979 174.600 0.026 0.000 1.096 126 S CA -0.511 57.739 58.200 0.084 0.000 1.095 126 S CB 0.776 63.991 63.200 0.025 0.000 1.007 126 S HN 0.531 nan 8.310 nan 0.000 0.474 127 F N 3.178 123.148 119.950 0.033 0.000 2.664 127 F HA 0.329 4.856 4.527 -0.001 0.000 0.296 127 F C 1.472 177.296 175.800 0.041 0.000 1.125 127 F CA 0.501 58.539 58.000 0.064 0.000 1.444 127 F CB 0.607 39.684 39.000 0.129 0.000 1.114 127 F HN 0.610 nan 8.300 nan 0.000 0.576 128 S N -1.483 114.266 115.700 0.081 0.000 2.645 128 S HA 0.217 4.686 4.470 -0.001 0.000 0.268 128 S C -0.038 174.498 174.600 -0.107 0.000 1.110 128 S CA -0.777 57.410 58.200 -0.022 0.000 0.823 128 S CB 0.856 63.980 63.200 -0.127 0.000 1.091 128 S HN -0.193 nan 8.310 nan 0.000 0.466 129 K N 0.902 121.251 120.400 -0.084 0.000 2.361 129 K HA 0.310 4.630 4.320 -0.001 0.000 0.196 129 K C 0.770 177.293 176.600 -0.128 0.000 1.039 129 K CA 0.644 56.882 56.287 -0.081 0.000 1.001 129 K CB -0.377 32.099 32.500 -0.040 0.000 0.795 129 K HN 0.619 nan 8.250 nan 0.000 0.495 130 M N 0.444 119.928 119.600 -0.193 0.000 2.163 130 M HA 0.078 4.557 4.480 -0.001 0.000 0.305 130 M C 0.112 176.142 176.300 -0.449 0.000 1.166 130 M CA 0.350 55.511 55.300 -0.232 0.000 1.132 130 M CB 0.693 33.222 32.600 -0.119 0.000 1.413 130 M HN -0.245 nan 8.290 nan 0.000 0.478 131 T N 1.935 116.335 114.554 -0.256 0.000 2.758 131 T HA 0.552 4.902 4.350 -0.001 0.000 0.285 131 T C -0.847 173.836 174.700 -0.029 0.000 0.981 131 T CA -0.325 61.657 62.100 -0.196 0.000 0.965 131 T CB 0.059 68.898 68.868 -0.048 0.000 0.927 131 T HN 0.292 nan 8.240 nan 0.000 0.448 132 F N 3.692 123.642 119.950 -0.001 0.000 2.450 132 F HA 0.443 4.970 4.527 -0.000 0.000 0.332 132 F C -1.633 174.142 175.800 -0.041 0.000 1.093 132 F CA -2.843 55.141 58.000 -0.026 0.000 1.003 132 F CB 1.177 40.140 39.000 -0.062 0.000 1.151 132 F HN 0.336 nan 8.300 nan 0.000 0.474 133 P HA -0.063 nan 4.420 nan 0.000 0.268 133 P C 0.651 177.913 177.300 -0.065 0.000 1.208 133 P CA 0.087 63.204 63.100 0.029 0.000 0.777 133 P CB 0.314 32.008 31.700 -0.009 0.000 0.875 134 H N 2.323 121.365 119.070 -0.047 0.000 2.319 134 H HA -0.182 4.374 4.556 -0.001 0.000 0.299 134 H C 1.054 176.260 175.328 -0.202 0.000 1.092 134 H CA 1.709 57.702 56.048 -0.091 0.000 1.302 134 H CB -0.382 29.347 29.762 -0.054 0.000 1.373 134 H HN 0.465 nan 8.280 nan 0.000 0.497 135 Q N 0.206 119.442 119.800 -0.940 0.000 2.124 135 Q HA -0.127 4.212 4.340 -0.001 0.000 0.202 135 Q C 2.644 177.998 176.000 -1.078 0.000 0.977 135 Q CA 1.559 56.816 55.803 -0.909 0.000 0.850 135 Q CB -0.105 28.021 28.738 -1.021 0.000 0.901 135 Q HN 0.492 nan 8.270 nan 0.000 0.429 136 M N 0.139 119.145 119.600 -0.990 0.000 2.099 136 M HA -0.173 4.307 4.480 -0.001 0.000 0.262 136 M C 2.241 178.222 176.300 -0.531 0.000 1.067 136 M CA 1.213 55.959 55.300 -0.923 0.000 1.124 136 M CB 0.006 32.290 32.600 -0.527 0.000 1.353 136 M HN 0.229 nan 8.290 nan 0.000 0.410 137 M N 0.308 119.717 119.600 -0.318 0.000 2.108 137 M HA -0.238 4.242 4.480 -0.001 0.000 0.261 137 M C 2.137 178.252 176.300 -0.309 0.000 1.066 137 M CA 1.894 57.056 55.300 -0.230 0.000 1.107 137 M CB -0.625 31.915 32.600 -0.101 0.000 1.356 137 M HN 0.214 nan 8.290 nan 0.000 0.406 138 R N -0.750 119.590 120.500 -0.268 0.000 2.105 138 R HA -0.124 4.215 4.340 -0.001 0.000 0.239 138 R C 1.768 177.934 176.300 -0.223 0.000 1.135 138 R CA 1.855 57.829 56.100 -0.210 0.000 0.967 138 R CB -0.336 29.880 30.300 -0.140 0.000 0.861 138 R HN 0.399 nan 8.270 nan 0.000 0.442 139 V N -0.016 119.729 119.914 -0.282 0.000 2.453 139 V HA -0.169 3.951 4.120 -0.001 0.000 0.247 139 V C 2.338 178.312 176.094 -0.199 0.000 1.048 139 V CA 1.247 63.442 62.300 -0.174 0.000 1.049 139 V CB -0.060 31.676 31.823 -0.144 0.000 0.672 139 V HN 0.146 nan 8.190 nan 0.000 0.457 140 V N -0.081 119.668 119.914 -0.275 0.000 2.270 140 V HA -0.235 3.885 4.120 -0.001 0.000 0.245 140 V C 2.396 178.316 176.094 -0.289 0.000 1.043 140 V CA 2.108 64.251 62.300 -0.262 0.000 1.014 140 V CB -0.581 31.057 31.823 -0.308 0.000 0.645 140 V HN 0.521 nan 8.190 nan 0.000 0.447 141 L N 0.150 121.102 121.223 -0.453 0.000 1.990 141 L HA -0.209 4.130 4.340 -0.001 0.000 0.213 141 L C 2.226 178.940 176.870 -0.259 0.000 1.072 141 L CA 2.106 56.708 54.840 -0.397 0.000 0.755 141 L CB -0.639 41.168 42.059 -0.419 0.000 0.889 141 L HN 0.281 nan 8.230 nan 0.000 0.432 142 I N -0.694 119.742 120.570 -0.223 0.000 2.208 142 I HA -0.307 3.863 4.170 -0.001 0.000 0.245 142 I C 2.572 178.537 176.117 -0.254 0.000 1.097 142 I CA 1.700 62.901 61.300 -0.165 0.000 1.363 142 I CB -0.292 37.681 38.000 -0.045 0.000 1.051 142 I HN 0.496 nan 8.210 nan 0.000 0.413 143 E N 0.315 120.221 120.200 -0.490 0.000 2.077 143 E HA -0.322 4.027 4.350 -0.001 0.000 0.193 143 E C 2.093 178.585 176.600 -0.179 0.000 0.989 143 E CA 1.632 57.618 56.400 -0.690 0.000 0.800 143 E CB -0.096 29.219 29.700 -0.641 0.000 0.746 143 E HN 0.515 nan 8.360 nan 0.000 0.452 144 Q N 0.135 119.884 119.800 -0.085 0.000 2.170 144 Q HA -0.077 4.263 4.340 -0.001 0.000 0.203 144 Q C 2.133 178.108 176.000 -0.042 0.000 0.976 144 Q CA 1.145 56.961 55.803 0.021 0.000 0.858 144 Q CB -0.095 28.770 28.738 0.212 0.000 0.907 144 Q HN 0.131 nan 8.270 nan 0.000 0.433 145 V N -0.018 119.839 119.914 -0.095 0.000 2.307 145 V HA -0.253 3.866 4.120 -0.001 0.000 0.245 145 V C 1.903 178.056 176.094 0.098 0.000 1.045 145 V CA 2.025 64.286 62.300 -0.066 0.000 1.024 145 V CB -0.792 30.971 31.823 -0.099 0.000 0.651 145 V HN 0.525 nan 8.190 nan 0.000 0.449 146 Y N 1.167 121.441 120.300 -0.043 0.000 2.165 146 Y HA -0.294 4.256 4.550 -0.001 0.000 0.286 146 Y C 2.806 178.616 175.900 -0.151 0.000 1.155 146 Y CA 2.271 60.318 58.100 -0.088 0.000 1.164 146 Y CB -0.188 38.188 38.460 -0.140 0.000 0.978 146 Y HN 0.059 nan 8.280 nan 0.000 0.513 147 R N 0.404 120.806 120.500 -0.164 0.000 2.083 147 R HA -0.225 4.115 4.340 -0.001 0.000 0.237 147 R C 2.396 178.595 176.300 -0.169 0.000 1.137 147 R CA 1.539 57.585 56.100 -0.090 0.000 0.951 147 R CB -0.665 29.714 30.300 0.132 0.000 0.851 147 R HN 0.493 nan 8.270 nan 0.000 0.434 148 A N 0.039 122.756 122.820 -0.173 0.000 1.933 148 A HA -0.157 4.163 4.320 -0.001 0.000 0.218 148 A C 1.949 179.316 177.584 -0.361 0.000 1.175 148 A CA 1.268 53.149 52.037 -0.260 0.000 0.628 148 A CB -0.664 18.155 19.000 -0.300 0.000 0.814 148 A HN 0.374 nan 8.150 nan 0.000 0.444 149 F N 0.475 120.215 119.950 -0.350 0.000 2.102 149 F HA -0.142 4.384 4.527 -0.001 0.000 0.298 149 F C 2.406 177.918 175.800 -0.479 0.000 1.105 149 F CA 1.716 59.460 58.000 -0.428 0.000 1.239 149 F CB -0.110 38.513 39.000 -0.629 0.000 0.991 149 F HN 0.038 nan 8.300 nan 0.000 0.474 150 K N 0.534 120.649 120.400 -0.474 0.000 2.044 150 K HA -0.187 4.132 4.320 -0.001 0.000 0.210 150 K C 2.147 178.663 176.600 -0.140 0.000 1.049 150 K CA 1.620 57.699 56.287 -0.348 0.000 0.927 150 K CB -1.075 31.158 32.500 -0.446 0.000 0.713 150 K HN 0.334 nan 8.250 nan 0.000 0.443 151 I N 0.920 121.414 120.570 -0.126 0.000 2.127 151 I HA -0.288 3.881 4.170 -0.001 0.000 0.241 151 I C 2.610 178.681 176.117 -0.077 0.000 1.075 151 I CA 1.308 62.560 61.300 -0.081 0.000 1.334 151 I CB -0.305 37.642 38.000 -0.089 0.000 1.040 151 I HN 0.124 nan 8.210 nan 0.000 0.405 152 M N -0.323 119.211 119.600 -0.110 0.000 2.202 152 M HA -0.185 4.294 4.480 -0.001 0.000 0.262 152 M C 2.071 178.361 176.300 -0.017 0.000 1.063 152 M CA 1.553 56.801 55.300 -0.085 0.000 1.097 152 M CB -0.300 32.214 32.600 -0.143 0.000 1.382 152 M HN 0.160 nan 8.290 nan 0.000 0.413 153 R N -0.329 120.178 120.500 0.012 0.000 2.280 153 R HA 0.131 4.471 4.340 -0.001 0.000 0.195 153 R C 1.079 177.404 176.300 0.042 0.000 0.935 153 R CA 0.775 56.913 56.100 0.063 0.000 1.033 153 R CB -0.070 30.318 30.300 0.146 0.000 0.964 153 R HN 0.560 nan 8.270 nan 0.000 0.489 154 G N 2.240 111.048 108.800 0.013 0.000 2.221 154 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.265 154 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.265 154 G C -0.340 174.578 174.900 0.031 0.000 1.041 154 G CA 0.329 45.438 45.100 0.015 0.000 0.807 154 G HN 0.378 nan 8.290 nan 0.000 0.502 155 E N 0.084 120.306 120.200 0.036 0.000 2.249 155 E HA 0.576 4.925 4.350 -0.001 0.000 0.280 155 E C 0.782 177.422 176.600 0.066 0.000 1.016 155 E CA -0.167 56.267 56.400 0.057 0.000 0.830 155 E CB 1.227 30.973 29.700 0.076 0.000 1.081 155 E HN 0.610 nan 8.360 nan 0.000 0.395 156 A N 3.477 126.347 122.820 0.083 0.000 2.524 156 A HA 0.239 4.558 4.320 -0.001 0.000 0.250 156 A C -0.807 176.894 177.584 0.195 0.000 1.078 156 A CA 0.640 52.738 52.037 0.102 0.000 0.761 156 A CB -0.185 18.865 19.000 0.083 0.000 1.012 156 A HN 0.625 nan 8.150 nan 0.000 0.500 157 Y N 0.000 120.302 120.300 0.003 0.000 2.660 157 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 157 Y CA 0.000 58.108 58.100 0.013 0.000 1.940 157 Y CB 0.000 38.438 38.460 -0.036 0.000 1.050 157 Y HN 0.000 nan 8.280 nan 0.000 0.758