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 3c85_1_A DATA FIRST_RESID 29 DATA SEQUENCE QLINPGHAQV LILGXGRIGT GAYDELRARY GKISLGIEIR EEAAQQHRSE DATA SEQUENCE GRNVISGDAT DPDFWERILD TGHVKLVLLA XPHHQGNQTA LEQLQRRNYK DATA SEQUENCE GQIAAIAEYP DQLEGLLESG VDAAFNIYSE AGSGFARHVC KQLEPQFTSI 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 29 Q HA 0.000 nan 4.340 nan 0.000 0.214 29 Q C 0.000 175.971 176.000 -0.049 0.000 1.003 29 Q CA 0.000 55.787 55.803 -0.027 0.000 1.022 29 Q CB 0.000 28.727 28.738 -0.019 0.000 1.108 30 L N 1.520 122.713 121.223 -0.050 0.000 2.467 30 L HA 0.394 4.734 4.340 -0.001 0.000 0.270 30 L C 0.198 177.018 176.870 -0.083 0.000 1.205 30 L CA -0.223 54.575 54.840 -0.071 0.000 0.828 30 L CB 0.582 42.610 42.059 -0.052 0.000 1.101 30 L HN 0.329 nan 8.230 nan 0.000 0.479 31 I N 2.602 123.097 120.570 -0.124 0.000 2.354 31 I HA 0.179 4.348 4.170 -0.001 0.000 0.286 31 I C -0.190 175.869 176.117 -0.096 0.000 1.007 31 I CA -0.335 60.889 61.300 -0.125 0.000 1.167 31 I CB 1.296 39.166 38.000 -0.216 0.000 1.320 31 I HN 0.483 nan 8.210 nan 0.000 0.458 32 N N 9.075 127.738 118.700 -0.061 0.000 2.439 32 N HA 0.323 5.062 4.740 -0.001 0.000 0.249 32 N C -1.571 173.918 175.510 -0.036 0.000 1.003 32 N CA -2.022 51.001 53.050 -0.045 0.000 0.942 32 N CB 1.335 39.799 38.487 -0.039 0.000 1.115 32 N HN 0.320 nan 8.380 nan 0.000 0.505 33 P HA 0.169 nan 4.420 nan 0.000 0.245 33 P C 0.806 178.096 177.300 -0.017 0.000 1.212 33 P CA 0.315 63.411 63.100 -0.007 0.000 0.774 33 P CB 0.053 31.763 31.700 0.018 0.000 0.999 34 G N 1.756 110.523 108.800 -0.056 0.000 2.583 34 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.292 34 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.292 34 G C 0.754 175.491 174.900 -0.271 0.000 1.203 34 G CA 0.345 45.342 45.100 -0.172 0.000 0.987 34 G HN 0.393 nan 8.290 nan 0.000 0.554 35 H N 1.666 120.647 119.070 -0.148 0.000 2.539 35 H HA 0.434 4.990 4.556 -0.001 0.000 0.267 35 H C 1.812 177.012 175.328 -0.213 0.000 0.982 35 H CA 0.756 56.600 56.048 -0.340 0.000 1.146 35 H CB -0.561 29.041 29.762 -0.266 0.000 1.382 35 H HN 0.821 nan 8.280 nan 0.000 0.577 36 A N 1.339 124.159 122.820 0.001 0.000 2.546 36 A HA -0.000 4.319 4.320 -0.001 0.000 0.243 36 A C 1.051 178.662 177.584 0.044 0.000 1.063 36 A CA 0.089 52.139 52.037 0.021 0.000 0.757 36 A CB 0.325 19.344 19.000 0.033 0.000 0.991 36 A HN 0.460 nan 8.150 nan 0.000 0.503 37 Q N 1.095 120.910 119.800 0.025 0.000 2.378 37 Q HA 0.194 4.533 4.340 -0.001 0.000 0.216 37 Q C -0.604 175.417 176.000 0.036 0.000 0.892 37 Q CA 0.348 56.178 55.803 0.046 0.000 0.931 37 Q CB 0.766 29.506 28.738 0.003 0.000 1.086 37 Q HN 0.577 nan 8.270 nan 0.000 0.528 38 V N 1.621 121.539 119.914 0.007 0.000 2.531 38 V HA 0.293 4.413 4.120 -0.001 0.000 0.301 38 V C -1.062 175.046 176.094 0.023 0.000 1.034 38 V CA -0.836 61.468 62.300 0.007 0.000 0.865 38 V CB 2.005 33.806 31.823 -0.038 0.000 0.995 38 V HN 0.069 nan 8.190 nan 0.000 0.424 39 L N 6.255 127.499 121.223 0.035 0.000 2.272 39 L HA 0.620 4.959 4.340 -0.001 0.000 0.289 39 L C -0.457 176.444 176.870 0.052 0.000 1.032 39 L CA 0.034 54.902 54.840 0.046 0.000 0.810 39 L CB 1.140 43.230 42.059 0.051 0.000 1.205 39 L HN 0.528 nan 8.230 nan 0.000 0.422 40 I N 6.491 127.098 120.570 0.061 0.000 2.328 40 I HA 0.270 4.439 4.170 -0.001 0.000 0.287 40 I C -0.618 175.526 176.117 0.045 0.000 1.012 40 I CA -0.461 60.877 61.300 0.063 0.000 1.195 40 I CB 0.992 39.046 38.000 0.090 0.000 1.350 40 I HN 0.376 nan 8.210 nan 0.000 0.464 41 L N 7.188 128.440 121.223 0.049 0.000 2.268 41 L HA 0.671 5.011 4.340 -0.001 0.000 0.289 41 L C 0.743 177.621 176.870 0.013 0.000 1.064 41 L CA -0.115 54.742 54.840 0.029 0.000 0.824 41 L CB 0.365 42.472 42.059 0.080 0.000 1.202 41 L HN 0.920 nan 8.230 nan 0.000 0.433 45 R N -0.646 119.880 120.500 0.043 0.000 2.096 45 R HA 0.044 4.383 4.340 -0.001 0.000 0.235 45 R C 2.468 178.788 176.300 0.033 0.000 1.127 45 R CA 1.454 57.577 56.100 0.037 0.000 0.968 45 R CB -0.307 30.004 30.300 0.019 0.000 0.861 45 R HN 0.514 nan 8.270 nan 0.000 0.440 46 I N -0.082 120.501 120.570 0.021 0.000 2.113 46 I HA -0.183 3.986 4.170 -0.001 0.000 0.238 46 I C 2.604 178.744 176.117 0.038 0.000 1.070 46 I CA 1.594 62.904 61.300 0.017 0.000 1.332 46 I CB -0.818 37.181 38.000 -0.002 0.000 1.044 46 I HN 0.282 nan 8.210 nan 0.000 0.402 47 G N 0.173 108.996 108.800 0.039 0.000 2.442 47 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.219 47 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.219 47 G C 1.649 176.585 174.900 0.061 0.000 1.141 47 G CA 1.469 46.597 45.100 0.047 0.000 0.763 47 G HN 0.313 nan 8.290 nan 0.000 0.554 48 T N 0.863 115.444 114.554 0.045 0.000 2.777 48 T HA -0.009 4.340 4.350 -0.001 0.000 0.266 48 T C 2.516 177.277 174.700 0.101 0.000 1.040 48 T CA 1.332 63.463 62.100 0.051 0.000 1.141 48 T CB -0.515 68.416 68.868 0.106 0.000 0.868 48 T HN 0.344 nan 8.240 nan 0.000 0.444 49 G N 1.116 109.965 108.800 0.081 0.000 2.422 49 G HA2 -0.038 3.921 3.960 -0.001 0.000 0.218 49 G HA3 -0.038 3.921 3.960 -0.001 0.000 0.218 49 G C 1.814 176.771 174.900 0.094 0.000 1.146 49 G CA 0.897 46.046 45.100 0.081 0.000 0.769 49 G HN 0.574 nan 8.290 nan 0.000 0.547 50 A N 0.086 122.960 122.820 0.090 0.000 1.877 50 A HA -0.043 4.277 4.320 -0.001 0.000 0.216 50 A C 2.174 179.822 177.584 0.107 0.000 1.186 50 A CA 1.658 53.746 52.037 0.085 0.000 0.620 50 A CB -0.801 18.241 19.000 0.071 0.000 0.822 50 A HN 0.467 nan 8.150 nan 0.000 0.443 51 Y N 0.946 121.250 120.300 0.006 0.000 2.114 51 Y HA -0.307 4.243 4.550 -0.001 0.000 0.282 51 Y C 1.982 177.892 175.900 0.017 0.000 1.165 51 Y CA 2.311 60.410 58.100 -0.002 0.000 1.148 51 Y CB -0.130 38.301 38.460 -0.049 0.000 0.972 51 Y HN 0.357 nan 8.280 nan 0.000 0.504 52 D N -0.310 120.274 120.400 0.306 0.000 2.144 52 D HA -0.150 4.489 4.640 -0.001 0.000 0.200 52 D C 2.039 178.399 176.300 0.099 0.000 0.978 52 D CA 1.471 55.600 54.000 0.214 0.000 0.833 52 D CB -0.312 40.585 40.800 0.161 0.000 0.961 52 D HN 0.446 nan 8.370 nan 0.000 0.470 53 E N 0.557 120.807 120.200 0.083 0.000 2.051 53 E HA -0.108 4.241 4.350 -0.001 0.000 0.192 53 E C 2.111 178.739 176.600 0.046 0.000 0.991 53 E CA 0.822 57.257 56.400 0.059 0.000 0.799 53 E CB -0.341 29.399 29.700 0.066 0.000 0.748 53 E HN 0.230 nan 8.360 nan 0.000 0.449 54 L N 0.176 121.432 121.223 0.054 0.000 2.046 54 L HA -0.133 4.206 4.340 -0.001 0.000 0.208 54 L C 2.884 179.787 176.870 0.054 0.000 1.077 54 L CA 1.646 56.550 54.840 0.106 0.000 0.747 54 L CB -0.536 41.544 42.059 0.034 0.000 0.896 54 L HN 0.155 nan 8.230 nan 0.000 0.432 55 R N 0.531 121.002 120.500 -0.047 0.000 2.091 55 R HA -0.204 4.136 4.340 -0.001 0.000 0.238 55 R C 2.304 178.600 176.300 -0.006 0.000 1.136 55 R CA 1.520 57.596 56.100 -0.041 0.000 0.959 55 R CB -0.252 30.040 30.300 -0.013 0.000 0.856 55 R HN 0.353 nan 8.270 nan 0.000 0.437 56 A N 0.743 123.559 122.820 -0.006 0.000 1.933 56 A HA -0.194 4.126 4.320 -0.001 0.000 0.218 56 A C 2.183 179.713 177.584 -0.091 0.000 1.175 56 A CA 1.623 53.643 52.037 -0.028 0.000 0.628 56 A CB -0.414 18.578 19.000 -0.013 0.000 0.814 56 A HN 0.406 nan 8.150 nan 0.000 0.444 57 R N -2.834 117.567 120.500 -0.165 0.000 2.090 57 R HA 0.054 4.394 4.340 -0.001 0.000 0.219 57 R C 0.999 176.982 176.300 -0.528 0.000 1.100 57 R CA 1.144 56.990 56.100 -0.422 0.000 0.991 57 R CB -0.055 29.851 30.300 -0.657 0.000 0.893 57 R HN 0.537 nan 8.270 nan 0.000 0.443 58 Y N -0.967 119.313 120.300 -0.034 0.000 2.500 58 Y HA 0.424 4.974 4.550 -0.001 0.000 0.246 58 Y C 0.887 176.759 175.900 -0.046 0.000 1.146 58 Y CA 0.160 58.237 58.100 -0.037 0.000 1.230 58 Y CB 1.246 39.681 38.460 -0.042 0.000 1.214 58 Y HN 0.319 nan 8.280 nan 0.000 0.526 59 G N 1.176 110.014 108.800 0.063 0.000 2.584 59 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.229 59 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.229 59 G C -0.374 174.523 174.900 -0.004 0.000 1.320 59 G CA -0.404 44.710 45.100 0.023 0.000 0.891 59 G HN 0.174 nan 8.290 nan 0.000 0.573 60 K N 1.210 121.602 120.400 -0.012 0.000 2.278 60 K HA 0.496 4.816 4.320 -0.001 0.000 0.237 60 K C 1.419 177.990 176.600 -0.049 0.000 1.229 60 K CA 0.668 56.937 56.287 -0.031 0.000 1.155 60 K CB -0.872 31.635 32.500 0.011 0.000 1.590 60 K HN 0.786 nan 8.250 nan 0.000 0.290 61 I N -2.028 118.487 120.570 -0.092 0.000 4.082 61 I HA 0.278 4.447 4.170 -0.001 0.000 0.337 61 I C -0.279 175.779 176.117 -0.097 0.000 1.352 61 I CA -0.625 60.630 61.300 -0.076 0.000 1.097 61 I CB 0.872 38.830 38.000 -0.071 0.000 1.048 61 I HN 0.018 nan 8.210 nan 0.000 0.393 62 S N 1.849 117.443 115.700 -0.177 0.000 2.578 62 S HA 0.732 5.201 4.470 -0.001 0.000 0.301 62 S C -0.935 173.673 174.600 0.012 0.000 1.091 62 S CA -0.526 57.582 58.200 -0.153 0.000 1.032 62 S CB 2.586 65.553 63.200 -0.388 0.000 1.064 62 S HN 0.258 nan 8.310 nan 0.000 0.508 63 L N 2.167 123.434 121.223 0.072 0.000 2.376 63 L HA 0.754 5.094 4.340 -0.001 0.000 0.275 63 L C 0.022 176.963 176.870 0.118 0.000 0.987 63 L CA -0.034 54.876 54.840 0.117 0.000 0.828 63 L CB 0.950 43.048 42.059 0.066 0.000 1.249 63 L HN 0.740 nan 8.230 nan 0.000 0.409 64 G N 5.736 114.609 108.800 0.123 0.000 2.377 64 G HA2 0.592 4.552 3.960 -0.001 0.000 0.299 64 G HA3 0.592 4.552 3.960 -0.001 0.000 0.299 64 G C -0.853 174.042 174.900 -0.009 0.000 1.150 64 G CA -0.459 44.663 45.100 0.037 0.000 0.847 64 G HN 0.452 nan 8.290 nan 0.000 0.501 65 I N 1.219 121.769 120.570 -0.034 0.000 2.406 65 I HA 0.462 4.631 4.170 -0.001 0.000 0.290 65 I C -0.558 175.488 176.117 -0.118 0.000 0.999 65 I CA -1.162 60.084 61.300 -0.090 0.000 1.124 65 I CB 1.572 39.479 38.000 -0.156 0.000 1.289 65 I HN 0.494 nan 8.210 nan 0.000 0.441 66 E N 5.220 125.349 120.200 -0.119 0.000 2.278 66 E HA 0.370 4.719 4.350 -0.001 0.000 0.272 66 E C -0.081 176.459 176.600 -0.100 0.000 0.890 66 E CA -0.439 55.914 56.400 -0.079 0.000 0.770 66 E CB 1.732 31.428 29.700 -0.006 0.000 1.212 66 E HN 0.570 nan 8.360 nan 0.000 0.415 67 I N 2.954 123.463 120.570 -0.101 0.000 2.493 67 I HA 0.001 4.170 4.170 -0.001 0.000 0.254 67 I C 0.389 176.470 176.117 -0.060 0.000 1.160 67 I CA 0.506 61.745 61.300 -0.101 0.000 1.445 67 I CB 0.226 38.172 38.000 -0.091 0.000 1.086 67 I HN 0.375 nan 8.210 nan 0.000 0.433 68 R N 1.555 122.031 120.500 -0.039 0.000 2.248 68 R HA 0.067 4.406 4.340 -0.001 0.000 0.337 68 R C 0.960 177.246 176.300 -0.024 0.000 1.085 68 R CA -0.133 55.950 56.100 -0.029 0.000 0.934 68 R CB 0.475 30.761 30.300 -0.023 0.000 1.034 68 R HN 0.304 nan 8.270 nan 0.000 0.465 69 E N 2.234 122.420 120.200 -0.025 0.000 2.085 69 E HA -0.296 4.053 4.350 -0.001 0.000 0.194 69 E C 1.540 178.128 176.600 -0.020 0.000 0.994 69 E CA 2.026 58.415 56.400 -0.019 0.000 0.801 69 E CB 0.242 29.932 29.700 -0.017 0.000 0.743 69 E HN 0.618 nan 8.360 nan 0.000 0.453 70 E N 1.154 121.338 120.200 -0.027 0.000 2.106 70 E HA -0.120 4.230 4.350 -0.001 0.000 0.192 70 E C 1.865 178.433 176.600 -0.054 0.000 0.984 70 E CA 1.346 57.724 56.400 -0.036 0.000 0.806 70 E CB -0.330 29.348 29.700 -0.036 0.000 0.750 70 E HN 0.180 nan 8.360 nan 0.000 0.458 71 A N 1.222 124.009 122.820 -0.055 0.000 1.930 71 A HA 0.110 4.430 4.320 -0.001 0.000 0.217 71 A C 2.503 180.057 177.584 -0.050 0.000 1.175 71 A CA 1.887 53.868 52.037 -0.093 0.000 0.627 71 A CB -0.970 17.995 19.000 -0.059 0.000 0.815 71 A HN 0.449 nan 8.150 nan 0.000 0.443 72 A N -0.872 121.961 122.820 0.022 0.000 1.898 72 A HA -0.206 4.114 4.320 -0.001 0.000 0.216 72 A C 2.200 179.806 177.584 0.037 0.000 1.181 72 A CA 1.708 53.786 52.037 0.068 0.000 0.620 72 A CB -0.595 18.423 19.000 0.029 0.000 0.819 72 A HN 0.627 nan 8.150 nan 0.000 0.442 73 Q N -1.066 118.732 119.800 -0.002 0.000 2.096 73 Q HA -0.300 4.040 4.340 -0.001 0.000 0.204 73 Q C 2.292 178.274 176.000 -0.029 0.000 0.982 73 Q CA 2.065 57.861 55.803 -0.012 0.000 0.850 73 Q CB -0.146 28.580 28.738 -0.019 0.000 0.901 73 Q HN 0.689 nan 8.270 nan 0.000 0.422 74 Q N -0.273 119.484 119.800 -0.072 0.000 2.050 74 Q HA -0.209 4.130 4.340 -0.001 0.000 0.202 74 Q C 1.814 177.742 176.000 -0.120 0.000 0.980 74 Q CA 1.890 57.622 55.803 -0.118 0.000 0.840 74 Q CB -0.339 28.293 28.738 -0.177 0.000 0.898 74 Q HN 0.534 nan 8.270 nan 0.000 0.424 75 H N -0.000 119.023 119.070 -0.078 0.000 2.352 75 H HA -0.069 4.487 4.556 -0.001 0.000 0.299 75 H C 2.087 177.354 175.328 -0.102 0.000 1.097 75 H CA 1.856 57.835 56.048 -0.115 0.000 1.311 75 H CB 0.029 29.699 29.762 -0.154 0.000 1.377 75 H HN 0.320 nan 8.280 nan 0.000 0.504 76 R N 0.420 120.954 120.500 0.057 0.000 2.096 76 R HA -0.096 4.244 4.340 -0.001 0.000 0.235 76 R C 2.604 178.909 176.300 0.008 0.000 1.127 76 R CA 1.411 57.523 56.100 0.020 0.000 0.968 76 R CB -0.198 30.112 30.300 0.016 0.000 0.861 76 R HN 0.336 nan 8.270 nan 0.000 0.440 77 S N 0.771 116.469 115.700 -0.003 0.000 2.447 77 S HA -0.116 4.353 4.470 -0.001 0.000 0.233 77 S C 1.410 176.006 174.600 -0.007 0.000 1.006 77 S CA 0.981 59.176 58.200 -0.009 0.000 0.957 77 S CB 0.001 63.188 63.200 -0.021 0.000 0.773 77 S HN 0.358 nan 8.310 nan 0.000 0.507 78 E N 0.584 120.780 120.200 -0.006 0.000 2.479 78 E HA 0.311 4.661 4.350 -0.001 0.000 0.193 78 E C 1.196 177.802 176.600 0.011 0.000 1.049 78 E CA 0.196 56.596 56.400 -0.000 0.000 0.870 78 E CB -0.019 29.679 29.700 -0.003 0.000 0.944 78 E HN 0.714 nan 8.360 nan 0.000 0.492 79 G N 1.893 110.701 108.800 0.013 0.000 2.175 79 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.244 79 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.244 79 G C 0.207 175.128 174.900 0.035 0.000 0.982 79 G CA -0.304 44.813 45.100 0.028 0.000 0.641 79 G HN 0.143 nan 8.290 nan 0.000 0.527 80 R N 0.284 120.766 120.500 -0.030 0.000 2.410 80 R HA 0.354 4.693 4.340 -0.001 0.000 0.288 80 R C -0.560 175.705 176.300 -0.058 0.000 1.051 80 R CA -0.686 55.321 56.100 -0.156 0.000 1.021 80 R CB 0.323 30.283 30.300 -0.565 0.000 1.032 80 R HN 0.090 nan 8.270 nan 0.000 0.481 81 N N 1.919 120.670 118.700 0.084 0.000 2.448 81 N HA 0.138 4.877 4.740 -0.001 0.000 0.250 81 N C -1.143 174.392 175.510 0.041 0.000 1.136 81 N CA 0.078 53.184 53.050 0.093 0.000 0.953 81 N CB 0.996 39.572 38.487 0.148 0.000 1.251 81 N HN 0.195 nan 8.380 nan 0.000 0.502 82 V N 3.580 123.482 119.914 -0.019 0.000 2.638 82 V HA 0.520 4.639 4.120 -0.001 0.000 0.306 82 V C 0.157 176.251 176.094 -0.001 0.000 1.052 82 V CA -0.961 61.313 62.300 -0.043 0.000 0.885 82 V CB 1.749 33.497 31.823 -0.125 0.000 0.999 82 V HN 0.422 nan 8.190 nan 0.000 0.424 83 I N 1.782 122.356 120.570 0.007 0.000 2.693 83 I HA 0.870 5.040 4.170 -0.001 0.000 0.303 83 I C 0.301 176.420 176.117 0.005 0.000 1.025 83 I CA -0.514 60.798 61.300 0.020 0.000 1.086 83 I CB 2.410 40.435 38.000 0.041 0.000 1.268 83 I HN 0.613 nan 8.210 nan 0.000 0.440 84 S N 2.915 118.618 115.700 0.006 0.000 2.584 84 S HA 0.918 5.388 4.470 -0.001 0.000 0.273 84 S C 0.049 174.622 174.600 -0.044 0.000 1.311 84 S CA 0.034 58.217 58.200 -0.028 0.000 1.034 84 S CB 1.150 64.338 63.200 -0.019 0.000 0.939 84 S HN 1.489 nan 8.310 nan 0.000 0.513 85 G N 0.347 109.038 108.800 -0.183 0.000 2.340 85 G HA2 0.349 4.309 3.960 -0.001 0.000 0.298 85 G HA3 0.349 4.309 3.960 -0.001 0.000 0.298 85 G C -2.274 172.275 174.900 -0.585 0.000 1.498 85 G CA -0.818 44.060 45.100 -0.369 0.000 0.847 85 G HN 0.729 nan 8.290 nan 0.000 0.594 86 D N 0.522 120.573 120.400 -0.581 0.000 2.454 86 D HA 0.553 5.192 4.640 -0.001 0.000 0.225 86 D C 1.232 177.224 176.300 -0.513 0.000 1.081 86 D CA 0.190 53.956 54.000 -0.391 0.000 0.864 86 D CB 1.239 41.951 40.800 -0.147 0.000 1.040 86 D HN 0.656 nan 8.370 nan 0.000 0.517 87 A N 2.803 125.321 122.820 -0.503 0.000 2.216 87 A HA -0.091 4.229 4.320 -0.001 0.000 0.214 87 A C 1.804 179.573 177.584 0.309 0.000 1.160 87 A CA 1.556 53.480 52.037 -0.188 0.000 0.725 87 A CB -0.537 18.436 19.000 -0.046 0.000 0.784 87 A HN 0.604 nan 8.150 nan 0.000 0.472 88 T N -3.299 111.339 114.554 0.140 0.000 3.100 88 T HA 0.064 4.414 4.350 -0.001 0.000 0.253 88 T C 0.309 175.130 174.700 0.203 0.000 1.118 88 T CA 0.401 62.603 62.100 0.171 0.000 1.058 88 T CB -0.133 68.787 68.868 0.087 0.000 0.953 88 T HN 0.241 nan 8.240 nan 0.000 0.515 89 D N 2.537 123.076 120.400 0.230 0.000 2.317 89 D HA 0.285 4.924 4.640 -0.001 0.000 0.234 89 D C -1.509 175.008 176.300 0.362 0.000 1.112 89 D CA -2.665 51.468 54.000 0.221 0.000 0.840 89 D CB 2.115 43.005 40.800 0.149 0.000 1.078 89 D HN -0.043 nan 8.370 nan 0.000 0.486 90 P HA -0.146 nan 4.420 nan 0.000 0.217 90 P C 0.536 177.984 177.300 0.246 0.000 1.148 90 P CA 0.924 64.185 63.100 0.269 0.000 0.828 90 P CB 0.528 32.313 31.700 0.142 0.000 0.783 91 D N -1.381 119.130 120.400 0.184 0.000 2.178 91 D HA -0.113 4.527 4.640 -0.001 0.000 0.202 91 D C 1.683 178.053 176.300 0.116 0.000 0.974 91 D CA 0.606 54.681 54.000 0.125 0.000 0.841 91 D CB -0.953 39.904 40.800 0.094 0.000 0.953 91 D HN 0.139 nan 8.370 nan 0.000 0.478 92 F N -0.090 119.864 119.950 0.007 0.000 2.075 92 F HA -0.162 4.364 4.527 -0.001 0.000 0.297 92 F C 1.779 177.479 175.800 -0.167 0.000 1.113 92 F CA 1.411 59.334 58.000 -0.129 0.000 1.218 92 F CB -0.577 38.274 39.000 -0.247 0.000 0.984 92 F HN -0.051 nan 8.300 nan 0.000 0.472 93 W N 0.955 122.234 121.300 -0.036 0.000 2.392 93 W HA -0.095 4.565 4.660 -0.001 0.000 0.279 93 W C 2.325 178.748 176.519 -0.160 0.000 1.225 93 W CA 0.974 58.235 57.345 -0.140 0.000 1.233 93 W CB -0.348 29.131 29.460 0.033 0.000 1.122 93 W HN 0.004 nan 8.180 nan 0.000 0.561 94 E N 0.204 120.448 120.200 0.074 0.000 2.274 94 E HA -0.100 4.250 4.350 -0.001 0.000 0.194 94 E C 1.846 178.412 176.600 -0.058 0.000 0.996 94 E CA 0.806 57.223 56.400 0.028 0.000 0.840 94 E CB -0.113 29.611 29.700 0.040 0.000 0.772 94 E HN 0.430 nan 8.360 nan 0.000 0.491 95 R N -0.062 120.337 120.500 -0.168 0.000 2.236 95 R HA 0.130 4.470 4.340 -0.001 0.000 0.208 95 R C 0.836 177.004 176.300 -0.220 0.000 1.036 95 R CA 0.228 56.206 56.100 -0.203 0.000 1.001 95 R CB 0.196 30.332 30.300 -0.273 0.000 0.896 95 R HN 0.055 nan 8.270 nan 0.000 0.464 96 I N 2.402 122.826 120.570 -0.244 0.000 2.371 96 I HA 0.043 4.212 4.170 -0.001 0.000 0.290 96 I C -0.403 175.676 176.117 -0.063 0.000 1.028 96 I CA -0.852 60.330 61.300 -0.196 0.000 1.345 96 I CB 0.980 38.830 38.000 -0.249 0.000 1.407 96 I HN -0.139 nan 8.210 nan 0.000 0.501 97 L N 6.930 128.121 121.223 -0.052 0.000 2.513 97 L HA -0.011 4.328 4.340 -0.001 0.000 0.272 97 L C 1.255 178.134 176.870 0.015 0.000 1.187 97 L CA 0.617 55.447 54.840 -0.017 0.000 0.895 97 L CB -0.346 41.701 42.059 -0.020 0.000 1.147 97 L HN 0.503 nan 8.230 nan 0.000 0.483 98 D N 0.234 120.647 120.400 0.021 0.000 2.309 98 D HA -0.079 4.561 4.640 -0.001 0.000 0.212 98 D C 0.842 177.158 176.300 0.026 0.000 0.968 98 D CA 0.849 54.870 54.000 0.036 0.000 0.882 98 D CB -0.073 40.744 40.800 0.028 0.000 0.918 98 D HN 0.712 nan 8.370 nan 0.000 0.503 99 T N -1.294 113.267 114.554 0.011 0.000 2.851 99 T HA 0.554 4.904 4.350 -0.001 0.000 0.298 99 T C 0.462 175.176 174.700 0.023 0.000 0.977 99 T CA -0.371 61.727 62.100 -0.004 0.000 1.126 99 T CB 1.768 70.629 68.868 -0.011 0.000 0.916 99 T HN 0.113 nan 8.240 nan 0.000 0.529 100 G N 1.627 110.431 108.800 0.007 0.000 2.405 100 G HA2 0.240 4.199 3.960 -0.001 0.000 0.303 100 G HA3 0.240 4.199 3.960 -0.001 0.000 0.303 100 G C -0.448 174.488 174.900 0.060 0.000 1.644 100 G CA -0.963 44.207 45.100 0.118 0.000 0.899 100 G HN 0.817 nan 8.290 nan 0.000 0.667 101 H N 0.583 119.679 119.070 0.043 0.000 2.592 101 H HA 0.196 4.752 4.556 -0.001 0.000 0.291 101 H C 0.752 176.126 175.328 0.076 0.000 1.052 101 H CA -0.165 55.916 56.048 0.055 0.000 1.175 101 H CB 0.577 30.374 29.762 0.058 0.000 1.378 101 H HN 0.159 nan 8.280 nan 0.000 0.576 102 V N 2.252 122.298 119.914 0.219 0.000 2.446 102 V HA -0.048 4.072 4.120 -0.001 0.000 0.276 102 V C 1.010 177.275 176.094 0.285 0.000 1.030 102 V CA 0.583 63.017 62.300 0.223 0.000 1.033 102 V CB 1.032 32.982 31.823 0.211 0.000 0.993 102 V HN 0.450 nan 8.190 nan 0.000 0.477 103 K N 3.886 124.407 120.400 0.202 0.000 2.367 103 K HA 0.338 4.657 4.320 -0.001 0.000 0.195 103 K C -0.347 176.374 176.600 0.203 0.000 1.060 103 K CA -0.063 56.314 56.287 0.151 0.000 1.022 103 K CB 0.736 33.272 32.500 0.060 0.000 0.894 103 K HN 0.436 nan 8.250 nan 0.000 0.540 104 L N 0.735 122.086 121.223 0.214 0.000 2.505 104 L HA 0.362 4.702 4.340 -0.001 0.000 0.266 104 L C -1.654 175.289 176.870 0.122 0.000 0.954 104 L CA -0.761 54.186 54.840 0.178 0.000 0.852 104 L CB 2.212 44.316 42.059 0.075 0.000 1.282 104 L HN -0.302 nan 8.230 nan 0.000 0.403 105 V N 5.841 125.814 119.914 0.098 0.000 2.417 105 V HA 0.498 4.617 4.120 -0.001 0.000 0.291 105 V C -0.199 175.927 176.094 0.054 0.000 1.024 105 V CA -0.559 61.745 62.300 0.007 0.000 0.861 105 V CB 1.684 33.420 31.823 -0.145 0.000 0.985 105 V HN 0.599 nan 8.190 nan 0.000 0.436 106 L N 5.798 127.055 121.223 0.057 0.000 2.272 106 L HA 0.513 4.852 4.340 -0.001 0.000 0.289 106 L C -0.473 176.436 176.870 0.066 0.000 1.032 106 L CA -0.446 54.435 54.840 0.069 0.000 0.810 106 L CB 1.286 43.386 42.059 0.070 0.000 1.205 106 L HN 0.441 nan 8.230 nan 0.000 0.422 107 L N 4.288 125.551 121.223 0.066 0.000 2.282 107 L HA 0.579 4.918 4.340 -0.001 0.000 0.287 107 L C 0.362 177.267 176.870 0.059 0.000 1.075 107 L CA -0.021 54.855 54.840 0.060 0.000 0.839 107 L CB 0.651 42.740 42.059 0.049 0.000 1.219 107 L HN 0.735 nan 8.230 nan 0.000 0.434 111 H N 0.367 119.464 119.070 0.044 0.000 2.505 111 H HA 0.423 4.979 4.556 -0.001 0.000 0.338 111 H C 1.342 176.717 175.328 0.079 0.000 1.057 111 H CA -0.242 55.844 56.048 0.064 0.000 1.202 111 H CB 1.387 31.172 29.762 0.039 0.000 1.466 111 H HN 0.009 nan 8.280 nan 0.000 0.499 112 H N 2.940 121.845 119.070 -0.275 0.000 2.352 112 H HA -0.165 4.390 4.556 -0.001 0.000 0.299 112 H C 1.831 177.036 175.328 -0.205 0.000 1.097 112 H CA 2.534 58.470 56.048 -0.188 0.000 1.311 112 H CB 0.318 30.002 29.762 -0.130 0.000 1.377 112 H HN 0.634 nan 8.280 nan 0.000 0.504 113 Q N 0.421 119.869 119.800 -0.586 0.000 2.226 113 Q HA -0.028 4.312 4.340 -0.001 0.000 0.204 113 Q C 2.513 178.398 176.000 -0.190 0.000 0.975 113 Q CA 1.642 57.211 55.803 -0.390 0.000 0.866 113 Q CB -0.946 27.676 28.738 -0.192 0.000 0.915 113 Q HN 0.612 nan 8.270 nan 0.000 0.440 114 G N 0.513 109.270 108.800 -0.072 0.000 2.440 114 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.218 114 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.218 114 G C 1.414 176.296 174.900 -0.030 0.000 1.154 114 G CA 0.814 45.927 45.100 0.021 0.000 0.767 114 G HN 0.381 nan 8.290 nan 0.000 0.552 115 N N 0.275 118.923 118.700 -0.087 0.000 2.120 115 N HA -0.087 4.652 4.740 -0.001 0.000 0.188 115 N C 2.369 177.816 175.510 -0.106 0.000 1.024 115 N CA 0.898 53.906 53.050 -0.070 0.000 0.852 115 N CB -0.243 38.213 38.487 -0.052 0.000 1.003 115 N HN 0.279 nan 8.380 nan 0.000 0.424 116 Q N 0.392 120.064 119.800 -0.214 0.000 2.050 116 Q HA -0.036 4.303 4.340 -0.001 0.000 0.202 116 Q C 1.871 177.814 176.000 -0.095 0.000 0.980 116 Q CA 1.244 56.944 55.803 -0.171 0.000 0.840 116 Q CB -0.634 27.959 28.738 -0.242 0.000 0.898 116 Q HN 0.405 nan 8.270 nan 0.000 0.424 117 T N 1.239 115.750 114.554 -0.071 0.000 2.777 117 T HA -0.080 4.270 4.350 -0.001 0.000 0.266 117 T C 1.870 176.559 174.700 -0.019 0.000 1.040 117 T CA 1.266 63.350 62.100 -0.027 0.000 1.141 117 T CB -0.232 68.641 68.868 0.010 0.000 0.868 117 T HN 0.386 nan 8.240 nan 0.000 0.444 118 A N 1.555 124.384 122.820 0.015 0.000 1.908 118 A HA -0.046 4.273 4.320 -0.001 0.000 0.218 118 A C 2.253 179.778 177.584 -0.099 0.000 1.181 118 A CA 1.467 53.536 52.037 0.053 0.000 0.627 118 A CB -0.882 18.201 19.000 0.138 0.000 0.818 118 A HN 0.424 nan 8.150 nan 0.000 0.445 119 L N 0.209 121.383 121.223 -0.081 0.000 2.012 119 L HA -0.197 4.143 4.340 -0.001 0.000 0.210 119 L C 2.161 178.945 176.870 -0.143 0.000 1.073 119 L CA 2.613 57.392 54.840 -0.102 0.000 0.748 119 L CB -0.715 41.310 42.059 -0.057 0.000 0.891 119 L HN 0.541 nan 8.230 nan 0.000 0.431 120 E N -0.980 119.146 120.200 -0.123 0.000 2.118 120 E HA -0.255 4.095 4.350 -0.001 0.000 0.195 120 E C 2.156 178.635 176.600 -0.201 0.000 0.992 120 E CA 1.286 57.612 56.400 -0.124 0.000 0.804 120 E CB -0.148 29.503 29.700 -0.081 0.000 0.741 120 E HN 0.573 nan 8.360 nan 0.000 0.458 121 Q N 0.372 119.985 119.800 -0.312 0.000 2.079 121 Q HA -0.098 4.242 4.340 -0.001 0.000 0.200 121 Q C 2.409 177.982 176.000 -0.712 0.000 0.974 121 Q CA 0.960 56.443 55.803 -0.532 0.000 0.840 121 Q CB -0.285 27.961 28.738 -0.819 0.000 0.898 121 Q HN 0.352 nan 8.270 nan 0.000 0.430 122 L N 0.589 121.347 121.223 -0.775 0.000 2.046 122 L HA -0.236 4.104 4.340 -0.001 0.000 0.208 122 L C 2.530 179.255 176.870 -0.242 0.000 1.077 122 L CA 1.280 55.757 54.840 -0.606 0.000 0.747 122 L CB -0.282 41.500 42.059 -0.462 0.000 0.896 122 L HN 0.268 nan 8.230 nan 0.000 0.432 123 Q N -0.296 119.400 119.800 -0.174 0.000 2.124 123 Q HA -0.210 4.130 4.340 -0.001 0.000 0.202 123 Q C 2.097 178.050 176.000 -0.079 0.000 0.977 123 Q CA 1.495 57.249 55.803 -0.080 0.000 0.850 123 Q CB -0.099 28.600 28.738 -0.066 0.000 0.901 123 Q HN 0.542 nan 8.270 nan 0.000 0.429 124 R N -0.319 120.112 120.500 -0.114 0.000 2.299 124 R HA 0.076 4.415 4.340 -0.001 0.000 0.197 124 R C 1.066 177.329 176.300 -0.063 0.000 0.971 124 R CA 0.461 56.514 56.100 -0.078 0.000 1.030 124 R CB 0.148 30.407 30.300 -0.069 0.000 0.932 124 R HN -0.068 nan 8.270 nan 0.000 0.477 125 R N 0.942 121.392 120.500 -0.083 0.000 2.359 125 R HA 0.166 4.505 4.340 -0.001 0.000 0.231 125 R C -0.466 175.837 176.300 0.005 0.000 0.913 125 R CA 0.115 56.197 56.100 -0.030 0.000 1.075 125 R CB -0.302 29.984 30.300 -0.022 0.000 1.087 125 R HN 0.408 nan 8.270 nan 0.000 0.515 126 N N -0.839 117.858 118.700 -0.004 0.000 2.735 126 N HA -0.293 4.446 4.740 -0.001 0.000 0.248 126 N C -0.945 174.585 175.510 0.034 0.000 1.083 126 N CA 0.491 53.545 53.050 0.006 0.000 0.703 126 N CB -1.320 37.164 38.487 -0.006 0.000 1.005 126 N HN 0.327 nan 8.380 nan 0.000 0.550 127 Y N 1.184 121.452 120.300 -0.054 0.000 2.717 127 Y HA -0.037 4.513 4.550 -0.001 0.000 0.330 127 Y C 1.204 177.088 175.900 -0.026 0.000 1.217 127 Y CA 0.539 58.619 58.100 -0.033 0.000 1.506 127 Y CB 0.603 39.037 38.460 -0.044 0.000 1.268 127 Y HN 0.051 nan 8.280 nan 0.000 0.561 128 K N 4.236 124.276 120.400 -0.601 0.000 2.354 128 K HA 0.200 4.520 4.320 -0.001 0.000 0.194 128 K C 1.155 177.286 176.600 -0.781 0.000 1.038 128 K CA 0.352 56.312 56.287 -0.546 0.000 1.052 128 K CB 0.482 32.820 32.500 -0.270 0.000 0.861 128 K HN 0.886 nan 8.250 nan 0.000 0.535 129 G N 0.964 108.841 108.800 -1.538 0.000 2.546 129 G HA2 0.072 4.031 3.960 -0.001 0.000 0.239 129 G HA3 0.072 4.031 3.960 -0.001 0.000 0.239 129 G C -0.371 174.304 174.900 -0.374 0.000 1.476 129 G CA -0.357 44.312 45.100 -0.717 0.000 1.064 129 G HN 0.055 nan 8.290 nan 0.000 0.561 130 Q N -1.094 118.722 119.800 0.027 0.000 2.205 130 Q HA 0.615 4.955 4.340 -0.001 0.000 0.249 130 Q C -0.885 175.279 176.000 0.273 0.000 0.948 130 Q CA -0.202 55.671 55.803 0.118 0.000 0.895 130 Q CB 2.240 31.021 28.738 0.071 0.000 1.249 130 Q HN 0.343 nan 8.270 nan 0.000 0.458 131 I N 0.594 121.274 120.570 0.182 0.000 2.569 131 I HA 0.619 4.788 4.170 -0.001 0.000 0.290 131 I C -1.053 175.121 176.117 0.095 0.000 1.088 131 I CA -0.797 60.594 61.300 0.152 0.000 1.047 131 I CB 2.132 40.215 38.000 0.139 0.000 1.237 131 I HN 0.597 nan 8.210 nan 0.000 0.421 132 A N 4.299 127.176 122.820 0.095 0.000 2.380 132 A HA 1.004 5.324 4.320 -0.001 0.000 0.315 132 A C -0.971 176.667 177.584 0.091 0.000 1.101 132 A CA -0.510 51.585 52.037 0.096 0.000 0.771 132 A CB 1.834 20.930 19.000 0.160 0.000 1.287 132 A HN 0.856 nan 8.150 nan 0.000 0.436 133 A N 0.731 123.599 122.820 0.079 0.000 2.515 133 A HA 0.855 5.174 4.320 -0.001 0.000 0.296 133 A C -1.169 176.475 177.584 0.100 0.000 1.094 133 A CA -0.426 51.656 52.037 0.076 0.000 0.718 133 A CB 1.149 20.180 19.000 0.051 0.000 1.307 133 A HN 1.357 nan 8.150 nan 0.000 0.408 134 I N -0.002 120.624 120.570 0.093 0.000 2.619 134 I HA 0.753 4.923 4.170 -0.001 0.000 0.292 134 I C -0.232 175.917 176.117 0.053 0.000 1.100 134 I CA -0.282 61.069 61.300 0.087 0.000 1.043 134 I CB 1.955 40.002 38.000 0.077 0.000 1.239 134 I HN 1.121 nan 8.210 nan 0.000 0.420 135 A N 5.011 127.841 122.820 0.017 0.000 2.529 135 A HA 0.507 4.827 4.320 -0.001 0.000 0.296 135 A C -0.091 177.438 177.584 -0.092 0.000 1.205 135 A CA -0.497 51.529 52.037 -0.019 0.000 0.671 135 A CB 1.379 20.372 19.000 -0.010 0.000 1.301 135 A HN 0.718 nan 8.150 nan 0.000 0.450 136 E N -1.213 118.895 120.200 -0.153 0.000 2.190 136 E HA 0.082 4.431 4.350 -0.001 0.000 0.191 136 E C -0.844 175.514 176.600 -0.402 0.000 0.978 136 E CA 1.066 57.288 56.400 -0.297 0.000 0.839 136 E CB 0.115 29.493 29.700 -0.536 0.000 0.787 136 E HN 0.524 nan 8.360 nan 0.000 0.473 137 Y N -1.348 118.959 120.300 0.012 0.000 2.512 137 Y HA 0.221 4.770 4.550 -0.001 0.000 0.348 137 Y C -1.978 173.905 175.900 -0.027 0.000 0.990 137 Y CA -2.691 55.406 58.100 -0.004 0.000 1.033 137 Y CB 1.317 39.755 38.460 -0.037 0.000 1.259 137 Y HN -0.173 nan 8.280 nan 0.000 0.461 138 P HA -0.182 nan 4.420 nan 0.000 0.216 138 P C 0.887 178.213 177.300 0.044 0.000 1.153 138 P CA 2.189 65.334 63.100 0.075 0.000 0.858 138 P CB 0.277 32.015 31.700 0.065 0.000 0.789 139 D N -0.426 119.999 120.400 0.041 0.000 2.144 139 D HA -0.208 4.432 4.640 -0.001 0.000 0.199 139 D C 1.790 178.086 176.300 -0.006 0.000 0.984 139 D CA 1.400 55.404 54.000 0.006 0.000 0.834 139 D CB -1.236 39.554 40.800 -0.016 0.000 0.955 139 D HN 0.251 nan 8.370 nan 0.000 0.465 140 Q N -0.122 119.652 119.800 -0.043 0.000 2.084 140 Q HA -0.013 4.327 4.340 -0.001 0.000 0.202 140 Q C 2.554 178.545 176.000 -0.015 0.000 0.978 140 Q CA 0.888 56.596 55.803 -0.158 0.000 0.844 140 Q CB -0.081 28.379 28.738 -0.462 0.000 0.898 140 Q HN 0.358 nan 8.270 nan 0.000 0.426 141 L N 0.300 121.519 121.223 -0.007 0.000 2.027 141 L HA -0.175 4.164 4.340 -0.001 0.000 0.206 141 L C 2.482 179.349 176.870 -0.004 0.000 1.074 141 L CA 1.188 56.027 54.840 -0.002 0.000 0.745 141 L CB -0.437 41.612 42.059 -0.017 0.000 0.898 141 L HN 0.327 nan 8.230 nan 0.000 0.433 142 E N 0.313 120.512 120.200 -0.001 0.000 2.085 142 E HA -0.209 4.141 4.350 -0.001 0.000 0.194 142 E C 2.122 178.728 176.600 0.010 0.000 0.994 142 E CA 1.301 57.700 56.400 -0.002 0.000 0.801 142 E CB -0.157 29.543 29.700 0.000 0.000 0.743 142 E HN 0.464 nan 8.360 nan 0.000 0.453 143 G N 0.948 109.766 108.800 0.029 0.000 2.422 143 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.218 143 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.218 143 G C 1.557 176.487 174.900 0.050 0.000 1.146 143 G CA 0.743 45.871 45.100 0.047 0.000 0.769 143 G HN 0.200 nan 8.290 nan 0.000 0.547 144 L N -0.104 121.158 121.223 0.065 0.000 2.046 144 L HA -0.006 4.334 4.340 -0.001 0.000 0.208 144 L C 2.915 179.791 176.870 0.009 0.000 1.077 144 L CA 0.581 55.448 54.840 0.045 0.000 0.747 144 L CB -0.372 41.724 42.059 0.062 0.000 0.896 144 L HN 0.181 nan 8.230 nan 0.000 0.432 145 L N -0.557 120.661 121.223 -0.007 0.000 2.012 145 L HA -0.249 4.090 4.340 -0.001 0.000 0.210 145 L C 2.541 179.404 176.870 -0.012 0.000 1.073 145 L CA 1.472 56.299 54.840 -0.022 0.000 0.748 145 L CB -0.599 41.438 42.059 -0.037 0.000 0.891 145 L HN 0.303 nan 8.230 nan 0.000 0.431 146 E N -0.364 119.834 120.200 -0.004 0.000 2.118 146 E HA -0.179 4.171 4.350 -0.001 0.000 0.195 146 E C 2.165 178.763 176.600 -0.003 0.000 0.992 146 E CA 1.410 57.808 56.400 -0.003 0.000 0.804 146 E CB -0.024 29.677 29.700 0.002 0.000 0.741 146 E HN 0.349 nan 8.360 nan 0.000 0.458 147 S N -1.209 114.491 115.700 -0.001 0.000 2.562 147 S HA 0.086 4.556 4.470 -0.001 0.000 0.221 147 S C 1.205 175.800 174.600 -0.008 0.000 0.975 147 S CA 0.635 58.831 58.200 -0.005 0.000 0.918 147 S CB 0.795 63.991 63.200 -0.006 0.000 0.772 147 S HN 0.511 nan 8.310 nan 0.000 0.531 148 G N 1.067 109.863 108.800 -0.006 0.000 2.198 148 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.156 148 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.156 148 G C 0.135 175.037 174.900 0.003 0.000 1.012 148 G CA -0.211 44.886 45.100 -0.004 0.000 0.692 148 G HN 0.735 nan 8.290 nan 0.000 0.492 149 V N -1.759 118.156 119.914 0.001 0.000 3.003 149 V HA 0.576 4.695 4.120 -0.001 0.000 0.305 149 V C 1.068 177.159 176.094 -0.006 0.000 1.078 149 V CA 0.577 62.882 62.300 0.008 0.000 1.083 149 V CB 1.373 33.199 31.823 0.005 0.000 1.039 149 V HN 0.098 nan 8.190 nan 0.000 0.481 150 D N 2.317 122.720 120.400 0.005 0.000 2.213 150 D HA 0.266 4.906 4.640 -0.001 0.000 0.205 150 D C 0.696 176.969 176.300 -0.044 0.000 0.961 150 D CA 1.694 55.690 54.000 -0.007 0.000 0.853 150 D CB 0.756 41.567 40.800 0.018 0.000 0.967 150 D HN 0.913 nan 8.370 nan 0.000 0.496 151 A N 0.195 122.971 122.820 -0.073 0.000 2.520 151 A HA 0.682 5.001 4.320 -0.001 0.000 0.298 151 A C -1.505 175.874 177.584 -0.342 0.000 1.051 151 A CA -0.466 51.435 52.037 -0.226 0.000 0.690 151 A CB 2.153 21.085 19.000 -0.112 0.000 1.281 151 A HN 0.053 nan 8.150 nan 0.000 0.402 152 A N 1.293 123.743 122.820 -0.617 0.000 2.398 152 A HA 0.859 5.178 4.320 -0.001 0.000 0.301 152 A C -1.478 175.712 177.584 -0.657 0.000 1.041 152 A CA -0.322 51.454 52.037 -0.434 0.000 0.711 152 A CB 0.640 19.520 19.000 -0.200 0.000 1.240 152 A HN 0.840 nan 8.150 nan 0.000 0.420 153 F N 1.189 121.148 119.950 0.015 0.000 2.577 153 F HA 0.479 5.006 4.527 -0.001 0.000 0.318 153 F C 0.385 176.179 175.800 -0.010 0.000 1.065 153 F CA -0.893 57.111 58.000 0.006 0.000 0.929 153 F CB 1.968 40.971 39.000 0.005 0.000 1.237 153 F HN 0.605 nan 8.300 nan 0.000 0.468 154 N N 2.240 121.060 118.700 0.200 0.000 2.455 154 N HA 0.257 4.997 4.740 -0.001 0.000 0.280 154 N C 1.078 176.589 175.510 0.001 0.000 1.055 154 N CA -0.017 53.080 53.050 0.078 0.000 0.961 154 N CB 1.024 39.568 38.487 0.094 0.000 1.121 154 N HN 0.687 nan 8.380 nan 0.000 0.476 155 I N 3.274 123.751 120.570 -0.154 0.000 2.151 155 I HA -0.349 3.821 4.170 -0.001 0.000 0.243 155 I C 1.152 177.020 176.117 -0.415 0.000 1.080 155 I CA 1.606 62.688 61.300 -0.363 0.000 1.339 155 I CB -0.245 37.345 38.000 -0.684 0.000 1.039 155 I HN 0.606 nan 8.210 nan 0.000 0.409 156 Y N 0.127 120.415 120.300 -0.019 0.000 2.337 156 Y HA -0.101 4.448 4.550 -0.001 0.000 0.293 156 Y C 2.842 178.751 175.900 0.016 0.000 1.123 156 Y CA 0.904 58.996 58.100 -0.014 0.000 1.201 156 Y CB -0.771 37.667 38.460 -0.037 0.000 1.011 156 Y HN 0.045 nan 8.280 nan 0.000 0.545 157 S N 0.015 115.798 115.700 0.138 0.000 2.356 157 S HA -0.178 4.291 4.470 -0.001 0.000 0.223 157 S C 1.868 176.508 174.600 0.067 0.000 1.032 157 S CA 1.441 59.704 58.200 0.105 0.000 1.005 157 S CB -0.205 63.059 63.200 0.106 0.000 0.867 157 S HN 0.418 nan 8.310 nan 0.000 0.449 158 E N 1.681 121.900 120.200 0.032 0.000 2.077 158 E HA -0.080 4.269 4.350 -0.001 0.000 0.193 158 E C 2.402 179.008 176.600 0.011 0.000 0.989 158 E CA 1.145 57.538 56.400 -0.011 0.000 0.800 158 E CB -0.696 28.977 29.700 -0.044 0.000 0.746 158 E HN 0.478 nan 8.360 nan 0.000 0.452 159 A N 1.217 124.046 122.820 0.015 0.000 1.892 159 A HA -0.155 4.164 4.320 -0.001 0.000 0.218 159 A C 2.532 180.196 177.584 0.134 0.000 1.188 159 A CA 2.308 54.376 52.037 0.052 0.000 0.631 159 A CB -1.242 17.774 19.000 0.028 0.000 0.822 159 A HN 0.358 nan 8.150 nan 0.000 0.447 160 G N -1.111 107.780 108.800 0.152 0.000 2.418 160 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.217 160 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.217 160 G C 1.939 176.942 174.900 0.172 0.000 1.158 160 G CA 1.588 46.826 45.100 0.230 0.000 0.771 160 G HN 0.625 nan 8.290 nan 0.000 0.545 161 S N 0.556 116.305 115.700 0.082 0.000 2.353 161 S HA -0.024 4.446 4.470 -0.001 0.000 0.222 161 S C 2.522 177.108 174.600 -0.022 0.000 1.035 161 S CA 2.090 60.298 58.200 0.013 0.000 1.025 161 S CB -0.809 62.379 63.200 -0.019 0.000 0.902 161 S HN 0.439 nan 8.310 nan 0.000 0.440 162 G N 0.266 109.061 108.800 -0.007 0.000 2.408 162 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.217 162 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.217 162 G C 1.252 176.163 174.900 0.017 0.000 1.150 162 G CA 0.789 45.836 45.100 -0.089 0.000 0.776 162 G HN 0.542 nan 8.290 nan 0.000 0.542 163 F N 2.814 122.769 119.950 0.008 0.000 2.043 163 F HA -0.138 4.389 4.527 -0.001 0.000 0.297 163 F C 2.721 178.538 175.800 0.030 0.000 1.118 163 F CA 1.415 59.448 58.000 0.054 0.000 1.202 163 F CB -0.816 38.215 39.000 0.051 0.000 0.965 163 F HN 0.238 nan 8.300 nan 0.000 0.482 164 A N 0.423 123.139 122.820 -0.174 0.000 1.877 164 A HA -0.201 4.119 4.320 -0.001 0.000 0.216 164 A C 2.459 179.946 177.584 -0.161 0.000 1.186 164 A CA 1.755 53.627 52.037 -0.275 0.000 0.620 164 A CB -0.968 17.932 19.000 -0.167 0.000 0.822 164 A HN 0.482 nan 8.150 nan 0.000 0.443 165 R N -0.973 119.435 120.500 -0.154 0.000 2.094 165 R HA -0.239 4.100 4.340 -0.001 0.000 0.239 165 R C 2.053 178.270 176.300 -0.138 0.000 1.137 165 R CA 2.312 58.300 56.100 -0.187 0.000 0.943 165 R CB -0.497 29.627 30.300 -0.293 0.000 0.850 165 R HN 0.787 nan 8.270 nan 0.000 0.433 166 H N -1.143 117.933 119.070 0.010 0.000 2.423 166 H HA -0.048 4.507 4.556 -0.001 0.000 0.297 166 H C 2.092 177.423 175.328 0.006 0.000 1.075 166 H CA 1.101 57.163 56.048 0.023 0.000 1.342 166 H CB 0.214 30.012 29.762 0.062 0.000 1.395 166 H HN 0.014 nan 8.280 nan 0.000 0.530 167 V N 0.064 120.018 119.914 0.067 0.000 2.295 167 V HA -0.311 3.809 4.120 -0.001 0.000 0.246 167 V C 2.454 178.544 176.094 -0.006 0.000 1.049 167 V CA 1.659 63.955 62.300 -0.006 0.000 1.024 167 V CB -0.459 31.261 31.823 -0.173 0.000 0.648 167 V HN 0.645 nan 8.190 nan 0.000 0.447 168 C N -0.213 119.078 119.300 -0.014 0.000 2.429 168 C HA -0.134 4.325 4.460 -0.001 0.000 0.277 168 C C 2.737 177.727 174.990 -0.000 0.000 1.262 168 C CA 0.907 59.924 59.018 -0.002 0.000 1.733 168 C CB -0.986 26.764 27.740 0.018 0.000 2.010 168 C HN 0.553 nan 8.230 nan 0.000 0.483 169 K N 0.431 120.846 120.400 0.025 0.000 2.057 169 K HA -0.200 4.119 4.320 -0.001 0.000 0.206 169 K C 2.204 178.820 176.600 0.027 0.000 1.050 169 K CA 1.287 57.595 56.287 0.035 0.000 0.935 169 K CB -0.284 32.262 32.500 0.076 0.000 0.715 169 K HN 0.568 nan 8.250 nan 0.000 0.439 170 Q N 1.052 120.876 119.800 0.040 0.000 1.990 170 Q HA -0.106 4.234 4.340 -0.001 0.000 0.200 170 Q C 1.988 177.988 176.000 0.001 0.000 0.980 170 Q CA 1.316 57.133 55.803 0.024 0.000 0.832 170 Q CB 0.072 28.833 28.738 0.037 0.000 0.897 170 Q HN 0.258 nan 8.270 nan 0.000 0.427 171 L N 0.316 121.534 121.223 -0.008 0.000 2.418 171 L HA 0.040 4.380 4.340 -0.001 0.000 0.218 171 L C -0.036 176.793 176.870 -0.068 0.000 1.125 171 L CA 0.293 55.114 54.840 -0.033 0.000 0.835 171 L CB -0.232 41.809 42.059 -0.031 0.000 0.953 171 L HN 0.333 nan 8.230 nan 0.000 0.454 172 E N 0.298 120.455 120.200 -0.072 0.000 2.197 172 E HA -0.179 4.171 4.350 -0.001 0.000 0.184 172 E C -2.030 174.455 176.600 -0.191 0.000 1.439 172 E CA -0.419 55.919 56.400 -0.104 0.000 0.688 172 E CB -1.343 28.313 29.700 -0.073 0.000 1.090 172 E HN 0.386 nan 8.360 nan 0.000 0.341 173 P HA -0.057 nan 4.420 nan 0.000 0.271 173 P C -0.440 176.451 177.300 -0.682 0.000 1.218 173 P CA 0.324 63.084 63.100 -0.566 0.000 0.780 173 P CB 0.690 31.874 31.700 -0.859 0.000 0.901 174 Q N 2.266 121.736 119.800 -0.550 0.000 2.503 174 Q HA 0.330 4.669 4.340 -0.001 0.000 0.227 174 Q C -0.549 175.278 176.000 -0.288 0.000 1.109 174 Q CA -0.130 55.472 55.803 -0.336 0.000 0.922 174 Q CB 0.136 28.776 28.738 -0.165 0.000 1.249 174 Q HN 0.457 nan 8.270 nan 0.000 0.530 175 F N 0.063 120.004 119.950 -0.015 0.000 2.440 175 F HA 0.316 4.843 4.527 -0.000 0.000 0.328 175 F C 0.928 176.721 175.800 -0.012 0.000 1.070 175 F CA -0.988 57.003 58.000 -0.014 0.000 1.011 175 F CB 1.493 40.481 39.000 -0.018 0.000 1.226 175 F HN 0.093 nan 8.300 nan 0.000 0.491 176 T N 1.449 116.133 114.554 0.216 0.000 2.747 176 T HA 0.152 4.501 4.350 -0.001 0.000 0.301 176 T C -0.133 174.616 174.700 0.080 0.000 0.952 176 T CA -0.507 61.657 62.100 0.108 0.000 0.983 176 T CB 0.386 69.294 68.868 0.067 0.000 0.930 176 T HN 0.420 nan 8.240 nan 0.000 0.494 177 S N 4.398 120.140 115.700 0.071 0.000 2.531 177 S HA 0.328 4.798 4.470 -0.001 0.000 0.279 177 S C 0.310 174.916 174.600 0.009 0.000 1.305 177 S CA -0.563 57.658 58.200 0.035 0.000 1.058 177 S CB 0.128 63.352 63.200 0.039 0.000 0.899 177 S HN 0.440 nan 8.310 nan 0.000 0.493 178 I N 0.000 120.563 120.570 -0.012 0.000 2.984 178 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 178 I CA 0.000 61.291 61.300 -0.014 0.000 1.566 178 I CB 0.000 37.986 38.000 -0.023 0.000 1.214 178 I HN 0.000 nan 8.210 nan 0.000 0.494