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 2c9w_1_A DATA FIRST_RESID 32 DATA SEQUENCE QAARLAKALR ELGQTGWYWG SMTVNEAKEK LKEAPEGTFL IRDSSHSDYL DATA SEQUENCE LTISVKTSAG PTNLRIEYQD GKFRLDSIIC VKSKLKQFDS VVHLIDYYVQ DATA SEQUENCE MCKXXXXXXX XXXXXXXHLY LTKPLYTSAP SLQHLCRLTI NKCTGAIWGL DATA SEQUENCE PLPTRLKDYL EEYKFQV 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 32 Q HA 0.000 nan 4.340 nan 0.000 0.214 32 Q C 0.000 176.048 176.000 0.079 0.000 1.003 32 Q CA 0.000 55.836 55.803 0.055 0.000 1.022 32 Q CB 0.000 28.757 28.738 0.032 0.000 1.108 33 A N 1.098 123.955 122.820 0.062 0.000 1.933 33 A HA 0.062 4.394 4.320 0.020 0.000 0.218 33 A C 2.037 179.657 177.584 0.060 0.000 1.175 33 A CA 1.978 54.052 52.037 0.062 0.000 0.628 33 A CB -0.734 18.294 19.000 0.046 0.000 0.814 33 A HN 0.518 nan 8.150 nan 0.000 0.444 34 A N -0.144 122.708 122.820 0.053 0.000 1.902 34 A HA -0.168 4.164 4.320 0.020 0.000 0.217 34 A C 2.253 179.877 177.584 0.067 0.000 1.181 34 A CA 1.616 53.684 52.037 0.052 0.000 0.623 34 A CB -0.421 18.604 19.000 0.043 0.000 0.818 34 A HN 0.555 nan 8.150 nan 0.000 0.443 35 R N -1.310 119.240 120.500 0.083 0.000 2.075 35 R HA -0.040 4.312 4.340 0.020 0.000 0.232 35 R C 2.084 178.466 176.300 0.137 0.000 1.126 35 R CA 1.264 57.431 56.100 0.113 0.000 0.963 35 R CB -0.483 29.893 30.300 0.126 0.000 0.858 35 R HN 0.464 nan 8.270 nan 0.000 0.435 36 L N 0.823 122.126 121.223 0.133 0.000 2.083 36 L HA -0.062 4.290 4.340 0.020 0.000 0.209 36 L C 2.128 179.038 176.870 0.066 0.000 1.083 36 L CA 1.799 56.703 54.840 0.107 0.000 0.752 36 L CB -0.646 41.462 42.059 0.081 0.000 0.899 36 L HN 0.137 nan 8.230 nan 0.000 0.433 37 A N -0.582 122.273 122.820 0.059 0.000 1.902 37 A HA -0.256 4.076 4.320 0.020 0.000 0.217 37 A C 2.466 180.075 177.584 0.040 0.000 1.181 37 A CA 1.902 53.963 52.037 0.041 0.000 0.623 37 A CB -0.584 18.440 19.000 0.040 0.000 0.818 37 A HN 0.506 nan 8.150 nan 0.000 0.443 38 K N -0.328 120.107 120.400 0.058 0.000 2.097 38 K HA -0.035 4.297 4.320 0.020 0.000 0.205 38 K C 2.120 178.754 176.600 0.057 0.000 1.050 38 K CA 1.125 57.449 56.287 0.061 0.000 0.938 38 K CB -0.310 32.235 32.500 0.075 0.000 0.718 38 K HN 0.348 nan 8.250 nan 0.000 0.442 39 A N 1.280 124.143 122.820 0.072 0.000 1.902 39 A HA -0.096 4.236 4.320 0.020 0.000 0.217 39 A C 2.064 179.601 177.584 -0.077 0.000 1.181 39 A CA 1.193 53.249 52.037 0.031 0.000 0.623 39 A CB -0.495 18.608 19.000 0.170 0.000 0.818 39 A HN 0.315 nan 8.150 nan 0.000 0.443 40 L N -1.423 119.765 121.223 -0.059 0.000 2.179 40 L HA -0.058 4.294 4.340 0.020 0.000 0.208 40 L C 2.724 179.538 176.870 -0.094 0.000 1.096 40 L CA 1.088 55.854 54.840 -0.124 0.000 0.779 40 L CB -0.471 41.539 42.059 -0.082 0.000 0.922 40 L HN 0.447 nan 8.230 nan 0.000 0.443 41 R N 0.892 121.374 120.500 -0.031 0.000 2.083 41 R HA -0.202 4.150 4.340 0.020 0.000 0.237 41 R C 2.079 178.381 176.300 0.005 0.000 1.137 41 R CA 1.810 57.907 56.100 -0.005 0.000 0.951 41 R CB -0.074 30.241 30.300 0.024 0.000 0.851 41 R HN 0.389 nan 8.270 nan 0.000 0.434 42 E N 0.345 120.559 120.200 0.022 0.000 2.085 42 E HA -0.241 4.121 4.350 0.020 0.000 0.194 42 E C 1.985 178.576 176.600 -0.015 0.000 0.994 42 E CA 1.386 57.839 56.400 0.089 0.000 0.801 42 E CB -0.183 29.550 29.700 0.056 0.000 0.743 42 E HN 0.197 nan 8.360 nan 0.000 0.453 43 L N 0.634 121.743 121.223 -0.190 0.000 2.046 43 L HA -0.066 4.286 4.340 0.020 0.000 0.208 43 L C 2.215 178.917 176.870 -0.279 0.000 1.077 43 L CA 2.141 56.764 54.840 -0.362 0.000 0.747 43 L CB -0.816 40.923 42.059 -0.533 0.000 0.896 43 L HN 0.119 nan 8.230 nan 0.000 0.432 44 G N -1.620 107.091 108.800 -0.149 0.000 2.448 44 G HA2 -0.232 3.740 3.960 0.020 0.000 0.219 44 G HA3 -0.232 3.740 3.960 0.020 0.000 0.219 44 G C 1.437 176.266 174.900 -0.119 0.000 1.127 44 G CA 0.370 45.443 45.100 -0.046 0.000 0.766 44 G HN 0.416 nan 8.290 nan 0.000 0.552 45 Q N 0.426 120.151 119.800 -0.126 0.000 2.378 45 Q HA -0.056 4.296 4.340 0.020 0.000 0.205 45 Q C 2.866 178.583 176.000 -0.471 0.000 0.954 45 Q CA 1.414 57.071 55.803 -0.244 0.000 0.901 45 Q CB -0.363 28.313 28.738 -0.103 0.000 0.981 45 Q HN 0.709 nan 8.270 nan 0.000 0.483 46 T N -3.027 111.298 114.554 -0.382 0.000 2.788 46 T HA -0.070 4.292 4.350 0.020 0.000 0.268 46 T C 1.608 176.048 174.700 -0.433 0.000 1.044 46 T CA 1.523 63.255 62.100 -0.614 0.000 1.139 46 T CB -0.296 67.597 68.868 -1.625 0.000 0.867 46 T HN 0.404 nan 8.240 nan 0.000 0.454 47 G N 1.152 109.771 108.800 -0.301 0.000 2.179 47 G HA2 -0.218 3.754 3.960 0.020 0.000 0.260 47 G HA3 -0.218 3.754 3.960 0.020 0.000 0.260 47 G C 0.414 175.388 174.900 0.123 0.000 0.977 47 G CA 0.358 45.452 45.100 -0.010 0.000 0.641 47 G HN 0.884 nan 8.290 nan 0.000 0.533 48 W N -1.247 120.077 121.300 0.040 0.000 2.300 48 W HA 0.658 5.329 4.660 0.018 0.000 0.366 48 W C -0.379 176.283 176.519 0.239 0.000 0.913 48 W CA -1.377 55.982 57.345 0.023 0.000 2.200 48 W CB -0.264 29.083 29.460 -0.188 0.000 1.182 48 W HN 0.196 nan 8.180 nan 0.000 0.586 49 Y N 1.090 121.415 120.300 0.041 0.000 2.335 49 Y HA 0.319 4.880 4.550 0.018 0.000 0.339 49 Y C -0.346 175.579 175.900 0.042 0.000 0.987 49 Y CA -1.589 56.572 58.100 0.103 0.000 1.140 49 Y CB 0.423 38.837 38.460 -0.076 0.000 1.173 49 Y HN 0.018 nan 8.280 nan 0.000 0.486 50 W N 4.864 126.012 121.300 -0.254 0.000 3.239 50 W HA 0.386 5.060 4.660 0.023 0.000 0.368 50 W C 1.384 177.625 176.519 -0.464 0.000 1.154 50 W CA 0.369 57.545 57.345 -0.282 0.000 1.860 50 W CB -0.053 29.358 29.460 -0.082 0.000 1.094 50 W HN 1.028 nan 8.180 nan 0.000 0.643 51 G N 0.993 109.250 108.800 -0.905 0.000 2.672 51 G HA2 -0.402 3.570 3.960 0.020 0.000 0.324 51 G HA3 -0.402 3.570 3.960 0.020 0.000 0.324 51 G C 1.119 175.951 174.900 -0.113 0.000 1.286 51 G CA 0.950 45.682 45.100 -0.614 0.000 1.004 51 G HN 0.095 nan 8.290 nan 0.000 0.548 52 S N 1.275 116.948 115.700 -0.044 0.000 2.954 52 S HA 0.211 4.693 4.470 0.020 0.000 0.234 52 S C 1.042 175.669 174.600 0.045 0.000 0.978 52 S CA 0.661 58.876 58.200 0.025 0.000 1.045 52 S CB -0.375 62.838 63.200 0.022 0.000 0.807 52 S HN 0.499 nan 8.310 nan 0.000 0.508 53 M N 3.425 123.065 119.600 0.066 0.000 2.252 53 M HA -0.001 4.491 4.480 0.020 0.000 0.348 53 M C 0.737 177.064 176.300 0.044 0.000 1.334 53 M CA 0.183 55.529 55.300 0.076 0.000 1.071 53 M CB 0.398 33.066 32.600 0.114 0.000 1.763 53 M HN 0.312 nan 8.290 nan 0.000 0.452 54 T N 1.549 116.120 114.554 0.029 0.000 2.828 54 T HA 0.193 4.555 4.350 0.020 0.000 0.290 54 T C 1.230 175.931 174.700 0.001 0.000 1.019 54 T CA -1.038 61.074 62.100 0.019 0.000 1.031 54 T CB 0.945 69.822 68.868 0.016 0.000 1.001 54 T HN 0.566 nan 8.240 nan 0.000 0.531 55 V N 1.986 121.902 119.914 0.004 0.000 2.282 55 V HA -0.229 3.903 4.120 0.020 0.000 0.249 55 V C 2.721 178.800 176.094 -0.025 0.000 1.057 55 V CA 2.176 64.470 62.300 -0.010 0.000 1.032 55 V CB -1.002 30.821 31.823 0.001 0.000 0.645 55 V HN 0.820 nan 8.190 nan 0.000 0.447 56 N N -0.168 118.521 118.700 -0.018 0.000 2.188 56 N HA -0.143 4.609 4.740 0.020 0.000 0.184 56 N C 1.875 177.363 175.510 -0.037 0.000 1.018 56 N CA 1.295 54.331 53.050 -0.023 0.000 0.858 56 N CB -0.235 38.245 38.487 -0.012 0.000 0.989 56 N HN 0.609 nan 8.380 nan 0.000 0.426 57 E N 0.623 120.802 120.200 -0.035 0.000 2.110 57 E HA -0.062 4.300 4.350 0.020 0.000 0.193 57 E C 1.909 178.441 176.600 -0.113 0.000 0.988 57 E CA 1.077 57.446 56.400 -0.052 0.000 0.804 57 E CB -0.036 29.650 29.700 -0.023 0.000 0.745 57 E HN 0.344 nan 8.360 nan 0.000 0.458 58 A N 1.485 124.230 122.820 -0.125 0.000 1.873 58 A HA -0.223 4.109 4.320 0.020 0.000 0.215 58 A C 2.213 179.704 177.584 -0.154 0.000 1.186 58 A CA 2.026 53.950 52.037 -0.190 0.000 0.616 58 A CB -0.516 18.395 19.000 -0.149 0.000 0.823 58 A HN 0.206 nan 8.150 nan 0.000 0.442 59 K N -0.850 119.491 120.400 -0.099 0.000 2.057 59 K HA -0.054 4.278 4.320 0.020 0.000 0.207 59 K C 2.159 178.712 176.600 -0.078 0.000 1.049 59 K CA 1.811 58.051 56.287 -0.078 0.000 0.931 59 K CB -1.824 30.644 32.500 -0.053 0.000 0.714 59 K HN 0.795 nan 8.250 nan 0.000 0.440 60 E N 1.663 121.819 120.200 -0.073 0.000 2.118 60 E HA -0.168 4.194 4.350 0.020 0.000 0.195 60 E C 2.087 178.639 176.600 -0.082 0.000 0.992 60 E CA 1.963 58.325 56.400 -0.063 0.000 0.804 60 E CB -0.657 29.015 29.700 -0.046 0.000 0.741 60 E HN 0.628 nan 8.360 nan 0.000 0.458 61 K N -0.855 119.465 120.400 -0.132 0.000 2.148 61 K HA 0.149 4.481 4.320 0.020 0.000 0.204 61 K C 1.860 178.369 176.600 -0.152 0.000 1.050 61 K CA 0.858 57.041 56.287 -0.174 0.000 0.942 61 K CB -0.061 32.230 32.500 -0.348 0.000 0.724 61 K HN 0.412 nan 8.250 nan 0.000 0.446 62 L N -0.189 120.950 121.223 -0.139 0.000 2.590 62 L HA 0.102 4.454 4.340 0.020 0.000 0.227 62 L C 1.977 178.807 176.870 -0.067 0.000 1.099 62 L CA -0.068 54.706 54.840 -0.109 0.000 0.872 62 L CB -0.093 41.898 42.059 -0.113 0.000 1.088 62 L HN 0.039 nan 8.230 nan 0.000 0.479 63 K N 1.433 121.797 120.400 -0.060 0.000 2.071 63 K HA -0.254 4.078 4.320 0.020 0.000 0.217 63 K C 1.136 177.718 176.600 -0.029 0.000 1.054 63 K CA 1.959 58.222 56.287 -0.040 0.000 0.937 63 K CB 0.087 32.565 32.500 -0.036 0.000 0.719 63 K HN 0.431 nan 8.250 nan 0.000 0.454 64 E N -0.564 119.619 120.200 -0.028 0.000 2.501 64 E HA 0.148 4.510 4.350 0.020 0.000 0.201 64 E C -0.158 176.433 176.600 -0.015 0.000 1.016 64 E CA -0.353 56.037 56.400 -0.017 0.000 0.920 64 E CB 0.766 30.459 29.700 -0.012 0.000 1.023 64 E HN 0.278 nan 8.360 nan 0.000 0.474 65 A N 2.679 125.486 122.820 -0.023 0.000 2.366 65 A HA 0.306 4.638 4.320 0.020 0.000 0.249 65 A C -2.293 175.289 177.584 -0.005 0.000 1.084 65 A CA -1.079 50.946 52.037 -0.020 0.000 0.794 65 A CB -0.099 18.877 19.000 -0.040 0.000 1.034 65 A HN -0.112 nan 8.150 nan 0.000 0.491 66 P HA 0.132 nan 4.420 nan 0.000 0.272 66 P C -0.243 177.083 177.300 0.043 0.000 1.223 66 P CA -0.368 62.746 63.100 0.024 0.000 0.784 66 P CB 0.358 32.075 31.700 0.028 0.000 0.923 67 E N 1.086 121.329 120.200 0.071 0.000 2.465 67 E HA 0.146 4.508 4.350 0.020 0.000 0.260 67 E C 0.978 177.705 176.600 0.213 0.000 0.980 67 E CA 0.960 57.436 56.400 0.126 0.000 0.927 67 E CB -0.598 29.171 29.700 0.114 0.000 0.934 67 E HN 0.755 nan 8.360 nan 0.000 0.459 68 G N 3.309 112.224 108.800 0.193 0.000 2.234 68 G HA2 -0.246 3.726 3.960 0.020 0.000 0.235 68 G HA3 -0.246 3.726 3.960 0.020 0.000 0.235 68 G C 0.326 175.265 174.900 0.066 0.000 0.997 68 G CA 0.153 45.297 45.100 0.073 0.000 0.623 68 G HN 0.627 nan 8.290 nan 0.000 0.514 69 T N 2.035 116.614 114.554 0.042 0.000 2.888 69 T HA 0.509 4.871 4.350 0.020 0.000 0.301 69 T C -0.093 174.615 174.700 0.013 0.000 1.001 69 T CA 1.042 63.125 62.100 -0.028 0.000 1.147 69 T CB 0.372 69.200 68.868 -0.066 0.000 0.931 69 T HN 1.064 nan 8.240 nan 0.000 0.541 70 F N 2.252 122.084 119.950 -0.197 0.000 2.643 70 F HA 0.831 5.369 4.527 0.018 0.000 0.314 70 F C -1.605 174.077 175.800 -0.196 0.000 1.096 70 F CA -1.820 56.057 58.000 -0.204 0.000 0.953 70 F CB 1.117 39.974 39.000 -0.239 0.000 1.345 70 F HN 0.455 nan 8.300 nan 0.000 0.468 71 L N 0.448 121.686 121.223 0.026 0.000 2.479 71 L HA 0.771 5.123 4.340 0.020 0.000 0.255 71 L C -1.688 175.380 176.870 0.331 0.000 1.026 71 L CA -1.185 53.717 54.840 0.103 0.000 0.842 71 L CB 1.962 43.934 42.059 -0.144 0.000 1.444 71 L HN 0.769 nan 8.230 nan 0.000 0.409 72 I N 1.001 121.897 120.570 0.545 0.000 2.493 72 I HA 0.708 4.890 4.170 0.020 0.000 0.298 72 I C -0.390 176.026 176.117 0.498 0.000 0.998 72 I CA -0.647 60.937 61.300 0.473 0.000 1.137 72 I CB 1.937 40.246 38.000 0.516 0.000 1.310 72 I HN 0.892 nan 8.210 nan 0.000 0.445 73 R N 2.377 123.094 120.500 0.362 0.000 2.831 73 R HA 0.535 4.887 4.340 0.020 0.000 0.266 73 R C -1.622 174.870 176.300 0.319 0.000 1.051 73 R CA -1.041 55.258 56.100 0.332 0.000 0.943 73 R CB 0.836 31.246 30.300 0.182 0.000 1.228 73 R HN 0.225 nan 8.270 nan 0.000 0.467 74 D N 0.995 121.564 120.400 0.281 0.000 2.423 74 D HA 0.057 4.709 4.640 0.020 0.000 0.238 74 D C -0.329 176.074 176.300 0.172 0.000 1.142 74 D CA 0.320 54.459 54.000 0.233 0.000 0.884 74 D CB 1.206 42.120 40.800 0.190 0.000 1.199 74 D HN 0.427 nan 8.370 nan 0.000 0.438 75 S N -0.151 115.656 115.700 0.177 0.000 2.562 75 S HA 0.182 4.664 4.470 0.020 0.000 0.275 75 S C 1.113 175.812 174.600 0.164 0.000 1.281 75 S CA -0.547 57.751 58.200 0.163 0.000 1.045 75 S CB 0.587 63.914 63.200 0.212 0.000 0.962 75 S HN 0.388 nan 8.310 nan 0.000 0.503 76 S N 3.127 118.912 115.700 0.142 0.000 2.603 76 S HA 0.059 4.541 4.470 0.020 0.000 0.220 76 S C 0.551 175.244 174.600 0.154 0.000 0.967 76 S CA -0.134 58.140 58.200 0.123 0.000 0.920 76 S CB -0.338 62.913 63.200 0.085 0.000 0.773 76 S HN 0.843 nan 8.310 nan 0.000 0.529 77 H N 1.506 120.653 119.070 0.128 0.000 2.502 77 H HA 0.425 4.984 4.556 0.005 0.000 0.327 77 H C 0.696 176.139 175.328 0.192 0.000 1.099 77 H CA -0.020 56.132 56.048 0.172 0.000 1.323 77 H CB 1.712 31.614 29.762 0.233 0.000 1.450 77 H HN 0.145 nan 8.280 nan 0.000 0.502 78 S N 2.789 118.432 115.700 -0.095 0.000 2.374 78 S HA -0.162 4.320 4.470 0.020 0.000 0.227 78 S C 1.063 175.747 174.600 0.141 0.000 1.037 78 S CA 1.539 59.747 58.200 0.014 0.000 1.024 78 S CB 0.064 63.203 63.200 -0.102 0.000 0.861 78 S HN 0.679 nan 8.310 nan 0.000 0.456 79 D N -0.384 120.202 120.400 0.310 0.000 2.363 79 D HA 0.111 4.763 4.640 0.020 0.000 0.226 79 D C -0.474 175.610 176.300 -0.361 0.000 1.020 79 D CA 0.574 54.528 54.000 -0.077 0.000 0.892 79 D CB 0.116 40.749 40.800 -0.278 0.000 0.900 79 D HN 0.433 nan 8.370 nan 0.000 0.531 80 Y N -0.829 119.599 120.300 0.214 0.000 2.512 80 Y HA 0.232 4.793 4.550 0.018 0.000 0.348 80 Y C 0.603 176.602 175.900 0.164 0.000 0.990 80 Y CA -0.981 57.215 58.100 0.160 0.000 1.033 80 Y CB 1.677 40.205 38.460 0.114 0.000 1.259 80 Y HN -0.344 nan 8.280 nan 0.000 0.461 81 L N 1.272 122.690 121.223 0.325 0.000 2.145 81 L HA 0.315 4.667 4.340 0.020 0.000 0.201 81 L C -0.345 176.666 176.870 0.236 0.000 1.075 81 L CA 1.462 56.451 54.840 0.247 0.000 0.773 81 L CB 0.159 42.355 42.059 0.229 0.000 0.936 81 L HN 0.539 nan 8.230 nan 0.000 0.451 82 L N -2.054 119.319 121.223 0.250 0.000 2.359 82 L HA 0.516 4.868 4.340 0.020 0.000 0.256 82 L C -0.754 176.210 176.870 0.157 0.000 1.026 82 L CA -0.609 54.348 54.840 0.196 0.000 0.828 82 L CB 2.181 44.324 42.059 0.141 0.000 1.406 82 L HN -0.277 nan 8.230 nan 0.000 0.413 83 T N 1.339 115.971 114.554 0.129 0.000 2.912 83 T HA 0.587 4.949 4.350 0.020 0.000 0.299 83 T C -0.561 174.185 174.700 0.076 0.000 1.052 83 T CA -0.396 61.741 62.100 0.061 0.000 0.996 83 T CB 1.780 70.666 68.868 0.030 0.000 1.070 83 T HN 0.247 nan 8.240 nan 0.000 0.465 84 I N 2.380 122.966 120.570 0.027 0.000 2.325 84 I HA 0.328 4.510 4.170 0.020 0.000 0.291 84 I C 0.323 176.442 176.117 0.005 0.000 1.019 84 I CA -0.279 61.040 61.300 0.032 0.000 1.302 84 I CB 1.150 39.123 38.000 -0.045 0.000 1.401 84 I HN 0.466 nan 8.210 nan 0.000 0.485 85 S N 5.689 121.404 115.700 0.025 0.000 2.437 85 S HA 0.582 5.064 4.470 0.020 0.000 0.305 85 S C -0.581 174.019 174.600 0.000 0.000 1.109 85 S CA -0.575 57.613 58.200 -0.020 0.000 1.099 85 S CB 1.853 65.015 63.200 -0.062 0.000 1.004 85 S HN 0.429 nan 8.310 nan 0.000 0.475 86 V N 3.794 123.701 119.914 -0.012 0.000 2.808 86 V HA 0.597 4.729 4.120 0.020 0.000 0.308 86 V C -1.065 175.027 176.094 -0.002 0.000 1.099 86 V CA -1.032 61.278 62.300 0.017 0.000 0.920 86 V CB 2.146 33.973 31.823 0.007 0.000 1.014 86 V HN 0.744 nan 8.190 nan 0.000 0.425 87 K N 3.917 124.322 120.400 0.009 0.000 2.349 87 K HA 0.521 4.853 4.320 0.020 0.000 0.288 87 K C 0.087 176.708 176.600 0.034 0.000 1.058 87 K CA 0.529 56.820 56.287 0.007 0.000 0.953 87 K CB 0.689 33.191 32.500 0.004 0.000 0.997 87 K HN 1.010 nan 8.250 nan 0.000 0.477 88 T N 0.097 114.659 114.554 0.013 0.000 2.948 88 T HA 0.214 4.576 4.350 0.020 0.000 0.285 88 T C 1.107 175.805 174.700 -0.004 0.000 1.019 88 T CA -0.187 61.920 62.100 0.012 0.000 1.013 88 T CB 1.294 70.155 68.868 -0.012 0.000 1.117 88 T HN 0.497 nan 8.240 nan 0.000 0.533 89 S N -0.139 115.549 115.700 -0.021 0.000 2.500 89 S HA 0.052 4.534 4.470 0.020 0.000 0.239 89 S C 1.656 176.240 174.600 -0.026 0.000 0.989 89 S CA 0.395 58.578 58.200 -0.028 0.000 0.951 89 S CB -0.814 62.357 63.200 -0.049 0.000 0.759 89 S HN 1.084 nan 8.310 nan 0.000 0.523 90 A N 0.196 123.000 122.820 -0.027 0.000 2.465 90 A HA 0.691 5.023 4.320 0.020 0.000 0.255 90 A C 1.005 178.575 177.584 -0.024 0.000 1.274 90 A CA 0.085 52.106 52.037 -0.026 0.000 0.920 90 A CB -0.428 18.554 19.000 -0.030 0.000 1.033 90 A HN 1.510 nan 8.150 nan 0.000 0.516 91 G N -0.786 108.001 108.800 -0.022 0.000 2.423 91 G HA2 0.151 4.123 3.960 0.020 0.000 0.684 91 G HA3 0.151 4.123 3.960 0.020 0.000 0.684 91 G C -3.572 171.312 174.900 -0.026 0.000 1.309 91 G CA -0.821 44.265 45.100 -0.024 0.000 0.950 91 G HN 0.033 nan 8.290 nan 0.000 0.587 92 P HA 0.461 nan 4.420 nan 0.000 0.268 92 P C 0.003 177.279 177.300 -0.039 0.000 1.205 92 P CA 0.312 63.389 63.100 -0.039 0.000 0.771 92 P CB 1.496 33.164 31.700 -0.052 0.000 0.858 93 T N 2.180 116.709 114.554 -0.041 0.000 2.887 93 T HA 0.456 4.818 4.350 0.020 0.000 0.292 93 T C -1.171 173.497 174.700 -0.054 0.000 1.087 93 T CA -0.721 61.351 62.100 -0.047 0.000 1.009 93 T CB 0.640 69.479 68.868 -0.049 0.000 1.203 93 T HN 0.169 nan 8.240 nan 0.000 0.518 94 N N 2.083 120.744 118.700 -0.064 0.000 2.314 94 N HA 0.559 5.311 4.740 0.020 0.000 0.294 94 N C -1.648 173.803 175.510 -0.099 0.000 1.029 94 N CA -0.498 52.509 53.050 -0.072 0.000 0.845 94 N CB 2.014 40.460 38.487 -0.068 0.000 1.321 94 N HN 0.404 nan 8.380 nan 0.000 0.481 95 L N 2.501 123.662 121.223 -0.103 0.000 2.372 95 L HA 0.444 4.796 4.340 0.020 0.000 0.273 95 L C -0.076 176.714 176.870 -0.132 0.000 0.989 95 L CA -0.463 54.299 54.840 -0.131 0.000 0.841 95 L CB 0.774 42.752 42.059 -0.134 0.000 1.225 95 L HN 0.374 nan 8.230 nan 0.000 0.414 96 R N 4.289 124.658 120.500 -0.218 0.000 2.641 96 R HA 0.510 4.862 4.340 0.020 0.000 0.269 96 R C -0.711 175.561 176.300 -0.047 0.000 1.074 96 R CA -0.141 55.814 56.100 -0.240 0.000 1.133 96 R CB 0.712 30.543 30.300 -0.782 0.000 1.029 96 R HN 0.571 nan 8.270 nan 0.000 0.488 97 I N 1.608 122.251 120.570 0.120 0.000 2.378 97 I HA 0.167 4.349 4.170 0.020 0.000 0.291 97 I C 0.084 176.458 176.117 0.427 0.000 0.992 97 I CA -0.426 61.025 61.300 0.251 0.000 1.154 97 I CB 1.764 39.905 38.000 0.234 0.000 1.315 97 I HN 0.444 nan 8.210 nan 0.000 0.448 98 E N 4.876 125.321 120.200 0.408 0.000 2.343 98 E HA 0.212 4.574 4.350 0.020 0.000 0.269 98 E C -1.443 175.338 176.600 0.302 0.000 1.047 98 E CA -0.449 56.144 56.400 0.321 0.000 0.874 98 E CB 1.605 31.419 29.700 0.191 0.000 1.033 98 E HN 0.378 nan 8.360 nan 0.000 0.409 99 Y N 1.127 121.427 120.300 0.000 0.000 2.349 99 Y HA 0.379 4.940 4.550 0.018 0.000 0.324 99 Y C -0.877 174.914 175.900 -0.180 0.000 1.005 99 Y CA -0.232 57.738 58.100 -0.216 0.000 1.240 99 Y CB 0.768 39.042 38.460 -0.310 0.000 1.117 99 Y HN 0.557 nan 8.280 nan 0.000 0.463 100 Q N 2.186 121.675 119.800 -0.519 0.000 2.345 100 Q HA 0.542 4.894 4.340 0.020 0.000 0.275 100 Q C 0.223 175.949 176.000 -0.456 0.000 1.063 100 Q CA -0.135 55.408 55.803 -0.433 0.000 0.819 100 Q CB 0.829 29.439 28.738 -0.212 0.000 1.356 100 Q HN 1.484 nan 8.270 nan 0.000 0.418 101 D N -0.562 119.604 120.400 -0.389 0.000 2.837 101 D HA 0.258 4.910 4.640 0.020 0.000 0.230 101 D C 1.782 177.887 176.300 -0.326 0.000 1.152 101 D CA 2.053 55.884 54.000 -0.282 0.000 0.736 101 D CB -1.947 38.745 40.800 -0.179 0.000 1.084 101 D HN 2.582 nan 8.370 nan 0.000 0.429 102 G N -1.688 106.768 108.800 -0.573 0.000 2.143 102 G HA2 -0.150 3.822 3.960 0.020 0.000 0.248 102 G HA3 -0.150 3.822 3.960 0.020 0.000 0.248 102 G C 0.189 174.896 174.900 -0.321 0.000 0.991 102 G CA 0.974 45.808 45.100 -0.444 0.000 0.689 102 G HN 1.201 nan 8.290 nan 0.000 0.522 103 K N -0.492 119.626 120.400 -0.470 0.000 2.378 103 K HA 0.629 4.961 4.320 0.020 0.000 0.252 103 K C -0.735 175.799 176.600 -0.110 0.000 0.931 103 K CA -0.828 55.373 56.287 -0.145 0.000 0.794 103 K CB 1.603 34.060 32.500 -0.071 0.000 1.181 103 K HN 0.027 nan 8.250 nan 0.000 0.425 104 F N 2.293 122.429 119.950 0.310 0.000 2.385 104 F HA 0.447 4.985 4.527 0.018 0.000 0.336 104 F C 0.990 176.965 175.800 0.291 0.000 1.100 104 F CA -0.285 57.911 58.000 0.328 0.000 1.116 104 F CB 1.154 40.321 39.000 0.279 0.000 1.166 104 F HN 0.420 nan 8.300 nan 0.000 0.511 105 R N 2.756 123.507 120.500 0.419 0.000 2.710 105 R HA 0.618 4.970 4.340 0.020 0.000 0.270 105 R C -1.905 174.562 176.300 0.278 0.000 1.021 105 R CA -1.003 55.307 56.100 0.350 0.000 0.889 105 R CB 1.062 31.500 30.300 0.230 0.000 1.243 105 R HN 0.607 nan 8.270 nan 0.000 0.464 106 L N 1.041 122.400 121.223 0.228 0.000 2.482 106 L HA 0.080 4.432 4.340 0.020 0.000 0.273 106 L C 0.468 177.411 176.870 0.120 0.000 1.228 106 L CA -0.205 54.705 54.840 0.115 0.000 0.827 106 L CB 0.221 42.282 42.059 0.002 0.000 1.099 106 L HN 0.668 nan 8.230 nan 0.000 0.494 107 D N 0.707 121.150 120.400 0.073 0.000 2.479 107 D HA -0.076 4.576 4.640 0.020 0.000 0.257 107 D C 1.078 177.426 176.300 0.080 0.000 1.230 107 D CA 0.253 54.309 54.000 0.093 0.000 0.912 107 D CB 0.838 41.600 40.800 -0.062 0.000 1.130 107 D HN 0.574 nan 8.370 nan 0.000 0.515 108 S N 3.120 118.889 115.700 0.116 0.000 2.561 108 S HA -0.038 4.444 4.470 0.020 0.000 0.225 108 S C 2.003 176.638 174.600 0.058 0.000 0.977 108 S CA -0.054 58.192 58.200 0.078 0.000 0.926 108 S CB -0.137 63.107 63.200 0.072 0.000 0.769 108 S HN 0.601 nan 8.310 nan 0.000 0.533 109 I N 0.064 120.675 120.570 0.068 0.000 2.500 109 I HA 0.018 4.200 4.170 0.020 0.000 0.252 109 I C 1.802 177.924 176.117 0.008 0.000 1.142 109 I CA 0.824 62.149 61.300 0.042 0.000 1.451 109 I CB -0.076 37.959 38.000 0.058 0.000 1.093 109 I HN 0.280 nan 8.210 nan 0.000 0.430 110 I N -0.646 119.918 120.570 -0.009 0.000 2.810 110 I HA -0.023 4.159 4.170 0.020 0.000 0.262 110 I C 0.834 176.931 176.117 -0.032 0.000 1.131 110 I CA 0.642 61.921 61.300 -0.035 0.000 1.453 110 I CB 0.117 38.076 38.000 -0.068 0.000 1.161 110 I HN 0.139 nan 8.210 nan 0.000 0.444 111 C N 0.502 119.792 119.300 -0.016 0.000 2.366 111 C HA 0.494 4.966 4.460 0.020 0.000 0.345 111 C C 0.371 175.378 174.990 0.029 0.000 1.209 111 C CA -1.211 57.804 59.018 -0.005 0.000 2.050 111 C CB 1.280 29.023 27.740 0.004 0.000 2.359 111 C HN -0.054 nan 8.230 nan 0.000 0.527 112 V N 3.455 123.393 119.914 0.040 0.000 2.450 112 V HA 0.213 4.345 4.120 0.020 0.000 0.281 112 V C 1.516 177.646 176.094 0.060 0.000 1.019 112 V CA 0.959 63.287 62.300 0.046 0.000 1.062 112 V CB -0.325 31.528 31.823 0.050 0.000 0.979 112 V HN 1.159 nan 8.190 nan 0.000 0.477 113 K N 4.070 124.499 120.400 0.048 0.000 2.127 113 K HA -0.255 4.077 4.320 0.020 0.000 0.208 113 K C 2.312 178.939 176.600 0.045 0.000 1.047 113 K CA 2.262 58.578 56.287 0.047 0.000 0.927 113 K CB -1.294 31.226 32.500 0.033 0.000 0.716 113 K HN 0.995 nan 8.250 nan 0.000 0.450 114 S N 0.350 116.074 115.700 0.039 0.000 2.423 114 S HA 0.122 4.604 4.470 0.020 0.000 0.231 114 S C 2.255 176.880 174.600 0.043 0.000 1.014 114 S CA 1.909 60.128 58.200 0.031 0.000 0.965 114 S CB -0.421 62.795 63.200 0.026 0.000 0.785 114 S HN 0.809 nan 8.310 nan 0.000 0.495 115 K N 0.334 120.777 120.400 0.071 0.000 2.476 115 K HA 0.618 4.950 4.320 0.020 0.000 0.196 115 K C 0.125 176.801 176.600 0.127 0.000 1.025 115 K CA -0.058 56.289 56.287 0.099 0.000 1.138 115 K CB -0.424 32.164 32.500 0.146 0.000 0.860 115 K HN 0.312 nan 8.250 nan 0.000 0.515 116 L N 1.506 122.791 121.223 0.102 0.000 2.272 116 L HA 0.306 4.658 4.340 0.020 0.000 0.289 116 L C 0.140 177.038 176.870 0.046 0.000 1.032 116 L CA -0.934 53.985 54.840 0.132 0.000 0.810 116 L CB 1.651 43.788 42.059 0.131 0.000 1.205 116 L HN 0.073 nan 8.230 nan 0.000 0.422 117 K N 3.220 123.637 120.400 0.028 0.000 2.249 117 K HA 0.384 4.716 4.320 0.020 0.000 0.280 117 K C -0.273 176.149 176.600 -0.296 0.000 1.033 117 K CA -0.397 55.727 56.287 -0.272 0.000 0.946 117 K CB 0.717 32.869 32.500 -0.580 0.000 1.005 117 K HN 0.726 nan 8.250 nan 0.000 0.469 118 Q N 1.796 121.330 119.800 -0.444 0.000 2.274 118 Q HA 0.534 4.886 4.340 0.020 0.000 0.260 118 Q C -1.149 174.563 176.000 -0.481 0.000 0.974 118 Q CA -0.519 55.138 55.803 -0.244 0.000 0.876 118 Q CB 1.480 30.150 28.738 -0.112 0.000 1.297 118 Q HN 0.558 nan 8.270 nan 0.000 0.446 119 F N 0.287 120.279 119.950 0.070 0.000 2.556 119 F HA 0.212 4.751 4.527 0.020 0.000 0.314 119 F C 0.555 176.517 175.800 0.270 0.000 1.106 119 F CA -0.846 57.225 58.000 0.118 0.000 0.911 119 F CB 1.660 40.699 39.000 0.065 0.000 1.190 119 F HN 0.483 nan 8.300 nan 0.000 0.448 120 D N 0.228 120.874 120.400 0.411 0.000 2.178 120 D HA -0.095 4.557 4.640 0.020 0.000 0.201 120 D C 0.769 177.383 176.300 0.525 0.000 0.980 120 D CA 1.288 55.522 54.000 0.390 0.000 0.842 120 D CB 0.217 41.174 40.800 0.261 0.000 0.948 120 D HN 0.251 nan 8.370 nan 0.000 0.472 121 S N -0.518 115.459 115.700 0.462 0.000 2.454 121 S HA 0.301 4.783 4.470 0.020 0.000 0.306 121 S C 0.682 175.243 174.600 -0.064 0.000 1.100 121 S CA -0.768 57.568 58.200 0.227 0.000 1.087 121 S CB 1.831 65.175 63.200 0.239 0.000 1.019 121 S HN -0.083 nan 8.310 nan 0.000 0.480 122 V N 5.849 125.430 119.914 -0.555 0.000 2.591 122 V HA -0.002 4.130 4.120 0.020 0.000 0.249 122 V C 1.734 177.522 176.094 -0.509 0.000 1.053 122 V CA 1.870 63.690 62.300 -0.799 0.000 1.068 122 V CB -0.203 30.790 31.823 -1.384 0.000 0.689 122 V HN 0.819 nan 8.190 nan 0.000 0.462 123 V N 0.228 119.824 119.914 -0.530 0.000 2.427 123 V HA -0.271 3.861 4.120 0.020 0.000 0.248 123 V C 2.365 177.967 176.094 -0.820 0.000 1.051 123 V CA 2.457 64.382 62.300 -0.625 0.000 1.048 123 V CB -1.113 30.176 31.823 -0.891 0.000 0.666 123 V HN 0.788 nan 8.190 nan 0.000 0.456 124 H N -0.147 118.359 119.070 -0.940 0.000 2.353 124 H HA -0.188 4.380 4.556 0.020 0.000 0.300 124 H C 2.416 177.388 175.328 -0.593 0.000 1.090 124 H CA 1.875 57.613 56.048 -0.516 0.000 1.327 124 H CB 0.147 29.924 29.762 0.025 0.000 1.383 124 H HN 0.391 nan 8.280 nan 0.000 0.508 125 L N 0.662 121.303 121.223 -0.970 0.000 1.990 125 L HA -0.233 4.119 4.340 0.020 0.000 0.213 125 L C 2.186 178.738 176.870 -0.529 0.000 1.072 125 L CA 1.324 55.303 54.840 -1.435 0.000 0.755 125 L CB -0.327 41.211 42.059 -0.869 0.000 0.889 125 L HN 0.310 nan 8.230 nan 0.000 0.432 126 I N 0.135 120.530 120.570 -0.291 0.000 2.179 126 I HA -0.303 3.879 4.170 0.020 0.000 0.242 126 I C 2.305 178.349 176.117 -0.123 0.000 1.088 126 I CA 1.727 62.937 61.300 -0.151 0.000 1.357 126 I CB -1.538 36.439 38.000 -0.039 0.000 1.051 126 I HN 0.409 nan 8.210 nan 0.000 0.409 127 D N 0.081 120.436 120.400 -0.075 0.000 2.133 127 D HA -0.287 4.365 4.640 0.020 0.000 0.195 127 D C 2.271 178.586 176.300 0.025 0.000 0.997 127 D CA 1.364 55.390 54.000 0.043 0.000 0.840 127 D CB -0.278 40.627 40.800 0.175 0.000 0.947 127 D HN 0.381 nan 8.370 nan 0.000 0.452 128 Y N -0.436 119.754 120.300 -0.184 0.000 2.081 128 Y HA -0.334 4.227 4.550 0.019 0.000 0.280 128 Y C 1.943 177.665 175.900 -0.296 0.000 1.163 128 Y CA 1.957 59.903 58.100 -0.257 0.000 1.135 128 Y CB -0.504 37.673 38.460 -0.473 0.000 0.970 128 Y HN 0.096 nan 8.280 nan 0.000 0.498 129 Y N -1.445 118.791 120.300 -0.107 0.000 2.314 129 Y HA -0.192 4.372 4.550 0.023 0.000 0.293 129 Y C 2.472 178.234 175.900 -0.229 0.000 1.129 129 Y CA 1.175 59.165 58.100 -0.185 0.000 1.201 129 Y CB -0.519 37.878 38.460 -0.105 0.000 0.999 129 Y HN -0.029 nan 8.280 nan 0.000 0.541 130 V N -0.013 119.837 119.914 -0.107 0.000 2.343 130 V HA -0.298 3.834 4.120 0.020 0.000 0.247 130 V C 2.124 178.155 176.094 -0.104 0.000 1.051 130 V CA 1.730 63.949 62.300 -0.135 0.000 1.036 130 V CB -0.486 31.273 31.823 -0.107 0.000 0.654 130 V HN 0.398 nan 8.190 nan 0.000 0.451 131 Q N -1.135 118.601 119.800 -0.106 0.000 2.123 131 Q HA -0.057 4.295 4.340 0.020 0.000 0.199 131 Q C 2.088 178.001 176.000 -0.145 0.000 0.966 131 Q CA 1.359 57.105 55.803 -0.096 0.000 0.845 131 Q CB -0.505 28.196 28.738 -0.062 0.000 0.907 131 Q HN 0.597 nan 8.270 nan 0.000 0.439 132 M N 0.327 119.772 119.600 -0.257 0.000 2.279 132 M HA -0.130 4.362 4.480 0.020 0.000 0.264 132 M C 1.373 177.611 176.300 -0.103 0.000 1.062 132 M CA 1.274 56.417 55.300 -0.262 0.000 1.099 132 M CB 0.053 32.380 32.600 -0.455 0.000 1.394 132 M HN 0.364 nan 8.290 nan 0.000 0.426 133 C N -0.737 118.529 119.300 -0.058 0.000 2.688 133 C HA 0.390 4.862 4.460 0.020 0.000 0.297 133 C C 0.731 175.723 174.990 0.004 0.000 1.308 133 C CA -1.010 58.014 59.018 0.010 0.000 1.726 133 C CB -1.386 26.397 27.740 0.072 0.000 1.982 133 C HN 0.210 nan 8.230 nan 0.000 0.604 150 L N 2.542 123.826 121.223 0.101 0.000 2.700 150 L HA 0.015 4.367 4.340 0.020 0.000 0.276 150 L C -0.801 176.103 176.870 0.058 0.000 1.200 150 L CA 0.641 55.468 54.840 -0.023 0.000 0.951 150 L CB -0.750 41.183 42.059 -0.211 0.000 1.226 150 L HN 0.510 nan 8.230 nan 0.000 0.489 151 Y N 6.667 126.920 120.300 -0.079 0.000 2.650 151 Y HA 0.465 5.026 4.550 0.018 0.000 0.343 151 Y C -0.744 175.104 175.900 -0.086 0.000 1.078 151 Y CA -0.466 57.599 58.100 -0.059 0.000 1.356 151 Y CB 0.139 38.574 38.460 -0.042 0.000 1.204 151 Y HN 0.499 nan 8.280 nan 0.000 0.508 152 L N 5.828 126.815 121.223 -0.392 0.000 2.341 152 L HA 0.451 4.803 4.340 0.020 0.000 0.278 152 L C 0.699 177.331 176.870 -0.397 0.000 1.005 152 L CA -0.274 54.310 54.840 -0.427 0.000 0.818 152 L CB 2.090 43.751 42.059 -0.663 0.000 1.259 152 L HN 0.630 nan 8.230 nan 0.000 0.418 153 T N -1.249 113.192 114.554 -0.187 0.000 3.447 153 T HA 0.299 4.661 4.350 0.020 0.000 0.218 153 T C 0.340 175.068 174.700 0.047 0.000 0.972 153 T CA -0.280 61.735 62.100 -0.142 0.000 1.264 153 T CB 0.476 69.214 68.868 -0.215 0.000 1.284 153 T HN 0.167 nan 8.240 nan 0.000 0.361 154 K N 3.161 123.555 120.400 -0.011 0.000 2.323 154 K HA 0.549 4.881 4.320 0.020 0.000 0.259 154 K C -2.901 173.329 176.600 -0.616 0.000 0.947 154 K CA -2.786 53.395 56.287 -0.178 0.000 0.819 154 K CB 1.884 34.318 32.500 -0.110 0.000 1.109 154 K HN 0.310 nan 8.250 nan 0.000 0.429 155 P HA 0.131 nan 4.420 nan 0.000 0.274 155 P C -0.461 176.336 177.300 -0.839 0.000 1.231 155 P CA -0.704 61.403 63.100 -1.655 0.000 0.790 155 P CB 0.745 31.273 31.700 -1.953 0.000 0.951 156 L N 3.628 124.517 121.223 -0.556 0.000 2.259 156 L HA 0.315 4.667 4.340 0.020 0.000 0.288 156 L C -0.526 176.477 176.870 0.222 0.000 1.051 156 L CA -0.687 54.100 54.840 -0.088 0.000 0.824 156 L CB -0.701 41.328 42.059 -0.050 0.000 1.206 156 L HN 0.178 nan 8.230 nan 0.000 0.429 157 Y N 2.160 122.612 120.300 0.253 0.000 2.411 157 Y HA 0.105 4.667 4.550 0.021 0.000 0.333 157 Y C 1.961 177.919 175.900 0.097 0.000 1.186 157 Y CA 0.586 58.808 58.100 0.202 0.000 1.381 157 Y CB 0.948 39.477 38.460 0.114 0.000 1.273 157 Y HN 0.763 nan 8.280 nan 0.000 0.546 158 T N -2.047 112.437 114.554 -0.117 0.000 2.857 158 T HA 0.036 4.398 4.350 0.020 0.000 0.266 158 T C 0.522 175.082 174.700 -0.234 0.000 1.048 158 T CA 0.969 62.691 62.100 -0.630 0.000 1.139 158 T CB -0.235 68.101 68.868 -0.887 0.000 0.874 158 T HN 0.556 nan 8.240 nan 0.000 0.455 159 S N -0.163 115.481 115.700 -0.093 0.000 2.688 159 S HA 0.740 5.222 4.470 0.020 0.000 0.275 159 S C -0.809 173.754 174.600 -0.062 0.000 1.175 159 S CA -0.838 57.326 58.200 -0.061 0.000 0.818 159 S CB 1.192 64.335 63.200 -0.095 0.000 1.157 159 S HN 0.675 nan 8.310 nan 0.000 0.482 160 A N 1.811 124.580 122.820 -0.085 0.000 2.491 160 A HA 0.605 4.937 4.320 0.020 0.000 0.261 160 A C -2.240 175.236 177.584 -0.180 0.000 1.101 160 A CA -0.808 51.143 52.037 -0.143 0.000 0.772 160 A CB -1.288 17.656 19.000 -0.093 0.000 1.043 160 A HN 0.626 nan 8.150 nan 0.000 0.501 161 P HA 0.187 nan 4.420 nan 0.000 0.270 161 P C 0.339 177.581 177.300 -0.097 0.000 1.223 161 P CA -0.227 62.752 63.100 -0.201 0.000 0.785 161 P CB 0.496 32.061 31.700 -0.224 0.000 0.923 162 S N 1.115 116.793 115.700 -0.038 0.000 2.584 162 S HA 0.023 4.505 4.470 0.020 0.000 0.270 162 S C 1.077 175.685 174.600 0.014 0.000 1.346 162 S CA -0.525 57.669 58.200 -0.011 0.000 1.018 162 S CB 0.117 63.322 63.200 0.008 0.000 0.899 162 S HN 0.370 nan 8.310 nan 0.000 0.542 163 L N 1.599 122.817 121.223 -0.009 0.000 2.083 163 L HA -0.067 4.285 4.340 0.020 0.000 0.209 163 L C 2.720 179.597 176.870 0.011 0.000 1.083 163 L CA 1.777 56.611 54.840 -0.009 0.000 0.752 163 L CB -1.280 40.766 42.059 -0.023 0.000 0.899 163 L HN 0.900 nan 8.230 nan 0.000 0.433 164 Q N -1.327 118.480 119.800 0.011 0.000 2.077 164 Q HA -0.318 4.034 4.340 0.020 0.000 0.206 164 Q C 2.220 178.330 176.000 0.184 0.000 0.989 164 Q CA 2.151 57.968 55.803 0.024 0.000 0.853 164 Q CB -0.343 28.324 28.738 -0.119 0.000 0.907 164 Q HN 0.675 nan 8.270 nan 0.000 0.418 165 H N 0.382 119.520 119.070 0.114 0.000 2.357 165 H HA -0.047 4.521 4.556 0.020 0.000 0.301 165 H C 1.891 177.235 175.328 0.027 0.000 1.082 165 H CA 1.391 57.489 56.048 0.082 0.000 1.342 165 H CB -0.180 29.566 29.762 -0.026 0.000 1.389 165 H HN 0.112 nan 8.280 nan 0.000 0.511 166 L N -0.887 120.308 121.223 -0.047 0.000 2.042 166 L HA -0.251 4.101 4.340 0.020 0.000 0.210 166 L C 2.705 179.537 176.870 -0.064 0.000 1.076 166 L CA 1.217 56.008 54.840 -0.081 0.000 0.749 166 L CB -0.581 41.459 42.059 -0.032 0.000 0.893 166 L HN 0.446 nan 8.230 nan 0.000 0.432 167 C N -0.703 118.584 119.300 -0.022 0.000 2.429 167 C HA -0.166 4.306 4.460 0.020 0.000 0.277 167 C C 3.012 177.999 174.990 -0.005 0.000 1.262 167 C CA 0.835 59.851 59.018 -0.004 0.000 1.733 167 C CB -0.933 26.817 27.740 0.016 0.000 2.010 167 C HN 0.489 nan 8.230 nan 0.000 0.483 168 R N 0.789 121.289 120.500 -0.000 0.000 2.080 168 R HA -0.141 4.211 4.340 0.020 0.000 0.236 168 R C 2.104 178.366 176.300 -0.064 0.000 1.137 168 R CA 1.652 57.740 56.100 -0.021 0.000 0.943 168 R CB -0.452 29.820 30.300 -0.047 0.000 0.846 168 R HN 0.489 nan 8.270 nan 0.000 0.431 169 L N -0.005 121.129 121.223 -0.148 0.000 2.013 169 L HA -0.238 4.114 4.340 0.020 0.000 0.212 169 L C 2.502 179.378 176.870 0.011 0.000 1.073 169 L CA 2.078 56.895 54.840 -0.038 0.000 0.753 169 L CB -0.784 41.251 42.059 -0.041 0.000 0.890 169 L HN 0.356 nan 8.230 nan 0.000 0.432 170 T N 0.050 114.600 114.554 -0.007 0.000 2.708 170 T HA -0.154 4.208 4.350 0.020 0.000 0.266 170 T C 1.901 176.600 174.700 -0.000 0.000 1.037 170 T CA 1.440 63.543 62.100 0.005 0.000 1.146 170 T CB -0.234 68.634 68.868 -0.001 0.000 0.865 170 T HN 0.195 nan 8.240 nan 0.000 0.435 171 I N 1.543 122.109 120.570 -0.008 0.000 2.252 171 I HA -0.167 4.015 4.170 0.020 0.000 0.245 171 I C 2.306 178.408 176.117 -0.025 0.000 1.102 171 I CA 0.853 62.142 61.300 -0.019 0.000 1.385 171 I CB -0.354 37.636 38.000 -0.017 0.000 1.064 171 I HN 0.145 nan 8.210 nan 0.000 0.414 172 N N 1.174 119.866 118.700 -0.012 0.000 2.205 172 N HA -0.174 4.578 4.740 0.020 0.000 0.186 172 N C 1.635 177.148 175.510 0.005 0.000 1.015 172 N CA 1.176 54.220 53.050 -0.010 0.000 0.862 172 N CB -0.247 38.251 38.487 0.019 0.000 0.986 172 N HN 0.385 nan 8.380 nan 0.000 0.429 173 K N -0.401 120.011 120.400 0.020 0.000 2.283 173 K HA 0.047 4.379 4.320 0.020 0.000 0.202 173 K C 1.566 178.169 176.600 0.004 0.000 1.048 173 K CA 0.615 56.916 56.287 0.024 0.000 0.948 173 K CB 0.107 32.626 32.500 0.031 0.000 0.742 173 K HN 0.227 nan 8.250 nan 0.000 0.458 174 C N -0.683 118.609 119.300 -0.012 0.000 2.558 174 C HA 0.133 4.605 4.460 0.020 0.000 0.288 174 C C 1.109 176.072 174.990 -0.045 0.000 1.338 174 C CA -0.155 58.848 59.018 -0.025 0.000 1.760 174 C CB 0.586 28.308 27.740 -0.029 0.000 2.159 174 C HN 0.370 nan 8.230 nan 0.000 0.518 175 T N -1.777 112.739 114.554 -0.064 0.000 2.886 175 T HA 0.486 4.848 4.350 0.020 0.000 0.330 175 T C 0.322 174.948 174.700 -0.124 0.000 1.488 175 T CA 0.437 62.475 62.100 -0.103 0.000 1.054 175 T CB 1.189 69.966 68.868 -0.150 0.000 1.348 175 T HN 0.136 nan 8.240 nan 0.000 0.489 176 G N 0.726 109.440 108.800 -0.144 0.000 3.020 176 G HA2 0.458 4.430 3.960 0.020 0.000 0.217 176 G HA3 0.458 4.430 3.960 0.020 0.000 0.217 176 G C 0.709 175.405 174.900 -0.341 0.000 1.144 176 G CA 0.365 45.373 45.100 -0.154 0.000 0.760 176 G HN 1.040 nan 8.290 nan 0.000 0.548 177 A N 1.533 124.011 122.820 -0.569 0.000 3.063 177 A HA 0.462 4.794 4.320 0.020 0.000 0.263 177 A C 1.444 178.333 177.584 -1.160 0.000 1.736 177 A CA -0.382 50.829 52.037 -1.376 0.000 1.408 177 A CB -0.375 17.992 19.000 -1.054 0.000 1.108 177 A HN 0.141 nan 8.150 nan 0.000 0.621 178 I N 0.026 120.158 120.570 -0.731 0.000 2.361 178 I HA -0.239 3.943 4.170 0.020 0.000 0.251 178 I C 2.193 178.195 176.117 -0.191 0.000 1.133 178 I CA 0.958 62.083 61.300 -0.292 0.000 1.413 178 I CB -1.315 36.649 38.000 -0.059 0.000 1.073 178 I HN 0.983 nan 8.210 nan 0.000 0.424 179 W N 1.223 122.521 121.300 -0.003 0.000 2.392 179 W HA 0.023 4.694 4.660 0.020 0.000 0.279 179 W C 2.030 178.550 176.519 0.002 0.000 1.225 179 W CA 0.853 58.198 57.345 -0.000 0.000 1.233 179 W CB -1.648 27.810 29.460 -0.002 0.000 1.122 179 W HN 0.068 nan 8.180 nan 0.000 0.561 180 G N 1.421 110.028 108.800 -0.322 0.000 2.985 180 G HA2 0.159 4.131 3.960 0.020 0.000 0.209 180 G HA3 0.159 4.131 3.960 0.020 0.000 0.209 180 G C 0.367 175.204 174.900 -0.104 0.000 1.165 180 G CA -0.429 44.583 45.100 -0.147 0.000 0.776 180 G HN 0.135 nan 8.290 nan 0.000 0.541 181 L N 1.680 122.836 121.223 -0.112 0.000 2.371 181 L HA 0.268 4.620 4.340 0.020 0.000 0.272 181 L C -1.659 175.196 176.870 -0.024 0.000 1.124 181 L CA -1.721 53.076 54.840 -0.072 0.000 0.816 181 L CB 1.256 43.268 42.059 -0.078 0.000 1.129 181 L HN -0.058 nan 8.230 nan 0.000 0.448 182 P HA 0.273 nan 4.420 nan 0.000 0.237 182 P C -0.931 176.368 177.300 -0.001 0.000 1.788 182 P CA 0.179 63.276 63.100 -0.005 0.000 1.061 182 P CB 0.074 31.770 31.700 -0.007 0.000 1.967 183 L N 3.143 124.369 121.223 0.006 0.000 2.393 183 L HA 0.556 4.908 4.340 0.020 0.000 0.260 183 L C -2.149 174.732 176.870 0.018 0.000 1.002 183 L CA -2.644 52.202 54.840 0.010 0.000 0.818 183 L CB 2.727 44.795 42.059 0.015 0.000 1.369 183 L HN 0.009 nan 8.230 nan 0.000 0.412 184 P HA 0.064 nan 4.420 nan 0.000 0.269 184 P C 0.344 177.662 177.300 0.030 0.000 1.215 184 P CA -0.185 62.926 63.100 0.018 0.000 0.780 184 P CB 0.731 32.436 31.700 0.009 0.000 0.898 185 T N 1.393 115.967 114.554 0.033 0.000 2.737 185 T HA -0.197 4.165 4.350 0.020 0.000 0.269 185 T C 1.807 176.537 174.700 0.050 0.000 1.040 185 T CA 1.984 64.110 62.100 0.043 0.000 1.142 185 T CB -0.384 68.507 68.868 0.038 0.000 0.861 185 T HN 0.605 nan 8.240 nan 0.000 0.456 186 R N 1.061 121.584 120.500 0.040 0.000 2.096 186 R HA 0.031 4.383 4.340 0.020 0.000 0.235 186 R C 2.246 178.588 176.300 0.070 0.000 1.127 186 R CA 1.349 57.477 56.100 0.045 0.000 0.968 186 R CB -0.739 29.573 30.300 0.020 0.000 0.861 186 R HN 0.323 nan 8.270 nan 0.000 0.440 187 L N 0.627 121.883 121.223 0.056 0.000 2.179 187 L HA 0.022 4.374 4.340 0.020 0.000 0.208 187 L C 2.328 179.279 176.870 0.134 0.000 1.096 187 L CA 1.154 56.046 54.840 0.086 0.000 0.779 187 L CB -0.219 41.860 42.059 0.033 0.000 0.922 187 L HN 0.210 nan 8.230 nan 0.000 0.443 188 K N 0.043 120.497 120.400 0.090 0.000 2.032 188 K HA -0.189 4.143 4.320 0.020 0.000 0.209 188 K C 1.639 178.296 176.600 0.094 0.000 1.048 188 K CA 1.570 57.906 56.287 0.083 0.000 0.927 188 K CB -0.217 32.326 32.500 0.072 0.000 0.712 188 K HN 0.222 nan 8.250 nan 0.000 0.441 189 D N 0.246 120.706 120.400 0.100 0.000 2.123 189 D HA -0.201 4.451 4.640 0.020 0.000 0.196 189 D C 1.735 178.108 176.300 0.122 0.000 0.992 189 D CA 1.157 55.215 54.000 0.096 0.000 0.833 189 D CB -0.348 40.507 40.800 0.091 0.000 0.954 189 D HN 0.257 nan 8.370 nan 0.000 0.455 190 Y N 1.218 121.535 120.300 0.029 0.000 2.181 190 Y HA -0.166 4.396 4.550 0.020 0.000 0.288 190 Y C 2.271 178.199 175.900 0.047 0.000 1.146 190 Y CA 1.261 59.383 58.100 0.036 0.000 1.164 190 Y CB -0.233 38.243 38.460 0.026 0.000 0.982 190 Y HN -0.090 nan 8.280 nan 0.000 0.515 191 L N 0.020 121.269 121.223 0.044 0.000 2.046 191 L HA -0.217 4.135 4.340 0.020 0.000 0.208 191 L C 2.470 179.292 176.870 -0.080 0.000 1.077 191 L CA 1.397 56.208 54.840 -0.050 0.000 0.747 191 L CB -0.605 41.464 42.059 0.017 0.000 0.896 191 L HN 0.249 nan 8.230 nan 0.000 0.432 192 E N 0.367 120.547 120.200 -0.032 0.000 2.209 192 E HA -0.237 4.125 4.350 0.020 0.000 0.196 192 E C 1.951 178.513 176.600 -0.064 0.000 0.993 192 E CA 1.157 57.535 56.400 -0.036 0.000 0.819 192 E CB -0.083 29.625 29.700 0.012 0.000 0.745 192 E HN 0.602 nan 8.360 nan 0.000 0.477 193 E N -0.955 119.208 120.200 -0.062 0.000 2.274 193 E HA -0.120 4.242 4.350 0.020 0.000 0.194 193 E C 0.062 176.667 176.600 0.008 0.000 0.996 193 E CA 0.434 56.814 56.400 -0.033 0.000 0.840 193 E CB 0.154 29.832 29.700 -0.037 0.000 0.772 193 E HN 0.105 nan 8.360 nan 0.000 0.491 194 Y N -0.221 119.953 120.300 -0.209 0.000 2.359 194 Y HA 0.100 4.662 4.550 0.019 0.000 0.336 194 Y C -0.231 175.478 175.900 -0.318 0.000 1.098 194 Y CA -0.635 57.356 58.100 -0.180 0.000 1.272 194 Y CB 0.922 39.361 38.460 -0.035 0.000 1.112 194 Y HN -0.387 nan 8.280 nan 0.000 0.481 195 K N 4.445 124.398 120.400 -0.745 0.000 2.404 195 K HA 0.273 4.605 4.320 0.020 0.000 0.194 195 K C -0.306 175.923 176.600 -0.619 0.000 1.023 195 K CA 0.158 56.065 56.287 -0.634 0.000 1.094 195 K CB -0.542 31.572 32.500 -0.643 0.000 0.841 195 K HN 0.509 nan 8.250 nan 0.000 0.523 196 F N 1.037 120.897 119.950 -0.150 0.000 2.370 196 F HA 0.256 4.796 4.527 0.022 0.000 0.324 196 F C 1.803 177.704 175.800 0.168 0.000 1.116 196 F CA -0.680 57.297 58.000 -0.039 0.000 1.123 196 F CB 0.752 39.642 39.000 -0.183 0.000 1.238 196 F HN -0.127 nan 8.300 nan 0.000 0.536 197 Q N 0.183 120.196 119.800 0.355 0.000 2.319 197 Q HA 0.176 4.528 4.340 0.020 0.000 0.202 197 Q C -0.144 176.040 176.000 0.306 0.000 0.896 197 Q CA 0.052 56.009 55.803 0.257 0.000 0.942 197 Q CB 1.047 29.886 28.738 0.168 0.000 1.083 197 Q HN 0.510 nan 8.270 nan 0.000 0.510 198 V N 0.000 120.180 119.914 0.443 0.000 2.409 198 V HA 0.000 4.132 4.120 0.020 0.000 0.244 198 V CA 0.000 62.602 62.300 0.504 0.000 1.235 198 V CB 0.000 32.033 31.823 0.350 0.000 1.184 198 V HN 0.000 nan 8.190 nan 0.000 0.556