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 1qgh_1_C DATA FIRST_RESID 7 DATA SEQUENCE VDTKEFLNHQ VANLNVFTVK IHQIHWYMRG HNFFTLHEKM DDLYSEFGEQ DATA SEQUENCE MDEVAERLLA IGGSPFSTLK EFLENASVEE APYTKPKTMD QLMEDLVGTL DATA SEQUENCE ELLRDEYKQG IELTDKEGDD VTNDMLIAFK ASIDKHIWMF KAFLGKAPLE 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.117 176.094 0.038 0.000 1.182 7 V CA 0.000 62.324 62.300 0.040 0.000 1.235 7 V CB 0.000 31.859 31.823 0.060 0.000 1.184 8 D N -1.358 119.078 120.400 0.060 0.000 2.596 8 D HA 0.406 5.047 4.640 0.001 0.000 0.262 8 D C 0.392 176.744 176.300 0.085 0.000 1.210 8 D CA 0.431 54.460 54.000 0.048 0.000 0.873 8 D CB 1.350 42.168 40.800 0.030 0.000 1.408 8 D HN 0.324 nan 8.370 nan 0.000 0.441 9 T N 0.352 114.939 114.554 0.056 0.000 2.684 9 T HA -0.145 4.206 4.350 0.001 0.000 0.267 9 T C 1.534 176.310 174.700 0.128 0.000 1.036 9 T CA 1.708 63.860 62.100 0.085 0.000 1.148 9 T CB -0.189 68.694 68.868 0.024 0.000 0.863 9 T HN 0.418 nan 8.240 nan 0.000 0.436 10 K N 0.746 121.184 120.400 0.064 0.000 2.032 10 K HA -0.148 4.172 4.320 0.001 0.000 0.209 10 K C 2.450 179.072 176.600 0.037 0.000 1.048 10 K CA 1.468 57.775 56.287 0.032 0.000 0.927 10 K CB -0.199 32.302 32.500 0.000 0.000 0.712 10 K HN 0.221 nan 8.250 nan 0.000 0.441 11 E N 0.342 120.581 120.200 0.064 0.000 2.110 11 E HA -0.154 4.197 4.350 0.001 0.000 0.193 11 E C 1.594 178.267 176.600 0.121 0.000 0.988 11 E CA 0.863 57.309 56.400 0.076 0.000 0.804 11 E CB -0.255 29.496 29.700 0.085 0.000 0.745 11 E HN 0.255 nan 8.360 nan 0.000 0.458 12 F N 0.326 120.303 119.950 0.044 0.000 2.075 12 F HA -0.187 4.341 4.527 0.001 0.000 0.297 12 F C 1.718 177.576 175.800 0.097 0.000 1.113 12 F CA 0.990 59.035 58.000 0.075 0.000 1.218 12 F CB -0.270 38.747 39.000 0.030 0.000 0.984 12 F HN 0.011 nan 8.300 nan 0.000 0.472 13 L N 1.008 122.291 121.223 0.099 0.000 2.012 13 L HA -0.261 4.080 4.340 0.001 0.000 0.210 13 L C 2.236 179.052 176.870 -0.090 0.000 1.073 13 L CA 1.721 56.553 54.840 -0.013 0.000 0.748 13 L CB -1.753 40.346 42.059 0.068 0.000 0.891 13 L HN 0.227 nan 8.230 nan 0.000 0.431 14 N N -1.476 117.178 118.700 -0.077 0.000 2.289 14 N HA -0.219 4.522 4.740 0.001 0.000 0.184 14 N C 1.978 177.565 175.510 0.129 0.000 1.016 14 N CA 0.880 53.850 53.050 -0.134 0.000 0.872 14 N CB -0.170 38.029 38.487 -0.480 0.000 0.973 14 N HN 0.515 nan 8.380 nan 0.000 0.433 15 H N -0.123 118.950 119.070 0.005 0.000 2.389 15 H HA -0.015 4.541 4.556 0.001 0.000 0.299 15 H C 1.012 176.310 175.328 -0.050 0.000 1.081 15 H CA 1.029 57.111 56.048 0.056 0.000 1.345 15 H CB 0.520 30.242 29.762 -0.067 0.000 1.393 15 H HN 0.229 nan 8.280 nan 0.000 0.520 16 Q N 0.466 120.115 119.800 -0.251 0.000 2.167 16 Q HA -0.064 4.277 4.340 0.001 0.000 0.202 16 Q C 2.691 178.612 176.000 -0.132 0.000 0.970 16 Q CA 0.667 56.332 55.803 -0.230 0.000 0.855 16 Q CB -0.368 28.244 28.738 -0.211 0.000 0.911 16 Q HN 0.360 nan 8.270 nan 0.000 0.438 17 V N 1.506 121.378 119.914 -0.070 0.000 2.332 17 V HA -0.284 3.837 4.120 0.001 0.000 0.248 17 V C 2.399 178.364 176.094 -0.215 0.000 1.055 17 V CA 1.883 64.135 62.300 -0.081 0.000 1.038 17 V CB -1.100 30.748 31.823 0.042 0.000 0.651 17 V HN 0.338 nan 8.190 nan 0.000 0.450 18 A N 0.247 123.053 122.820 -0.022 0.000 1.858 18 A HA -0.237 4.084 4.320 0.001 0.000 0.216 18 A C 2.087 179.530 177.584 -0.234 0.000 1.190 18 A CA 2.110 54.097 52.037 -0.083 0.000 0.617 18 A CB -0.751 18.284 19.000 0.058 0.000 0.827 18 A HN 0.565 nan 8.150 nan 0.000 0.443 19 N N -0.104 118.436 118.700 -0.267 0.000 2.104 19 N HA -0.127 4.614 4.740 0.001 0.000 0.190 19 N C 1.478 176.893 175.510 -0.158 0.000 1.024 19 N CA 1.210 54.119 53.050 -0.235 0.000 0.853 19 N CB -0.503 37.823 38.487 -0.268 0.000 1.008 19 N HN 0.278 nan 8.380 nan 0.000 0.424 20 L N 1.768 122.901 121.223 -0.149 0.000 2.046 20 L HA -0.074 4.267 4.340 0.001 0.000 0.208 20 L C 1.827 178.582 176.870 -0.192 0.000 1.077 20 L CA 1.388 56.173 54.840 -0.091 0.000 0.747 20 L CB -1.219 40.802 42.059 -0.064 0.000 0.896 20 L HN 0.263 nan 8.230 nan 0.000 0.432 21 N N -0.643 117.835 118.700 -0.371 0.000 2.223 21 N HA -0.126 4.615 4.740 0.001 0.000 0.185 21 N C 1.808 177.201 175.510 -0.195 0.000 1.016 21 N CA 1.315 54.114 53.050 -0.417 0.000 0.863 21 N CB 0.153 38.056 38.487 -0.972 0.000 0.983 21 N HN 0.212 nan 8.380 nan 0.000 0.429 22 V N 0.814 120.653 119.914 -0.125 0.000 2.488 22 V HA -0.135 3.986 4.120 0.001 0.000 0.246 22 V C 1.984 178.080 176.094 0.004 0.000 1.046 22 V CA 0.899 63.182 62.300 -0.028 0.000 1.053 22 V CB -0.600 31.212 31.823 -0.018 0.000 0.679 22 V HN 0.141 nan 8.190 nan 0.000 0.458 23 F N 1.353 121.170 119.950 -0.223 0.000 2.186 23 F HA -0.152 4.376 4.527 0.002 0.000 0.299 23 F C 2.520 178.139 175.800 -0.302 0.000 1.090 23 F CA 2.095 59.927 58.000 -0.280 0.000 1.307 23 F CB -0.871 37.909 39.000 -0.366 0.000 1.019 23 F HN 0.106 nan 8.300 nan 0.000 0.489 24 T N -0.341 113.992 114.554 -0.368 0.000 2.746 24 T HA -0.117 4.234 4.350 0.001 0.000 0.267 24 T C 2.201 176.689 174.700 -0.352 0.000 1.039 24 T CA 1.601 63.353 62.100 -0.580 0.000 1.142 24 T CB -0.458 68.044 68.868 -0.609 0.000 0.866 24 T HN 0.080 nan 8.240 nan 0.000 0.444 25 V N 1.271 121.092 119.914 -0.155 0.000 2.515 25 V HA -0.066 4.055 4.120 0.001 0.000 0.250 25 V C 2.469 178.525 176.094 -0.064 0.000 1.058 25 V CA 1.661 63.950 62.300 -0.018 0.000 1.064 25 V CB -0.478 31.385 31.823 0.067 0.000 0.675 25 V HN 0.464 nan 8.190 nan 0.000 0.461 26 K N 0.186 120.534 120.400 -0.086 0.000 2.097 26 K HA -0.145 4.176 4.320 0.001 0.000 0.206 26 K C 2.093 178.594 176.600 -0.167 0.000 1.049 26 K CA 1.577 57.828 56.287 -0.059 0.000 0.933 26 K CB -0.209 32.308 32.500 0.029 0.000 0.717 26 K HN 0.414 nan 8.250 nan 0.000 0.442 27 I N 0.642 120.997 120.570 -0.359 0.000 2.163 27 I HA -0.307 3.863 4.170 0.001 0.000 0.243 27 I C 2.339 178.260 176.117 -0.327 0.000 1.085 27 I CA 1.164 62.209 61.300 -0.426 0.000 1.347 27 I CB -0.405 37.216 38.000 -0.631 0.000 1.044 27 I HN 0.290 nan 8.210 nan 0.000 0.408 28 H N 0.394 119.194 119.070 -0.450 0.000 2.387 28 H HA -0.215 4.342 4.556 0.001 0.000 0.299 28 H C 2.138 176.911 175.328 -0.925 0.000 1.090 28 H CA 1.672 57.158 56.048 -0.937 0.000 1.332 28 H CB -0.337 28.657 29.762 -1.280 0.000 1.386 28 H HN 0.461 nan 8.280 nan 0.000 0.516 29 Q N 0.492 120.130 119.800 -0.270 0.000 2.061 29 Q HA -0.125 4.215 4.340 0.001 0.000 0.204 29 Q C 2.279 178.352 176.000 0.121 0.000 0.984 29 Q CA 1.690 57.547 55.803 0.090 0.000 0.846 29 Q CB -0.147 28.698 28.738 0.177 0.000 0.902 29 Q HN 0.429 nan 8.270 nan 0.000 0.421 30 I N 0.120 120.695 120.570 0.007 0.000 2.226 30 I HA -0.270 3.901 4.170 0.001 0.000 0.245 30 I C 2.457 178.596 176.117 0.035 0.000 1.100 30 I CA 1.508 62.823 61.300 0.024 0.000 1.374 30 I CB -0.425 37.547 38.000 -0.046 0.000 1.057 30 I HN 0.409 nan 8.210 nan 0.000 0.413 31 H N 0.035 119.009 119.070 -0.160 0.000 2.387 31 H HA -0.211 4.345 4.556 0.001 0.000 0.299 31 H C 1.827 177.209 175.328 0.091 0.000 1.090 31 H CA 1.844 57.802 56.048 -0.150 0.000 1.332 31 H CB 0.007 29.548 29.762 -0.368 0.000 1.386 31 H HN 0.273 nan 8.280 nan 0.000 0.516 32 W N -0.692 120.555 121.300 -0.088 0.000 2.539 32 W HA 0.035 4.695 4.660 0.001 0.000 0.281 32 W C 1.252 177.537 176.519 -0.390 0.000 1.220 32 W CA 0.482 57.644 57.345 -0.305 0.000 1.332 32 W CB -0.865 28.330 29.460 -0.442 0.000 1.095 32 W HN 0.277 nan 8.180 nan 0.000 0.571 33 Y N 0.253 120.566 120.300 0.021 0.000 2.478 33 Y HA 0.108 4.659 4.550 0.002 0.000 0.261 33 Y C 1.601 177.442 175.900 -0.099 0.000 1.127 33 Y CA -0.080 57.887 58.100 -0.222 0.000 1.288 33 Y CB -0.637 37.309 38.460 -0.856 0.000 1.084 33 Y HN -0.248 nan 8.280 nan 0.000 0.530 34 M N 0.719 120.409 119.600 0.150 0.000 2.252 34 M HA 0.261 4.742 4.480 0.001 0.000 0.329 34 M C -0.498 175.953 176.300 0.251 0.000 1.101 34 M CA 0.973 56.388 55.300 0.192 0.000 1.117 34 M CB 0.659 33.351 32.600 0.154 0.000 1.563 34 M HN 0.016 nan 8.290 nan 0.000 0.445 35 R N 1.184 121.810 120.500 0.209 0.000 2.739 35 R HA 0.843 5.184 4.340 0.001 0.000 0.271 35 R C -0.775 175.620 176.300 0.159 0.000 1.010 35 R CA -0.394 55.785 56.100 0.132 0.000 0.897 35 R CB 2.432 32.773 30.300 0.068 0.000 1.236 35 R HN 1.165 nan 8.270 nan 0.000 0.466 36 G N -0.040 108.835 108.800 0.125 0.000 2.381 36 G HA2 -0.115 3.846 3.960 0.001 0.000 0.672 36 G HA3 -0.115 3.846 3.960 0.001 0.000 0.672 36 G C 0.045 175.074 174.900 0.215 0.000 1.324 36 G CA -0.844 44.377 45.100 0.200 0.000 0.975 36 G HN 0.780 nan 8.290 nan 0.000 0.593 37 H N 0.035 119.175 119.070 0.116 0.000 2.489 37 H HA -0.092 4.465 4.556 0.001 0.000 0.295 37 H C 1.970 177.410 175.328 0.186 0.000 1.082 37 H CA 1.673 57.805 56.048 0.139 0.000 1.295 37 H CB 0.271 30.101 29.762 0.114 0.000 1.380 37 H HN 0.437 nan 8.280 nan 0.000 0.548 38 N N 0.269 119.152 118.700 0.305 0.000 2.268 38 N HA -0.003 4.738 4.740 0.001 0.000 0.204 38 N C 1.124 176.736 175.510 0.171 0.000 1.124 38 N CA -0.244 52.967 53.050 0.268 0.000 0.838 38 N CB -0.024 38.673 38.487 0.350 0.000 0.994 38 N HN 0.184 nan 8.380 nan 0.000 0.489 39 F N 0.979 120.920 119.950 -0.014 0.000 2.091 39 F HA -0.220 4.308 4.527 0.001 0.000 0.299 39 F C 1.370 177.073 175.800 -0.162 0.000 1.103 39 F CA 1.610 59.503 58.000 -0.178 0.000 1.228 39 F CB -0.178 38.561 39.000 -0.434 0.000 0.984 39 F HN -0.057 nan 8.300 nan 0.000 0.477 40 F N 0.321 120.349 119.950 0.130 0.000 2.069 40 F HA -0.224 4.304 4.527 0.001 0.000 0.298 40 F C 2.989 178.764 175.800 -0.041 0.000 1.113 40 F CA 2.044 60.070 58.000 0.043 0.000 1.214 40 F CB -1.617 37.464 39.000 0.136 0.000 0.978 40 F HN 0.079 nan 8.300 nan 0.000 0.474 41 T N -0.249 114.412 114.554 0.179 0.000 2.674 41 T HA -0.154 4.196 4.350 0.001 0.000 0.265 41 T C 2.002 176.692 174.700 -0.016 0.000 1.039 41 T CA 1.367 63.515 62.100 0.080 0.000 1.150 41 T CB -0.357 68.568 68.868 0.095 0.000 0.864 41 T HN -0.006 nan 8.240 nan 0.000 0.427 42 L N 0.641 121.825 121.223 -0.065 0.000 2.156 42 L HA 0.118 4.459 4.340 0.001 0.000 0.208 42 L C 2.313 179.114 176.870 -0.116 0.000 1.095 42 L CA 1.728 56.507 54.840 -0.103 0.000 0.770 42 L CB -1.530 40.459 42.059 -0.118 0.000 0.914 42 L HN 0.521 nan 8.230 nan 0.000 0.439 43 H N 0.197 119.046 119.070 -0.368 0.000 2.352 43 H HA -0.160 4.397 4.556 0.001 0.000 0.299 43 H C 2.059 177.350 175.328 -0.061 0.000 1.097 43 H CA 2.180 57.993 56.048 -0.391 0.000 1.311 43 H CB 0.268 29.443 29.762 -0.978 0.000 1.377 43 H HN 0.439 nan 8.280 nan 0.000 0.504 44 E N -0.346 119.813 120.200 -0.068 0.000 2.107 44 E HA -0.126 4.224 4.350 0.001 0.000 0.191 44 E C 2.138 178.692 176.600 -0.076 0.000 0.982 44 E CA 0.867 57.232 56.400 -0.058 0.000 0.809 44 E CB 0.064 29.780 29.700 0.027 0.000 0.756 44 E HN 0.217 nan 8.360 nan 0.000 0.459 45 K N 0.593 120.961 120.400 -0.054 0.000 2.103 45 K HA -0.127 4.193 4.320 0.001 0.000 0.207 45 K C 1.902 178.469 176.600 -0.054 0.000 1.048 45 K CA 1.230 57.501 56.287 -0.027 0.000 0.930 45 K CB 0.049 32.550 32.500 0.002 0.000 0.716 45 K HN 0.022 nan 8.250 nan 0.000 0.444 46 M N 0.717 120.249 119.600 -0.114 0.000 2.229 46 M HA -0.114 4.367 4.480 0.001 0.000 0.264 46 M C 1.350 177.464 176.300 -0.310 0.000 1.063 46 M CA 1.408 56.583 55.300 -0.209 0.000 1.114 46 M CB -0.859 31.624 32.600 -0.194 0.000 1.387 46 M HN 0.108 nan 8.290 nan 0.000 0.420 47 D N 0.937 121.124 120.400 -0.354 0.000 2.144 47 D HA -0.148 4.493 4.640 0.001 0.000 0.199 47 D C 1.532 177.738 176.300 -0.157 0.000 0.984 47 D CA 1.112 54.898 54.000 -0.357 0.000 0.834 47 D CB -0.063 40.562 40.800 -0.292 0.000 0.955 47 D HN 0.283 nan 8.370 nan 0.000 0.465 48 D N -0.229 120.110 120.400 -0.103 0.000 2.117 48 D HA -0.110 4.531 4.640 0.001 0.000 0.198 48 D C 2.162 178.445 176.300 -0.029 0.000 0.982 48 D CA 0.312 54.287 54.000 -0.041 0.000 0.828 48 D CB -0.239 40.557 40.800 -0.006 0.000 0.967 48 D HN 0.133 nan 8.370 nan 0.000 0.464 49 L N 0.064 121.257 121.223 -0.050 0.000 2.017 49 L HA -0.174 4.166 4.340 0.001 0.000 0.208 49 L C 2.282 179.127 176.870 -0.043 0.000 1.073 49 L CA 1.327 56.153 54.840 -0.023 0.000 0.745 49 L CB -0.949 41.003 42.059 -0.178 0.000 0.894 49 L HN 0.098 nan 8.230 nan 0.000 0.432 50 Y N -0.443 119.672 120.300 -0.308 0.000 2.165 50 Y HA -0.317 4.234 4.550 0.001 0.000 0.286 50 Y C 2.673 178.419 175.900 -0.255 0.000 1.155 50 Y CA 2.082 59.942 58.100 -0.399 0.000 1.164 50 Y CB -0.149 37.976 38.460 -0.559 0.000 0.978 50 Y HN 0.155 nan 8.280 nan 0.000 0.513 51 S N -0.346 115.349 115.700 -0.009 0.000 2.371 51 S HA -0.200 4.271 4.470 0.001 0.000 0.224 51 S C 1.907 176.422 174.600 -0.142 0.000 1.029 51 S CA 1.258 59.432 58.200 -0.043 0.000 0.978 51 S CB -0.345 62.853 63.200 -0.003 0.000 0.833 51 S HN 0.646 nan 8.310 nan 0.000 0.466 52 E N 0.495 120.606 120.200 -0.148 0.000 2.031 52 E HA -0.150 4.201 4.350 0.001 0.000 0.193 52 E C 1.519 177.852 176.600 -0.444 0.000 0.994 52 E CA 1.190 57.426 56.400 -0.274 0.000 0.800 52 E CB -0.240 29.288 29.700 -0.286 0.000 0.752 52 E HN 0.504 nan 8.360 nan 0.000 0.447 53 F N 0.510 120.295 119.950 -0.275 0.000 2.293 53 F HA 0.048 4.576 4.527 0.001 0.000 0.300 53 F C 2.335 177.927 175.800 -0.347 0.000 1.086 53 F CA 1.122 58.941 58.000 -0.301 0.000 1.375 53 F CB -0.502 38.318 39.000 -0.300 0.000 1.045 53 F HN 0.183 nan 8.300 nan 0.000 0.516 54 G N -0.542 108.081 108.800 -0.295 0.000 2.422 54 G HA2 -0.177 3.784 3.960 0.001 0.000 0.218 54 G HA3 -0.177 3.784 3.960 0.001 0.000 0.218 54 G C 1.545 176.320 174.900 -0.209 0.000 1.140 54 G CA 0.550 45.459 45.100 -0.319 0.000 0.775 54 G HN 0.339 nan 8.290 nan 0.000 0.545 55 E N -0.089 119.988 120.200 -0.205 0.000 2.152 55 E HA -0.069 4.282 4.350 0.001 0.000 0.192 55 E C 2.591 179.074 176.600 -0.195 0.000 0.983 55 E CA 0.426 56.732 56.400 -0.158 0.000 0.818 55 E CB -0.050 29.568 29.700 -0.136 0.000 0.758 55 E HN 0.481 nan 8.360 nan 0.000 0.467 56 Q N 0.128 119.714 119.800 -0.358 0.000 2.084 56 Q HA -0.171 4.169 4.340 0.001 0.000 0.202 56 Q C 2.258 178.116 176.000 -0.237 0.000 0.978 56 Q CA 1.025 56.474 55.803 -0.591 0.000 0.844 56 Q CB -0.089 28.119 28.738 -0.883 0.000 0.898 56 Q HN 0.285 nan 8.270 nan 0.000 0.426 57 M N 0.897 120.396 119.600 -0.169 0.000 2.065 57 M HA -0.222 4.259 4.480 0.001 0.000 0.259 57 M C 1.400 177.667 176.300 -0.055 0.000 1.069 57 M CA 1.889 57.128 55.300 -0.101 0.000 1.110 57 M CB -0.542 31.970 32.600 -0.146 0.000 1.328 57 M HN 0.099 nan 8.290 nan 0.000 0.405 58 D N -0.135 120.232 120.400 -0.056 0.000 2.144 58 D HA -0.155 4.486 4.640 0.001 0.000 0.199 58 D C 1.791 178.103 176.300 0.020 0.000 0.984 58 D CA 1.380 55.371 54.000 -0.015 0.000 0.834 58 D CB 0.070 40.860 40.800 -0.016 0.000 0.955 58 D HN 0.509 nan 8.370 nan 0.000 0.465 59 E N -0.519 119.706 120.200 0.042 0.000 2.051 59 E HA -0.128 4.223 4.350 0.001 0.000 0.192 59 E C 2.284 178.960 176.600 0.128 0.000 0.991 59 E CA 0.752 57.220 56.400 0.113 0.000 0.799 59 E CB 0.082 29.926 29.700 0.240 0.000 0.748 59 E HN 0.161 nan 8.360 nan 0.000 0.449 60 V N 1.422 121.425 119.914 0.149 0.000 2.295 60 V HA -0.282 3.838 4.120 0.001 0.000 0.246 60 V C 2.347 178.476 176.094 0.057 0.000 1.049 60 V CA 1.948 64.327 62.300 0.131 0.000 1.024 60 V CB -0.685 31.213 31.823 0.125 0.000 0.648 60 V HN 0.322 nan 8.190 nan 0.000 0.447 61 A N -0.555 122.286 122.820 0.035 0.000 1.933 61 A HA -0.252 4.068 4.320 0.001 0.000 0.218 61 A C 2.136 179.733 177.584 0.020 0.000 1.175 61 A CA 1.971 54.020 52.037 0.020 0.000 0.628 61 A CB -0.455 18.561 19.000 0.026 0.000 0.814 61 A HN 0.658 nan 8.150 nan 0.000 0.444 62 E N -1.133 119.084 120.200 0.029 0.000 2.152 62 E HA -0.154 4.197 4.350 0.001 0.000 0.192 62 E C 2.222 178.833 176.600 0.019 0.000 0.983 62 E CA 0.902 57.316 56.400 0.023 0.000 0.818 62 E CB -0.079 29.636 29.700 0.025 0.000 0.758 62 E HN 0.469 nan 8.360 nan 0.000 0.467 63 R N 1.347 121.863 120.500 0.026 0.000 2.075 63 R HA -0.131 4.210 4.340 0.001 0.000 0.232 63 R C 2.112 178.417 176.300 0.007 0.000 1.126 63 R CA 0.914 57.023 56.100 0.015 0.000 0.963 63 R CB -0.705 29.605 30.300 0.017 0.000 0.858 63 R HN 0.179 nan 8.270 nan 0.000 0.435 64 L N -0.036 121.192 121.223 0.008 0.000 2.012 64 L HA -0.079 4.262 4.340 0.001 0.000 0.210 64 L C 1.887 178.750 176.870 -0.011 0.000 1.073 64 L CA 1.676 56.512 54.840 -0.006 0.000 0.748 64 L CB -0.919 41.126 42.059 -0.024 0.000 0.891 64 L HN 0.299 nan 8.230 nan 0.000 0.431 65 L N 0.009 121.228 121.223 -0.007 0.000 2.042 65 L HA -0.132 4.209 4.340 0.001 0.000 0.210 65 L C 2.577 179.444 176.870 -0.004 0.000 1.076 65 L CA 2.057 56.893 54.840 -0.006 0.000 0.749 65 L CB -1.369 40.692 42.059 0.002 0.000 0.893 65 L HN 0.389 nan 8.230 nan 0.000 0.432 66 A N -0.435 122.384 122.820 -0.001 0.000 2.015 66 A HA -0.097 4.223 4.320 0.001 0.000 0.219 66 A C 1.921 179.502 177.584 -0.005 0.000 1.163 66 A CA 1.456 53.491 52.037 -0.002 0.000 0.646 66 A CB -0.851 18.149 19.000 -0.001 0.000 0.806 66 A HN 0.588 nan 8.150 nan 0.000 0.448 67 I N -4.711 115.855 120.570 -0.006 0.000 3.806 67 I HA 0.480 4.651 4.170 0.001 0.000 0.321 67 I C 1.032 177.144 176.117 -0.008 0.000 1.315 67 I CA 0.482 61.778 61.300 -0.008 0.000 1.148 67 I CB -0.375 37.621 38.000 -0.007 0.000 1.028 67 I HN 0.294 nan 8.210 nan 0.000 0.415 68 G N 1.066 109.861 108.800 -0.008 0.000 2.132 68 G HA2 -0.197 3.764 3.960 0.001 0.000 0.234 68 G HA3 -0.197 3.764 3.960 0.001 0.000 0.234 68 G C 0.452 175.343 174.900 -0.015 0.000 0.989 68 G CA -0.161 44.934 45.100 -0.009 0.000 0.676 68 G HN 0.827 nan 8.290 nan 0.000 0.522 69 G N -0.878 107.909 108.800 -0.021 0.000 2.537 69 G HA2 0.639 4.600 3.960 0.001 0.000 0.297 69 G HA3 0.639 4.600 3.960 0.001 0.000 0.297 69 G C -0.164 174.709 174.900 -0.045 0.000 1.310 69 G CA 0.363 45.441 45.100 -0.038 0.000 1.027 69 G HN 0.957 nan 8.290 nan 0.000 0.505 70 S N 1.710 117.364 115.700 -0.076 0.000 2.789 70 S HA 0.457 4.928 4.470 0.001 0.000 0.286 70 S C -2.677 171.841 174.600 -0.137 0.000 1.153 70 S CA -0.613 57.544 58.200 -0.071 0.000 1.084 70 S CB 2.238 65.409 63.200 -0.049 0.000 1.036 70 S HN 0.550 nan 8.310 nan 0.000 0.484 71 P HA 0.269 nan 4.420 nan 0.000 0.271 71 P C -0.569 176.705 177.300 -0.044 0.000 1.218 71 P CA -0.415 62.614 63.100 -0.118 0.000 0.780 71 P CB 0.295 32.002 31.700 0.011 0.000 0.901 72 F N 0.663 120.702 119.950 0.149 0.000 2.496 72 F HA 0.169 4.696 4.527 0.001 0.000 0.344 72 F C 1.608 177.519 175.800 0.184 0.000 1.155 72 F CA 0.636 58.718 58.000 0.137 0.000 1.302 72 F CB -0.082 39.061 39.000 0.238 0.000 1.159 72 F HN 0.355 nan 8.300 nan 0.000 0.595 73 S N -1.297 114.488 115.700 0.142 0.000 2.924 73 S HA 0.326 4.797 4.470 0.001 0.000 0.244 73 S C -0.558 173.904 174.600 -0.229 0.000 0.842 73 S CA -0.156 58.078 58.200 0.055 0.000 1.086 73 S CB -0.400 62.868 63.200 0.113 0.000 1.295 73 S HN 0.819 nan 8.310 nan 0.000 0.500 74 T N -1.381 112.758 114.554 -0.691 0.000 2.923 74 T HA 0.629 4.980 4.350 0.001 0.000 0.311 74 T C 0.542 174.671 174.700 -0.951 0.000 1.183 74 T CA -0.854 60.910 62.100 -0.559 0.000 1.020 74 T CB 0.914 69.608 68.868 -0.291 0.000 1.165 74 T HN -0.059 nan 8.240 nan 0.000 0.482 75 L N 1.397 122.340 121.223 -0.466 0.000 2.127 75 L HA 0.049 4.389 4.340 0.001 0.000 0.211 75 L C 2.728 179.469 176.870 -0.214 0.000 1.089 75 L CA 1.806 56.511 54.840 -0.225 0.000 0.757 75 L CB -0.734 41.323 42.059 -0.004 0.000 0.899 75 L HN 0.870 nan 8.230 nan 0.000 0.434 76 K N 0.038 120.305 120.400 -0.222 0.000 2.026 76 K HA -0.209 4.112 4.320 0.001 0.000 0.208 76 K C 2.010 178.480 176.600 -0.216 0.000 1.048 76 K CA 1.674 57.866 56.287 -0.159 0.000 0.929 76 K CB -0.053 32.374 32.500 -0.121 0.000 0.713 76 K HN 0.351 nan 8.250 nan 0.000 0.439 77 E N -0.339 119.660 120.200 -0.335 0.000 2.077 77 E HA -0.175 4.175 4.350 0.001 0.000 0.193 77 E C 1.956 178.325 176.600 -0.385 0.000 0.989 77 E CA 1.358 57.511 56.400 -0.411 0.000 0.800 77 E CB -0.160 29.308 29.700 -0.386 0.000 0.746 77 E HN 0.249 nan 8.360 nan 0.000 0.452 78 F N 0.862 120.695 119.950 -0.195 0.000 2.069 78 F HA -0.183 4.345 4.527 0.001 0.000 0.298 78 F C 2.228 177.934 175.800 -0.155 0.000 1.113 78 F CA 0.913 58.816 58.000 -0.161 0.000 1.214 78 F CB -1.057 37.910 39.000 -0.055 0.000 0.978 78 F HN 0.018 nan 8.300 nan 0.000 0.474 79 L N -0.224 121.038 121.223 0.065 0.000 2.079 79 L HA -0.226 4.115 4.340 0.001 0.000 0.210 79 L C 2.306 179.156 176.870 -0.033 0.000 1.081 79 L CA 1.513 56.363 54.840 0.018 0.000 0.752 79 L CB -0.587 41.476 42.059 0.007 0.000 0.896 79 L HN 0.224 nan 8.230 nan 0.000 0.433 80 E N -0.246 119.899 120.200 -0.092 0.000 2.204 80 E HA -0.171 4.180 4.350 0.001 0.000 0.194 80 E C 1.273 177.809 176.600 -0.106 0.000 0.989 80 E CA 1.193 57.530 56.400 -0.104 0.000 0.824 80 E CB -0.006 29.607 29.700 -0.144 0.000 0.756 80 E HN 0.579 nan 8.360 nan 0.000 0.477 81 N N -0.099 118.506 118.700 -0.160 0.000 2.250 81 N HA 0.123 4.863 4.740 0.001 0.000 0.190 81 N C -0.251 175.293 175.510 0.057 0.000 1.116 81 N CA 0.111 53.119 53.050 -0.070 0.000 0.881 81 N CB 0.761 39.108 38.487 -0.233 0.000 1.006 81 N HN -0.005 nan 8.380 nan 0.000 0.491 82 A N 0.551 123.361 122.820 -0.016 0.000 2.498 82 A HA 0.262 4.583 4.320 0.001 0.000 0.239 82 A C 1.252 178.853 177.584 0.027 0.000 1.068 82 A CA 0.004 52.003 52.037 -0.065 0.000 0.766 82 A CB 0.182 19.145 19.000 -0.061 0.000 1.003 82 A HN 0.337 nan 8.150 nan 0.000 0.497 83 S N 1.371 117.085 115.700 0.023 0.000 2.486 83 S HA 0.077 4.548 4.470 0.001 0.000 0.220 83 S C 0.517 175.118 174.600 0.002 0.000 1.011 83 S CA 0.355 58.619 58.200 0.105 0.000 0.921 83 S CB -0.403 62.946 63.200 0.249 0.000 0.785 83 S HN 0.470 nan 8.310 nan 0.000 0.517 84 V N 3.538 123.414 119.914 -0.064 0.000 2.585 84 V HA 0.205 4.326 4.120 0.001 0.000 0.296 84 V C 0.243 176.309 176.094 -0.047 0.000 1.035 84 V CA 0.042 62.288 62.300 -0.089 0.000 1.084 84 V CB 0.611 32.353 31.823 -0.135 0.000 0.953 84 V HN 0.391 nan 8.190 nan 0.000 0.483 85 E N 4.279 124.454 120.200 -0.042 0.000 2.242 85 E HA 0.456 4.807 4.350 0.001 0.000 0.275 85 E C -0.213 176.383 176.600 -0.006 0.000 1.002 85 E CA -0.389 56.001 56.400 -0.018 0.000 0.841 85 E CB 1.912 31.602 29.700 -0.017 0.000 1.109 85 E HN 0.899 nan 8.360 nan 0.000 0.394 86 E N -0.161 120.044 120.200 0.009 0.000 2.343 86 E HA 0.815 5.166 4.350 0.001 0.000 0.270 86 E C -1.460 175.156 176.600 0.027 0.000 0.895 86 E CA -1.316 55.099 56.400 0.025 0.000 0.767 86 E CB 2.016 31.740 29.700 0.040 0.000 1.248 86 E HN 0.328 nan 8.360 nan 0.000 0.440 87 A N 2.386 125.228 122.820 0.036 0.000 2.459 87 A HA 0.547 4.868 4.320 0.001 0.000 0.296 87 A C -2.637 174.974 177.584 0.046 0.000 1.039 87 A CA -1.438 50.615 52.037 0.028 0.000 0.698 87 A CB 0.933 19.936 19.000 0.005 0.000 1.261 87 A HN 0.613 nan 8.150 nan 0.000 0.405 88 P HA -0.013 nan 4.420 nan 0.000 0.266 88 P C -1.018 176.294 177.300 0.020 0.000 1.193 88 P CA 0.409 63.543 63.100 0.056 0.000 0.770 88 P CB 0.243 31.965 31.700 0.037 0.000 0.836 89 Y N 2.220 122.428 120.300 -0.154 0.000 2.477 89 Y HA 0.191 4.742 4.550 0.002 0.000 0.349 89 Y C 1.437 177.177 175.900 -0.267 0.000 0.977 89 Y CA 0.480 58.392 58.100 -0.313 0.000 1.214 89 Y CB 0.660 38.660 38.460 -0.766 0.000 1.124 89 Y HN 0.498 nan 8.280 nan 0.000 0.521 90 T N 1.142 115.451 114.554 -0.408 0.000 3.286 90 T HA 0.171 4.522 4.350 0.001 0.000 0.237 90 T C 0.312 174.797 174.700 -0.359 0.000 0.969 90 T CA -0.273 61.672 62.100 -0.258 0.000 1.298 90 T CB -0.217 68.554 68.868 -0.161 0.000 1.053 90 T HN 0.350 nan 8.240 nan 0.000 0.402 91 K N 4.094 124.240 120.400 -0.424 0.000 2.297 91 K HA 0.354 4.674 4.320 0.001 0.000 0.286 91 K C -2.707 173.552 176.600 -0.567 0.000 1.053 91 K CA -2.283 53.794 56.287 -0.351 0.000 0.940 91 K CB 0.598 32.957 32.500 -0.235 0.000 1.019 91 K HN 0.140 nan 8.250 nan 0.000 0.475 92 P HA 0.075 nan 4.420 nan 0.000 0.271 92 P C -1.247 176.027 177.300 -0.044 0.000 1.226 92 P CA -0.017 63.026 63.100 -0.095 0.000 0.765 92 P CB 0.775 32.520 31.700 0.076 0.000 0.835 93 K N 1.328 121.792 120.400 0.106 0.000 2.123 93 K HA 0.457 4.778 4.320 0.001 0.000 0.248 93 K C 0.405 177.104 176.600 0.164 0.000 0.969 93 K CA -0.643 55.710 56.287 0.110 0.000 0.882 93 K CB 0.946 33.530 32.500 0.140 0.000 1.080 93 K HN 0.334 nan 8.250 nan 0.000 0.441 94 T N 1.494 116.118 114.554 0.117 0.000 2.766 94 T HA -0.008 4.342 4.350 0.001 0.000 0.295 94 T C 1.169 175.962 174.700 0.154 0.000 1.024 94 T CA -0.479 61.694 62.100 0.122 0.000 1.018 94 T CB 0.433 69.358 68.868 0.094 0.000 1.002 94 T HN 0.537 nan 8.240 nan 0.000 0.532 95 M N 0.859 120.562 119.600 0.173 0.000 2.132 95 M HA -0.036 4.445 4.480 0.001 0.000 0.263 95 M C 1.429 177.872 176.300 0.237 0.000 1.065 95 M CA 1.649 57.077 55.300 0.213 0.000 1.122 95 M CB -0.790 31.970 32.600 0.266 0.000 1.365 95 M HN 0.514 nan 8.290 nan 0.000 0.411 96 D N -0.211 120.319 120.400 0.217 0.000 2.117 96 D HA -0.178 4.462 4.640 0.001 0.000 0.197 96 D C 2.033 178.421 176.300 0.147 0.000 0.987 96 D CA 1.342 55.464 54.000 0.204 0.000 0.829 96 D CB -0.322 40.549 40.800 0.118 0.000 0.961 96 D HN 0.549 nan 8.370 nan 0.000 0.460 97 Q N -0.124 119.744 119.800 0.114 0.000 2.096 97 Q HA -0.094 4.247 4.340 0.001 0.000 0.204 97 Q C 2.434 178.485 176.000 0.085 0.000 0.982 97 Q CA 0.750 56.604 55.803 0.085 0.000 0.850 97 Q CB -0.097 28.684 28.738 0.072 0.000 0.901 97 Q HN 0.343 nan 8.270 nan 0.000 0.422 98 L N -0.269 121.018 121.223 0.108 0.000 2.027 98 L HA -0.161 4.180 4.340 0.001 0.000 0.206 98 L C 2.434 179.321 176.870 0.029 0.000 1.074 98 L CA 0.651 55.541 54.840 0.083 0.000 0.745 98 L CB -0.362 41.760 42.059 0.104 0.000 0.898 98 L HN 0.328 nan 8.230 nan 0.000 0.433 99 M N -0.406 119.232 119.600 0.062 0.000 2.159 99 M HA -0.185 4.296 4.480 0.001 0.000 0.263 99 M C 2.064 178.373 176.300 0.015 0.000 1.063 99 M CA 1.581 56.892 55.300 0.020 0.000 1.110 99 M CB -1.013 31.706 32.600 0.199 0.000 1.374 99 M HN 0.253 nan 8.290 nan 0.000 0.411 100 E N 0.023 120.260 120.200 0.061 0.000 2.153 100 E HA -0.213 4.138 4.350 0.001 0.000 0.194 100 E C 1.668 178.265 176.600 -0.004 0.000 0.988 100 E CA 1.184 57.608 56.400 0.040 0.000 0.811 100 E CB -0.064 29.666 29.700 0.051 0.000 0.746 100 E HN 0.411 nan 8.360 nan 0.000 0.466 101 D N 0.695 121.090 120.400 -0.009 0.000 2.117 101 D HA -0.129 4.511 4.640 0.001 0.000 0.198 101 D C 1.888 178.146 176.300 -0.070 0.000 0.982 101 D CA 0.578 54.561 54.000 -0.028 0.000 0.828 101 D CB -0.066 40.733 40.800 -0.001 0.000 0.967 101 D HN 0.102 nan 8.370 nan 0.000 0.464 102 L N 0.047 121.209 121.223 -0.102 0.000 1.970 102 L HA -0.163 4.177 4.340 0.001 0.000 0.212 102 L C 2.405 179.152 176.870 -0.205 0.000 1.071 102 L CA 1.180 55.920 54.840 -0.167 0.000 0.751 102 L CB -0.447 41.391 42.059 -0.369 0.000 0.889 102 L HN -0.010 nan 8.230 nan 0.000 0.432 103 V N 0.203 120.016 119.914 -0.168 0.000 2.407 103 V HA -0.231 3.890 4.120 0.001 0.000 0.248 103 V C 2.668 178.700 176.094 -0.103 0.000 1.055 103 V CA 1.796 64.035 62.300 -0.100 0.000 1.049 103 V CB -1.139 30.686 31.823 0.004 0.000 0.662 103 V HN 0.677 nan 8.190 nan 0.000 0.455 104 G N -0.678 108.066 108.800 -0.093 0.000 2.440 104 G HA2 -0.256 3.704 3.960 0.001 0.000 0.218 104 G HA3 -0.256 3.704 3.960 0.001 0.000 0.218 104 G C 1.688 176.486 174.900 -0.170 0.000 1.154 104 G CA 1.577 46.620 45.100 -0.095 0.000 0.767 104 G HN 0.475 nan 8.290 nan 0.000 0.552 105 T N 1.252 115.651 114.554 -0.258 0.000 2.821 105 T HA 0.024 4.375 4.350 0.001 0.000 0.267 105 T C 2.427 176.769 174.700 -0.597 0.000 1.046 105 T CA 0.682 62.513 62.100 -0.448 0.000 1.139 105 T CB -0.149 68.356 68.868 -0.605 0.000 0.871 105 T HN 0.146 nan 8.240 nan 0.000 0.454 106 L N 0.741 121.653 121.223 -0.517 0.000 1.989 106 L HA -0.147 4.194 4.340 0.001 0.000 0.211 106 L C 2.752 179.476 176.870 -0.242 0.000 1.071 106 L CA 1.601 56.200 54.840 -0.403 0.000 0.749 106 L CB -0.587 41.363 42.059 -0.182 0.000 0.890 106 L HN 0.316 nan 8.230 nan 0.000 0.431 107 E N 0.086 120.194 120.200 -0.153 0.000 2.097 107 E HA -0.297 4.054 4.350 0.001 0.000 0.196 107 E C 2.226 178.766 176.600 -0.101 0.000 1.000 107 E CA 1.480 57.828 56.400 -0.086 0.000 0.804 107 E CB -0.237 29.436 29.700 -0.046 0.000 0.740 107 E HN 0.423 nan 8.360 nan 0.000 0.454 108 L N 0.793 121.927 121.223 -0.147 0.000 2.017 108 L HA -0.210 4.131 4.340 0.001 0.000 0.208 108 L C 2.209 179.005 176.870 -0.123 0.000 1.073 108 L CA 1.196 55.966 54.840 -0.117 0.000 0.745 108 L CB -0.091 41.883 42.059 -0.142 0.000 0.894 108 L HN 0.155 nan 8.230 nan 0.000 0.432 109 L N -0.387 120.683 121.223 -0.254 0.000 2.046 109 L HA -0.229 4.112 4.340 0.001 0.000 0.208 109 L C 2.852 179.530 176.870 -0.320 0.000 1.077 109 L CA 1.440 56.080 54.840 -0.334 0.000 0.747 109 L CB -0.638 41.097 42.059 -0.538 0.000 0.896 109 L HN 0.334 nan 8.230 nan 0.000 0.432 110 R N 0.421 120.795 120.500 -0.210 0.000 2.080 110 R HA -0.203 4.138 4.340 0.001 0.000 0.236 110 R C 1.911 178.239 176.300 0.048 0.000 1.137 110 R CA 2.236 58.291 56.100 -0.074 0.000 0.943 110 R CB -0.251 30.041 30.300 -0.014 0.000 0.846 110 R HN 0.335 nan 8.270 nan 0.000 0.431 111 D N 0.346 120.770 120.400 0.039 0.000 2.117 111 D HA -0.154 4.487 4.640 0.001 0.000 0.197 111 D C 1.821 178.218 176.300 0.162 0.000 0.987 111 D CA 1.383 55.432 54.000 0.083 0.000 0.829 111 D CB -0.235 40.596 40.800 0.051 0.000 0.961 111 D HN 0.487 nan 8.370 nan 0.000 0.460 112 E N -0.258 120.069 120.200 0.212 0.000 2.106 112 E HA -0.167 4.184 4.350 0.001 0.000 0.192 112 E C 2.007 178.970 176.600 0.605 0.000 0.984 112 E CA 0.560 57.193 56.400 0.387 0.000 0.806 112 E CB -0.156 29.783 29.700 0.399 0.000 0.750 112 E HN 0.332 nan 8.360 nan 0.000 0.458 113 Y N 1.479 121.963 120.300 0.306 0.000 2.224 113 Y HA -0.179 4.372 4.550 0.001 0.000 0.289 113 Y C 2.375 178.334 175.900 0.098 0.000 1.146 113 Y CA 0.951 59.238 58.100 0.312 0.000 1.182 113 Y CB -0.424 38.190 38.460 0.257 0.000 0.983 113 Y HN -0.083 nan 8.280 nan 0.000 0.524 114 K N 0.625 121.177 120.400 0.253 0.000 2.063 114 K HA -0.187 4.134 4.320 0.001 0.000 0.208 114 K C 1.767 178.380 176.600 0.021 0.000 1.048 114 K CA 1.639 57.990 56.287 0.107 0.000 0.928 114 K CB -0.326 32.231 32.500 0.094 0.000 0.713 114 K HN 0.230 nan 8.250 nan 0.000 0.442 115 Q N -0.644 119.182 119.800 0.043 0.000 2.084 115 Q HA -0.023 4.318 4.340 0.001 0.000 0.202 115 Q C 2.243 178.082 176.000 -0.269 0.000 0.978 115 Q CA 1.806 57.587 55.803 -0.037 0.000 0.844 115 Q CB -1.031 27.747 28.738 0.067 0.000 0.898 115 Q HN 0.493 nan 8.270 nan 0.000 0.426 116 G N 1.043 109.471 108.800 -0.620 0.000 2.422 116 G HA2 -0.170 3.791 3.960 0.001 0.000 0.218 116 G HA3 -0.170 3.791 3.960 0.001 0.000 0.218 116 G C 1.588 176.116 174.900 -0.619 0.000 1.146 116 G CA 0.513 44.754 45.100 -1.432 0.000 0.769 116 G HN 0.302 nan 8.290 nan 0.000 0.547 117 I N 0.242 120.618 120.570 -0.324 0.000 2.252 117 I HA -0.111 4.060 4.170 0.001 0.000 0.245 117 I C 2.768 178.791 176.117 -0.156 0.000 1.102 117 I CA 0.929 62.116 61.300 -0.188 0.000 1.385 117 I CB -0.170 37.779 38.000 -0.085 0.000 1.064 117 I HN 0.192 nan 8.210 nan 0.000 0.414 118 E N 0.702 120.819 120.200 -0.139 0.000 2.007 118 E HA -0.261 4.090 4.350 0.001 0.000 0.194 118 E C 2.189 178.716 176.600 -0.120 0.000 0.999 118 E CA 1.398 57.736 56.400 -0.103 0.000 0.811 118 E CB -0.404 29.252 29.700 -0.074 0.000 0.762 118 E HN 0.297 nan 8.360 nan 0.000 0.450 119 L N 1.122 122.249 121.223 -0.160 0.000 2.043 119 L HA -0.208 4.133 4.340 0.001 0.000 0.212 119 L C 2.460 179.248 176.870 -0.136 0.000 1.075 119 L CA 2.327 57.081 54.840 -0.144 0.000 0.752 119 L CB -0.997 40.947 42.059 -0.192 0.000 0.891 119 L HN 0.095 nan 8.230 nan 0.000 0.432 120 T N -1.568 112.875 114.554 -0.184 0.000 2.821 120 T HA -0.181 4.169 4.350 0.001 0.000 0.267 120 T C 1.724 176.364 174.700 -0.100 0.000 1.046 120 T CA 1.409 63.423 62.100 -0.144 0.000 1.139 120 T CB -0.375 68.385 68.868 -0.180 0.000 0.871 120 T HN 0.524 nan 8.240 nan 0.000 0.454 121 D N 0.717 121.057 120.400 -0.101 0.000 2.087 121 D HA -0.082 4.559 4.640 0.001 0.000 0.192 121 D C 2.269 178.534 176.300 -0.058 0.000 0.993 121 D CA 1.150 55.106 54.000 -0.073 0.000 0.828 121 D CB -0.030 40.728 40.800 -0.070 0.000 0.968 121 D HN 0.456 nan 8.370 nan 0.000 0.448 122 K N 0.581 120.946 120.400 -0.058 0.000 2.063 122 K HA -0.133 4.188 4.320 0.001 0.000 0.208 122 K C 2.005 178.581 176.600 -0.040 0.000 1.048 122 K CA 0.857 57.118 56.287 -0.044 0.000 0.928 122 K CB -0.196 32.278 32.500 -0.043 0.000 0.713 122 K HN 0.327 nan 8.250 nan 0.000 0.442 123 E N -0.162 120.010 120.200 -0.047 0.000 2.338 123 E HA -0.086 4.265 4.350 0.001 0.000 0.197 123 E C 0.998 177.577 176.600 -0.035 0.000 1.007 123 E CA 0.690 57.068 56.400 -0.038 0.000 0.849 123 E CB -0.008 29.667 29.700 -0.040 0.000 0.774 123 E HN 0.575 nan 8.360 nan 0.000 0.506 124 G N 2.763 111.538 108.800 -0.040 0.000 2.147 124 G HA2 -0.243 3.718 3.960 0.001 0.000 0.244 124 G HA3 -0.243 3.718 3.960 0.001 0.000 0.244 124 G C -0.104 174.773 174.900 -0.038 0.000 1.005 124 G CA 0.385 45.463 45.100 -0.036 0.000 0.713 124 G HN 0.265 nan 8.290 nan 0.000 0.515 125 D N 0.750 121.123 120.400 -0.046 0.000 2.500 125 D HA 0.316 4.957 4.640 0.001 0.000 0.219 125 D C 1.349 177.615 176.300 -0.055 0.000 1.137 125 D CA -0.371 53.602 54.000 -0.045 0.000 0.946 125 D CB 0.033 40.806 40.800 -0.045 0.000 1.022 125 D HN 0.288 nan 8.370 nan 0.000 0.518 126 D N 2.233 122.603 120.400 -0.049 0.000 2.123 126 D HA -0.144 4.497 4.640 0.001 0.000 0.196 126 D C 1.970 178.232 176.300 -0.063 0.000 0.992 126 D CA 0.820 54.788 54.000 -0.054 0.000 0.833 126 D CB 0.426 41.201 40.800 -0.043 0.000 0.954 126 D HN 0.283 nan 8.370 nan 0.000 0.455 127 V N 1.536 121.416 119.914 -0.057 0.000 2.255 127 V HA -0.246 3.874 4.120 0.001 0.000 0.247 127 V C 2.650 178.691 176.094 -0.089 0.000 1.051 127 V CA 2.113 64.374 62.300 -0.064 0.000 1.018 127 V CB -0.854 30.940 31.823 -0.048 0.000 0.641 127 V HN 0.229 nan 8.190 nan 0.000 0.445 128 T N 0.022 114.527 114.554 -0.082 0.000 2.759 128 T HA -0.228 4.123 4.350 0.001 0.000 0.269 128 T C 1.885 176.500 174.700 -0.141 0.000 1.042 128 T CA 1.661 63.700 62.100 -0.101 0.000 1.140 128 T CB -0.547 68.281 68.868 -0.067 0.000 0.864 128 T HN 0.562 nan 8.240 nan 0.000 0.455 129 N N 1.066 119.692 118.700 -0.124 0.000 2.036 129 N HA -0.198 4.543 4.740 0.001 0.000 0.195 129 N C 1.391 176.818 175.510 -0.139 0.000 1.037 129 N CA 1.782 54.754 53.050 -0.130 0.000 0.855 129 N CB -0.205 38.222 38.487 -0.100 0.000 1.033 129 N HN 0.207 nan 8.380 nan 0.000 0.423 130 D N 0.351 120.675 120.400 -0.127 0.000 2.178 130 D HA -0.083 4.558 4.640 0.001 0.000 0.201 130 D C 2.129 178.303 176.300 -0.210 0.000 0.980 130 D CA 0.702 54.623 54.000 -0.131 0.000 0.842 130 D CB -0.107 40.634 40.800 -0.099 0.000 0.948 130 D HN 0.369 nan 8.370 nan 0.000 0.472 131 M N -0.441 118.989 119.600 -0.284 0.000 2.067 131 M HA -0.160 4.321 4.480 0.001 0.000 0.260 131 M C 1.717 177.546 176.300 -0.785 0.000 1.069 131 M CA 0.875 55.850 55.300 -0.540 0.000 1.117 131 M CB -0.146 32.125 32.600 -0.549 0.000 1.334 131 M HN 0.084 nan 8.290 nan 0.000 0.407 132 L N 0.428 121.351 121.223 -0.499 0.000 2.042 132 L HA -0.186 4.155 4.340 0.001 0.000 0.210 132 L C 2.256 179.064 176.870 -0.105 0.000 1.076 132 L CA 1.796 56.436 54.840 -0.334 0.000 0.749 132 L CB -1.136 40.785 42.059 -0.230 0.000 0.893 132 L HN 0.318 nan 8.230 nan 0.000 0.432 133 I N -0.733 119.770 120.570 -0.111 0.000 2.163 133 I HA -0.329 3.841 4.170 0.001 0.000 0.243 133 I C 2.558 178.685 176.117 0.016 0.000 1.085 133 I CA 1.303 62.592 61.300 -0.018 0.000 1.347 133 I CB -0.536 37.440 38.000 -0.039 0.000 1.044 133 I HN 0.222 nan 8.210 nan 0.000 0.408 134 A N 0.858 123.639 122.820 -0.065 0.000 1.933 134 A HA -0.181 4.140 4.320 0.001 0.000 0.218 134 A C 2.038 179.742 177.584 0.200 0.000 1.175 134 A CA 1.444 53.490 52.037 0.015 0.000 0.628 134 A CB -0.740 18.238 19.000 -0.038 0.000 0.814 134 A HN 0.324 nan 8.150 nan 0.000 0.444 135 F N 0.108 120.135 119.950 0.127 0.000 2.186 135 F HA -0.026 4.502 4.527 0.001 0.000 0.299 135 F C 2.153 178.085 175.800 0.219 0.000 1.090 135 F CA 1.116 59.233 58.000 0.195 0.000 1.307 135 F CB -0.782 38.464 39.000 0.411 0.000 1.019 135 F HN 0.256 nan 8.300 nan 0.000 0.489 136 K N 0.430 121.092 120.400 0.437 0.000 2.097 136 K HA -0.074 4.247 4.320 0.001 0.000 0.205 136 K C 2.286 178.995 176.600 0.183 0.000 1.050 136 K CA 1.012 57.474 56.287 0.292 0.000 0.938 136 K CB -0.196 32.459 32.500 0.259 0.000 0.718 136 K HN 0.117 nan 8.250 nan 0.000 0.442 137 A N 0.575 123.484 122.820 0.149 0.000 1.892 137 A HA -0.229 4.092 4.320 0.001 0.000 0.218 137 A C 2.172 179.806 177.584 0.084 0.000 1.188 137 A CA 2.367 54.461 52.037 0.095 0.000 0.631 137 A CB -1.002 18.040 19.000 0.069 0.000 0.822 137 A HN 0.454 nan 8.150 nan 0.000 0.447 138 S N -0.578 115.178 115.700 0.094 0.000 2.368 138 S HA -0.103 4.368 4.470 0.001 0.000 0.224 138 S C 1.928 176.558 174.600 0.050 0.000 1.029 138 S CA 1.311 59.516 58.200 0.008 0.000 0.988 138 S CB -0.545 62.661 63.200 0.011 0.000 0.838 138 S HN 0.471 nan 8.310 nan 0.000 0.462 139 I N 1.720 122.419 120.570 0.215 0.000 2.208 139 I HA -0.193 3.978 4.170 0.001 0.000 0.245 139 I C 2.152 178.410 176.117 0.235 0.000 1.097 139 I CA 1.549 63.038 61.300 0.314 0.000 1.363 139 I CB -0.436 37.683 38.000 0.199 0.000 1.051 139 I HN 0.282 nan 8.210 nan 0.000 0.413 140 D N 0.696 121.193 120.400 0.162 0.000 2.144 140 D HA -0.209 4.431 4.640 0.001 0.000 0.199 140 D C 2.089 178.513 176.300 0.207 0.000 0.984 140 D CA 1.157 55.252 54.000 0.158 0.000 0.834 140 D CB -0.191 40.677 40.800 0.114 0.000 0.955 140 D HN 0.309 nan 8.370 nan 0.000 0.465 141 K N -0.081 120.416 120.400 0.162 0.000 2.057 141 K HA -0.152 4.168 4.320 0.001 0.000 0.206 141 K C 2.034 178.775 176.600 0.234 0.000 1.050 141 K CA 0.946 57.374 56.287 0.235 0.000 0.935 141 K CB 0.039 32.592 32.500 0.089 0.000 0.715 141 K HN 0.172 nan 8.250 nan 0.000 0.439 142 H N 0.933 120.154 119.070 0.252 0.000 2.319 142 H HA -0.131 4.425 4.556 0.001 0.000 0.299 142 H C 2.252 177.764 175.328 0.306 0.000 1.092 142 H CA 1.707 57.925 56.048 0.283 0.000 1.302 142 H CB -0.339 29.654 29.762 0.384 0.000 1.373 142 H HN 0.237 nan 8.280 nan 0.000 0.497 143 I N -0.160 120.652 120.570 0.403 0.000 2.208 143 I HA -0.296 3.874 4.170 0.001 0.000 0.245 143 I C 2.655 178.955 176.117 0.305 0.000 1.097 143 I CA 1.363 62.848 61.300 0.308 0.000 1.363 143 I CB -0.308 37.821 38.000 0.215 0.000 1.051 143 I HN 0.304 nan 8.210 nan 0.000 0.413 144 W N 1.851 123.233 121.300 0.137 0.000 2.358 144 W HA -0.208 4.453 4.660 0.001 0.000 0.303 144 W C 2.259 178.833 176.519 0.092 0.000 1.208 144 W CA 1.372 58.773 57.345 0.094 0.000 1.274 144 W CB -0.475 29.019 29.460 0.056 0.000 1.138 144 W HN -0.001 nan 8.180 nan 0.000 0.515 145 M N -0.670 118.678 119.600 -0.420 0.000 2.099 145 M HA -0.134 4.346 4.480 0.001 0.000 0.262 145 M C 2.088 178.143 176.300 -0.407 0.000 1.067 145 M CA 1.772 56.633 55.300 -0.731 0.000 1.124 145 M CB -1.005 31.162 32.600 -0.722 0.000 1.353 145 M HN -0.075 nan 8.290 nan 0.000 0.410 146 F N 0.678 120.593 119.950 -0.057 0.000 2.234 146 F HA -0.108 4.420 4.527 0.001 0.000 0.299 146 F C 2.424 178.290 175.800 0.110 0.000 1.087 146 F CA 1.188 59.201 58.000 0.021 0.000 1.340 146 F CB -0.403 38.596 39.000 -0.002 0.000 1.031 146 F HN 0.020 nan 8.300 nan 0.000 0.500 147 K N 0.030 120.558 120.400 0.214 0.000 2.062 147 K HA -0.060 4.261 4.320 0.001 0.000 0.205 147 K C 2.363 179.037 176.600 0.124 0.000 1.051 147 K CA 1.098 57.491 56.287 0.176 0.000 0.941 147 K CB -0.524 32.078 32.500 0.170 0.000 0.719 147 K HN 0.217 nan 8.250 nan 0.000 0.440 148 A N 1.221 124.064 122.820 0.040 0.000 1.940 148 A HA -0.195 4.126 4.320 0.001 0.000 0.219 148 A C 1.975 179.578 177.584 0.032 0.000 1.176 148 A CA 1.243 53.288 52.037 0.012 0.000 0.631 148 A CB -0.697 18.233 19.000 -0.116 0.000 0.814 148 A HN 0.374 nan 8.150 nan 0.000 0.446 149 F N 0.632 120.525 119.950 -0.094 0.000 2.102 149 F HA -0.113 4.415 4.527 0.001 0.000 0.298 149 F C 1.649 177.455 175.800 0.011 0.000 1.105 149 F CA 1.731 59.697 58.000 -0.056 0.000 1.239 149 F CB -0.278 38.684 39.000 -0.063 0.000 0.991 149 F HN 0.115 nan 8.300 nan 0.000 0.474 150 L N 0.243 121.538 121.223 0.120 0.000 2.633 150 L HA 0.079 4.420 4.340 0.001 0.000 0.235 150 L C 1.811 178.657 176.870 -0.039 0.000 1.163 150 L CA 0.802 55.652 54.840 0.017 0.000 0.859 150 L CB -1.210 40.945 42.059 0.160 0.000 0.973 150 L HN 0.574 nan 8.230 nan 0.000 0.451 151 G N -0.701 108.075 108.800 -0.040 0.000 2.159 151 G HA2 -0.225 3.736 3.960 0.001 0.000 0.256 151 G HA3 -0.225 3.736 3.960 0.001 0.000 0.256 151 G C 0.285 175.198 174.900 0.023 0.000 0.977 151 G CA -0.020 45.066 45.100 -0.023 0.000 0.652 151 G HN 0.196 nan 8.290 nan 0.000 0.531 152 K N 0.188 120.620 120.400 0.053 0.000 2.185 152 K HA 0.849 5.170 4.320 0.001 0.000 0.240 152 K C 0.578 177.239 176.600 0.102 0.000 0.983 152 K CA 0.002 56.332 56.287 0.071 0.000 0.873 152 K CB 1.518 34.063 32.500 0.075 0.000 1.118 152 K HN 0.610 nan 8.250 nan 0.000 0.441 153 A N 1.570 124.450 122.820 0.099 0.000 2.304 153 A HA 0.399 4.720 4.320 0.001 0.000 0.271 153 A C -1.653 176.015 177.584 0.141 0.000 1.091 153 A CA -1.200 50.911 52.037 0.124 0.000 0.812 153 A CB -0.050 19.001 19.000 0.086 0.000 1.056 153 A HN 0.357 nan 8.150 nan 0.000 0.489 154 P HA -0.115 nan 4.420 nan 0.000 0.215 154 P C 0.880 178.257 177.300 0.128 0.000 1.157 154 P CA 1.225 64.441 63.100 0.192 0.000 0.868 154 P CB 0.016 31.845 31.700 0.216 0.000 0.788 155 L N -1.845 119.435 121.223 0.094 0.000 2.612 155 L HA 0.135 4.476 4.340 0.001 0.000 0.230 155 L C 1.214 178.119 176.870 0.058 0.000 1.140 155 L CA -0.137 54.744 54.840 0.068 0.000 0.896 155 L CB -0.670 41.420 42.059 0.051 0.000 1.065 155 L HN -0.014 nan 8.230 nan 0.000 0.447 156 E N 0.000 120.240 120.200 0.067 0.000 2.725 156 E HA 0.000 4.351 4.350 0.001 0.000 0.291 156 E CA 0.000 56.434 56.400 0.056 0.000 0.976 156 E CB 0.000 29.738 29.700 0.063 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440