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 1v8p_1_L DATA FIRST_RESID 2 DATA SEQUENCE AVEYLVDASA LYALAAHYDK WIKHREKLAI LHLTIYEAGN ALWKEARLGR DATA SEQUENCE VDWAAASRHL KKVLSSFKVL EDPPLDEVLR VAVERGLTFY DASYAYVAES DATA SEQUENCE SGLVLVTQDR ELLAKTKGAI DVETLLVRLA AQ 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.606 177.584 0.036 0.000 1.274 2 A CA 0.000 52.052 52.037 0.025 0.000 0.836 2 A CB 0.000 19.006 19.000 0.010 0.000 0.831 3 V N 1.242 121.178 119.914 0.037 0.000 2.655 3 V HA 0.157 4.277 4.120 0.000 0.000 0.300 3 V C 0.961 177.061 176.094 0.010 0.000 1.044 3 V CA 1.240 63.573 62.300 0.055 0.000 1.095 3 V CB 0.844 32.701 31.823 0.057 0.000 0.952 3 V HN 0.990 nan 8.190 nan 0.000 0.485 4 E N 2.551 122.758 120.200 0.012 0.000 2.421 4 E HA 0.177 4.527 4.350 0.000 0.000 0.209 4 E C -0.994 175.359 176.600 -0.411 0.000 0.871 4 E CA 0.199 56.467 56.400 -0.219 0.000 1.064 4 E CB 0.876 30.393 29.700 -0.305 0.000 1.075 4 E HN 0.725 nan 8.360 nan 0.000 0.513 5 Y N 0.529 120.844 120.300 0.026 0.000 2.425 5 Y HA 0.403 4.953 4.550 0.000 0.000 0.344 5 Y C -0.607 175.323 175.900 0.051 0.000 0.969 5 Y CA -1.266 56.850 58.100 0.028 0.000 1.052 5 Y CB 1.426 39.899 38.460 0.021 0.000 1.215 5 Y HN -0.103 nan 8.280 nan 0.000 0.451 6 L N 4.233 125.562 121.223 0.177 0.000 2.272 6 L HA 0.713 5.053 4.340 0.000 0.000 0.289 6 L C -1.055 175.897 176.870 0.136 0.000 1.032 6 L CA -0.621 54.309 54.840 0.149 0.000 0.810 6 L CB 0.809 42.941 42.059 0.123 0.000 1.205 6 L HN 0.465 nan 8.230 nan 0.000 0.422 7 V N 4.574 124.544 119.914 0.093 0.000 2.532 7 V HA 0.486 4.606 4.120 0.000 0.000 0.295 7 V C -0.226 175.818 176.094 -0.084 0.000 1.041 7 V CA -0.700 61.578 62.300 -0.037 0.000 0.926 7 V CB 1.617 33.349 31.823 -0.151 0.000 0.992 7 V HN 0.901 nan 8.190 nan 0.000 0.457 8 D N 3.458 123.700 120.400 -0.265 0.000 2.549 8 D HA 0.538 5.178 4.640 0.000 0.000 0.270 8 D C 0.997 177.095 176.300 -0.337 0.000 1.181 8 D CA -0.094 53.556 54.000 -0.582 0.000 1.070 8 D CB 1.518 41.617 40.800 -1.168 0.000 1.154 8 D HN 0.461 nan 8.370 nan 0.000 0.602 9 A N -0.042 122.601 122.820 -0.296 0.000 1.933 9 A HA -0.123 4.197 4.320 0.000 0.000 0.218 9 A C 2.080 179.613 177.584 -0.085 0.000 1.175 9 A CA 2.455 54.418 52.037 -0.124 0.000 0.628 9 A CB -1.256 17.712 19.000 -0.054 0.000 0.814 9 A HN 0.647 nan 8.150 nan 0.000 0.444 10 S N 0.115 115.732 115.700 -0.137 0.000 2.402 10 S HA 0.078 4.548 4.470 0.000 0.000 0.229 10 S C 2.040 176.618 174.600 -0.036 0.000 1.021 10 S CA 1.206 59.358 58.200 -0.080 0.000 0.974 10 S CB -0.564 62.573 63.200 -0.105 0.000 0.800 10 S HN 0.827 nan 8.310 nan 0.000 0.484 11 A N 2.436 125.194 122.820 -0.103 0.000 1.872 11 A HA 0.159 4.479 4.320 0.000 0.000 0.214 11 A C 2.227 179.744 177.584 -0.111 0.000 1.187 11 A CA 1.202 53.176 52.037 -0.106 0.000 0.614 11 A CB -0.850 18.061 19.000 -0.149 0.000 0.826 11 A HN 0.463 nan 8.150 nan 0.000 0.442 12 L N -1.324 119.801 121.223 -0.163 0.000 2.013 12 L HA -0.212 4.128 4.340 0.000 0.000 0.212 12 L C 2.285 179.121 176.870 -0.055 0.000 1.073 12 L CA 2.413 57.123 54.840 -0.216 0.000 0.753 12 L CB -1.419 40.478 42.059 -0.270 0.000 0.890 12 L HN 0.519 nan 8.230 nan 0.000 0.432 13 Y N 0.355 120.602 120.300 -0.088 0.000 2.151 13 Y HA -0.274 4.276 4.550 0.000 0.000 0.284 13 Y C 2.611 178.528 175.900 0.028 0.000 1.166 13 Y CA 2.343 60.431 58.100 -0.020 0.000 1.163 13 Y CB -0.399 38.049 38.460 -0.021 0.000 0.974 13 Y HN 0.338 nan 8.280 nan 0.000 0.511 14 A N -0.568 122.349 122.820 0.161 0.000 1.897 14 A HA -0.105 4.215 4.320 0.000 0.000 0.215 14 A C 2.238 179.948 177.584 0.210 0.000 1.181 14 A CA 1.359 53.493 52.037 0.163 0.000 0.620 14 A CB -1.034 18.041 19.000 0.125 0.000 0.821 14 A HN 0.470 nan 8.150 nan 0.000 0.443 15 L N -0.436 120.847 121.223 0.099 0.000 2.079 15 L HA -0.242 4.098 4.340 0.000 0.000 0.210 15 L C 2.963 180.069 176.870 0.393 0.000 1.081 15 L CA 0.985 55.880 54.840 0.092 0.000 0.752 15 L CB -0.559 41.272 42.059 -0.379 0.000 0.896 15 L HN 0.445 nan 8.230 nan 0.000 0.433 16 A N -0.038 122.933 122.820 0.253 0.000 2.139 16 A HA -0.113 4.207 4.320 0.000 0.000 0.221 16 A C 2.066 179.846 177.584 0.327 0.000 1.159 16 A CA 1.653 53.861 52.037 0.286 0.000 0.662 16 A CB -0.503 18.485 19.000 -0.021 0.000 0.796 16 A HN 0.420 nan 8.150 nan 0.000 0.463 17 A N -1.861 121.081 122.820 0.204 0.000 2.460 17 A HA 0.344 4.664 4.320 0.000 0.000 0.258 17 A C 0.649 178.070 177.584 -0.272 0.000 1.300 17 A CA -0.130 51.891 52.037 -0.027 0.000 0.913 17 A CB -0.144 18.758 19.000 -0.164 0.000 1.031 17 A HN 0.554 nan 8.150 nan 0.000 0.512 18 H N -2.761 116.541 119.070 0.387 0.000 3.043 18 H HA 0.045 4.601 4.556 0.000 0.000 0.244 18 H C 0.611 176.156 175.328 0.362 0.000 1.199 18 H CA -0.422 55.842 56.048 0.359 0.000 0.956 18 H CB -0.312 29.673 29.762 0.371 0.000 2.305 18 H HN 0.473 nan 8.280 nan 0.000 0.665 19 Y N 3.021 123.448 120.300 0.212 0.000 2.003 19 Y HA -0.405 4.145 4.550 0.000 0.000 0.261 19 Y C 1.868 177.356 175.900 -0.687 0.000 1.211 19 Y CA 2.503 60.386 58.100 -0.362 0.000 1.098 19 Y CB -0.102 38.271 38.460 -0.146 0.000 0.925 19 Y HN 0.196 nan 8.280 nan 0.000 0.498 20 D N -0.067 120.197 120.400 -0.226 0.000 2.133 20 D HA -0.231 4.409 4.640 0.000 0.000 0.192 20 D C 1.994 178.132 176.300 -0.271 0.000 1.001 20 D CA 2.129 55.978 54.000 -0.252 0.000 0.844 20 D CB -0.399 40.365 40.800 -0.059 0.000 0.944 20 D HN 0.502 nan 8.370 nan 0.000 0.447 21 K N 0.071 120.408 120.400 -0.105 0.000 2.281 21 K HA -0.120 4.200 4.320 0.000 0.000 0.203 21 K C 1.884 178.539 176.600 0.092 0.000 1.046 21 K CA 1.047 57.357 56.287 0.039 0.000 0.938 21 K CB -0.052 32.558 32.500 0.185 0.000 0.737 21 K HN 0.504 nan 8.250 nan 0.000 0.458 22 W N 0.240 121.512 121.300 -0.045 0.000 2.592 22 W HA 0.190 4.850 4.660 0.000 0.000 0.306 22 W C 1.194 177.601 176.519 -0.187 0.000 0.991 22 W CA -0.277 57.042 57.345 -0.042 0.000 1.430 22 W CB -0.592 28.831 29.460 -0.061 0.000 1.017 22 W HN -0.132 nan 8.180 nan 0.000 0.557 23 I N 2.067 122.065 120.570 -0.954 0.000 2.194 23 I HA -0.333 3.837 4.170 0.000 0.000 0.246 23 I C 2.155 178.008 176.117 -0.440 0.000 1.093 23 I CA 2.305 63.074 61.300 -0.886 0.000 1.355 23 I CB -0.967 36.341 38.000 -1.154 0.000 1.046 23 I HN -0.131 nan 8.210 nan 0.000 0.413 24 K N 0.270 120.423 120.400 -0.411 0.000 2.280 24 K HA -0.117 4.204 4.320 0.000 0.000 0.202 24 K C 1.501 177.859 176.600 -0.404 0.000 1.047 24 K CA 1.348 57.398 56.287 -0.395 0.000 0.942 24 K CB -0.568 31.662 32.500 -0.450 0.000 0.739 24 K HN 0.537 nan 8.250 nan 0.000 0.457 25 H N 1.142 120.167 119.070 -0.075 0.000 2.551 25 H HA 0.122 4.678 4.556 0.000 0.000 0.271 25 H C 1.806 177.128 175.328 -0.010 0.000 0.984 25 H CA 0.467 56.504 56.048 -0.017 0.000 1.164 25 H CB 0.224 29.991 29.762 0.009 0.000 1.437 25 H HN 0.349 nan 8.280 nan 0.000 0.550 26 R N 1.443 121.952 120.500 0.015 0.000 2.174 26 R HA -0.177 4.163 4.340 0.000 0.000 0.253 26 R C 1.159 177.454 176.300 -0.009 0.000 1.165 26 R CA 1.661 57.735 56.100 -0.043 0.000 0.984 26 R CB -0.207 30.019 30.300 -0.124 0.000 0.873 26 R HN 0.144 nan 8.270 nan 0.000 0.456 27 E N 1.131 121.342 120.200 0.018 0.000 2.204 27 E HA -0.150 4.200 4.350 0.000 0.000 0.195 27 E C 1.632 178.280 176.600 0.080 0.000 0.990 27 E CA 1.364 57.788 56.400 0.039 0.000 0.821 27 E CB -0.029 29.691 29.700 0.033 0.000 0.750 27 E HN 0.626 nan 8.360 nan 0.000 0.477 28 K N 0.044 120.518 120.400 0.124 0.000 2.243 28 K HA 0.011 4.331 4.320 0.000 0.000 0.201 28 K C 0.372 177.115 176.600 0.239 0.000 1.051 28 K CA 0.147 56.550 56.287 0.193 0.000 0.970 28 K CB 0.211 32.880 32.500 0.281 0.000 0.755 28 K HN -0.034 nan 8.250 nan 0.000 0.465 29 L N 1.275 122.605 121.223 0.177 0.000 2.331 29 L HA 0.287 4.627 4.340 0.000 0.000 0.278 29 L C 0.024 177.063 176.870 0.282 0.000 1.106 29 L CA -0.323 54.650 54.840 0.222 0.000 0.824 29 L CB 0.772 42.879 42.059 0.079 0.000 1.142 29 L HN 0.034 nan 8.230 nan 0.000 0.443 30 A N 4.971 127.976 122.820 0.309 0.000 2.454 30 A HA 0.944 5.264 4.320 0.000 0.000 0.302 30 A C -0.592 177.106 177.584 0.189 0.000 1.079 30 A CA -0.518 51.664 52.037 0.243 0.000 0.731 30 A CB 1.785 20.867 19.000 0.136 0.000 1.299 30 A HN 0.688 nan 8.150 nan 0.000 0.413 31 I N -1.482 119.152 120.570 0.106 0.000 3.239 31 I HA 0.738 4.908 4.170 0.000 0.000 0.314 31 I C -1.187 174.923 176.117 -0.012 0.000 1.126 31 I CA -1.164 60.151 61.300 0.026 0.000 0.973 31 I CB 1.679 39.617 38.000 -0.103 0.000 1.252 31 I HN 0.541 nan 8.210 nan 0.000 0.463 32 L N 1.165 122.387 121.223 -0.002 0.000 2.365 32 L HA 0.431 4.771 4.340 0.000 0.000 0.267 32 L C 1.398 178.229 176.870 -0.065 0.000 1.033 32 L CA -0.888 53.902 54.840 -0.083 0.000 0.802 32 L CB 0.969 42.918 42.059 -0.184 0.000 1.267 32 L HN 0.622 nan 8.230 nan 0.000 0.457 33 H N 0.499 119.600 119.070 0.051 0.000 2.353 33 H HA -0.122 4.434 4.556 0.000 0.000 0.300 33 H C 1.972 177.389 175.328 0.148 0.000 1.090 33 H CA 1.368 57.469 56.048 0.089 0.000 1.327 33 H CB 0.348 30.197 29.762 0.145 0.000 1.383 33 H HN 0.483 nan 8.280 nan 0.000 0.508 34 L N 0.875 122.287 121.223 0.314 0.000 2.021 34 L HA -0.244 4.096 4.340 0.000 0.000 0.215 34 L C 2.122 179.166 176.870 0.290 0.000 1.074 34 L CA 1.891 56.951 54.840 0.366 0.000 0.760 34 L CB -0.616 41.594 42.059 0.251 0.000 0.889 34 L HN 0.297 nan 8.230 nan 0.000 0.433 35 T N 0.421 115.099 114.554 0.207 0.000 2.685 35 T HA -0.286 4.064 4.350 0.000 0.000 0.268 35 T C 1.809 176.521 174.700 0.020 0.000 1.034 35 T CA 2.044 64.232 62.100 0.147 0.000 1.149 35 T CB -0.463 68.458 68.868 0.089 0.000 0.860 35 T HN 0.368 nan 8.240 nan 0.000 0.449 36 I N -0.257 120.254 120.570 -0.098 0.000 2.226 36 I HA -0.196 3.974 4.170 0.000 0.000 0.245 36 I C 2.199 178.173 176.117 -0.238 0.000 1.100 36 I CA 1.631 62.791 61.300 -0.234 0.000 1.374 36 I CB -0.466 37.281 38.000 -0.422 0.000 1.057 36 I HN 0.294 nan 8.210 nan 0.000 0.413 37 Y N 0.878 121.220 120.300 0.070 0.000 2.184 37 Y HA -0.157 4.393 4.550 0.000 0.000 0.290 37 Y C 2.592 178.510 175.900 0.030 0.000 1.129 37 Y CA 0.945 59.072 58.100 0.043 0.000 1.144 37 Y CB -0.505 37.975 38.460 0.033 0.000 0.995 37 Y HN 0.103 nan 8.280 nan 0.000 0.513 38 E N 0.379 120.674 120.200 0.159 0.000 2.085 38 E HA -0.253 4.097 4.350 0.000 0.000 0.194 38 E C 2.400 179.043 176.600 0.072 0.000 0.994 38 E CA 1.048 57.487 56.400 0.065 0.000 0.801 38 E CB -0.299 29.425 29.700 0.041 0.000 0.743 38 E HN 0.506 nan 8.360 nan 0.000 0.453 39 A N 1.236 124.112 122.820 0.094 0.000 1.898 39 A HA -0.075 4.245 4.320 0.000 0.000 0.216 39 A C 2.430 180.142 177.584 0.212 0.000 1.181 39 A CA 1.644 53.786 52.037 0.175 0.000 0.620 39 A CB -1.112 17.966 19.000 0.130 0.000 0.819 39 A HN 0.355 nan 8.150 nan 0.000 0.442 40 G N 0.083 108.972 108.800 0.148 0.000 2.480 40 G HA2 -0.354 3.606 3.960 0.000 0.000 0.216 40 G HA3 -0.354 3.606 3.960 0.000 0.000 0.216 40 G C 1.583 176.619 174.900 0.228 0.000 1.200 40 G CA 1.092 46.295 45.100 0.173 0.000 0.782 40 G HN 0.599 nan 8.290 nan 0.000 0.554 41 N N 1.263 120.081 118.700 0.196 0.000 2.094 41 N HA -0.178 4.563 4.740 0.000 0.000 0.191 41 N C 2.479 178.164 175.510 0.292 0.000 1.023 41 N CA 1.560 54.771 53.050 0.269 0.000 0.857 41 N CB -0.208 38.374 38.487 0.158 0.000 1.013 41 N HN 0.266 nan 8.380 nan 0.000 0.426 42 A N 1.436 124.335 122.820 0.132 0.000 1.930 42 A HA -0.070 4.250 4.320 0.000 0.000 0.217 42 A C 2.326 179.962 177.584 0.086 0.000 1.175 42 A CA 0.681 52.708 52.037 -0.018 0.000 0.627 42 A CB -0.595 18.217 19.000 -0.313 0.000 0.815 42 A HN 0.408 nan 8.150 nan 0.000 0.443 43 L N -1.858 119.525 121.223 0.268 0.000 2.179 43 L HA -0.102 4.238 4.340 0.000 0.000 0.208 43 L C 2.371 179.372 176.870 0.219 0.000 1.096 43 L CA 1.405 56.429 54.840 0.306 0.000 0.779 43 L CB -0.294 41.962 42.059 0.327 0.000 0.922 43 L HN 0.762 nan 8.230 nan 0.000 0.443 44 W N 1.550 122.883 121.300 0.055 0.000 2.335 44 W HA -0.263 4.398 4.660 0.000 0.000 0.311 44 W C 2.294 178.786 176.519 -0.046 0.000 1.213 44 W CA 1.784 59.117 57.345 -0.020 0.000 1.274 44 W CB -0.225 29.220 29.460 -0.025 0.000 1.148 44 W HN -0.079 nan 8.180 nan 0.000 0.498 45 K N 0.008 120.167 120.400 -0.401 0.000 2.152 45 K HA -0.206 4.114 4.320 0.000 0.000 0.206 45 K C 1.849 178.218 176.600 -0.385 0.000 1.048 45 K CA 1.977 57.894 56.287 -0.616 0.000 0.933 45 K CB -0.358 31.945 32.500 -0.328 0.000 0.721 45 K HN 0.345 nan 8.250 nan 0.000 0.447 46 E N 0.386 120.477 120.200 -0.183 0.000 2.152 46 E HA -0.103 4.247 4.350 0.000 0.000 0.192 46 E C 2.018 178.557 176.600 -0.101 0.000 0.983 46 E CA 0.651 56.999 56.400 -0.087 0.000 0.818 46 E CB 0.011 29.735 29.700 0.040 0.000 0.758 46 E HN 0.318 nan 8.360 nan 0.000 0.467 47 A N 1.900 124.629 122.820 -0.153 0.000 1.835 47 A HA -0.179 4.141 4.320 0.000 0.000 0.215 47 A C 2.083 179.487 177.584 -0.300 0.000 1.199 47 A CA 1.039 52.940 52.037 -0.226 0.000 0.615 47 A CB -0.365 18.389 19.000 -0.411 0.000 0.838 47 A HN 0.016 nan 8.150 nan 0.000 0.444 48 R N -0.414 119.814 120.500 -0.452 0.000 2.153 48 R HA -0.140 4.200 4.340 0.000 0.000 0.252 48 R C 1.692 177.838 176.300 -0.258 0.000 1.158 48 R CA 1.399 57.251 56.100 -0.412 0.000 0.975 48 R CB -0.915 28.985 30.300 -0.667 0.000 0.871 48 R HN 0.605 nan 8.270 nan 0.000 0.450 49 L N -0.552 120.534 121.223 -0.229 0.000 2.627 49 L HA 0.094 4.434 4.340 0.000 0.000 0.233 49 L C 1.104 177.928 176.870 -0.077 0.000 1.144 49 L CA 0.597 55.353 54.840 -0.140 0.000 0.892 49 L CB 0.144 42.124 42.059 -0.132 0.000 1.039 49 L HN 0.450 nan 8.230 nan 0.000 0.442 50 G N 0.388 109.151 108.800 -0.062 0.000 2.184 50 G HA2 -0.269 3.691 3.960 0.000 0.000 0.206 50 G HA3 -0.269 3.691 3.960 0.000 0.000 0.206 50 G C 0.387 175.314 174.900 0.045 0.000 0.995 50 G CA -0.334 44.762 45.100 -0.006 0.000 0.651 50 G HN 0.341 nan 8.290 nan 0.000 0.511 51 R N 1.230 121.766 120.500 0.059 0.000 2.399 51 R HA 0.400 4.740 4.340 0.000 0.000 0.324 51 R C 2.104 178.545 176.300 0.235 0.000 1.030 51 R CA 0.436 56.608 56.100 0.121 0.000 0.984 51 R CB 0.553 30.930 30.300 0.128 0.000 0.961 51 R HN 0.572 nan 8.270 nan 0.000 0.433 52 V N 1.068 121.082 119.914 0.167 0.000 2.295 52 V HA -0.181 3.939 4.120 0.000 0.000 0.246 52 V C 1.090 177.241 176.094 0.094 0.000 1.049 52 V CA 1.777 64.172 62.300 0.158 0.000 1.024 52 V CB -0.502 31.364 31.823 0.071 0.000 0.648 52 V HN 0.848 nan 8.190 nan 0.000 0.447 53 D N 0.373 120.803 120.400 0.049 0.000 2.413 53 D HA -0.086 4.554 4.640 0.000 0.000 0.237 53 D C 1.710 177.987 176.300 -0.037 0.000 1.171 53 D CA -0.045 53.922 54.000 -0.056 0.000 0.839 53 D CB -1.102 39.677 40.800 -0.035 0.000 0.950 53 D HN 0.844 nan 8.370 nan 0.000 0.499 54 W N 0.638 121.957 121.300 0.032 0.000 2.325 54 W HA -0.158 4.502 4.660 0.000 0.000 0.299 54 W C 1.345 177.895 176.519 0.052 0.000 1.215 54 W CA 1.025 58.399 57.345 0.049 0.000 1.244 54 W CB -1.162 28.332 29.460 0.057 0.000 1.140 54 W HN 0.121 nan 8.180 nan 0.000 0.523 55 A N 2.073 124.432 122.820 -0.768 0.000 1.858 55 A HA -0.008 4.312 4.320 0.000 0.000 0.216 55 A C 2.432 179.868 177.584 -0.246 0.000 1.190 55 A CA 3.111 54.727 52.037 -0.703 0.000 0.617 55 A CB -1.317 17.104 19.000 -0.967 0.000 0.827 55 A HN 0.352 nan 8.150 nan 0.000 0.443 56 A N -0.108 122.585 122.820 -0.211 0.000 1.865 56 A HA 0.110 4.430 4.320 0.000 0.000 0.217 56 A C 2.573 180.146 177.584 -0.018 0.000 1.191 56 A CA 2.545 54.520 52.037 -0.103 0.000 0.623 56 A CB -1.307 17.631 19.000 -0.102 0.000 0.826 56 A HN 1.222 nan 8.150 nan 0.000 0.444 57 A N 0.454 123.283 122.820 0.016 0.000 1.903 57 A HA -0.218 4.102 4.320 0.000 0.000 0.219 57 A C 2.522 180.167 177.584 0.103 0.000 1.191 57 A CA 2.998 55.085 52.037 0.085 0.000 0.638 57 A CB -1.264 17.801 19.000 0.109 0.000 0.823 57 A HN 1.142 nan 8.150 nan 0.000 0.451 58 S N -0.401 115.368 115.700 0.115 0.000 2.383 58 S HA -0.223 4.247 4.470 0.000 0.000 0.229 58 S C 2.005 176.649 174.600 0.074 0.000 1.030 58 S CA 1.386 59.661 58.200 0.126 0.000 1.002 58 S CB -0.438 62.880 63.200 0.197 0.000 0.829 58 S HN 0.620 nan 8.310 nan 0.000 0.467 59 R N 0.176 120.708 120.500 0.053 0.000 2.066 59 R HA -0.074 4.266 4.340 0.000 0.000 0.232 59 R C 2.539 178.868 176.300 0.048 0.000 1.131 59 R CA 1.596 57.717 56.100 0.037 0.000 0.955 59 R CB -0.567 29.740 30.300 0.011 0.000 0.851 59 R HN 0.630 nan 8.270 nan 0.000 0.432 60 H N 0.672 119.715 119.070 -0.045 0.000 2.387 60 H HA -0.086 4.470 4.556 0.000 0.000 0.299 60 H C 1.794 177.097 175.328 -0.042 0.000 1.099 60 H CA 1.511 57.516 56.048 -0.073 0.000 1.315 60 H CB -0.182 29.529 29.762 -0.086 0.000 1.380 60 H HN 0.126 nan 8.280 nan 0.000 0.513 61 L N -0.099 121.042 121.223 -0.138 0.000 2.156 61 L HA -0.109 4.231 4.340 0.000 0.000 0.208 61 L C 2.471 179.296 176.870 -0.075 0.000 1.095 61 L CA 1.465 56.203 54.840 -0.170 0.000 0.770 61 L CB -0.341 41.674 42.059 -0.073 0.000 0.914 61 L HN 0.303 nan 8.230 nan 0.000 0.439 62 K N 0.294 120.680 120.400 -0.023 0.000 2.097 62 K HA -0.263 4.057 4.320 0.000 0.000 0.205 62 K C 2.170 178.784 176.600 0.025 0.000 1.050 62 K CA 1.512 57.807 56.287 0.012 0.000 0.938 62 K CB 0.063 32.578 32.500 0.025 0.000 0.718 62 K HN 0.159 nan 8.250 nan 0.000 0.442 63 K N 0.407 120.804 120.400 -0.006 0.000 1.973 63 K HA -0.123 4.197 4.320 0.000 0.000 0.212 63 K C 1.902 178.556 176.600 0.089 0.000 1.047 63 K CA 1.686 57.977 56.287 0.007 0.000 0.937 63 K CB -0.199 32.263 32.500 -0.064 0.000 0.721 63 K HN -0.025 nan 8.250 nan 0.000 0.440 64 V N 1.862 121.800 119.914 0.039 0.000 2.250 64 V HA -0.320 3.800 4.120 0.000 0.000 0.250 64 V C 2.418 178.788 176.094 0.460 0.000 1.060 64 V CA 2.102 64.600 62.300 0.330 0.000 1.030 64 V CB -0.499 31.431 31.823 0.179 0.000 0.643 64 V HN 0.374 nan 8.190 nan 0.000 0.445 65 L N 0.779 122.138 121.223 0.226 0.000 2.081 65 L HA -0.218 4.122 4.340 0.000 0.000 0.212 65 L C 2.672 179.712 176.870 0.284 0.000 1.080 65 L CA 2.000 56.957 54.840 0.195 0.000 0.754 65 L CB -0.610 41.478 42.059 0.049 0.000 0.893 65 L HN 0.620 nan 8.230 nan 0.000 0.433 66 S N -1.960 113.875 115.700 0.225 0.000 2.423 66 S HA -0.124 4.346 4.470 0.000 0.000 0.231 66 S C 1.950 176.680 174.600 0.217 0.000 1.014 66 S CA 1.113 59.424 58.200 0.185 0.000 0.965 66 S CB -0.292 62.981 63.200 0.123 0.000 0.785 66 S HN 0.349 nan 8.310 nan 0.000 0.495 67 S N 1.123 116.995 115.700 0.286 0.000 2.447 67 S HA 0.193 4.663 4.470 0.000 0.000 0.233 67 S C 0.153 174.785 174.600 0.054 0.000 1.006 67 S CA 0.458 58.750 58.200 0.154 0.000 0.957 67 S CB -0.406 62.883 63.200 0.149 0.000 0.773 67 S HN 0.533 nan 8.310 nan 0.000 0.507 68 F N 2.010 122.048 119.950 0.146 0.000 2.375 68 F HA 0.487 5.014 4.527 0.000 0.000 0.333 68 F C 0.401 176.235 175.800 0.057 0.000 1.104 68 F CA -1.432 56.627 58.000 0.098 0.000 1.149 68 F CB 0.540 39.574 39.000 0.057 0.000 1.190 68 F HN -0.183 nan 8.300 nan 0.000 0.533 69 K N 0.877 121.411 120.400 0.223 0.000 2.168 69 K HA 0.515 4.835 4.320 0.000 0.000 0.258 69 K C -1.443 175.218 176.600 0.101 0.000 1.010 69 K CA -0.210 56.153 56.287 0.127 0.000 0.929 69 K CB 0.916 33.475 32.500 0.098 0.000 0.998 69 K HN 0.417 nan 8.250 nan 0.000 0.479 70 V N 5.900 125.827 119.914 0.022 0.000 2.325 70 V HA 0.260 4.380 4.120 0.000 0.000 0.280 70 V C -0.095 175.936 176.094 -0.106 0.000 1.016 70 V CA -0.843 61.402 62.300 -0.091 0.000 0.818 70 V CB 0.597 32.289 31.823 -0.218 0.000 1.019 70 V HN 0.687 nan 8.190 nan 0.000 0.434 71 L N 2.488 123.668 121.223 -0.071 0.000 2.468 71 L HA 0.328 4.668 4.340 0.000 0.000 0.253 71 L C 0.900 177.759 176.870 -0.018 0.000 1.237 71 L CA -0.303 54.521 54.840 -0.027 0.000 0.823 71 L CB 0.324 42.377 42.059 -0.009 0.000 1.124 71 L HN 0.540 nan 8.230 nan 0.000 0.504 72 E N -0.005 120.223 120.200 0.046 0.000 2.392 72 E HA 0.059 4.409 4.350 0.000 0.000 0.259 72 E C -0.994 175.679 176.600 0.122 0.000 1.108 72 E CA -0.600 55.865 56.400 0.109 0.000 0.916 72 E CB 0.558 30.311 29.700 0.087 0.000 0.989 72 E HN 0.384 nan 8.360 nan 0.000 0.432 73 D N 2.541 123.043 120.400 0.170 0.000 2.350 73 D HA 0.141 4.781 4.640 0.000 0.000 0.249 73 D C -1.919 174.445 176.300 0.106 0.000 1.119 73 D CA -1.078 53.008 54.000 0.143 0.000 0.886 73 D CB 0.609 41.494 40.800 0.142 0.000 1.195 73 D HN 0.169 nan 8.370 nan 0.000 0.437 74 P HA 0.246 nan 4.420 nan 0.000 0.288 74 P C -2.567 174.778 177.300 0.076 0.000 1.291 74 P CA -0.934 62.247 63.100 0.136 0.000 0.766 74 P CB -0.379 31.423 31.700 0.170 0.000 1.242 75 P HA 0.271 nan 4.420 nan 0.000 0.284 75 P C 0.723 177.996 177.300 -0.044 0.000 1.432 75 P CA -0.371 62.722 63.100 -0.012 0.000 0.929 75 P CB 0.455 32.139 31.700 -0.026 0.000 1.158 76 L N 2.234 123.489 121.223 0.054 0.000 2.113 76 L HA -0.361 3.979 4.340 0.000 0.000 0.221 76 L C 1.859 178.784 176.870 0.093 0.000 1.084 76 L CA 2.118 57.063 54.840 0.176 0.000 0.787 76 L CB -0.356 41.746 42.059 0.071 0.000 0.893 76 L HN 0.308 nan 8.230 nan 0.000 0.440 77 D N -0.256 120.139 120.400 -0.009 0.000 2.177 77 D HA -0.274 4.366 4.640 0.000 0.000 0.189 77 D C 1.982 178.221 176.300 -0.101 0.000 1.002 77 D CA 2.303 56.276 54.000 -0.045 0.000 0.845 77 D CB -0.112 40.658 40.800 -0.051 0.000 0.960 77 D HN 0.568 nan 8.370 nan 0.000 0.447 78 E N -0.140 119.912 120.200 -0.246 0.000 2.076 78 E HA -0.060 4.290 4.350 0.000 0.000 0.190 78 E C 2.580 178.900 176.600 -0.466 0.000 0.979 78 E CA 0.374 56.521 56.400 -0.421 0.000 0.807 78 E CB -0.310 28.915 29.700 -0.792 0.000 0.761 78 E HN 0.243 nan 8.360 nan 0.000 0.454 79 V N 2.849 122.448 119.914 -0.525 0.000 2.324 79 V HA -0.246 3.874 4.120 0.000 0.000 0.250 79 V C 2.462 178.411 176.094 -0.241 0.000 1.060 79 V CA 1.443 63.467 62.300 -0.460 0.000 1.042 79 V CB -0.570 30.819 31.823 -0.723 0.000 0.650 79 V HN 0.292 nan 8.190 nan 0.000 0.450 80 L N 0.053 121.292 121.223 0.028 0.000 2.201 80 L HA -0.141 4.199 4.340 0.000 0.000 0.212 80 L C 2.545 179.435 176.870 0.034 0.000 1.105 80 L CA 1.873 56.809 54.840 0.159 0.000 0.775 80 L CB -0.709 41.472 42.059 0.202 0.000 0.913 80 L HN 0.328 nan 8.230 nan 0.000 0.440 81 R N -1.012 119.473 120.500 -0.025 0.000 2.115 81 R HA -0.082 4.258 4.340 0.000 0.000 0.226 81 R C 2.076 178.369 176.300 -0.012 0.000 1.100 81 R CA 1.080 57.168 56.100 -0.020 0.000 0.980 81 R CB 0.158 30.436 30.300 -0.035 0.000 0.875 81 R HN 0.282 nan 8.270 nan 0.000 0.445 82 V N 0.660 120.557 119.914 -0.028 0.000 2.407 82 V HA -0.113 4.007 4.120 0.000 0.000 0.245 82 V C 2.442 178.537 176.094 0.001 0.000 1.041 82 V CA 1.616 63.916 62.300 -0.000 0.000 1.040 82 V CB -0.485 31.349 31.823 0.019 0.000 0.671 82 V HN 0.424 nan 8.190 nan 0.000 0.455 83 A N 0.323 123.136 122.820 -0.012 0.000 1.873 83 A HA -0.207 4.113 4.320 0.000 0.000 0.218 83 A C 2.400 179.999 177.584 0.025 0.000 1.193 83 A CA 2.504 54.548 52.037 0.011 0.000 0.629 83 A CB -0.861 18.161 19.000 0.037 0.000 0.826 83 A HN 0.329 nan 8.150 nan 0.000 0.447 84 V N 0.052 119.981 119.914 0.025 0.000 2.261 84 V HA -0.280 3.840 4.120 0.000 0.000 0.246 84 V C 2.400 178.504 176.094 0.017 0.000 1.047 84 V CA 2.386 64.699 62.300 0.021 0.000 1.015 84 V CB -1.010 30.823 31.823 0.017 0.000 0.642 84 V HN 0.671 nan 8.190 nan 0.000 0.446 85 E N -0.024 120.185 120.200 0.014 0.000 2.150 85 E HA -0.140 4.210 4.350 0.000 0.000 0.193 85 E C 2.202 178.812 176.600 0.016 0.000 0.985 85 E CA 0.921 57.330 56.400 0.014 0.000 0.814 85 E CB -0.097 29.611 29.700 0.014 0.000 0.752 85 E HN 0.571 nan 8.360 nan 0.000 0.466 86 R N -0.464 120.047 120.500 0.018 0.000 2.362 86 R HA 0.171 4.511 4.340 0.000 0.000 0.227 86 R C 0.597 176.910 176.300 0.021 0.000 0.905 86 R CA 0.442 56.554 56.100 0.020 0.000 1.067 86 R CB 0.944 31.257 30.300 0.023 0.000 1.078 86 R HN 0.124 nan 8.270 nan 0.000 0.516 87 G N 2.215 111.029 108.800 0.023 0.000 2.326 87 G HA2 -0.246 3.714 3.960 0.000 0.000 0.286 87 G HA3 -0.246 3.714 3.960 0.000 0.000 0.286 87 G C -0.346 174.573 174.900 0.032 0.000 1.096 87 G CA -0.099 45.017 45.100 0.026 0.000 1.003 87 G HN 0.134 nan 8.290 nan 0.000 0.503 88 L N 0.433 121.678 121.223 0.037 0.000 2.381 88 L HA 0.659 4.999 4.340 0.000 0.000 0.268 88 L C 1.285 178.192 176.870 0.061 0.000 0.997 88 L CA -0.709 54.159 54.840 0.047 0.000 0.818 88 L CB 2.059 44.142 42.059 0.039 0.000 1.310 88 L HN 0.448 nan 8.230 nan 0.000 0.416 89 T N -1.953 112.654 114.554 0.089 0.000 2.734 89 T HA 0.000 4.350 4.350 0.000 0.000 0.314 89 T C 0.956 175.718 174.700 0.104 0.000 1.057 89 T CA 0.065 62.236 62.100 0.119 0.000 1.047 89 T CB 0.527 69.509 68.868 0.190 0.000 0.991 89 T HN 0.434 nan 8.240 nan 0.000 0.540 90 F N 0.865 120.762 119.950 -0.088 0.000 2.102 90 F HA -0.024 4.503 4.527 0.000 0.000 0.298 90 F C 2.013 177.751 175.800 -0.104 0.000 1.105 90 F CA 1.180 59.082 58.000 -0.163 0.000 1.239 90 F CB -0.732 38.077 39.000 -0.319 0.000 0.991 90 F HN 0.659 nan 8.300 nan 0.000 0.474 91 Y N 0.726 121.128 120.300 0.170 0.000 2.081 91 Y HA -0.292 4.258 4.550 0.000 0.000 0.280 91 Y C 2.497 178.482 175.900 0.142 0.000 1.163 91 Y CA 1.873 60.056 58.100 0.140 0.000 1.135 91 Y CB -1.258 37.319 38.460 0.196 0.000 0.970 91 Y HN 0.054 nan 8.280 nan 0.000 0.498 92 D N -0.726 119.852 120.400 0.296 0.000 2.178 92 D HA -0.089 4.551 4.640 0.000 0.000 0.202 92 D C 2.164 178.559 176.300 0.158 0.000 0.974 92 D CA 1.243 55.389 54.000 0.243 0.000 0.841 92 D CB -0.453 40.434 40.800 0.143 0.000 0.953 92 D HN 0.345 nan 8.370 nan 0.000 0.478 93 A N 0.178 123.008 122.820 0.017 0.000 2.066 93 A HA -0.061 4.259 4.320 0.000 0.000 0.218 93 A C 2.358 179.880 177.584 -0.104 0.000 1.157 93 A CA 1.011 53.015 52.037 -0.054 0.000 0.670 93 A CB -0.225 18.693 19.000 -0.136 0.000 0.804 93 A HN 0.082 nan 8.150 nan 0.000 0.453 94 S N -0.789 114.786 115.700 -0.207 0.000 2.354 94 S HA -0.182 4.288 4.470 0.000 0.000 0.219 94 S C 1.787 176.319 174.600 -0.113 0.000 1.035 94 S CA 1.811 59.849 58.200 -0.270 0.000 1.037 94 S CB -0.649 62.317 63.200 -0.390 0.000 0.956 94 S HN 0.694 nan 8.310 nan 0.000 0.428 95 Y N 1.846 122.147 120.300 0.001 0.000 2.128 95 Y HA -0.190 4.360 4.550 0.000 0.000 0.284 95 Y C 2.721 178.625 175.900 0.007 0.000 1.154 95 Y CA 0.835 58.942 58.100 0.011 0.000 1.149 95 Y CB -0.952 37.513 38.460 0.009 0.000 0.976 95 Y HN 0.275 nan 8.280 nan 0.000 0.505 96 A N -0.378 122.547 122.820 0.174 0.000 1.883 96 A HA -0.287 4.033 4.320 0.000 0.000 0.217 96 A C 2.084 179.711 177.584 0.072 0.000 1.186 96 A CA 1.940 54.037 52.037 0.099 0.000 0.624 96 A CB -1.427 17.622 19.000 0.082 0.000 0.822 96 A HN 0.592 nan 8.150 nan 0.000 0.444 97 Y N 0.837 121.117 120.300 -0.034 0.000 2.070 97 Y HA -0.212 4.338 4.550 0.000 0.000 0.280 97 Y C 2.411 178.289 175.900 -0.036 0.000 1.148 97 Y CA 2.095 60.165 58.100 -0.049 0.000 1.125 97 Y CB -0.649 37.757 38.460 -0.089 0.000 0.975 97 Y HN 0.060 nan 8.280 nan 0.000 0.492 98 V N 0.759 120.564 119.914 -0.181 0.000 2.287 98 V HA -0.349 3.771 4.120 0.000 0.000 0.248 98 V C 2.732 178.713 176.094 -0.189 0.000 1.053 98 V CA 1.954 64.113 62.300 -0.236 0.000 1.027 98 V CB -1.817 29.963 31.823 -0.072 0.000 0.646 98 V HN 0.583 nan 8.190 nan 0.000 0.447 99 A N -0.505 122.264 122.820 -0.085 0.000 1.908 99 A HA -0.268 4.052 4.320 0.000 0.000 0.218 99 A C 2.228 179.751 177.584 -0.102 0.000 1.181 99 A CA 2.141 54.145 52.037 -0.056 0.000 0.627 99 A CB -0.454 18.549 19.000 0.006 0.000 0.818 99 A HN 0.640 nan 8.150 nan 0.000 0.445 100 E N -0.237 119.886 120.200 -0.128 0.000 2.033 100 E HA -0.115 4.235 4.350 0.000 0.000 0.189 100 E C 2.424 178.910 176.600 -0.189 0.000 0.979 100 E CA 1.253 57.576 56.400 -0.128 0.000 0.802 100 E CB -0.174 29.474 29.700 -0.086 0.000 0.763 100 E HN 0.769 nan 8.360 nan 0.000 0.449 101 S N 0.186 115.674 115.700 -0.352 0.000 2.419 101 S HA -0.054 4.416 4.470 0.000 0.000 0.233 101 S C 1.863 176.326 174.600 -0.229 0.000 1.016 101 S CA 1.068 59.051 58.200 -0.361 0.000 0.974 101 S CB 0.051 62.810 63.200 -0.735 0.000 0.786 101 S HN -0.054 nan 8.310 nan 0.000 0.492 102 S N 0.442 116.019 115.700 -0.206 0.000 2.557 102 S HA 0.487 4.957 4.470 0.000 0.000 0.223 102 S C 1.102 175.643 174.600 -0.098 0.000 0.969 102 S CA 0.117 58.241 58.200 -0.127 0.000 0.927 102 S CB 0.144 63.280 63.200 -0.107 0.000 0.806 102 S HN 1.045 nan 8.310 nan 0.000 0.489 103 G N 2.001 110.739 108.800 -0.102 0.000 2.323 103 G HA2 -0.248 3.712 3.960 0.000 0.000 0.292 103 G HA3 -0.248 3.712 3.960 0.000 0.000 0.292 103 G C -0.179 174.664 174.900 -0.096 0.000 1.040 103 G CA 0.256 45.303 45.100 -0.087 0.000 0.942 103 G HN 0.465 nan 8.290 nan 0.000 0.506 104 L N -1.217 119.949 121.223 -0.096 0.000 2.313 104 L HA 0.692 5.032 4.340 0.000 0.000 0.268 104 L C 0.543 177.352 176.870 -0.102 0.000 1.010 104 L CA -1.465 53.310 54.840 -0.109 0.000 0.814 104 L CB 2.050 44.069 42.059 -0.068 0.000 1.304 104 L HN -0.074 nan 8.230 nan 0.000 0.441 105 V N 2.716 122.541 119.914 -0.147 0.000 2.383 105 V HA 0.240 4.360 4.120 0.000 0.000 0.275 105 V C 0.208 176.323 176.094 0.035 0.000 1.036 105 V CA -0.414 61.840 62.300 -0.078 0.000 0.889 105 V CB 1.494 33.235 31.823 -0.136 0.000 0.985 105 V HN 0.449 nan 8.190 nan 0.000 0.459 106 L N 6.072 127.320 121.223 0.043 0.000 2.380 106 L HA 0.417 4.757 4.340 0.000 0.000 0.273 106 L C -0.568 176.343 176.870 0.068 0.000 1.138 106 L CA -0.019 54.859 54.840 0.065 0.000 0.832 106 L CB 1.578 43.666 42.059 0.048 0.000 1.124 106 L HN 0.409 nan 8.230 nan 0.000 0.454 107 V N 4.314 124.259 119.914 0.051 0.000 2.350 107 V HA 0.387 4.507 4.120 0.000 0.000 0.285 107 V C 0.102 176.157 176.094 -0.066 0.000 1.014 107 V CA -0.341 61.963 62.300 0.007 0.000 0.831 107 V CB 1.399 33.216 31.823 -0.009 0.000 1.000 107 V HN 0.864 nan 8.190 nan 0.000 0.433 108 T N 3.022 117.535 114.554 -0.069 0.000 2.896 108 T HA 0.440 4.790 4.350 0.000 0.000 0.297 108 T C 0.065 174.720 174.700 -0.076 0.000 1.108 108 T CA -0.237 61.800 62.100 -0.105 0.000 1.004 108 T CB 2.290 71.091 68.868 -0.112 0.000 1.159 108 T HN 0.503 nan 8.240 nan 0.000 0.499 109 Q N 0.924 120.675 119.800 -0.081 0.000 2.317 109 Q HA 0.292 4.632 4.340 0.000 0.000 0.220 109 Q C -0.101 175.871 176.000 -0.046 0.000 0.873 109 Q CA 0.123 55.894 55.803 -0.053 0.000 0.936 109 Q CB 0.387 29.097 28.738 -0.046 0.000 1.105 109 Q HN 0.629 nan 8.270 nan 0.000 0.520 110 D N -0.079 120.286 120.400 -0.058 0.000 2.339 110 D HA 0.038 4.678 4.640 0.000 0.000 0.256 110 D C 0.504 176.788 176.300 -0.027 0.000 1.214 110 D CA -0.022 53.952 54.000 -0.043 0.000 0.877 110 D CB 0.893 41.663 40.800 -0.050 0.000 1.111 110 D HN -0.101 nan 8.370 nan 0.000 0.478 111 R N 2.660 123.149 120.500 -0.018 0.000 2.127 111 R HA -0.145 4.195 4.340 0.000 0.000 0.238 111 R C 1.582 177.879 176.300 -0.005 0.000 1.134 111 R CA 0.994 57.088 56.100 -0.010 0.000 0.975 111 R CB -0.194 30.102 30.300 -0.007 0.000 0.865 111 R HN 0.464 nan 8.270 nan 0.000 0.447 112 E N 0.260 120.458 120.200 -0.003 0.000 2.015 112 E HA -0.069 4.281 4.350 0.000 0.000 0.191 112 E C 1.808 178.412 176.600 0.006 0.000 0.991 112 E CA 1.147 57.549 56.400 0.004 0.000 0.802 112 E CB -0.307 29.398 29.700 0.009 0.000 0.759 112 E HN 0.217 nan 8.360 nan 0.000 0.447 113 L N 0.036 121.260 121.223 0.002 0.000 2.042 113 L HA -0.197 4.143 4.340 0.000 0.000 0.210 113 L C 2.475 179.347 176.870 0.003 0.000 1.076 113 L CA 0.863 55.706 54.840 0.005 0.000 0.749 113 L CB -0.347 41.707 42.059 -0.009 0.000 0.893 113 L HN 0.258 nan 8.230 nan 0.000 0.432 114 L N -0.460 120.760 121.223 -0.006 0.000 1.971 114 L HA -0.271 4.069 4.340 0.000 0.000 0.215 114 L C 2.686 179.557 176.870 0.002 0.000 1.072 114 L CA 1.643 56.481 54.840 -0.004 0.000 0.758 114 L CB -0.634 41.420 42.059 -0.007 0.000 0.889 114 L HN 0.270 nan 8.230 nan 0.000 0.433 115 A N -0.906 121.916 122.820 0.003 0.000 2.172 115 A HA -0.135 4.185 4.320 0.000 0.000 0.216 115 A C 2.001 179.590 177.584 0.008 0.000 1.154 115 A CA 1.269 53.309 52.037 0.005 0.000 0.701 115 A CB -0.196 18.807 19.000 0.004 0.000 0.789 115 A HN 0.404 nan 8.150 nan 0.000 0.465 116 K N -0.788 119.618 120.400 0.011 0.000 2.374 116 K HA 0.120 4.440 4.320 0.000 0.000 0.202 116 K C -0.629 175.982 176.600 0.018 0.000 1.040 116 K CA 0.159 56.455 56.287 0.015 0.000 1.085 116 K CB 0.853 33.365 32.500 0.019 0.000 0.873 116 K HN 0.246 nan 8.250 nan 0.000 0.539 117 T N 1.610 116.174 114.554 0.016 0.000 2.779 117 T HA 0.248 4.598 4.350 0.000 0.000 0.280 117 T C -0.461 174.244 174.700 0.007 0.000 0.987 117 T CA -0.655 61.455 62.100 0.017 0.000 0.966 117 T CB 1.667 70.549 68.868 0.023 0.000 0.933 117 T HN -0.088 nan 8.240 nan 0.000 0.442 118 K N 1.881 122.282 120.400 0.002 0.000 2.436 118 K HA 0.351 4.671 4.320 0.000 0.000 0.282 118 K C 1.333 177.928 176.600 -0.009 0.000 1.044 118 K CA 0.919 57.203 56.287 -0.005 0.000 1.028 118 K CB 0.074 32.568 32.500 -0.010 0.000 0.919 118 K HN 0.946 nan 8.250 nan 0.000 0.474 119 G N 1.924 110.720 108.800 -0.007 0.000 2.155 119 G HA2 -0.326 3.634 3.960 0.000 0.000 0.257 119 G HA3 -0.326 3.634 3.960 0.000 0.000 0.257 119 G C 0.242 175.143 174.900 0.002 0.000 0.983 119 G CA 0.128 45.223 45.100 -0.008 0.000 0.676 119 G HN 0.825 nan 8.290 nan 0.000 0.528 120 A N -0.071 122.753 122.820 0.006 0.000 2.445 120 A HA 0.708 5.028 4.320 0.000 0.000 0.242 120 A C 0.690 178.285 177.584 0.017 0.000 1.075 120 A CA 0.608 52.654 52.037 0.015 0.000 0.777 120 A CB 0.220 19.226 19.000 0.010 0.000 1.013 120 A HN 1.758 nan 8.150 nan 0.000 0.493 121 I N -1.380 119.206 120.570 0.027 0.000 3.074 121 I HA 0.660 4.830 4.170 0.000 0.000 0.310 121 I C -0.886 175.230 176.117 -0.001 0.000 1.153 121 I CA -1.182 60.129 61.300 0.019 0.000 0.993 121 I CB 2.302 40.328 38.000 0.043 0.000 1.237 121 I HN 0.666 nan 8.210 nan 0.000 0.443 122 D N 2.591 122.982 120.400 -0.015 0.000 2.478 122 D HA 0.231 4.871 4.640 0.000 0.000 0.269 122 D C 0.916 177.185 176.300 -0.052 0.000 1.232 122 D CA -0.645 53.335 54.000 -0.032 0.000 1.059 122 D CB 1.050 41.834 40.800 -0.027 0.000 1.104 122 D HN 0.300 nan 8.370 nan 0.000 0.566 123 V N -0.421 119.454 119.914 -0.065 0.000 2.427 123 V HA -0.185 3.935 4.120 0.000 0.000 0.248 123 V C 2.445 178.472 176.094 -0.112 0.000 1.051 123 V CA 2.160 64.401 62.300 -0.098 0.000 1.048 123 V CB -0.926 30.845 31.823 -0.086 0.000 0.666 123 V HN 0.686 nan 8.190 nan 0.000 0.456 124 E N -0.086 120.064 120.200 -0.084 0.000 2.153 124 E HA -0.204 4.146 4.350 0.000 0.000 0.194 124 E C 2.024 178.580 176.600 -0.073 0.000 0.988 124 E CA 1.698 58.048 56.400 -0.084 0.000 0.811 124 E CB -0.048 29.622 29.700 -0.050 0.000 0.746 124 E HN 0.586 nan 8.360 nan 0.000 0.466 125 T N 0.639 115.158 114.554 -0.059 0.000 3.043 125 T HA -0.037 4.313 4.350 0.000 0.000 0.263 125 T C 1.492 176.155 174.700 -0.061 0.000 1.094 125 T CA 0.497 62.572 62.100 -0.042 0.000 1.127 125 T CB -0.014 68.844 68.868 -0.015 0.000 0.905 125 T HN 0.122 nan 8.240 nan 0.000 0.490 126 L N 1.180 122.335 121.223 -0.113 0.000 2.068 126 L HA 0.207 4.547 4.340 0.000 0.000 0.204 126 L C 2.028 178.770 176.870 -0.212 0.000 1.076 126 L CA 1.511 56.218 54.840 -0.220 0.000 0.753 126 L CB -0.785 41.092 42.059 -0.303 0.000 0.910 126 L HN 0.179 nan 8.230 nan 0.000 0.439 127 L N -0.440 120.688 121.223 -0.159 0.000 2.043 127 L HA -0.228 4.112 4.340 0.000 0.000 0.212 127 L C 2.631 179.446 176.870 -0.092 0.000 1.075 127 L CA 1.777 56.548 54.840 -0.114 0.000 0.752 127 L CB -1.113 40.876 42.059 -0.117 0.000 0.891 127 L HN 0.437 nan 8.230 nan 0.000 0.432 128 V N -2.390 117.477 119.914 -0.077 0.000 2.427 128 V HA -0.193 3.928 4.120 0.000 0.000 0.248 128 V C 2.467 178.528 176.094 -0.055 0.000 1.051 128 V CA 1.236 63.505 62.300 -0.051 0.000 1.048 128 V CB -0.767 31.037 31.823 -0.033 0.000 0.666 128 V HN 0.360 nan 8.190 nan 0.000 0.456 129 R N 0.255 120.717 120.500 -0.063 0.000 2.120 129 R HA 0.079 4.419 4.340 0.000 0.000 0.234 129 R C 2.329 178.567 176.300 -0.104 0.000 1.123 129 R CA 1.739 57.814 56.100 -0.042 0.000 0.975 129 R CB -0.479 29.837 30.300 0.025 0.000 0.866 129 R HN 0.487 nan 8.270 nan 0.000 0.446 130 L N -0.249 120.850 121.223 -0.207 0.000 2.179 130 L HA 0.026 4.367 4.340 0.000 0.000 0.208 130 L C 2.325 179.046 176.870 -0.249 0.000 1.096 130 L CA 0.625 55.216 54.840 -0.416 0.000 0.779 130 L CB -0.308 41.428 42.059 -0.540 0.000 0.922 130 L HN 0.170 nan 8.230 nan 0.000 0.443 131 A N -0.319 122.446 122.820 -0.091 0.000 2.235 131 A HA 0.212 4.532 4.320 0.000 0.000 0.208 131 A C 2.206 179.791 177.584 0.003 0.000 1.172 131 A CA 1.087 53.122 52.037 -0.004 0.000 0.786 131 A CB -0.290 18.712 19.000 0.003 0.000 0.804 131 A HN 0.352 nan 8.150 nan 0.000 0.479 132 A N -1.002 121.807 122.820 -0.018 0.000 2.115 132 A HA 0.191 4.511 4.320 0.000 0.000 0.211 132 A C 1.340 178.930 177.584 0.011 0.000 1.169 132 A CA -0.061 51.975 52.037 -0.002 0.000 0.787 132 A CB -0.080 18.917 19.000 -0.006 0.000 0.858 132 A HN 0.568 nan 8.150 nan 0.000 0.474 133 Q N 0.000 119.802 119.800 0.004 0.000 2.315 133 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 133 Q CA 0.000 55.826 55.803 0.039 0.000 1.022 133 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 133 Q HN 0.000 nan 8.270 nan 0.000 0.481