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 3doy_1_A DATA FIRST_RESID 8 DATA SEQUENCE LQSQFFIEHI LQILPHRYPM LLVDRITELQ ANQKIVAYKN ITFNEDVFNG DATA SEQUENCE HFPNKPIFPG VLIVEGMAQS GGFLAFTSLW GFDPEIAKTK IVYFMTIDKV DATA SEQUENCE KFRIPVTPGD RLEYHLEVLK HKGMIWQVGG TAQVDGKVVA EAELKAMIAE DATA SEQUENCE RE 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.920 176.870 0.083 0.000 1.165 8 L CA 0.000 54.930 54.840 0.150 0.000 0.813 8 L CB 0.000 42.160 42.059 0.169 0.000 0.961 9 Q N 0.862 120.661 119.800 -0.002 0.000 2.544 9 Q HA 0.340 4.674 4.340 -0.010 0.000 0.194 9 Q C 0.361 176.244 176.000 -0.196 0.000 1.104 9 Q CA -0.134 55.516 55.803 -0.254 0.000 1.131 9 Q CB 0.902 29.243 28.738 -0.661 0.000 1.210 9 Q HN 0.702 nan 8.270 nan 0.000 0.639 10 S N -1.089 114.441 115.700 -0.283 0.000 2.575 10 S HA 0.095 4.559 4.470 -0.010 0.000 0.230 10 S C 0.044 174.513 174.600 -0.217 0.000 1.062 10 S CA -0.014 58.111 58.200 -0.125 0.000 0.913 10 S CB 0.775 63.934 63.200 -0.068 0.000 0.837 10 S HN 0.323 nan 8.310 nan 0.000 0.487 11 Q N 0.310 119.854 119.800 -0.427 0.000 2.316 11 Q HA 0.555 4.889 4.340 -0.010 0.000 0.264 11 Q C -1.832 173.768 176.000 -0.667 0.000 0.987 11 Q CA -0.141 55.414 55.803 -0.414 0.000 0.852 11 Q CB 1.377 29.943 28.738 -0.287 0.000 1.287 11 Q HN 0.247 nan 8.270 nan 0.000 0.448 12 F N 1.862 121.639 119.950 -0.288 0.000 2.569 12 F HA 0.485 5.006 4.527 -0.009 0.000 0.312 12 F C -0.590 175.110 175.800 -0.167 0.000 1.109 12 F CA -0.673 57.275 58.000 -0.087 0.000 0.919 12 F CB 1.225 40.168 39.000 -0.095 0.000 1.211 12 F HN 0.415 nan 8.300 nan 0.000 0.446 13 F N 1.932 122.135 119.950 0.423 0.000 2.518 13 F HA 0.398 4.919 4.527 -0.010 0.000 0.338 13 F C 1.361 177.190 175.800 0.047 0.000 1.065 13 F CA -0.797 57.275 58.000 0.120 0.000 1.012 13 F CB 0.374 39.397 39.000 0.039 0.000 1.297 13 F HN 0.386 nan 8.300 nan 0.000 0.489 14 I N 1.137 121.806 120.570 0.166 0.000 2.300 14 I HA -0.257 3.907 4.170 -0.010 0.000 0.252 14 I C 2.083 178.238 176.117 0.064 0.000 1.119 14 I CA 1.649 62.994 61.300 0.075 0.000 1.384 14 I CB -0.503 37.523 38.000 0.044 0.000 1.062 14 I HN 0.626 nan 8.210 nan 0.000 0.426 15 E N -0.211 119.983 120.200 -0.010 0.000 2.110 15 E HA -0.215 4.129 4.350 -0.010 0.000 0.193 15 E C 2.179 178.781 176.600 0.003 0.000 0.988 15 E CA 1.501 57.850 56.400 -0.084 0.000 0.804 15 E CB -0.230 29.323 29.700 -0.245 0.000 0.745 15 E HN 0.622 nan 8.360 nan 0.000 0.458 16 H N -0.794 118.463 119.070 0.312 0.000 2.403 16 H HA 0.067 4.617 4.556 -0.010 0.000 0.298 16 H C 2.292 177.907 175.328 0.479 0.000 1.059 16 H CA 1.042 57.391 56.048 0.501 0.000 1.363 16 H CB -0.206 29.848 29.762 0.487 0.000 1.410 16 H HN 0.206 nan 8.280 nan 0.000 0.528 17 I N 0.913 121.719 120.570 0.394 0.000 2.226 17 I HA -0.253 3.911 4.170 -0.010 0.000 0.245 17 I C 2.372 178.605 176.117 0.195 0.000 1.100 17 I CA 0.938 62.404 61.300 0.277 0.000 1.374 17 I CB -0.289 37.752 38.000 0.068 0.000 1.057 17 I HN 0.104 nan 8.210 nan 0.000 0.413 18 L N 0.038 121.344 121.223 0.139 0.000 2.187 18 L HA -0.242 4.092 4.340 -0.010 0.000 0.213 18 L C 2.445 179.340 176.870 0.042 0.000 1.100 18 L CA 1.367 56.252 54.840 0.076 0.000 0.765 18 L CB -0.412 41.682 42.059 0.058 0.000 0.904 18 L HN 0.373 nan 8.230 nan 0.000 0.437 19 Q N -0.994 118.852 119.800 0.077 0.000 2.331 19 Q HA -0.038 4.296 4.340 -0.010 0.000 0.203 19 Q C 1.884 177.758 176.000 -0.210 0.000 0.944 19 Q CA 0.618 56.397 55.803 -0.041 0.000 0.892 19 Q CB 0.489 29.235 28.738 0.013 0.000 0.983 19 Q HN 0.442 nan 8.270 nan 0.000 0.482 20 I N -0.061 120.414 120.570 -0.159 0.000 2.729 20 I HA 0.048 4.212 4.170 -0.010 0.000 0.256 20 I C 0.981 176.885 176.117 -0.354 0.000 1.115 20 I CA 0.658 61.717 61.300 -0.401 0.000 1.446 20 I CB -0.355 37.387 38.000 -0.429 0.000 1.176 20 I HN 0.085 nan 8.210 nan 0.000 0.446 21 L N 2.984 124.146 121.223 -0.102 0.000 2.375 21 L HA 0.206 4.540 4.340 -0.010 0.000 0.271 21 L C -1.235 175.620 176.870 -0.024 0.000 1.107 21 L CA -1.136 53.689 54.840 -0.025 0.000 0.806 21 L CB 0.769 42.891 42.059 0.105 0.000 1.146 21 L HN -0.032 nan 8.230 nan 0.000 0.447 22 P HA -0.003 nan 4.420 nan 0.000 0.245 22 P C 0.046 177.290 177.300 -0.094 0.000 1.203 22 P CA 0.248 63.273 63.100 -0.125 0.000 0.792 22 P CB 0.185 31.751 31.700 -0.223 0.000 0.997 23 H N 0.818 119.845 119.070 -0.071 0.000 2.972 23 H HA 0.255 4.804 4.556 -0.011 0.000 0.343 23 H C 1.082 176.399 175.328 -0.018 0.000 1.054 23 H CA 0.813 56.836 56.048 -0.042 0.000 1.412 23 H CB 0.302 30.038 29.762 -0.043 0.000 1.385 23 H HN -0.058 nan 8.280 nan 0.000 0.600 24 R N 0.843 121.404 120.500 0.102 0.000 2.846 24 R HA 0.180 4.514 4.340 -0.010 0.000 0.263 24 R C -0.976 175.391 176.300 0.111 0.000 1.080 24 R CA -1.282 54.877 56.100 0.098 0.000 0.961 24 R CB 0.805 31.147 30.300 0.070 0.000 1.231 24 R HN 0.652 nan 8.270 nan 0.000 0.465 25 Y N 3.824 124.139 120.300 0.025 0.000 2.811 25 Y HA 0.039 4.584 4.550 -0.008 0.000 0.334 25 Y C -1.193 174.715 175.900 0.013 0.000 1.247 25 Y CA -0.242 57.871 58.100 0.021 0.000 1.526 25 Y CB 0.579 39.047 38.460 0.015 0.000 1.284 25 Y HN 0.270 nan 8.280 nan 0.000 0.586 26 P HA 0.184 nan 4.420 nan 0.000 0.253 26 P C -0.541 176.547 177.300 -0.354 0.000 1.863 26 P CA 0.067 62.601 63.100 -0.942 0.000 1.145 26 P CB 0.416 31.361 31.700 -1.257 0.000 1.666 27 M N -0.232 119.282 119.600 -0.143 0.000 2.340 27 M HA 0.197 4.671 4.480 -0.010 0.000 0.345 27 M C -0.043 176.288 176.300 0.051 0.000 1.008 27 M CA -0.497 54.787 55.300 -0.027 0.000 0.987 27 M CB 0.552 33.166 32.600 0.024 0.000 1.598 27 M HN 0.022 nan 8.290 nan 0.000 0.569 28 L N 2.212 123.463 121.223 0.046 0.000 2.268 28 L HA 0.348 4.682 4.340 -0.010 0.000 0.289 28 L C -0.079 176.802 176.870 0.020 0.000 1.064 28 L CA 0.453 55.319 54.840 0.043 0.000 0.824 28 L CB 0.055 42.161 42.059 0.079 0.000 1.202 28 L HN 0.233 nan 8.230 nan 0.000 0.433 29 L N 6.122 127.336 121.223 -0.015 0.000 2.984 29 L HA 0.377 4.711 4.340 -0.010 0.000 0.246 29 L C -0.655 176.281 176.870 0.110 0.000 1.268 29 L CA -0.279 54.603 54.840 0.070 0.000 1.054 29 L CB 0.193 42.329 42.059 0.128 0.000 1.393 29 L HN 0.340 nan 8.230 nan 0.000 0.532 30 V N -1.122 118.810 119.914 0.030 0.000 2.525 30 V HA 0.274 4.388 4.120 -0.010 0.000 0.299 30 V C -0.149 175.899 176.094 -0.077 0.000 1.034 30 V CA -0.503 61.813 62.300 0.028 0.000 0.863 30 V CB 2.287 34.080 31.823 -0.050 0.000 0.999 30 V HN 0.099 nan 8.190 nan 0.000 0.423 31 D N 2.662 122.955 120.400 -0.179 0.000 2.338 31 D HA 0.178 4.812 4.640 -0.010 0.000 0.208 31 D C 0.785 176.880 176.300 -0.341 0.000 0.997 31 D CA 0.515 54.376 54.000 -0.232 0.000 0.880 31 D CB 1.096 41.749 40.800 -0.245 0.000 0.980 31 D HN 0.469 nan 8.370 nan 0.000 0.509 32 R N -0.191 119.981 120.500 -0.547 0.000 2.664 32 R HA 0.472 4.806 4.340 -0.010 0.000 0.266 32 R C -1.822 174.215 176.300 -0.438 0.000 1.046 32 R CA -0.521 55.261 56.100 -0.530 0.000 0.885 32 R CB 1.599 31.488 30.300 -0.685 0.000 1.254 32 R HN -0.192 nan 8.270 nan 0.000 0.465 33 I N 2.572 122.945 120.570 -0.328 0.000 2.382 33 I HA 0.215 4.379 4.170 -0.010 0.000 0.286 33 I C 1.180 177.195 176.117 -0.168 0.000 1.002 33 I CA -0.482 60.691 61.300 -0.213 0.000 1.135 33 I CB 2.209 40.086 38.000 -0.205 0.000 1.288 33 I HN 0.852 nan 8.210 nan 0.000 0.448 34 T N 1.141 115.640 114.554 -0.091 0.000 3.044 34 T HA 0.147 4.491 4.350 -0.010 0.000 0.255 34 T C 0.371 175.030 174.700 -0.068 0.000 1.073 34 T CA 0.222 62.275 62.100 -0.079 0.000 1.125 34 T CB 0.032 68.889 68.868 -0.019 0.000 0.908 34 T HN 0.699 nan 8.240 nan 0.000 0.480 35 E N 0.477 120.651 120.200 -0.043 0.000 2.352 35 E HA 0.634 4.978 4.350 -0.010 0.000 0.280 35 E C -1.913 174.708 176.600 0.034 0.000 0.930 35 E CA -1.255 55.137 56.400 -0.013 0.000 0.765 35 E CB 1.956 31.646 29.700 -0.016 0.000 1.219 35 E HN 0.060 nan 8.360 nan 0.000 0.434 36 L N 1.910 123.180 121.223 0.079 0.000 2.505 36 L HA 0.460 4.794 4.340 -0.010 0.000 0.266 36 L C -1.876 175.065 176.870 0.118 0.000 0.954 36 L CA -0.365 54.559 54.840 0.141 0.000 0.852 36 L CB 1.978 44.219 42.059 0.302 0.000 1.282 36 L HN 0.865 nan 8.230 nan 0.000 0.403 37 Q N 3.399 123.262 119.800 0.104 0.000 2.303 37 Q HA 0.680 5.014 4.340 -0.010 0.000 0.267 37 Q C -0.437 175.616 176.000 0.088 0.000 1.011 37 Q CA -0.221 55.634 55.803 0.086 0.000 0.740 37 Q CB 1.854 30.634 28.738 0.070 0.000 1.250 37 Q HN 0.775 nan 8.270 nan 0.000 0.458 38 A N 3.910 126.777 122.820 0.079 0.000 2.580 38 A HA 0.043 4.357 4.320 -0.010 0.000 0.244 38 A C 0.270 177.891 177.584 0.062 0.000 1.045 38 A CA 1.064 53.136 52.037 0.060 0.000 0.761 38 A CB -0.529 18.494 19.000 0.039 0.000 0.962 38 A HN 1.092 nan 8.150 nan 0.000 0.512 39 N N 0.406 119.160 118.700 0.089 0.000 2.815 39 N HA -0.268 4.466 4.740 -0.010 0.000 0.247 39 N C 0.807 176.384 175.510 0.113 0.000 1.030 39 N CA 1.871 54.960 53.050 0.064 0.000 0.881 39 N CB -0.784 37.628 38.487 -0.126 0.000 1.134 39 N HN 0.853 nan 8.380 nan 0.000 0.582 40 Q N -0.671 119.203 119.800 0.124 0.000 2.546 40 Q HA 0.224 4.558 4.340 -0.010 0.000 0.203 40 Q C -0.061 176.012 176.000 0.122 0.000 0.740 40 Q CA 0.616 56.487 55.803 0.114 0.000 0.879 40 Q CB 0.740 29.529 28.738 0.085 0.000 1.265 40 Q HN 0.403 nan 8.270 nan 0.000 0.585 41 K N -0.631 119.834 120.400 0.109 0.000 2.615 41 K HA 0.604 4.918 4.320 -0.010 0.000 0.291 41 K C -1.707 174.946 176.600 0.088 0.000 1.017 41 K CA -0.759 55.590 56.287 0.103 0.000 0.882 41 K CB 1.534 34.091 32.500 0.095 0.000 1.522 41 K HN 0.115 nan 8.250 nan 0.000 0.412 42 I N 0.932 121.546 120.570 0.073 0.000 2.827 42 I HA 0.532 4.696 4.170 -0.010 0.000 0.298 42 I C -1.838 174.275 176.117 -0.006 0.000 1.235 42 I CA -1.068 60.260 61.300 0.047 0.000 1.021 42 I CB 2.415 40.450 38.000 0.058 0.000 1.259 42 I HN 0.492 nan 8.210 nan 0.000 0.427 43 V N 6.693 126.572 119.914 -0.058 0.000 2.482 43 V HA 0.896 5.010 4.120 -0.010 0.000 0.295 43 V C -0.167 175.874 176.094 -0.088 0.000 1.026 43 V CA -0.153 62.044 62.300 -0.171 0.000 0.856 43 V CB 1.083 32.735 31.823 -0.285 0.000 1.001 43 V HN 0.882 nan 8.190 nan 0.000 0.424 44 A N 4.691 127.498 122.820 -0.022 0.000 2.552 44 A HA 1.092 5.406 4.320 -0.010 0.000 0.288 44 A C -1.506 176.127 177.584 0.080 0.000 1.193 44 A CA -0.627 51.419 52.037 0.014 0.000 0.713 44 A CB 2.266 21.261 19.000 -0.009 0.000 1.305 44 A HN 1.464 nan 8.150 nan 0.000 0.424 45 Y N -1.460 118.766 120.300 -0.124 0.000 2.638 45 Y HA 0.791 5.335 4.550 -0.010 0.000 0.335 45 Y C -1.015 174.760 175.900 -0.209 0.000 1.155 45 Y CA -1.004 56.916 58.100 -0.299 0.000 1.046 45 Y CB 1.427 39.746 38.460 -0.235 0.000 1.303 45 Y HN 0.719 nan 8.280 nan 0.000 0.460 46 K N 2.473 122.790 120.400 -0.139 0.000 2.471 46 K HA 0.405 4.719 4.320 -0.010 0.000 0.252 46 K C -1.539 175.062 176.600 0.002 0.000 0.938 46 K CA -0.763 55.474 56.287 -0.082 0.000 0.796 46 K CB 1.301 33.786 32.500 -0.024 0.000 1.161 46 K HN 0.872 nan 8.250 nan 0.000 0.425 47 N N 3.441 122.177 118.700 0.060 0.000 2.530 47 N HA 0.217 4.951 4.740 -0.010 0.000 0.273 47 N C -0.524 174.962 175.510 -0.039 0.000 1.173 47 N CA -0.076 53.008 53.050 0.057 0.000 0.967 47 N CB 0.601 39.151 38.487 0.104 0.000 1.109 47 N HN 0.450 nan 8.380 nan 0.000 0.453 48 I N 1.199 121.730 120.570 -0.066 0.000 2.355 48 I HA 0.242 4.406 4.170 -0.010 0.000 0.288 48 I C 0.754 176.881 176.117 0.017 0.000 0.999 48 I CA -0.330 60.927 61.300 -0.071 0.000 1.163 48 I CB 0.752 38.658 38.000 -0.156 0.000 1.316 48 I HN 0.275 nan 8.210 nan 0.000 0.454 49 T N 4.346 118.957 114.554 0.096 0.000 2.916 49 T HA 0.373 4.717 4.350 -0.010 0.000 0.292 49 T C 0.633 175.390 174.700 0.095 0.000 1.055 49 T CA -0.385 61.767 62.100 0.088 0.000 1.009 49 T CB 1.095 70.025 68.868 0.105 0.000 1.118 49 T HN 0.359 nan 8.240 nan 0.000 0.497 50 F N 3.144 123.034 119.950 -0.100 0.000 2.293 50 F HA 0.152 4.675 4.527 -0.007 0.000 0.300 50 F C 1.792 177.649 175.800 0.094 0.000 1.086 50 F CA 1.212 59.125 58.000 -0.146 0.000 1.375 50 F CB -0.046 38.875 39.000 -0.131 0.000 1.045 50 F HN 0.666 nan 8.300 nan 0.000 0.516 51 N N 1.250 120.048 118.700 0.164 0.000 2.715 51 N HA -0.057 4.677 4.740 -0.010 0.000 0.254 51 N C -0.868 174.715 175.510 0.122 0.000 1.306 51 N CA 0.084 53.209 53.050 0.125 0.000 0.956 51 N CB -0.339 38.232 38.487 0.141 0.000 1.296 51 N HN 0.453 nan 8.380 nan 0.000 0.512 52 E N -0.130 120.160 120.200 0.149 0.000 2.199 52 E HA 0.018 4.362 4.350 -0.010 0.000 0.265 52 E C -0.181 176.460 176.600 0.068 0.000 0.882 52 E CA -0.635 55.871 56.400 0.176 0.000 0.759 52 E CB 1.716 31.576 29.700 0.267 0.000 1.148 52 E HN 0.119 nan 8.360 nan 0.000 0.412 53 D N 2.025 122.454 120.400 0.049 0.000 2.172 53 D HA -0.185 4.449 4.640 -0.010 0.000 0.196 53 D C 1.636 177.874 176.300 -0.104 0.000 0.999 53 D CA 0.971 54.968 54.000 -0.006 0.000 0.856 53 D CB 0.155 40.977 40.800 0.035 0.000 0.934 53 D HN 0.304 nan 8.370 nan 0.000 0.453 54 V N -0.505 119.278 119.914 -0.217 0.000 2.469 54 V HA -0.242 3.872 4.120 -0.010 0.000 0.251 54 V C 1.861 177.718 176.094 -0.395 0.000 1.064 54 V CA 1.607 63.681 62.300 -0.377 0.000 1.066 54 V CB -0.626 30.847 31.823 -0.584 0.000 0.667 54 V HN 0.228 nan 8.190 nan 0.000 0.461 55 F N 0.198 120.066 119.950 -0.137 0.000 2.604 55 F HA -0.005 4.519 4.527 -0.005 0.000 0.298 55 F C 2.235 177.950 175.800 -0.142 0.000 1.131 55 F CA 0.891 58.796 58.000 -0.158 0.000 1.457 55 F CB -0.409 38.409 39.000 -0.303 0.000 1.095 55 F HN 0.241 nan 8.300 nan 0.000 0.574 56 N N 0.206 118.903 118.700 -0.004 0.000 2.244 56 N HA -0.079 4.655 4.740 -0.010 0.000 0.183 56 N C 1.879 177.417 175.510 0.048 0.000 1.016 56 N CA 1.401 54.465 53.050 0.023 0.000 0.866 56 N CB -0.275 38.217 38.487 0.008 0.000 0.980 56 N HN 0.321 nan 8.380 nan 0.000 0.430 57 G N -1.865 106.940 108.800 0.007 0.000 3.735 57 G HA2 0.012 3.966 3.960 -0.010 0.000 0.283 57 G HA3 0.012 3.966 3.960 -0.010 0.000 0.283 57 G C -0.201 174.670 174.900 -0.048 0.000 1.007 57 G CA -0.076 45.034 45.100 0.017 0.000 0.821 57 G HN 0.283 nan 8.290 nan 0.000 0.505 58 H N -0.334 118.584 119.070 -0.254 0.000 2.733 58 H HA 0.368 4.916 4.556 -0.012 0.000 0.230 58 H C -1.636 173.476 175.328 -0.360 0.000 1.402 58 H CA -0.393 55.206 56.048 -0.749 0.000 1.464 58 H CB -0.070 29.234 29.762 -0.763 0.000 1.877 58 H HN 0.059 nan 8.280 nan 0.000 0.593 59 F N 1.045 121.064 119.950 0.114 0.000 2.620 59 F HA 0.444 4.965 4.527 -0.011 0.000 0.320 59 F C -2.058 173.799 175.800 0.094 0.000 1.069 59 F CA -2.520 55.491 58.000 0.018 0.000 0.953 59 F CB 1.207 40.154 39.000 -0.088 0.000 1.322 59 F HN 0.188 nan 8.300 nan 0.000 0.479 60 P HA 0.156 nan 4.420 nan 0.000 0.262 60 P C -0.419 176.991 177.300 0.184 0.000 1.199 60 P CA 0.898 64.119 63.100 0.202 0.000 0.763 60 P CB 0.216 32.005 31.700 0.148 0.000 0.790 61 N N 0.721 119.534 118.700 0.189 0.000 2.972 61 N HA -0.190 4.544 4.740 -0.010 0.000 0.225 61 N C 0.155 175.751 175.510 0.144 0.000 0.883 61 N CA 1.429 54.563 53.050 0.140 0.000 1.010 61 N CB -0.875 37.663 38.487 0.086 0.000 1.052 61 N HN 0.349 nan 8.380 nan 0.000 0.598 62 K N 0.216 120.738 120.400 0.205 0.000 2.920 62 K HA 0.246 4.560 4.320 -0.010 0.000 0.175 62 K C -2.937 173.843 176.600 0.300 0.000 1.099 62 K CA -1.579 54.832 56.287 0.208 0.000 0.939 62 K CB 0.981 33.581 32.500 0.166 0.000 1.148 62 K HN 0.036 nan 8.250 nan 0.000 0.613 63 P HA 0.064 nan 4.420 nan 0.000 0.259 63 P C -0.272 177.262 177.300 0.389 0.000 1.211 63 P CA 0.009 63.318 63.100 0.349 0.000 0.810 63 P CB 0.313 32.071 31.700 0.095 0.000 0.815 64 I N 4.836 125.749 120.570 0.573 0.000 2.466 64 I HA 0.250 4.413 4.170 -0.010 0.000 0.289 64 I C 0.163 176.647 176.117 0.612 0.000 1.026 64 I CA -1.174 60.443 61.300 0.528 0.000 1.078 64 I CB 1.132 39.362 38.000 0.384 0.000 1.249 64 I HN 0.185 nan 8.210 nan 0.000 0.429 65 F N 8.543 128.731 119.950 0.396 0.000 2.506 65 F HA 0.347 4.872 4.527 -0.005 0.000 0.371 65 F C -1.806 173.895 175.800 -0.165 0.000 1.078 65 F CA -1.884 56.146 58.000 0.050 0.000 1.195 65 F CB 0.491 39.592 39.000 0.168 0.000 1.099 65 F HN 0.272 nan 8.300 nan 0.000 0.548 66 P HA -0.010 nan 4.420 nan 0.000 0.260 66 P C 0.697 177.643 177.300 -0.589 0.000 1.172 66 P CA 0.684 63.228 63.100 -0.927 0.000 0.760 66 P CB 0.654 31.702 31.700 -1.086 0.000 0.773 67 G N 2.969 111.442 108.800 -0.544 0.000 2.442 67 G HA2 -0.253 3.701 3.960 -0.010 0.000 0.219 67 G HA3 -0.253 3.701 3.960 -0.010 0.000 0.219 67 G C 1.343 176.179 174.900 -0.107 0.000 1.141 67 G CA 1.033 45.715 45.100 -0.697 0.000 0.763 67 G HN 0.488 nan 8.290 nan 0.000 0.554 68 V N -0.856 118.990 119.914 -0.114 0.000 2.490 68 V HA -0.007 4.107 4.120 -0.010 0.000 0.250 68 V C 2.633 178.713 176.094 -0.023 0.000 1.061 68 V CA 1.368 63.681 62.300 0.022 0.000 1.064 68 V CB -0.532 31.263 31.823 -0.046 0.000 0.670 68 V HN 0.330 nan 8.190 nan 0.000 0.461 69 L N -0.629 120.473 121.223 -0.201 0.000 2.240 69 L HA 0.045 4.379 4.340 -0.010 0.000 0.211 69 L C 2.584 179.511 176.870 0.096 0.000 1.106 69 L CA 1.276 56.000 54.840 -0.194 0.000 0.793 69 L CB -0.370 41.299 42.059 -0.650 0.000 0.927 69 L HN 0.277 nan 8.230 nan 0.000 0.446 70 I N -0.879 119.808 120.570 0.196 0.000 2.252 70 I HA -0.240 3.924 4.170 -0.010 0.000 0.245 70 I C 2.452 178.755 176.117 0.310 0.000 1.102 70 I CA 0.930 62.488 61.300 0.431 0.000 1.385 70 I CB -0.209 38.054 38.000 0.439 0.000 1.064 70 I HN 0.002 nan 8.210 nan 0.000 0.414 71 V N 0.825 120.896 119.914 0.263 0.000 2.295 71 V HA -0.286 3.828 4.120 -0.010 0.000 0.246 71 V C 2.551 178.766 176.094 0.202 0.000 1.049 71 V CA 2.179 64.614 62.300 0.225 0.000 1.024 71 V CB -0.608 31.340 31.823 0.208 0.000 0.648 71 V HN 0.427 nan 8.190 nan 0.000 0.447 72 E N 1.046 121.359 120.200 0.188 0.000 2.118 72 E HA -0.170 4.174 4.350 -0.010 0.000 0.195 72 E C 2.157 178.711 176.600 -0.078 0.000 0.992 72 E CA 1.800 58.286 56.400 0.144 0.000 0.804 72 E CB -0.850 28.914 29.700 0.107 0.000 0.741 72 E HN 0.488 nan 8.360 nan 0.000 0.458 73 G N -0.026 108.699 108.800 -0.124 0.000 2.408 73 G HA2 -0.239 3.715 3.960 -0.010 0.000 0.217 73 G HA3 -0.239 3.715 3.960 -0.010 0.000 0.217 73 G C 1.618 175.898 174.900 -1.033 0.000 1.150 73 G CA 1.004 45.797 45.100 -0.512 0.000 0.776 73 G HN 0.277 nan 8.290 nan 0.000 0.542 74 M N 0.763 119.960 119.600 -0.671 0.000 2.175 74 M HA 0.074 4.548 4.480 -0.010 0.000 0.264 74 M C 3.023 179.179 176.300 -0.241 0.000 1.063 74 M CA 1.265 56.316 55.300 -0.414 0.000 1.119 74 M CB -0.145 32.430 32.600 -0.042 0.000 1.377 74 M HN 0.293 nan 8.290 nan 0.000 0.415 75 A N 0.174 122.888 122.820 -0.177 0.000 1.902 75 A HA -0.208 4.106 4.320 -0.010 0.000 0.217 75 A C 2.016 179.413 177.584 -0.312 0.000 1.181 75 A CA 1.543 53.427 52.037 -0.254 0.000 0.623 75 A CB -0.690 17.977 19.000 -0.555 0.000 0.818 75 A HN 0.565 nan 8.150 nan 0.000 0.443 76 Q N -0.356 119.232 119.800 -0.354 0.000 2.124 76 Q HA -0.112 4.222 4.340 -0.010 0.000 0.202 76 Q C 2.437 178.303 176.000 -0.222 0.000 0.977 76 Q CA 1.618 57.207 55.803 -0.356 0.000 0.850 76 Q CB -0.218 28.236 28.738 -0.473 0.000 0.901 76 Q HN 0.644 nan 8.270 nan 0.000 0.429 77 S N 0.471 116.025 115.700 -0.243 0.000 2.348 77 S HA -0.126 4.338 4.470 -0.010 0.000 0.221 77 S C 1.991 176.565 174.600 -0.045 0.000 1.033 77 S CA 1.181 59.302 58.200 -0.131 0.000 1.010 77 S CB -0.636 62.488 63.200 -0.127 0.000 0.891 77 S HN 0.641 nan 8.310 nan 0.000 0.442 78 G N 1.170 109.929 108.800 -0.069 0.000 2.440 78 G HA2 -0.100 3.854 3.960 -0.010 0.000 0.218 78 G HA3 -0.100 3.854 3.960 -0.010 0.000 0.218 78 G C 1.444 176.293 174.900 -0.085 0.000 1.154 78 G CA 1.043 46.122 45.100 -0.034 0.000 0.767 78 G HN 0.565 nan 8.290 nan 0.000 0.552 79 G N 0.366 109.099 108.800 -0.111 0.000 2.446 79 G HA2 -0.226 3.728 3.960 -0.010 0.000 0.217 79 G HA3 -0.226 3.728 3.960 -0.010 0.000 0.217 79 G C 1.626 176.473 174.900 -0.087 0.000 1.168 79 G CA 0.903 45.926 45.100 -0.128 0.000 0.771 79 G HN 0.381 nan 8.290 nan 0.000 0.551 80 F N 0.679 120.526 119.950 -0.170 0.000 2.095 80 F HA -0.063 4.457 4.527 -0.011 0.000 0.298 80 F C 2.356 178.073 175.800 -0.137 0.000 1.104 80 F CA 1.462 59.376 58.000 -0.142 0.000 1.232 80 F CB -0.154 38.750 39.000 -0.159 0.000 0.987 80 F HN 0.133 nan 8.300 nan 0.000 0.475 81 L N 0.782 122.076 121.223 0.117 0.000 2.012 81 L HA -0.101 4.233 4.340 -0.010 0.000 0.210 81 L C 2.430 179.085 176.870 -0.357 0.000 1.073 81 L CA 2.121 56.950 54.840 -0.019 0.000 0.748 81 L CB -1.493 40.569 42.059 0.006 0.000 0.891 81 L HN 0.174 nan 8.230 nan 0.000 0.431 82 A N -0.732 121.723 122.820 -0.609 0.000 1.851 82 A HA -0.285 4.029 4.320 -0.010 0.000 0.216 82 A C 2.316 179.401 177.584 -0.832 0.000 1.195 82 A CA 2.019 53.227 52.037 -1.382 0.000 0.622 82 A CB -1.404 16.805 19.000 -1.318 0.000 0.831 82 A HN 0.552 nan 8.150 nan 0.000 0.444 83 F N 0.882 120.542 119.950 -0.484 0.000 2.069 83 F HA -0.190 4.332 4.527 -0.009 0.000 0.298 83 F C 2.585 178.308 175.800 -0.129 0.000 1.113 83 F CA 2.460 60.373 58.000 -0.144 0.000 1.214 83 F CB -0.730 38.148 39.000 -0.202 0.000 0.978 83 F HN 0.212 nan 8.300 nan 0.000 0.474 84 T N -0.575 113.876 114.554 -0.172 0.000 2.759 84 T HA -0.180 4.164 4.350 -0.010 0.000 0.269 84 T C 2.167 176.756 174.700 -0.185 0.000 1.042 84 T CA 1.720 63.707 62.100 -0.189 0.000 1.140 84 T CB -0.397 68.312 68.868 -0.266 0.000 0.864 84 T HN 0.292 nan 8.240 nan 0.000 0.455 85 S N 0.757 116.313 115.700 -0.240 0.000 2.402 85 S HA 0.083 4.547 4.470 -0.010 0.000 0.229 85 S C 1.884 176.357 174.600 -0.211 0.000 1.021 85 S CA 0.755 58.861 58.200 -0.158 0.000 0.974 85 S CB -0.205 62.939 63.200 -0.092 0.000 0.800 85 S HN 0.375 nan 8.310 nan 0.000 0.484 86 L N -1.011 119.973 121.223 -0.399 0.000 2.130 86 L HA 0.104 4.438 4.340 -0.010 0.000 0.200 86 L C 1.913 178.299 176.870 -0.806 0.000 1.075 86 L CA 0.796 55.228 54.840 -0.680 0.000 0.768 86 L CB -0.171 41.196 42.059 -1.154 0.000 0.933 86 L HN 0.417 nan 8.230 nan 0.000 0.451 87 W N 0.070 121.044 121.300 -0.544 0.000 3.008 87 W HA 0.385 5.040 4.660 -0.010 0.000 0.355 87 W C 1.049 177.403 176.519 -0.276 0.000 1.095 87 W CA 0.621 57.687 57.345 -0.465 0.000 1.738 87 W CB -0.231 28.780 29.460 -0.748 0.000 1.091 87 W HN 0.250 nan 8.180 nan 0.000 0.574 88 G N 1.825 110.591 108.800 -0.057 0.000 2.645 88 G HA2 -0.338 3.616 3.960 -0.010 0.000 0.239 88 G HA3 -0.338 3.616 3.960 -0.010 0.000 0.239 88 G C -0.883 174.122 174.900 0.175 0.000 1.331 88 G CA -0.459 44.688 45.100 0.078 0.000 0.890 88 G HN 0.059 nan 8.290 nan 0.000 0.572 89 F N 2.647 122.661 119.950 0.106 0.000 2.619 89 F HA 0.474 4.995 4.527 -0.010 0.000 0.350 89 F C 0.428 176.313 175.800 0.142 0.000 1.259 89 F CA -0.359 57.712 58.000 0.120 0.000 1.204 89 F CB 0.221 39.342 39.000 0.200 0.000 1.556 89 F HN 0.347 nan 8.300 nan 0.000 0.650 90 D N 6.705 127.078 120.400 -0.046 0.000 2.458 90 D HA 0.270 4.904 4.640 -0.010 0.000 0.258 90 D C -2.025 174.161 176.300 -0.191 0.000 1.134 90 D CA -2.252 51.718 54.000 -0.049 0.000 0.915 90 D CB 1.600 42.458 40.800 0.097 0.000 1.028 90 D HN 0.184 nan 8.370 nan 0.000 0.508 91 P HA -0.133 nan 4.420 nan 0.000 0.215 91 P C 1.166 178.316 177.300 -0.250 0.000 1.157 91 P CA 0.923 63.801 63.100 -0.369 0.000 0.868 91 P CB 0.536 32.054 31.700 -0.303 0.000 0.788 92 E N -0.644 119.458 120.200 -0.164 0.000 2.118 92 E HA -0.143 4.201 4.350 -0.010 0.000 0.195 92 E C 2.125 178.627 176.600 -0.164 0.000 0.992 92 E CA 1.062 57.381 56.400 -0.135 0.000 0.804 92 E CB -0.848 28.800 29.700 -0.086 0.000 0.741 92 E HN 0.351 nan 8.360 nan 0.000 0.458 93 I N 0.573 121.045 120.570 -0.163 0.000 2.333 93 I HA -0.152 4.012 4.170 -0.010 0.000 0.246 93 I C 2.367 178.313 176.117 -0.285 0.000 1.106 93 I CA 0.727 61.891 61.300 -0.227 0.000 1.411 93 I CB -0.337 37.472 38.000 -0.320 0.000 1.082 93 I HN -0.017 nan 8.210 nan 0.000 0.420 94 A N 0.885 123.483 122.820 -0.371 0.000 1.948 94 A HA -0.298 4.016 4.320 -0.010 0.000 0.220 94 A C 2.296 179.541 177.584 -0.564 0.000 1.177 94 A CA 1.932 53.396 52.037 -0.955 0.000 0.636 94 A CB -0.620 17.670 19.000 -1.184 0.000 0.815 94 A HN 0.354 nan 8.150 nan 0.000 0.449 95 K N -0.395 119.778 120.400 -0.379 0.000 2.519 95 K HA -0.112 4.202 4.320 -0.010 0.000 0.196 95 K C 1.341 177.803 176.600 -0.230 0.000 1.041 95 K CA 1.585 57.711 56.287 -0.269 0.000 0.954 95 K CB -0.156 32.223 32.500 -0.201 0.000 0.774 95 K HN 0.686 nan 8.250 nan 0.000 0.480 96 T N -2.714 111.690 114.554 -0.250 0.000 3.040 96 T HA 0.236 4.580 4.350 -0.010 0.000 0.266 96 T C 0.256 174.827 174.700 -0.214 0.000 1.005 96 T CA -0.624 61.355 62.100 -0.201 0.000 0.906 96 T CB 0.395 69.159 68.868 -0.174 0.000 1.082 96 T HN -0.162 nan 8.240 nan 0.000 0.531 97 K N 0.938 121.173 120.400 -0.275 0.000 2.295 97 K HA 0.762 5.076 4.320 -0.010 0.000 0.239 97 K C -1.187 175.239 176.600 -0.290 0.000 0.991 97 K CA -1.032 55.105 56.287 -0.251 0.000 0.845 97 K CB 2.518 34.879 32.500 -0.233 0.000 1.197 97 K HN 0.322 nan 8.250 nan 0.000 0.441 98 I N 0.345 120.732 120.570 -0.305 0.000 2.710 98 I HA 0.161 4.325 4.170 -0.010 0.000 0.290 98 I C -1.348 174.471 176.117 -0.496 0.000 1.318 98 I CA -0.842 60.204 61.300 -0.423 0.000 1.045 98 I CB 1.894 39.577 38.000 -0.528 0.000 1.307 98 I HN 0.156 nan 8.210 nan 0.000 0.424 99 V N 7.582 127.277 119.914 -0.365 0.000 2.546 99 V HA 0.382 4.496 4.120 -0.010 0.000 0.284 99 V C -0.798 175.143 176.094 -0.255 0.000 1.050 99 V CA 0.096 62.245 62.300 -0.251 0.000 0.981 99 V CB 1.289 33.028 31.823 -0.141 0.000 0.990 99 V HN 0.519 nan 8.190 nan 0.000 0.474 100 Y N 2.440 122.737 120.300 -0.006 0.000 2.462 100 Y HA 0.478 5.023 4.550 -0.008 0.000 0.346 100 Y C -0.080 175.866 175.900 0.077 0.000 0.976 100 Y CA -0.980 57.134 58.100 0.025 0.000 1.044 100 Y CB 2.109 40.604 38.460 0.058 0.000 1.230 100 Y HN 0.475 nan 8.280 nan 0.000 0.455 101 F N 3.356 123.443 119.950 0.228 0.000 2.495 101 F HA 0.063 4.582 4.527 -0.013 0.000 0.365 101 F C 1.042 176.905 175.800 0.106 0.000 1.090 101 F CA 0.278 58.356 58.000 0.131 0.000 1.235 101 F CB 0.751 39.804 39.000 0.089 0.000 1.119 101 F HN 0.597 nan 8.300 nan 0.000 0.562 102 M N 1.417 121.220 119.600 0.338 0.000 2.858 102 M HA 0.092 4.566 4.480 -0.010 0.000 0.255 102 M C 0.197 176.573 176.300 0.126 0.000 1.336 102 M CA 0.563 55.978 55.300 0.192 0.000 1.220 102 M CB 0.608 33.307 32.600 0.166 0.000 1.252 102 M HN 0.628 nan 8.290 nan 0.000 0.538 103 T N -1.082 113.557 114.554 0.142 0.000 2.843 103 T HA 0.724 5.068 4.350 -0.010 0.000 0.302 103 T C -0.872 173.846 174.700 0.030 0.000 1.232 103 T CA -0.817 61.313 62.100 0.050 0.000 1.009 103 T CB 2.338 71.236 68.868 0.049 0.000 1.254 103 T HN 0.091 nan 8.240 nan 0.000 0.504 104 I N 1.090 121.626 120.570 -0.056 0.000 2.607 104 I HA 0.507 4.671 4.170 -0.010 0.000 0.290 104 I C -1.304 174.782 176.117 -0.050 0.000 1.129 104 I CA -0.736 60.520 61.300 -0.072 0.000 1.042 104 I CB 2.193 40.057 38.000 -0.227 0.000 1.242 104 I HN 0.718 nan 8.210 nan 0.000 0.421 105 D N 5.174 125.561 120.400 -0.023 0.000 2.570 105 D HA 0.291 4.925 4.640 -0.010 0.000 0.244 105 D C -0.729 175.551 176.300 -0.033 0.000 1.178 105 D CA -0.653 53.330 54.000 -0.027 0.000 0.881 105 D CB 2.412 43.208 40.800 -0.007 0.000 1.453 105 D HN 0.429 nan 8.370 nan 0.000 0.447 106 K N -0.235 120.139 120.400 -0.043 0.000 3.077 106 K HA -0.143 4.171 4.320 -0.010 0.000 0.264 106 K C -0.459 176.090 176.600 -0.086 0.000 1.008 106 K CA 0.103 56.361 56.287 -0.049 0.000 0.740 106 K CB -1.453 31.034 32.500 -0.022 0.000 1.273 106 K HN 0.169 nan 8.250 nan 0.000 0.477 107 V N 1.191 121.020 119.914 -0.142 0.000 2.461 107 V HA 0.236 4.350 4.120 -0.010 0.000 0.275 107 V C 0.497 176.374 176.094 -0.360 0.000 1.047 107 V CA -0.151 61.991 62.300 -0.263 0.000 0.955 107 V CB 1.399 33.017 31.823 -0.340 0.000 0.988 107 V HN 0.119 nan 8.190 nan 0.000 0.471 108 K N 4.839 125.022 120.400 -0.361 0.000 2.471 108 K HA 0.488 4.802 4.320 -0.010 0.000 0.252 108 K C -1.418 175.031 176.600 -0.252 0.000 0.938 108 K CA -0.504 55.617 56.287 -0.277 0.000 0.796 108 K CB 1.603 34.044 32.500 -0.097 0.000 1.161 108 K HN 0.481 nan 8.250 nan 0.000 0.425 109 F N 3.966 123.950 119.950 0.057 0.000 2.385 109 F HA 0.411 4.931 4.527 -0.011 0.000 0.360 109 F C 1.646 177.485 175.800 0.065 0.000 1.122 109 F CA -0.531 57.512 58.000 0.071 0.000 1.090 109 F CB 1.455 40.501 39.000 0.077 0.000 1.150 109 F HN 0.379 nan 8.300 nan 0.000 0.472 110 R N 2.582 123.224 120.500 0.238 0.000 2.167 110 R HA 0.387 4.721 4.340 -0.010 0.000 0.201 110 R C -0.179 176.203 176.300 0.136 0.000 1.024 110 R CA 0.519 56.709 56.100 0.150 0.000 1.053 110 R CB 0.666 31.027 30.300 0.102 0.000 0.987 110 R HN 0.481 nan 8.270 nan 0.000 0.493 111 I N 2.272 122.931 120.570 0.149 0.000 2.656 111 I HA 0.291 4.455 4.170 -0.010 0.000 0.292 111 I C -2.454 173.741 176.117 0.129 0.000 1.144 111 I CA -2.616 58.754 61.300 0.118 0.000 1.038 111 I CB 2.636 40.690 38.000 0.091 0.000 1.244 111 I HN -0.139 nan 8.210 nan 0.000 0.420 112 P HA 0.133 nan 4.420 nan 0.000 0.271 112 P C -0.702 176.682 177.300 0.140 0.000 1.216 112 P CA -0.114 63.063 63.100 0.129 0.000 0.776 112 P CB 1.291 33.066 31.700 0.126 0.000 0.881 113 V N 3.588 123.612 119.914 0.184 0.000 2.427 113 V HA 0.458 4.572 4.120 -0.010 0.000 0.286 113 V C 0.898 177.130 176.094 0.231 0.000 1.034 113 V CA 0.017 62.430 62.300 0.188 0.000 0.893 113 V CB 1.317 33.280 31.823 0.234 0.000 0.982 113 V HN 0.877 nan 8.190 nan 0.000 0.452 114 T N 3.266 117.903 114.554 0.138 0.000 2.887 114 T HA 0.634 4.978 4.350 -0.010 0.000 0.292 114 T C -3.112 171.582 174.700 -0.011 0.000 1.087 114 T CA -2.594 59.562 62.100 0.094 0.000 1.009 114 T CB 2.092 70.995 68.868 0.057 0.000 1.203 114 T HN 0.321 nan 8.240 nan 0.000 0.518 115 P HA 0.325 nan 4.420 nan 0.000 0.262 115 P C 1.074 178.339 177.300 -0.058 0.000 1.182 115 P CA 1.551 64.562 63.100 -0.149 0.000 0.761 115 P CB 0.218 31.802 31.700 -0.193 0.000 0.795 116 G N 1.856 110.634 108.800 -0.036 0.000 2.238 116 G HA2 -0.163 3.791 3.960 -0.010 0.000 0.217 116 G HA3 -0.163 3.791 3.960 -0.010 0.000 0.217 116 G C -0.064 174.816 174.900 -0.032 0.000 0.996 116 G CA -0.385 44.699 45.100 -0.027 0.000 0.632 116 G HN 0.491 nan 8.290 nan 0.000 0.503 117 D N 0.209 120.587 120.400 -0.037 0.000 2.313 117 D HA 0.517 5.151 4.640 -0.010 0.000 0.247 117 D C 0.618 176.877 176.300 -0.070 0.000 1.094 117 D CA -0.171 53.801 54.000 -0.046 0.000 0.925 117 D CB 0.997 41.777 40.800 -0.032 0.000 1.188 117 D HN 0.388 nan 8.370 nan 0.000 0.430 118 R N 2.209 122.656 120.500 -0.088 0.000 2.247 118 R HA 0.269 4.603 4.340 -0.010 0.000 0.329 118 R C -1.019 175.204 176.300 -0.128 0.000 1.014 118 R CA -0.796 55.234 56.100 -0.116 0.000 0.907 118 R CB 0.141 30.314 30.300 -0.212 0.000 1.146 118 R HN 0.187 nan 8.270 nan 0.000 0.499 119 L N 4.087 125.218 121.223 -0.153 0.000 2.433 119 L HA 0.207 4.541 4.340 -0.010 0.000 0.284 119 L C -0.281 176.364 176.870 -0.375 0.000 1.120 119 L CA 0.545 55.244 54.840 -0.234 0.000 0.879 119 L CB 0.713 42.595 42.059 -0.295 0.000 1.232 119 L HN 0.609 nan 8.230 nan 0.000 0.454 120 E N 4.378 124.455 120.200 -0.205 0.000 2.167 120 E HA 0.165 4.509 4.350 -0.010 0.000 0.284 120 E C -1.336 175.260 176.600 -0.006 0.000 1.016 120 E CA -0.471 55.863 56.400 -0.109 0.000 0.817 120 E CB 0.519 30.264 29.700 0.076 0.000 1.080 120 E HN 0.549 nan 8.360 nan 0.000 0.397 121 Y N 3.029 123.417 120.300 0.145 0.000 2.341 121 Y HA 0.213 4.757 4.550 -0.010 0.000 0.340 121 Y C 0.248 176.193 175.900 0.076 0.000 0.997 121 Y CA -0.748 57.433 58.100 0.135 0.000 1.149 121 Y CB 0.930 39.428 38.460 0.063 0.000 1.171 121 Y HN 0.411 nan 8.280 nan 0.000 0.494 122 H N 5.248 124.442 119.070 0.207 0.000 2.718 122 H HA 0.296 4.846 4.556 -0.010 0.000 0.295 122 H C -0.977 174.427 175.328 0.126 0.000 1.051 122 H CA -0.585 55.544 56.048 0.135 0.000 1.260 122 H CB 1.060 30.880 29.762 0.098 0.000 1.403 122 H HN 0.397 nan 8.280 nan 0.000 0.488 123 L N 3.049 124.380 121.223 0.180 0.000 2.334 123 L HA 0.395 4.729 4.340 -0.010 0.000 0.276 123 L C 0.350 177.300 176.870 0.134 0.000 1.014 123 L CA -0.486 54.442 54.840 0.146 0.000 0.815 123 L CB 2.040 44.164 42.059 0.109 0.000 1.268 123 L HN 0.588 nan 8.230 nan 0.000 0.428 124 E N 1.868 122.149 120.200 0.135 0.000 2.293 124 E HA 0.376 4.720 4.350 -0.010 0.000 0.270 124 E C -1.091 175.598 176.600 0.149 0.000 0.879 124 E CA -0.869 55.610 56.400 0.132 0.000 0.756 124 E CB 3.171 32.940 29.700 0.116 0.000 1.208 124 E HN 0.165 nan 8.360 nan 0.000 0.428 125 V N 3.994 124.010 119.914 0.171 0.000 2.415 125 V HA 0.005 4.119 4.120 -0.010 0.000 0.267 125 V C 1.242 177.420 176.094 0.141 0.000 1.042 125 V CA 0.386 62.811 62.300 0.209 0.000 1.000 125 V CB -0.020 31.962 31.823 0.264 0.000 1.015 125 V HN 0.666 nan 8.190 nan 0.000 0.478 126 L N 3.656 124.951 121.223 0.120 0.000 2.307 126 L HA 0.287 4.621 4.340 -0.010 0.000 0.211 126 L C 0.970 177.859 176.870 0.031 0.000 1.099 126 L CA 0.713 55.596 54.840 0.071 0.000 0.816 126 L CB 0.074 42.173 42.059 0.067 0.000 0.952 126 L HN 0.639 nan 8.230 nan 0.000 0.455 127 K N 0.030 120.441 120.400 0.019 0.000 2.584 127 K HA 0.231 4.545 4.320 -0.010 0.000 0.260 127 K C -1.571 174.918 176.600 -0.185 0.000 0.949 127 K CA -0.547 55.689 56.287 -0.085 0.000 0.888 127 K CB 0.965 33.417 32.500 -0.080 0.000 1.330 127 K HN 0.156 nan 8.250 nan 0.000 0.432 128 H N 1.196 119.978 119.070 -0.481 0.000 2.690 128 H HA 0.656 5.206 4.556 -0.010 0.000 0.368 128 H C -1.369 173.593 175.328 -0.610 0.000 1.150 128 H CA -0.923 54.565 56.048 -0.934 0.000 1.174 128 H CB 2.197 30.776 29.762 -1.971 0.000 1.684 128 H HN 0.475 nan 8.280 nan 0.000 0.538 129 K N 3.309 123.394 120.400 -0.525 0.000 2.739 129 K HA 0.391 4.705 4.320 -0.010 0.000 0.288 129 K C 0.208 176.709 176.600 -0.165 0.000 1.142 129 K CA 0.392 56.486 56.287 -0.322 0.000 1.060 129 K CB 0.471 32.830 32.500 -0.234 0.000 1.338 129 K HN 1.186 nan 8.250 nan 0.000 0.514 130 G N 3.309 112.052 108.800 -0.095 0.000 2.561 130 G HA2 -0.327 3.627 3.960 -0.010 0.000 0.289 130 G HA3 -0.327 3.627 3.960 -0.010 0.000 0.289 130 G C 0.562 175.556 174.900 0.155 0.000 1.169 130 G CA 0.295 45.405 45.100 0.017 0.000 0.980 130 G HN 0.468 nan 8.290 nan 0.000 0.550 131 M N 0.601 120.316 119.600 0.191 0.000 2.618 131 M HA 0.296 4.769 4.480 -0.010 0.000 0.240 131 M C 0.769 177.300 176.300 0.386 0.000 1.123 131 M CA 0.662 56.153 55.300 0.319 0.000 1.060 131 M CB -0.449 32.293 32.600 0.236 0.000 1.535 131 M HN 0.304 nan 8.290 nan 0.000 0.507 132 I N 0.008 120.722 120.570 0.240 0.000 2.312 132 I HA 0.207 4.371 4.170 -0.010 0.000 0.290 132 I C -1.164 175.018 176.117 0.108 0.000 1.008 132 I CA -0.485 60.933 61.300 0.198 0.000 1.226 132 I CB 0.143 38.187 38.000 0.074 0.000 1.371 132 I HN 0.172 nan 8.210 nan 0.000 0.468 133 W N 5.184 126.533 121.300 0.082 0.000 2.683 133 W HA 0.531 5.185 4.660 -0.010 0.000 0.329 133 W C -0.280 176.289 176.519 0.083 0.000 1.037 133 W CA -0.487 56.912 57.345 0.089 0.000 1.232 133 W CB 1.263 30.767 29.460 0.074 0.000 1.390 133 W HN 0.365 nan 8.180 nan 0.000 0.465 134 Q N 2.760 122.698 119.800 0.230 0.000 2.348 134 Q HA 0.584 4.918 4.340 -0.010 0.000 0.265 134 Q C -0.369 175.744 176.000 0.189 0.000 0.998 134 Q CA -0.858 55.049 55.803 0.174 0.000 0.831 134 Q CB 2.173 30.968 28.738 0.094 0.000 1.251 134 Q HN 0.417 nan 8.270 nan 0.000 0.456 135 V N -1.025 119.002 119.914 0.188 0.000 3.001 135 V HA 1.052 5.166 4.120 -0.010 0.000 0.314 135 V C -0.224 175.951 176.094 0.134 0.000 1.099 135 V CA -0.710 61.692 62.300 0.170 0.000 0.989 135 V CB 1.950 33.879 31.823 0.177 0.000 1.040 135 V HN 0.709 nan 8.190 nan 0.000 0.434 136 G N -0.380 108.492 108.800 0.120 0.000 2.696 136 G HA2 0.928 4.882 3.960 -0.010 0.000 0.295 136 G HA3 0.928 4.882 3.960 -0.010 0.000 0.295 136 G C -0.447 174.519 174.900 0.109 0.000 1.398 136 G CA -0.087 45.075 45.100 0.103 0.000 0.920 136 G HN 1.753 nan 8.290 nan 0.000 0.492 137 G N -0.988 107.876 108.800 0.107 0.000 2.364 137 G HA2 0.804 4.758 3.960 -0.010 0.000 0.286 137 G HA3 0.804 4.758 3.960 -0.010 0.000 0.286 137 G C -0.580 174.393 174.900 0.121 0.000 1.241 137 G CA 0.816 45.992 45.100 0.126 0.000 0.887 137 G HN 1.728 nan 8.290 nan 0.000 0.484 138 T N -2.616 112.031 114.554 0.156 0.000 2.864 138 T HA 0.836 5.180 4.350 -0.010 0.000 0.299 138 T C -0.585 174.245 174.700 0.217 0.000 1.166 138 T CA 0.113 62.296 62.100 0.138 0.000 1.007 138 T CB 1.732 70.632 68.868 0.053 0.000 1.219 138 T HN 2.088 nan 8.240 nan 0.000 0.506 139 A N 1.317 124.261 122.820 0.207 0.000 2.303 139 A HA 0.730 5.044 4.320 -0.010 0.000 0.320 139 A C -0.345 177.319 177.584 0.133 0.000 1.192 139 A CA -0.737 51.447 52.037 0.245 0.000 0.821 139 A CB 0.862 20.046 19.000 0.307 0.000 1.188 139 A HN 0.790 nan 8.150 nan 0.000 0.492 140 Q N 0.595 120.452 119.800 0.096 0.000 2.387 140 Q HA 0.703 5.037 4.340 -0.010 0.000 0.273 140 Q C -1.403 174.605 176.000 0.012 0.000 1.089 140 Q CA -0.936 54.884 55.803 0.028 0.000 0.824 140 Q CB 2.926 31.633 28.738 -0.051 0.000 1.367 140 Q HN 0.474 nan 8.270 nan 0.000 0.443 141 V N 1.808 121.722 119.914 0.001 0.000 2.524 141 V HA 0.122 4.236 4.120 -0.010 0.000 0.297 141 V C -0.648 175.434 176.094 -0.019 0.000 1.035 141 V CA -0.553 61.738 62.300 -0.015 0.000 0.867 141 V CB 1.554 33.377 31.823 -0.001 0.000 1.004 141 V HN 0.955 nan 8.190 nan 0.000 0.426 142 D N 4.319 124.699 120.400 -0.034 0.000 2.689 142 D HA -0.157 4.477 4.640 -0.010 0.000 0.237 142 D C 1.308 177.594 176.300 -0.023 0.000 1.148 142 D CA 2.175 56.156 54.000 -0.032 0.000 0.656 142 D CB -0.988 39.795 40.800 -0.027 0.000 1.050 142 D HN 1.569 nan 8.370 nan 0.000 0.426 143 G N -0.471 108.315 108.800 -0.024 0.000 2.267 143 G HA2 -0.366 3.588 3.960 -0.010 0.000 0.257 143 G HA3 -0.366 3.588 3.960 -0.010 0.000 0.257 143 G C 0.418 175.298 174.900 -0.034 0.000 0.998 143 G CA 0.697 45.780 45.100 -0.029 0.000 0.620 143 G HN 0.617 nan 8.290 nan 0.000 0.529 144 K N 0.430 120.818 120.400 -0.020 0.000 2.130 144 K HA 0.578 4.892 4.320 -0.010 0.000 0.268 144 K C 0.167 176.764 176.600 -0.005 0.000 0.983 144 K CA -0.793 55.487 56.287 -0.010 0.000 0.893 144 K CB 2.609 35.112 32.500 0.005 0.000 1.066 144 K HN 0.013 nan 8.250 nan 0.000 0.450 145 V N 3.868 123.781 119.914 -0.002 0.000 2.439 145 V HA -0.041 4.073 4.120 -0.010 0.000 0.271 145 V C 1.237 177.365 176.094 0.056 0.000 1.040 145 V CA 0.046 62.355 62.300 0.016 0.000 1.002 145 V CB 0.707 32.536 31.823 0.010 0.000 1.000 145 V HN 0.748 nan 8.190 nan 0.000 0.477 146 V N 2.232 122.198 119.914 0.087 0.000 3.565 146 V HA 0.726 4.840 4.120 -0.010 0.000 0.260 146 V C 0.648 176.858 176.094 0.193 0.000 1.231 146 V CA 0.804 63.182 62.300 0.130 0.000 1.100 146 V CB 0.073 31.976 31.823 0.133 0.000 0.807 146 V HN 0.914 nan 8.190 nan 0.000 0.454 147 A N -0.364 122.563 122.820 0.179 0.000 2.604 147 A HA 0.799 5.113 4.320 -0.010 0.000 0.295 147 A C -1.152 176.500 177.584 0.113 0.000 1.067 147 A CA -0.660 51.496 52.037 0.199 0.000 0.683 147 A CB 1.540 20.744 19.000 0.340 0.000 1.281 147 A HN 0.391 nan 8.150 nan 0.000 0.407 148 E N -0.377 119.845 120.200 0.037 0.000 2.293 148 E HA 0.730 5.074 4.350 -0.010 0.000 0.270 148 E C -0.611 175.978 176.600 -0.019 0.000 0.879 148 E CA -0.666 55.745 56.400 0.018 0.000 0.756 148 E CB 2.454 32.151 29.700 -0.005 0.000 1.208 148 E HN 1.293 nan 8.360 nan 0.000 0.428 149 A N 2.354 125.188 122.820 0.023 0.000 2.608 149 A HA 0.628 4.942 4.320 -0.010 0.000 0.292 149 A C -1.624 175.991 177.584 0.052 0.000 1.066 149 A CA -0.673 51.374 52.037 0.017 0.000 0.676 149 A CB 1.996 21.024 19.000 0.045 0.000 1.277 149 A HN 0.630 nan 8.150 nan 0.000 0.413 150 E N 0.062 120.293 120.200 0.050 0.000 2.308 150 E HA 0.688 5.032 4.350 -0.010 0.000 0.275 150 E C -1.741 174.917 176.600 0.096 0.000 0.890 150 E CA -0.662 55.782 56.400 0.073 0.000 0.754 150 E CB 1.763 31.492 29.700 0.049 0.000 1.207 150 E HN 1.227 nan 8.360 nan 0.000 0.426 151 L N 0.679 121.985 121.223 0.139 0.000 2.622 151 L HA 0.642 4.976 4.340 -0.010 0.000 0.258 151 L C -1.503 175.484 176.870 0.195 0.000 0.996 151 L CA -1.005 53.949 54.840 0.190 0.000 0.858 151 L CB 1.795 44.055 42.059 0.335 0.000 1.449 151 L HN 0.419 nan 8.230 nan 0.000 0.411 152 K N 1.341 121.865 120.400 0.207 0.000 2.292 152 K HA 0.923 5.237 4.320 -0.010 0.000 0.257 152 K C -1.138 175.605 176.600 0.237 0.000 0.940 152 K CA -0.327 56.078 56.287 0.197 0.000 0.811 152 K CB 1.910 34.498 32.500 0.147 0.000 1.120 152 K HN 1.016 nan 8.250 nan 0.000 0.428 153 A N 4.084 127.044 122.820 0.233 0.000 2.387 153 A HA 0.733 5.047 4.320 -0.010 0.000 0.303 153 A C -1.221 176.498 177.584 0.226 0.000 1.145 153 A CA -1.000 51.161 52.037 0.206 0.000 0.801 153 A CB 1.500 20.568 19.000 0.112 0.000 1.342 153 A HN 0.836 nan 8.150 nan 0.000 0.440 154 M N 1.277 120.996 119.600 0.199 0.000 2.327 154 M HA 0.608 5.082 4.480 -0.010 0.000 0.298 154 M C -2.060 174.318 176.300 0.130 0.000 1.065 154 M CA -0.466 54.955 55.300 0.201 0.000 0.916 154 M CB 1.199 33.929 32.600 0.217 0.000 1.630 154 M HN 0.560 nan 8.290 nan 0.000 0.442 155 I N 4.611 125.272 120.570 0.152 0.000 2.291 155 I HA 0.499 4.663 4.170 -0.010 0.000 0.290 155 I C 0.095 176.263 176.117 0.084 0.000 1.050 155 I CA -0.339 61.022 61.300 0.101 0.000 1.245 155 I CB 1.057 39.193 38.000 0.226 0.000 1.405 155 I HN 0.844 nan 8.210 nan 0.000 0.478 156 A N 6.409 129.205 122.820 -0.039 0.000 2.309 156 A HA 0.652 4.966 4.320 -0.010 0.000 0.317 156 A C -0.206 177.340 177.584 -0.064 0.000 1.134 156 A CA -0.685 51.347 52.037 -0.007 0.000 0.866 156 A CB 0.969 20.004 19.000 0.057 0.000 1.329 156 A HN 0.543 nan 8.150 nan 0.000 0.477 157 E N -0.207 119.985 120.200 -0.015 0.000 2.373 157 E HA 0.164 4.508 4.350 -0.010 0.000 0.263 157 E C 0.425 176.991 176.600 -0.056 0.000 1.073 157 E CA -0.229 56.148 56.400 -0.039 0.000 0.894 157 E CB 1.226 30.924 29.700 -0.004 0.000 1.008 157 E HN 0.638 nan 8.360 nan 0.000 0.420 158 R N 0.889 121.339 120.500 -0.084 0.000 2.246 158 R HA 0.010 4.344 4.340 -0.010 0.000 0.199 158 R C 0.235 176.518 176.300 -0.028 0.000 0.984 158 R CA 0.786 56.840 56.100 -0.075 0.000 1.015 158 R CB 0.538 30.770 30.300 -0.113 0.000 0.930 158 R HN 0.499 nan 8.270 nan 0.000 0.475 159 E N 0.000 120.186 120.200 -0.023 0.000 2.725 159 E HA 0.000 4.344 4.350 -0.010 0.000 0.291 159 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 159 E CB 0.000 29.687 29.700 -0.021 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440