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 2xa7_1_S DATA FIRST_RESID 1 DATA SEQUENCE MIRFILIQNR AGKTRLAKWY MQFDDDEKQK LIEEVHAVVT VRDAKHTNFV DATA SEQUENCE EFRNFKIIYR RYAGLYFCIC VDVNDNNLAY LEAIHNFVEV LNEYFHNVCE DATA SEQUENCE LDLVFNFYKV YTVVDEMFLA GEIRETSQTK VLKQLLMLQS LE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.180 176.300 -0.200 0.000 1.140 1 M CA 0.000 55.244 55.300 -0.094 0.000 0.988 1 M CB 0.000 32.569 32.600 -0.053 0.000 1.302 2 I N 2.656 123.084 120.570 -0.236 0.000 2.471 2 I HA 0.242 4.411 4.170 -0.001 0.000 0.286 2 I C 0.804 176.746 176.117 -0.290 0.000 1.079 2 I CA -0.641 60.434 61.300 -0.374 0.000 1.398 2 I CB 0.729 38.340 38.000 -0.649 0.000 1.403 2 I HN 0.729 nan 8.210 nan 0.000 0.530 3 R N 5.515 125.878 120.500 -0.228 0.000 2.057 3 R HA 0.164 4.504 4.340 -0.001 0.000 0.224 3 R C 0.041 176.564 176.300 0.372 0.000 1.136 3 R CA 1.160 57.305 56.100 0.076 0.000 0.968 3 R CB -0.025 30.207 30.300 -0.113 0.000 0.863 3 R HN 0.691 nan 8.270 nan 0.000 0.433 4 F N -1.359 118.592 119.950 0.002 0.000 2.817 4 F HA 0.595 5.121 4.527 -0.001 0.000 0.317 4 F C -1.474 174.229 175.800 -0.162 0.000 1.168 4 F CA -1.726 56.279 58.000 0.008 0.000 0.911 4 F CB 1.040 39.934 39.000 -0.177 0.000 1.337 4 F HN -0.267 nan 8.300 nan 0.000 0.464 5 I N 2.825 123.441 120.570 0.078 0.000 2.533 5 I HA 0.561 4.731 4.170 -0.001 0.000 0.290 5 I C -1.402 174.641 176.117 -0.124 0.000 1.056 5 I CA -0.734 60.505 61.300 -0.101 0.000 1.057 5 I CB 1.725 39.615 38.000 -0.183 0.000 1.240 5 I HN 0.565 nan 8.210 nan 0.000 0.423 6 L N 6.088 127.272 121.223 -0.066 0.000 2.341 6 L HA 0.648 4.987 4.340 -0.001 0.000 0.267 6 L C -0.709 176.065 176.870 -0.159 0.000 1.009 6 L CA -0.871 53.910 54.840 -0.098 0.000 0.819 6 L CB 3.115 45.197 42.059 0.037 0.000 1.323 6 L HN 0.524 nan 8.230 nan 0.000 0.425 7 I N 2.139 122.581 120.570 -0.215 0.000 2.468 7 I HA 0.327 4.497 4.170 -0.001 0.000 0.284 7 I C -0.576 175.456 176.117 -0.143 0.000 1.038 7 I CA -0.433 60.666 61.300 -0.333 0.000 1.083 7 I CB 2.001 39.639 38.000 -0.604 0.000 1.223 7 I HN 0.548 nan 8.210 nan 0.000 0.443 8 Q N 4.333 124.112 119.800 -0.035 0.000 2.297 8 Q HA 0.454 4.793 4.340 -0.001 0.000 0.269 8 Q C -0.752 175.231 176.000 -0.029 0.000 1.051 8 Q CA -0.979 54.811 55.803 -0.021 0.000 0.869 8 Q CB 2.670 31.426 28.738 0.030 0.000 1.346 8 Q HN 0.656 nan 8.270 nan 0.000 0.457 9 N N -0.278 118.380 118.700 -0.070 0.000 2.563 9 N HA 0.235 4.975 4.740 -0.001 0.000 0.288 9 N C 0.503 175.903 175.510 -0.183 0.000 1.246 9 N CA -0.566 52.436 53.050 -0.081 0.000 0.946 9 N CB 0.851 39.324 38.487 -0.022 0.000 1.213 9 N HN 0.468 nan 8.380 nan 0.000 0.578 10 R N -0.525 119.883 120.500 -0.154 0.000 2.112 10 R HA -0.170 4.169 4.340 -0.001 0.000 0.242 10 R C 1.784 178.064 176.300 -0.032 0.000 1.137 10 R CA 2.277 58.294 56.100 -0.139 0.000 0.944 10 R CB -0.965 29.315 30.300 -0.034 0.000 0.857 10 R HN 0.779 nan 8.270 nan 0.000 0.435 11 A N -1.020 121.769 122.820 -0.052 0.000 1.978 11 A HA -0.071 4.249 4.320 -0.001 0.000 0.220 11 A C 1.653 179.123 177.584 -0.189 0.000 1.170 11 A CA 2.096 54.091 52.037 -0.070 0.000 0.636 11 A CB -0.335 18.631 19.000 -0.055 0.000 0.810 11 A HN 0.631 nan 8.150 nan 0.000 0.448 12 G N -2.329 106.302 108.800 -0.281 0.000 2.255 12 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.196 12 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.196 12 G C 0.114 174.859 174.900 -0.258 0.000 0.998 12 G CA 0.042 44.833 45.100 -0.516 0.000 0.656 12 G HN 0.358 nan 8.290 nan 0.000 0.490 13 K N 1.721 122.029 120.400 -0.154 0.000 2.472 13 K HA 0.266 4.586 4.320 -0.001 0.000 0.280 13 K C 0.045 176.597 176.600 -0.081 0.000 1.028 13 K CA 0.403 56.632 56.287 -0.097 0.000 1.045 13 K CB 0.599 33.062 32.500 -0.061 0.000 0.902 13 K HN 0.141 nan 8.250 nan 0.000 0.478 14 T N 5.311 119.825 114.554 -0.067 0.000 3.176 14 T HA 0.117 4.466 4.350 -0.001 0.000 0.301 14 T C 1.344 176.023 174.700 -0.036 0.000 1.115 14 T CA -0.344 61.726 62.100 -0.051 0.000 1.027 14 T CB 0.047 68.894 68.868 -0.036 0.000 1.063 14 T HN 0.240 nan 8.240 nan 0.000 0.669 15 R N 1.242 121.722 120.500 -0.032 0.000 2.235 15 R HA 0.139 4.478 4.340 -0.001 0.000 0.213 15 R C 0.269 176.591 176.300 0.036 0.000 1.059 15 R CA 0.369 56.470 56.100 0.002 0.000 0.997 15 R CB -0.149 30.158 30.300 0.012 0.000 0.884 15 R HN 0.364 nan 8.270 nan 0.000 0.462 16 L N -1.330 119.879 121.223 -0.023 0.000 2.506 16 L HA 0.614 4.954 4.340 -0.001 0.000 0.257 16 L C -1.861 174.934 176.870 -0.126 0.000 0.964 16 L CA -0.769 54.066 54.840 -0.007 0.000 0.836 16 L CB 2.176 44.209 42.059 -0.044 0.000 1.384 16 L HN -0.041 nan 8.230 nan 0.000 0.410 17 A N 3.100 125.817 122.820 -0.172 0.000 2.454 17 A HA 0.944 5.263 4.320 -0.001 0.000 0.302 17 A C -1.416 175.764 177.584 -0.673 0.000 1.079 17 A CA -0.557 51.223 52.037 -0.428 0.000 0.731 17 A CB 1.764 20.599 19.000 -0.276 0.000 1.299 17 A HN 0.746 nan 8.150 nan 0.000 0.413 18 K N 0.935 120.680 120.400 -1.092 0.000 2.582 18 K HA 0.489 4.808 4.320 -0.001 0.000 0.259 18 K C -2.368 173.657 176.600 -0.959 0.000 0.973 18 K CA -0.219 55.509 56.287 -0.930 0.000 0.880 18 K CB 0.350 32.505 32.500 -0.575 0.000 1.310 18 K HN 0.698 nan 8.250 nan 0.000 0.443 19 W N 4.101 125.168 121.300 -0.388 0.000 2.647 19 W HA 0.484 5.144 4.660 -0.001 0.000 0.353 19 W C 0.135 176.373 176.519 -0.470 0.000 1.080 19 W CA -0.555 56.605 57.345 -0.310 0.000 1.208 19 W CB 0.954 30.291 29.460 -0.206 0.000 1.396 19 W HN 0.566 nan 8.180 nan 0.000 0.573 20 Y N 0.230 120.808 120.300 0.463 0.000 2.666 20 Y HA 0.419 4.969 4.550 -0.001 0.000 0.260 20 Y C 0.344 176.450 175.900 0.343 0.000 1.089 20 Y CA -0.192 58.110 58.100 0.337 0.000 1.246 20 Y CB 0.433 39.026 38.460 0.222 0.000 1.353 20 Y HN 0.269 nan 8.280 nan 0.000 0.558 21 M N -1.477 118.472 119.600 0.581 0.000 3.328 21 M HA 0.279 4.759 4.480 -0.001 0.000 0.423 21 M C -1.039 175.366 176.300 0.175 0.000 1.828 21 M CA -0.855 54.608 55.300 0.272 0.000 0.781 21 M CB 0.782 33.440 32.600 0.097 0.000 2.952 21 M HN -0.373 nan 8.290 nan 0.000 0.476 22 Q N 1.079 120.837 119.800 -0.071 0.000 2.311 22 Q HA 0.434 4.774 4.340 -0.001 0.000 0.272 22 Q C -1.549 174.194 176.000 -0.430 0.000 1.012 22 Q CA 0.931 56.646 55.803 -0.147 0.000 0.891 22 Q CB 0.323 28.966 28.738 -0.158 0.000 1.201 22 Q HN 0.399 nan 8.270 nan 0.000 0.391 23 F N -0.155 119.746 119.950 -0.082 0.000 2.745 23 F HA 0.202 4.728 4.527 -0.001 0.000 0.316 23 F C -0.028 175.652 175.800 -0.201 0.000 1.155 23 F CA -0.833 57.071 58.000 -0.159 0.000 0.937 23 F CB 1.741 40.559 39.000 -0.303 0.000 1.361 23 F HN 0.361 nan 8.300 nan 0.000 0.472 24 D N -0.527 119.876 120.400 0.006 0.000 2.424 24 D HA 0.328 4.968 4.640 -0.001 0.000 0.239 24 D C -0.162 176.051 176.300 -0.145 0.000 1.246 24 D CA -0.054 53.905 54.000 -0.069 0.000 1.129 24 D CB 0.444 41.218 40.800 -0.044 0.000 1.199 24 D HN 0.431 nan 8.370 nan 0.000 0.584 25 D N -1.779 118.551 120.400 -0.117 0.000 3.118 25 D HA 0.060 4.699 4.640 -0.001 0.000 0.222 25 D C 1.005 177.246 176.300 -0.098 0.000 1.470 25 D CA 0.154 54.079 54.000 -0.125 0.000 1.347 25 D CB -0.241 40.508 40.800 -0.086 0.000 1.221 25 D HN 0.077 nan 8.370 nan 0.000 0.326 26 D N 1.490 121.852 120.400 -0.064 0.000 2.149 26 D HA -0.163 4.476 4.640 -0.001 0.000 0.198 26 D C 1.692 177.968 176.300 -0.040 0.000 0.990 26 D CA 0.903 54.877 54.000 -0.043 0.000 0.839 26 D CB -0.140 40.641 40.800 -0.031 0.000 0.948 26 D HN 0.359 nan 8.370 nan 0.000 0.460 27 E N 1.366 121.539 120.200 -0.045 0.000 2.021 27 E HA -0.289 4.061 4.350 -0.001 0.000 0.200 27 E C 1.719 178.282 176.600 -0.062 0.000 1.015 27 E CA 1.379 57.761 56.400 -0.031 0.000 0.824 27 E CB 0.015 29.708 29.700 -0.012 0.000 0.762 27 E HN 0.197 nan 8.360 nan 0.000 0.454 28 K N -0.062 120.236 120.400 -0.170 0.000 2.063 28 K HA -0.223 4.096 4.320 -0.001 0.000 0.208 28 K C 2.460 179.011 176.600 -0.081 0.000 1.048 28 K CA 1.743 57.863 56.287 -0.280 0.000 0.928 28 K CB -0.206 31.944 32.500 -0.584 0.000 0.713 28 K HN 0.085 nan 8.250 nan 0.000 0.442 29 Q N 1.253 121.018 119.800 -0.059 0.000 2.045 29 Q HA -0.198 4.142 4.340 -0.001 0.000 0.206 29 Q C 1.880 177.888 176.000 0.015 0.000 0.991 29 Q CA 1.837 57.633 55.803 -0.012 0.000 0.851 29 Q CB 0.009 28.734 28.738 -0.021 0.000 0.911 29 Q HN 0.054 nan 8.270 nan 0.000 0.418 30 K N -0.114 120.295 120.400 0.014 0.000 1.987 30 K HA -0.157 4.163 4.320 -0.001 0.000 0.216 30 K C 1.886 178.541 176.600 0.091 0.000 1.051 30 K CA 1.426 57.740 56.287 0.044 0.000 0.942 30 K CB -0.636 31.886 32.500 0.035 0.000 0.722 30 K HN 0.146 nan 8.250 nan 0.000 0.444 31 L N 0.285 121.567 121.223 0.099 0.000 2.026 31 L HA -0.348 3.991 4.340 -0.001 0.000 0.231 31 L C 2.277 179.268 176.870 0.203 0.000 1.095 31 L CA 1.822 56.772 54.840 0.183 0.000 0.810 31 L CB -0.561 41.555 42.059 0.095 0.000 0.909 31 L HN 0.249 nan 8.230 nan 0.000 0.444 32 I N -0.678 119.968 120.570 0.126 0.000 2.076 32 I HA -0.333 3.837 4.170 -0.001 0.000 0.237 32 I C 2.480 178.673 176.117 0.127 0.000 1.059 32 I CA 1.724 63.095 61.300 0.119 0.000 1.317 32 I CB -0.321 37.722 38.000 0.073 0.000 1.037 32 I HN 0.248 nan 8.210 nan 0.000 0.398 33 E N 0.301 120.554 120.200 0.089 0.000 2.130 33 E HA -0.234 4.116 4.350 -0.001 0.000 0.196 33 E C 2.075 178.762 176.600 0.144 0.000 0.998 33 E CA 1.340 57.791 56.400 0.085 0.000 0.806 33 E CB -0.026 29.702 29.700 0.047 0.000 0.738 33 E HN 0.480 nan 8.360 nan 0.000 0.459 34 E N 0.215 120.507 120.200 0.154 0.000 2.122 34 E HA -0.063 4.287 4.350 -0.001 0.000 0.190 34 E C 2.365 179.081 176.600 0.193 0.000 0.977 34 E CA 0.354 56.856 56.400 0.170 0.000 0.820 34 E CB -0.535 29.268 29.700 0.172 0.000 0.770 34 E HN 0.110 nan 8.360 nan 0.000 0.462 35 V N 1.883 121.937 119.914 0.234 0.000 2.233 35 V HA -0.355 3.765 4.120 -0.001 0.000 0.252 35 V C 2.470 178.629 176.094 0.108 0.000 1.063 35 V CA 2.527 64.932 62.300 0.175 0.000 1.032 35 V CB -0.693 31.269 31.823 0.231 0.000 0.645 35 V HN 0.322 nan 8.190 nan 0.000 0.446 36 H N 0.150 119.250 119.070 0.050 0.000 2.265 36 H HA -0.205 4.351 4.556 -0.000 0.000 0.295 36 H C 2.165 177.501 175.328 0.013 0.000 1.084 36 H CA 2.396 58.454 56.048 0.016 0.000 1.261 36 H CB -0.528 29.230 29.762 -0.007 0.000 1.360 36 H HN 0.401 nan 8.280 nan 0.000 0.487 37 A N -0.155 122.729 122.820 0.107 0.000 1.971 37 A HA -0.240 4.080 4.320 -0.001 0.000 0.222 37 A C 2.668 180.235 177.584 -0.028 0.000 1.182 37 A CA 2.287 54.347 52.037 0.040 0.000 0.649 37 A CB -1.110 17.939 19.000 0.081 0.000 0.818 37 A HN 0.337 nan 8.150 nan 0.000 0.458 38 V N -0.802 119.095 119.914 -0.028 0.000 2.229 38 V HA -0.206 3.913 4.120 -0.001 0.000 0.243 38 V C 2.528 178.512 176.094 -0.182 0.000 1.042 38 V CA 1.948 64.204 62.300 -0.074 0.000 1.000 38 V CB -1.119 30.650 31.823 -0.089 0.000 0.637 38 V HN 0.366 nan 8.190 nan 0.000 0.446 39 V N 1.006 120.761 119.914 -0.264 0.000 2.244 39 V HA -0.248 3.871 4.120 -0.001 0.000 0.244 39 V C 2.781 178.742 176.094 -0.222 0.000 1.042 39 V CA 2.543 64.570 62.300 -0.454 0.000 1.006 39 V CB -1.553 30.021 31.823 -0.415 0.000 0.641 39 V HN 0.772 nan 8.190 nan 0.000 0.446 40 T N -0.742 113.749 114.554 -0.105 0.000 2.760 40 T HA -0.237 4.113 4.350 -0.001 0.000 0.269 40 T C 1.839 176.505 174.700 -0.056 0.000 1.047 40 T CA 1.606 63.690 62.100 -0.027 0.000 1.139 40 T CB -0.721 67.871 68.868 -0.460 0.000 0.855 40 T HN 0.303 nan 8.240 nan 0.000 0.471 41 V N 0.929 120.779 119.914 -0.107 0.000 2.970 41 V HA 0.056 4.175 4.120 -0.001 0.000 0.260 41 V C 1.466 177.482 176.094 -0.130 0.000 1.100 41 V CA 0.557 62.806 62.300 -0.084 0.000 1.122 41 V CB -0.568 31.224 31.823 -0.053 0.000 0.721 41 V HN 0.397 nan 8.190 nan 0.000 0.483 42 R N 0.701 121.101 120.500 -0.167 0.000 2.783 42 R HA 0.375 4.715 4.340 -0.001 0.000 0.276 42 R C 0.124 176.225 176.300 -0.331 0.000 1.223 42 R CA 0.666 56.599 56.100 -0.279 0.000 1.173 42 R CB 0.237 30.500 30.300 -0.061 0.000 1.157 42 R HN 0.731 nan 8.270 nan 0.000 0.600 43 D N -2.252 117.889 120.400 -0.431 0.000 3.966 43 D HA 0.233 4.873 4.640 -0.001 0.000 0.310 43 D C 0.284 176.539 176.300 -0.075 0.000 1.536 43 D CA -0.248 53.628 54.000 -0.206 0.000 0.980 43 D CB -0.146 40.537 40.800 -0.195 0.000 1.397 43 D HN 0.268 nan 8.370 nan 0.000 0.643 44 A N -0.603 122.192 122.820 -0.042 0.000 1.855 44 A HA 0.010 4.330 4.320 -0.001 0.000 0.215 44 A C 1.314 178.911 177.584 0.022 0.000 1.191 44 A CA 1.067 53.090 52.037 -0.023 0.000 0.613 44 A CB -0.509 18.481 19.000 -0.017 0.000 0.829 44 A HN 0.310 nan 8.150 nan 0.000 0.442 45 K N 1.387 121.843 120.400 0.094 0.000 3.129 45 K HA 0.242 4.562 4.320 -0.001 0.000 0.241 45 K C -0.789 175.948 176.600 0.228 0.000 1.239 45 K CA 0.112 56.470 56.287 0.118 0.000 1.239 45 K CB -0.452 32.104 32.500 0.093 0.000 1.347 45 K HN 0.637 nan 8.250 nan 0.000 0.435 46 H N -0.266 118.794 119.070 -0.016 0.000 2.768 46 H HA 0.133 4.689 4.556 -0.000 0.000 0.371 46 H C -0.274 175.036 175.328 -0.029 0.000 1.151 46 H CA -0.631 55.422 56.048 0.007 0.000 1.165 46 H CB 2.433 32.220 29.762 0.041 0.000 1.722 46 H HN 0.060 nan 8.280 nan 0.000 0.543 47 T N 0.839 115.435 114.554 0.070 0.000 2.901 47 T HA -0.001 4.348 4.350 -0.001 0.000 0.301 47 T C 0.912 175.489 174.700 -0.206 0.000 1.012 47 T CA -0.541 61.561 62.100 0.005 0.000 1.135 47 T CB 0.218 69.199 68.868 0.189 0.000 0.936 47 T HN 0.591 nan 8.240 nan 0.000 0.539 48 N N 3.111 121.420 118.700 -0.651 0.000 2.551 48 N HA 0.042 4.781 4.740 -0.001 0.000 0.199 48 N C -0.887 173.980 175.510 -1.071 0.000 1.277 48 N CA 0.371 52.742 53.050 -1.132 0.000 0.870 48 N CB -0.189 37.615 38.487 -1.137 0.000 1.028 48 N HN 0.563 nan 8.380 nan 0.000 0.452 49 F N -0.128 119.785 119.950 -0.061 0.000 2.518 49 F HA 0.413 4.939 4.527 -0.001 0.000 0.323 49 F C 0.007 175.838 175.800 0.051 0.000 1.129 49 F CA -1.091 56.907 58.000 -0.003 0.000 0.920 49 F CB 1.650 40.634 39.000 -0.026 0.000 1.160 49 F HN -0.353 nan 8.300 nan 0.000 0.440 50 V N 3.770 123.791 119.914 0.179 0.000 2.483 50 V HA 0.448 4.568 4.120 -0.001 0.000 0.297 50 V C -0.829 175.294 176.094 0.047 0.000 1.027 50 V CA -0.569 61.792 62.300 0.102 0.000 0.855 50 V CB 1.740 33.596 31.823 0.054 0.000 0.995 50 V HN 0.824 nan 8.190 nan 0.000 0.424 51 E N 7.462 127.728 120.200 0.111 0.000 2.259 51 E HA 0.443 4.793 4.350 -0.001 0.000 0.281 51 E C -0.662 176.103 176.600 0.276 0.000 1.037 51 E CA -0.421 56.081 56.400 0.170 0.000 0.854 51 E CB 0.953 30.733 29.700 0.133 0.000 1.051 51 E HN 0.677 nan 8.360 nan 0.000 0.409 52 F N 1.904 121.915 119.950 0.102 0.000 2.610 52 F HA 0.556 5.083 4.527 -0.001 0.000 0.355 52 F C 0.196 176.038 175.800 0.070 0.000 1.140 52 F CA -1.324 56.731 58.000 0.092 0.000 1.037 52 F CB 0.882 39.947 39.000 0.108 0.000 1.287 52 F HN 0.465 nan 8.300 nan 0.000 0.457 53 R N 2.169 122.737 120.500 0.113 0.000 3.229 53 R HA -0.337 4.003 4.340 -0.001 0.000 0.177 53 R C 0.207 176.466 176.300 -0.068 0.000 0.809 53 R CA 2.261 58.335 56.100 -0.045 0.000 1.390 53 R CB -1.423 28.770 30.300 -0.178 0.000 0.731 53 R HN 0.938 nan 8.270 nan 0.000 0.645 54 N N 0.340 118.917 118.700 -0.205 0.000 2.351 54 N HA 0.384 5.123 4.740 -0.001 0.000 0.254 54 N C -0.565 174.785 175.510 -0.268 0.000 1.241 54 N CA -0.384 52.526 53.050 -0.234 0.000 0.883 54 N CB 0.740 39.037 38.487 -0.317 0.000 1.202 54 N HN 0.157 nan 8.380 nan 0.000 0.512 55 F N 0.778 120.803 119.950 0.125 0.000 2.726 55 F HA 0.492 5.019 4.527 -0.001 0.000 0.324 55 F C -0.762 175.267 175.800 0.381 0.000 1.140 55 F CA -1.361 56.798 58.000 0.264 0.000 0.964 55 F CB 1.987 41.229 39.000 0.403 0.000 1.399 55 F HN -0.132 nan 8.300 nan 0.000 0.491 56 K N 1.645 122.311 120.400 0.443 0.000 2.502 56 K HA 0.665 4.985 4.320 -0.001 0.000 0.257 56 K C -1.860 174.708 176.600 -0.053 0.000 0.938 56 K CA -0.758 55.635 56.287 0.178 0.000 0.819 56 K CB 2.940 35.511 32.500 0.119 0.000 1.333 56 K HN 0.711 nan 8.250 nan 0.000 0.434 57 I N 0.836 121.281 120.570 -0.209 0.000 2.433 57 I HA 0.477 4.646 4.170 -0.001 0.000 0.292 57 I C -0.996 175.088 176.117 -0.056 0.000 1.001 57 I CA -1.192 59.965 61.300 -0.238 0.000 1.119 57 I CB 1.333 39.089 38.000 -0.406 0.000 1.289 57 I HN 0.450 nan 8.210 nan 0.000 0.438 58 I N 7.512 128.065 120.570 -0.029 0.000 2.336 58 I HA 0.405 4.574 4.170 -0.001 0.000 0.292 58 I C -0.708 175.415 176.117 0.009 0.000 0.991 58 I CA -0.596 60.702 61.300 -0.004 0.000 1.227 58 I CB 0.834 38.871 38.000 0.062 0.000 1.366 58 I HN 0.715 nan 8.210 nan 0.000 0.466 59 Y N 5.678 125.867 120.300 -0.185 0.000 2.396 59 Y HA 0.717 5.267 4.550 -0.001 0.000 0.332 59 Y C -1.141 174.647 175.900 -0.188 0.000 1.034 59 Y CA -1.012 57.005 58.100 -0.139 0.000 1.057 59 Y CB 1.471 39.842 38.460 -0.149 0.000 1.220 59 Y HN 0.593 nan 8.280 nan 0.000 0.440 60 R N 4.062 124.547 120.500 -0.025 0.000 2.807 60 R HA 0.610 4.950 4.340 -0.001 0.000 0.276 60 R C -0.969 175.191 176.300 -0.233 0.000 0.979 60 R CA -1.190 54.762 56.100 -0.247 0.000 0.928 60 R CB 2.276 32.419 30.300 -0.262 0.000 1.191 60 R HN 0.975 nan 8.270 nan 0.000 0.471 61 R N 1.467 121.664 120.500 -0.505 0.000 2.598 61 R HA 0.443 4.783 4.340 -0.001 0.000 0.279 61 R C -1.205 174.688 176.300 -0.677 0.000 0.984 61 R CA -0.445 55.408 56.100 -0.413 0.000 0.999 61 R CB 1.337 31.441 30.300 -0.327 0.000 1.114 61 R HN 0.533 nan 8.270 nan 0.000 0.493 62 Y N 0.453 120.814 120.300 0.102 0.000 2.264 62 Y HA 0.257 4.807 4.550 -0.000 0.000 0.321 62 Y C 0.457 176.426 175.900 0.117 0.000 1.199 62 Y CA -0.047 58.086 58.100 0.055 0.000 1.175 62 Y CB 1.561 39.999 38.460 -0.037 0.000 1.213 62 Y HN 0.885 nan 8.280 nan 0.000 0.414 63 A N 2.361 125.303 122.820 0.203 0.000 3.102 63 A HA -0.302 4.018 4.320 -0.001 0.000 0.332 63 A C 1.519 179.204 177.584 0.169 0.000 1.862 63 A CA 1.915 54.045 52.037 0.156 0.000 0.967 63 A CB -1.894 17.188 19.000 0.136 0.000 1.442 63 A HN 1.649 nan 8.150 nan 0.000 0.640 64 G N -1.709 107.209 108.800 0.197 0.000 4.238 64 G HA2 0.522 4.481 3.960 -0.001 0.000 0.292 64 G HA3 0.522 4.481 3.960 -0.001 0.000 0.292 64 G C -0.296 174.746 174.900 0.237 0.000 1.036 64 G CA 0.393 45.608 45.100 0.192 0.000 0.812 64 G HN 0.629 nan 8.290 nan 0.000 0.489 65 L N 1.181 122.649 121.223 0.409 0.000 2.341 65 L HA 0.536 4.876 4.340 -0.001 0.000 0.278 65 L C -1.251 176.150 176.870 0.885 0.000 1.005 65 L CA -0.843 54.315 54.840 0.530 0.000 0.818 65 L CB 1.915 44.305 42.059 0.551 0.000 1.259 65 L HN 0.078 nan 8.230 nan 0.000 0.418 66 Y N 3.060 123.553 120.300 0.322 0.000 2.447 66 Y HA 0.340 4.889 4.550 -0.000 0.000 0.325 66 Y C -0.229 175.865 175.900 0.322 0.000 0.976 66 Y CA -1.552 56.731 58.100 0.305 0.000 1.280 66 Y CB 0.920 39.471 38.460 0.151 0.000 1.104 66 Y HN 0.241 nan 8.280 nan 0.000 0.486 67 F N 2.203 122.356 119.950 0.339 0.000 2.413 67 F HA 0.365 4.891 4.527 -0.001 0.000 0.359 67 F C 0.297 176.208 175.800 0.184 0.000 1.122 67 F CA -0.670 57.491 58.000 0.268 0.000 1.160 67 F CB 0.579 39.789 39.000 0.350 0.000 1.146 67 F HN 0.313 nan 8.300 nan 0.000 0.514 68 C N 5.762 125.183 119.300 0.202 0.000 2.379 68 C HA 0.668 5.128 4.460 -0.001 0.000 0.323 68 C C 0.090 175.066 174.990 -0.023 0.000 1.262 68 C CA -1.045 58.038 59.018 0.109 0.000 1.581 68 C CB 0.490 28.285 27.740 0.093 0.000 2.221 68 C HN 0.589 nan 8.230 nan 0.000 0.497 69 I N 3.160 123.681 120.570 -0.082 0.000 2.410 69 I HA 0.294 4.463 4.170 -0.001 0.000 0.286 69 I C 0.067 175.969 176.117 -0.358 0.000 1.009 69 I CA -0.120 61.041 61.300 -0.233 0.000 1.111 69 I CB 1.059 38.966 38.000 -0.156 0.000 1.262 69 I HN 0.625 nan 8.210 nan 0.000 0.443 70 C N 8.774 127.648 119.300 -0.710 0.000 2.369 70 C HA 0.825 5.284 4.460 -0.001 0.000 0.358 70 C C 0.301 174.925 174.990 -0.611 0.000 1.274 70 C CA -0.026 58.548 59.018 -0.740 0.000 1.935 70 C CB -0.260 26.787 27.740 -1.156 0.000 2.431 70 C HN 0.691 nan 8.230 nan 0.000 0.545 71 V N 2.881 122.536 119.914 -0.432 0.000 3.202 71 V HA 0.629 4.749 4.120 -0.001 0.000 0.306 71 V C -0.343 175.572 176.094 -0.299 0.000 1.283 71 V CA -0.742 61.301 62.300 -0.428 0.000 1.065 71 V CB 0.959 32.470 31.823 -0.520 0.000 1.079 71 V HN 0.777 nan 8.190 nan 0.000 0.448 72 D N -0.134 120.112 120.400 -0.257 0.000 2.273 72 D HA 0.324 4.963 4.640 -0.001 0.000 0.247 72 D C 1.280 177.582 176.300 0.004 0.000 1.313 72 D CA 0.945 54.915 54.000 -0.049 0.000 0.974 72 D CB 0.569 41.341 40.800 -0.046 0.000 1.157 72 D HN 0.654 nan 8.370 nan 0.000 0.533 73 V N -1.013 118.939 119.914 0.062 0.000 2.581 73 V HA -0.031 4.088 4.120 -0.001 0.000 0.240 73 V C 1.454 177.539 176.094 -0.016 0.000 1.054 73 V CA 0.605 62.929 62.300 0.041 0.000 1.076 73 V CB -0.866 31.001 31.823 0.073 0.000 0.748 73 V HN 0.452 nan 8.190 nan 0.000 0.474 74 N N 0.570 119.261 118.700 -0.015 0.000 2.626 74 N HA -0.058 4.681 4.740 -0.001 0.000 0.193 74 N C 0.091 175.565 175.510 -0.059 0.000 1.213 74 N CA 0.558 53.591 53.050 -0.029 0.000 0.914 74 N CB -0.888 37.592 38.487 -0.012 0.000 0.994 74 N HN 0.515 nan 8.380 nan 0.000 0.447 75 D N 0.577 120.914 120.400 -0.106 0.000 2.340 75 D HA 0.084 4.724 4.640 -0.001 0.000 0.251 75 D C -0.388 175.823 176.300 -0.148 0.000 1.080 75 D CA -0.396 53.501 54.000 -0.172 0.000 0.971 75 D CB 0.637 41.216 40.800 -0.367 0.000 1.137 75 D HN -0.013 nan 8.370 nan 0.000 0.475 76 N N 2.182 120.833 118.700 -0.081 0.000 2.968 76 N HA -0.002 4.738 4.740 -0.001 0.000 0.271 76 N C 0.802 176.355 175.510 0.072 0.000 1.174 76 N CA -0.075 52.987 53.050 0.019 0.000 1.096 76 N CB -0.174 38.372 38.487 0.098 0.000 1.403 76 N HN 0.302 nan 8.380 nan 0.000 0.522 77 N N 2.163 120.836 118.700 -0.046 0.000 2.155 77 N HA -0.296 4.443 4.740 -0.001 0.000 0.183 77 N C 1.602 177.317 175.510 0.341 0.000 0.905 77 N CA 1.716 54.787 53.050 0.036 0.000 0.890 77 N CB -0.302 37.780 38.487 -0.674 0.000 1.046 77 N HN 0.464 nan 8.380 nan 0.000 0.818 78 L N 1.145 122.481 121.223 0.188 0.000 1.963 78 L HA -0.270 4.069 4.340 -0.001 0.000 0.220 78 L C 2.727 179.714 176.870 0.196 0.000 1.076 78 L CA 1.639 56.624 54.840 0.242 0.000 0.772 78 L CB -0.859 41.269 42.059 0.115 0.000 0.892 78 L HN 0.260 nan 8.230 nan 0.000 0.435 79 A N -0.402 122.510 122.820 0.154 0.000 1.916 79 A HA -0.342 3.977 4.320 -0.001 0.000 0.224 79 A C 2.038 179.704 177.584 0.136 0.000 1.366 79 A CA 2.721 54.840 52.037 0.136 0.000 0.692 79 A CB -1.419 17.684 19.000 0.173 0.000 0.841 79 A HN 0.471 nan 8.150 nan 0.000 0.480 80 Y N -1.366 118.971 120.300 0.062 0.000 2.242 80 Y HA -0.076 4.473 4.550 -0.001 0.000 0.291 80 Y C 2.259 178.197 175.900 0.063 0.000 1.137 80 Y CA 1.105 59.232 58.100 0.045 0.000 1.181 80 Y CB -0.649 37.810 38.460 -0.003 0.000 0.989 80 Y HN 0.328 nan 8.280 nan 0.000 0.527 81 L N 0.417 121.765 121.223 0.208 0.000 2.013 81 L HA -0.227 4.112 4.340 -0.001 0.000 0.212 81 L C 2.068 178.998 176.870 0.100 0.000 1.073 81 L CA 1.932 56.824 54.840 0.087 0.000 0.753 81 L CB -0.786 41.283 42.059 0.017 0.000 0.890 81 L HN 0.050 nan 8.230 nan 0.000 0.432 82 E N -0.265 119.990 120.200 0.091 0.000 2.110 82 E HA -0.155 4.194 4.350 -0.001 0.000 0.193 82 E C 2.210 178.877 176.600 0.111 0.000 0.988 82 E CA 1.307 57.757 56.400 0.083 0.000 0.804 82 E CB -0.686 29.037 29.700 0.039 0.000 0.745 82 E HN 0.586 nan 8.360 nan 0.000 0.458 83 A N 0.966 123.825 122.820 0.065 0.000 1.859 83 A HA -0.254 4.066 4.320 -0.001 0.000 0.217 83 A C 2.337 180.053 177.584 0.221 0.000 1.198 83 A CA 1.806 53.896 52.037 0.089 0.000 0.629 83 A CB -1.008 17.963 19.000 -0.049 0.000 0.830 83 A HN 0.263 nan 8.150 nan 0.000 0.446 84 I N -1.461 119.239 120.570 0.217 0.000 2.091 84 I HA -0.416 3.754 4.170 -0.001 0.000 0.240 84 I C 2.559 178.872 176.117 0.328 0.000 1.046 84 I CA 2.431 63.912 61.300 0.301 0.000 1.306 84 I CB -0.529 37.631 38.000 0.266 0.000 1.018 84 I HN 0.684 nan 8.210 nan 0.000 0.404 85 H N 0.483 119.657 119.070 0.173 0.000 2.326 85 H HA -0.215 4.340 4.556 -0.001 0.000 0.301 85 H C 2.072 177.441 175.328 0.068 0.000 1.081 85 H CA 2.225 58.349 56.048 0.127 0.000 1.334 85 H CB -0.096 29.739 29.762 0.122 0.000 1.385 85 H HN 0.345 nan 8.280 nan 0.000 0.504 86 N N -0.260 118.619 118.700 0.298 0.000 2.021 86 N HA -0.304 4.436 4.740 -0.001 0.000 0.198 86 N C 1.905 177.479 175.510 0.106 0.000 1.041 86 N CA 2.032 55.190 53.050 0.180 0.000 0.862 86 N CB -0.663 37.899 38.487 0.125 0.000 1.048 86 N HN 0.411 nan 8.380 nan 0.000 0.427 87 F N 0.974 120.918 119.950 -0.010 0.000 2.045 87 F HA -0.276 4.251 4.527 -0.001 0.000 0.297 87 F C 2.147 177.892 175.800 -0.093 0.000 1.114 87 F CA 2.057 60.029 58.000 -0.047 0.000 1.207 87 F CB -0.808 38.209 39.000 0.029 0.000 0.964 87 F HN 0.002 nan 8.300 nan 0.000 0.486 88 V N 0.467 120.310 119.914 -0.118 0.000 2.370 88 V HA -0.374 3.745 4.120 -0.001 0.000 0.252 88 V C 2.335 178.131 176.094 -0.498 0.000 1.068 88 V CA 2.409 64.386 62.300 -0.538 0.000 1.061 88 V CB -0.864 30.362 31.823 -0.996 0.000 0.656 88 V HN 0.471 nan 8.190 nan 0.000 0.455 89 E N -0.439 119.547 120.200 -0.358 0.000 2.047 89 E HA -0.155 4.195 4.350 -0.001 0.000 0.191 89 E C 2.317 178.816 176.600 -0.169 0.000 0.987 89 E CA 1.348 57.611 56.400 -0.228 0.000 0.799 89 E CB -0.179 29.469 29.700 -0.086 0.000 0.752 89 E HN 0.432 nan 8.360 nan 0.000 0.449 90 V N 1.829 121.634 119.914 -0.182 0.000 2.324 90 V HA -0.284 3.836 4.120 -0.001 0.000 0.250 90 V C 2.280 178.280 176.094 -0.157 0.000 1.060 90 V CA 1.341 63.539 62.300 -0.169 0.000 1.042 90 V CB -0.364 31.337 31.823 -0.203 0.000 0.650 90 V HN 0.346 nan 8.190 nan 0.000 0.450 91 L N -0.094 120.961 121.223 -0.280 0.000 2.141 91 L HA -0.136 4.204 4.340 -0.001 0.000 0.209 91 L C 2.268 179.175 176.870 0.062 0.000 1.094 91 L CA 1.797 56.594 54.840 -0.072 0.000 0.763 91 L CB -1.732 40.212 42.059 -0.192 0.000 0.908 91 L HN 0.424 nan 8.230 nan 0.000 0.437 92 N N -0.142 118.514 118.700 -0.074 0.000 2.244 92 N HA -0.163 4.576 4.740 -0.001 0.000 0.183 92 N C 1.728 177.280 175.510 0.070 0.000 1.016 92 N CA 0.741 53.775 53.050 -0.026 0.000 0.866 92 N CB 0.183 38.609 38.487 -0.101 0.000 0.980 92 N HN 0.208 nan 8.380 nan 0.000 0.430 93 E N -0.024 120.213 120.200 0.063 0.000 1.998 93 E HA -0.189 4.160 4.350 -0.001 0.000 0.196 93 E C 1.581 178.270 176.600 0.148 0.000 1.003 93 E CA 0.818 57.276 56.400 0.097 0.000 0.829 93 E CB -0.979 28.745 29.700 0.040 0.000 0.777 93 E HN 0.333 nan 8.360 nan 0.000 0.460 94 Y N 0.662 120.950 120.300 -0.020 0.000 1.967 94 Y HA -0.281 4.269 4.550 -0.001 0.000 0.255 94 Y C 2.082 177.935 175.900 -0.077 0.000 1.197 94 Y CA 1.857 59.912 58.100 -0.076 0.000 1.088 94 Y CB -0.845 37.570 38.460 -0.074 0.000 0.917 94 Y HN 0.026 nan 8.280 nan 0.000 0.497 95 F N -0.235 119.707 119.950 -0.013 0.000 2.725 95 F HA 0.087 4.614 4.527 -0.001 0.000 0.303 95 F C 1.469 177.261 175.800 -0.013 0.000 1.167 95 F CA 1.017 58.961 58.000 -0.095 0.000 1.403 95 F CB -1.245 37.730 39.000 -0.042 0.000 1.077 95 F HN 0.335 nan 8.300 nan 0.000 0.537 96 H N 1.240 120.330 119.070 0.034 0.000 2.853 96 H HA -0.321 4.234 4.556 -0.001 0.000 0.306 96 H C -0.027 175.308 175.328 0.013 0.000 1.055 96 H CA 1.086 57.134 56.048 0.001 0.000 1.179 96 H CB -0.673 29.063 29.762 -0.043 0.000 1.352 96 H HN 0.490 nan 8.280 nan 0.000 0.361 97 N N -0.179 118.535 118.700 0.022 0.000 5.235 97 N HA -0.081 4.658 4.740 -0.001 0.000 0.135 97 N C -1.505 174.002 175.510 -0.005 0.000 1.242 97 N CA 0.377 53.397 53.050 -0.050 0.000 1.148 97 N CB -0.273 38.139 38.487 -0.125 0.000 1.617 97 N HN 0.059 nan 8.380 nan 0.000 0.953 98 V N 3.233 123.132 119.914 -0.025 0.000 2.465 98 V HA 0.673 4.793 4.120 -0.001 0.000 0.279 98 V C 0.668 176.692 176.094 -0.116 0.000 1.045 98 V CA -0.080 62.161 62.300 -0.098 0.000 0.938 98 V CB 0.612 32.349 31.823 -0.142 0.000 0.986 98 V HN 0.664 nan 8.190 nan 0.000 0.467 99 C N 3.574 122.798 119.300 -0.127 0.000 3.044 99 C HA 0.647 5.107 4.460 -0.001 0.000 0.315 99 C C 1.464 176.410 174.990 -0.073 0.000 1.320 99 C CA -0.016 58.963 59.018 -0.065 0.000 1.582 99 C CB 1.597 29.316 27.740 -0.035 0.000 2.039 99 C HN 1.010 nan 8.230 nan 0.000 0.466 100 E N 0.769 120.974 120.200 0.008 0.000 2.153 100 E HA -0.147 4.203 4.350 -0.001 0.000 0.194 100 E C 1.427 178.058 176.600 0.053 0.000 0.988 100 E CA 1.152 57.578 56.400 0.043 0.000 0.811 100 E CB -0.188 29.567 29.700 0.091 0.000 0.746 100 E HN 0.759 nan 8.360 nan 0.000 0.466 101 L N 1.153 122.414 121.223 0.064 0.000 2.191 101 L HA -0.173 4.167 4.340 -0.001 0.000 0.212 101 L C 1.837 178.806 176.870 0.166 0.000 1.103 101 L CA 1.240 56.175 54.840 0.158 0.000 0.769 101 L CB -0.480 41.614 42.059 0.060 0.000 0.908 101 L HN 0.247 nan 8.230 nan 0.000 0.438 102 D N 0.324 120.703 120.400 -0.034 0.000 2.084 102 D HA -0.178 4.461 4.640 -0.001 0.000 0.194 102 D C 2.259 178.485 176.300 -0.123 0.000 0.990 102 D CA 1.369 55.263 54.000 -0.176 0.000 0.826 102 D CB -0.208 40.165 40.800 -0.711 0.000 0.971 102 D HN 0.322 nan 8.370 nan 0.000 0.453 103 L N 0.372 121.504 121.223 -0.151 0.000 2.156 103 L HA -0.089 4.250 4.340 -0.001 0.000 0.208 103 L C 2.569 179.607 176.870 0.280 0.000 1.095 103 L CA 0.409 55.298 54.840 0.081 0.000 0.770 103 L CB -0.699 41.406 42.059 0.077 0.000 0.914 103 L HN -0.125 nan 8.230 nan 0.000 0.439 104 V N -0.035 120.036 119.914 0.262 0.000 2.214 104 V HA -0.294 3.826 4.120 -0.001 0.000 0.245 104 V C 2.258 178.581 176.094 0.383 0.000 1.047 104 V CA 2.080 64.555 62.300 0.291 0.000 0.998 104 V CB -0.742 31.235 31.823 0.256 0.000 0.633 104 V HN 0.207 nan 8.190 nan 0.000 0.446 105 F N 0.746 120.831 119.950 0.225 0.000 2.494 105 F HA -0.052 4.474 4.527 -0.001 0.000 0.298 105 F C 1.495 177.480 175.800 0.308 0.000 1.106 105 F CA 1.105 59.247 58.000 0.236 0.000 1.452 105 F CB -0.293 38.813 39.000 0.177 0.000 1.085 105 F HN 0.308 nan 8.300 nan 0.000 0.569 106 N N -0.537 118.477 118.700 0.523 0.000 2.588 106 N HA 0.049 4.788 4.740 -0.001 0.000 0.298 106 N C 0.904 176.647 175.510 0.389 0.000 1.718 106 N CA 0.048 53.379 53.050 0.468 0.000 0.888 106 N CB -0.090 38.714 38.487 0.528 0.000 1.389 106 N HN 0.216 nan 8.380 nan 0.000 0.491 107 F N 0.782 121.011 119.950 0.466 0.000 2.216 107 F HA -0.159 4.367 4.527 -0.001 0.000 0.300 107 F C 2.191 178.218 175.800 0.379 0.000 1.085 107 F CA 0.639 58.846 58.000 0.344 0.000 1.326 107 F CB -0.991 38.106 39.000 0.162 0.000 1.027 107 F HN 0.129 nan 8.300 nan 0.000 0.497 108 Y N 0.413 120.381 120.300 -0.553 0.000 2.242 108 Y HA 0.036 4.585 4.550 -0.001 0.000 0.291 108 Y C 2.204 178.127 175.900 0.038 0.000 1.137 108 Y CA 0.723 58.658 58.100 -0.274 0.000 1.181 108 Y CB -0.966 37.199 38.460 -0.492 0.000 0.989 108 Y HN -0.016 nan 8.280 nan 0.000 0.527 109 K N 1.261 121.431 120.400 -0.384 0.000 1.987 109 K HA -0.177 4.142 4.320 -0.001 0.000 0.216 109 K C 2.145 178.786 176.600 0.070 0.000 1.051 109 K CA 1.818 57.999 56.287 -0.176 0.000 0.942 109 K CB -0.819 31.638 32.500 -0.071 0.000 0.722 109 K HN 0.162 nan 8.250 nan 0.000 0.444 110 V N 1.019 121.081 119.914 0.245 0.000 2.233 110 V HA -0.348 3.771 4.120 -0.001 0.000 0.256 110 V C 2.224 178.550 176.094 0.387 0.000 1.069 110 V CA 2.147 64.661 62.300 0.357 0.000 1.054 110 V CB -0.609 31.481 31.823 0.446 0.000 0.664 110 V HN 0.258 nan 8.190 nan 0.000 0.453 111 Y N 0.102 120.535 120.300 0.221 0.000 2.081 111 Y HA -0.268 4.281 4.550 -0.001 0.000 0.280 111 Y C 2.891 178.873 175.900 0.137 0.000 1.163 111 Y CA 2.185 60.401 58.100 0.193 0.000 1.135 111 Y CB -1.261 37.335 38.460 0.226 0.000 0.970 111 Y HN 0.211 nan 8.280 nan 0.000 0.498 112 T N -0.802 113.905 114.554 0.255 0.000 3.007 112 T HA -0.077 4.273 4.350 -0.001 0.000 0.270 112 T C 1.943 176.679 174.700 0.059 0.000 1.107 112 T CA 0.918 63.096 62.100 0.129 0.000 1.118 112 T CB -0.421 68.493 68.868 0.076 0.000 0.889 112 T HN 0.091 nan 8.240 nan 0.000 0.506 113 V N 0.022 119.969 119.914 0.055 0.000 2.446 113 V HA -0.006 4.113 4.120 -0.001 0.000 0.244 113 V C 2.501 178.675 176.094 0.133 0.000 1.039 113 V CA 0.787 63.092 62.300 0.009 0.000 1.045 113 V CB -0.364 31.397 31.823 -0.103 0.000 0.681 113 V HN 0.262 nan 8.190 nan 0.000 0.459 114 V N 0.698 120.774 119.914 0.270 0.000 2.252 114 V HA -0.318 3.801 4.120 -0.001 0.000 0.249 114 V C 2.375 178.519 176.094 0.084 0.000 1.056 114 V CA 2.556 64.964 62.300 0.179 0.000 1.022 114 V CB -0.616 31.289 31.823 0.138 0.000 0.641 114 V HN 0.605 nan 8.190 nan 0.000 0.445 115 D N -0.561 119.904 120.400 0.109 0.000 2.133 115 D HA -0.231 4.408 4.640 -0.001 0.000 0.192 115 D C 2.140 178.475 176.300 0.058 0.000 1.001 115 D CA 1.716 55.779 54.000 0.105 0.000 0.844 115 D CB -0.310 40.553 40.800 0.105 0.000 0.944 115 D HN 0.513 nan 8.370 nan 0.000 0.447 116 E N 0.605 120.816 120.200 0.018 0.000 2.085 116 E HA -0.151 4.199 4.350 -0.001 0.000 0.194 116 E C 1.743 178.304 176.600 -0.065 0.000 0.994 116 E CA 1.125 57.512 56.400 -0.022 0.000 0.801 116 E CB -0.180 29.491 29.700 -0.049 0.000 0.743 116 E HN 0.484 nan 8.360 nan 0.000 0.453 117 M N -1.744 117.761 119.600 -0.158 0.000 2.576 117 M HA 0.386 4.866 4.480 -0.001 0.000 0.322 117 M C -0.940 174.971 176.300 -0.649 0.000 1.184 117 M CA -0.078 55.018 55.300 -0.339 0.000 0.967 117 M CB 0.422 32.814 32.600 -0.347 0.000 1.372 117 M HN -0.186 nan 8.290 nan 0.000 0.509 118 F N 1.240 121.210 119.950 0.033 0.000 2.605 118 F HA 0.684 5.211 4.527 -0.001 0.000 0.320 118 F C -1.292 174.581 175.800 0.122 0.000 1.159 118 F CA -1.108 56.908 58.000 0.026 0.000 0.999 118 F CB 2.087 41.092 39.000 0.009 0.000 1.258 118 F HN -0.027 nan 8.300 nan 0.000 0.464 119 L N 2.650 124.053 121.223 0.300 0.000 2.513 119 L HA 0.783 5.122 4.340 -0.001 0.000 0.261 119 L C 0.250 177.262 176.870 0.236 0.000 0.945 119 L CA 0.029 55.039 54.840 0.283 0.000 0.848 119 L CB 2.091 44.257 42.059 0.180 0.000 1.334 119 L HN 0.859 nan 8.230 nan 0.000 0.407 120 A N 3.214 126.230 122.820 0.327 0.000 3.132 120 A HA 0.110 4.429 4.320 -0.001 0.000 0.266 120 A C 1.431 179.146 177.584 0.217 0.000 1.216 120 A CA 1.667 53.869 52.037 0.275 0.000 0.985 120 A CB -2.346 16.750 19.000 0.160 0.000 1.102 120 A HN 2.596 nan 8.150 nan 0.000 0.833 121 G N -2.548 106.253 108.800 0.002 0.000 2.141 121 G HA2 0.021 3.980 3.960 -0.001 0.000 0.195 121 G HA3 0.021 3.980 3.960 -0.001 0.000 0.195 121 G C -0.378 174.367 174.900 -0.259 0.000 1.012 121 G CA 0.773 45.578 45.100 -0.491 0.000 0.696 121 G HN 1.164 nan 8.290 nan 0.000 0.508 122 E N -0.951 119.184 120.200 -0.109 0.000 2.431 122 E HA 0.538 4.887 4.350 -0.001 0.000 0.268 122 E C -0.134 176.513 176.600 0.079 0.000 0.953 122 E CA -1.026 55.375 56.400 0.001 0.000 0.810 122 E CB 1.757 31.483 29.700 0.043 0.000 1.369 122 E HN 0.155 nan 8.360 nan 0.000 0.440 123 I N 2.063 122.684 120.570 0.085 0.000 2.352 123 I HA 0.112 4.282 4.170 -0.001 0.000 0.290 123 I C 1.696 177.860 176.117 0.078 0.000 1.036 123 I CA 0.208 61.584 61.300 0.127 0.000 1.336 123 I CB 0.742 38.752 38.000 0.017 0.000 1.407 123 I HN 0.290 nan 8.210 nan 0.000 0.497 124 R N 3.432 123.965 120.500 0.056 0.000 2.051 124 R HA 0.101 4.440 4.340 -0.001 0.000 0.218 124 R C -0.047 176.246 176.300 -0.013 0.000 1.188 124 R CA 0.759 56.871 56.100 0.020 0.000 0.992 124 R CB 0.397 30.704 30.300 0.011 0.000 0.883 124 R HN 0.487 nan 8.270 nan 0.000 0.444 125 E N -0.464 119.703 120.200 -0.054 0.000 2.263 125 E HA 0.107 4.456 4.350 -0.001 0.000 0.268 125 E C -0.145 176.419 176.600 -0.060 0.000 0.884 125 E CA -0.196 56.174 56.400 -0.050 0.000 0.766 125 E CB 1.885 31.555 29.700 -0.051 0.000 1.196 125 E HN 0.227 nan 8.360 nan 0.000 0.416 126 T N 0.068 114.601 114.554 -0.035 0.000 3.044 126 T HA 0.075 4.425 4.350 -0.001 0.000 0.255 126 T C 1.057 175.744 174.700 -0.020 0.000 1.073 126 T CA 0.360 62.445 62.100 -0.024 0.000 1.125 126 T CB -0.000 68.860 68.868 -0.012 0.000 0.908 126 T HN 0.262 nan 8.240 nan 0.000 0.480 127 S N 1.901 117.587 115.700 -0.023 0.000 2.506 127 S HA 0.027 4.496 4.470 -0.001 0.000 0.291 127 S C 1.513 176.096 174.600 -0.027 0.000 1.230 127 S CA -0.550 57.638 58.200 -0.020 0.000 1.107 127 S CB 0.276 63.464 63.200 -0.020 0.000 0.942 127 S HN 0.409 nan 8.310 nan 0.000 0.502 128 Q N 3.725 123.513 119.800 -0.021 0.000 2.045 128 Q HA -0.134 4.206 4.340 -0.001 0.000 0.206 128 Q C 1.978 177.959 176.000 -0.032 0.000 0.991 128 Q CA 2.234 58.021 55.803 -0.027 0.000 0.851 128 Q CB -1.189 27.540 28.738 -0.015 0.000 0.911 128 Q HN 0.826 nan 8.270 nan 0.000 0.418 129 T N 1.765 116.304 114.554 -0.024 0.000 2.413 129 T HA -0.204 4.146 4.350 -0.001 0.000 0.244 129 T C 1.824 176.506 174.700 -0.031 0.000 1.300 129 T CA 1.825 63.910 62.100 -0.025 0.000 1.251 129 T CB -0.348 68.508 68.868 -0.019 0.000 0.865 129 T HN 0.261 nan 8.240 nan 0.000 0.395 130 K N 0.368 120.751 120.400 -0.028 0.000 2.107 130 K HA -0.153 4.167 4.320 -0.001 0.000 0.211 130 K C 2.221 178.798 176.600 -0.039 0.000 1.049 130 K CA 1.286 57.556 56.287 -0.029 0.000 0.927 130 K CB -0.850 31.636 32.500 -0.023 0.000 0.714 130 K HN 0.097 nan 8.250 nan 0.000 0.452 131 V N 1.493 121.378 119.914 -0.049 0.000 2.214 131 V HA -0.304 3.815 4.120 -0.001 0.000 0.247 131 V C 2.211 178.259 176.094 -0.077 0.000 1.051 131 V CA 2.032 64.290 62.300 -0.070 0.000 1.003 131 V CB -0.413 31.358 31.823 -0.085 0.000 0.635 131 V HN 0.295 nan 8.190 nan 0.000 0.447 132 L N -0.573 120.611 121.223 -0.066 0.000 2.127 132 L HA -0.222 4.118 4.340 -0.001 0.000 0.211 132 L C 2.414 179.262 176.870 -0.037 0.000 1.089 132 L CA 1.726 56.534 54.840 -0.053 0.000 0.757 132 L CB -0.525 41.515 42.059 -0.032 0.000 0.899 132 L HN 0.357 nan 8.230 nan 0.000 0.434 133 K N 0.024 120.403 120.400 -0.035 0.000 1.975 133 K HA -0.300 4.020 4.320 -0.001 0.000 0.224 133 K C 2.139 178.719 176.600 -0.032 0.000 1.038 133 K CA 1.886 58.155 56.287 -0.029 0.000 1.009 133 K CB -0.260 32.225 32.500 -0.025 0.000 0.750 133 K HN -0.046 nan 8.250 nan 0.000 0.445 134 Q N 0.851 120.630 119.800 -0.034 0.000 2.156 134 Q HA -0.221 4.119 4.340 -0.001 0.000 0.211 134 Q C 1.988 177.963 176.000 -0.042 0.000 0.995 134 Q CA 2.040 57.824 55.803 -0.033 0.000 0.877 134 Q CB -0.519 28.200 28.738 -0.031 0.000 0.920 134 Q HN 0.517 nan 8.270 nan 0.000 0.416 135 L N -0.688 120.495 121.223 -0.067 0.000 1.978 135 L HA -0.283 4.057 4.340 -0.001 0.000 0.218 135 L C 2.142 178.990 176.870 -0.037 0.000 1.075 135 L CA 1.963 56.742 54.840 -0.101 0.000 0.767 135 L CB -0.354 41.595 42.059 -0.184 0.000 0.890 135 L HN 0.397 nan 8.230 nan 0.000 0.434 136 L N -1.398 119.821 121.223 -0.006 0.000 2.095 136 L HA -0.199 4.140 4.340 -0.001 0.000 0.204 136 L C 2.530 179.397 176.870 -0.005 0.000 1.080 136 L CA 0.872 55.722 54.840 0.017 0.000 0.759 136 L CB -0.206 41.863 42.059 0.017 0.000 0.914 136 L HN 0.376 nan 8.230 nan 0.000 0.439 137 M N -0.435 119.157 119.600 -0.014 0.000 2.460 137 M HA -0.132 4.348 4.480 -0.001 0.000 0.263 137 M C 1.235 177.527 176.300 -0.012 0.000 1.071 137 M CA 1.406 56.697 55.300 -0.015 0.000 1.096 137 M CB 0.234 32.824 32.600 -0.016 0.000 1.408 137 M HN 0.242 nan 8.290 nan 0.000 0.463 138 L N -1.527 119.688 121.223 -0.013 0.000 2.858 138 L HA 0.095 4.435 4.340 -0.001 0.000 0.251 138 L C 1.927 178.792 176.870 -0.008 0.000 1.149 138 L CA -0.331 54.503 54.840 -0.010 0.000 0.955 138 L CB -0.041 42.012 42.059 -0.010 0.000 1.289 138 L HN 0.116 nan 8.230 nan 0.000 0.542 139 Q N 0.607 120.405 119.800 -0.004 0.000 2.083 139 Q HA -0.119 4.220 4.340 -0.001 0.000 0.198 139 Q C 2.321 178.318 176.000 -0.006 0.000 0.969 139 Q CA 1.596 57.402 55.803 0.005 0.000 0.838 139 Q CB -0.077 28.686 28.738 0.041 0.000 0.900 139 Q HN 0.625 nan 8.270 nan 0.000 0.436 140 S N 0.394 116.087 115.700 -0.011 0.000 2.412 140 S HA -0.255 4.214 4.470 -0.001 0.000 0.311 140 S C 1.014 175.606 174.600 -0.013 0.000 1.182 140 S CA 1.364 59.554 58.200 -0.016 0.000 1.365 140 S CB -0.896 62.296 63.200 -0.013 0.000 1.295 140 S HN 0.352 nan 8.310 nan 0.000 0.463 141 L N 1.552 122.771 121.223 -0.007 0.000 2.334 141 L HA 0.535 4.875 4.340 -0.001 0.000 0.276 141 L C 0.455 177.326 176.870 0.002 0.000 1.014 141 L CA -0.674 54.163 54.840 -0.004 0.000 0.815 141 L CB 1.738 43.796 42.059 -0.002 0.000 1.268 141 L HN 0.525 nan 8.230 nan 0.000 0.428 142 E N 0.000 120.203 120.200 0.005 0.000 2.725 142 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 142 E CA 0.000 56.408 56.400 0.013 0.000 0.976 142 E CB 0.000 29.710 29.700 0.017 0.000 0.812 142 E HN 0.000 nan 8.360 nan 0.000 0.440