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 2p6t_1_E DATA FIRST_RESID 5 DATA SEQUENCE TLDKTDIKIL QVLQENGRLT NVELSERVAL SPSPCLRRLK QLEDAGIVRQ DATA SEQUENCE YAALLSPESV NLGLQAFIRV SIRKAKDARE DFAASVRKWP EVLSCFALTG DATA SEQUENCE ETDYLLQAFF TDXNAFSHFV LDTLLSHHGV QDAQSSFVLK EIKHTTSLPL DATA SEQUENCE NHLL 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.704 174.700 0.006 0.000 1.109 5 T CA 0.000 62.102 62.100 0.003 0.000 1.349 5 T CB 0.000 68.869 68.868 0.002 0.000 0.612 6 L N 4.758 125.986 121.223 0.008 0.000 2.379 6 L HA 0.816 5.156 4.340 0.000 0.000 0.269 6 L C 0.548 177.426 176.870 0.012 0.000 1.084 6 L CA -0.286 54.561 54.840 0.012 0.000 0.802 6 L CB 1.156 43.226 42.059 0.018 0.000 1.175 6 L HN 0.826 nan 8.230 nan 0.000 0.448 7 D N -1.534 118.874 120.400 0.013 0.000 2.585 7 D HA 0.403 5.044 4.640 0.000 0.000 0.254 7 D C 0.335 176.643 176.300 0.014 0.000 1.067 7 D CA -0.853 53.154 54.000 0.012 0.000 1.090 7 D CB 1.102 41.908 40.800 0.010 0.000 1.408 7 D HN 0.272 nan 8.370 nan 0.000 0.554 8 K N -0.793 119.615 120.400 0.013 0.000 2.032 8 K HA -0.129 4.191 4.320 0.000 0.000 0.209 8 K C 1.818 178.426 176.600 0.012 0.000 1.048 8 K CA 2.169 58.463 56.287 0.013 0.000 0.927 8 K CB -0.419 32.087 32.500 0.011 0.000 0.712 8 K HN 0.478 nan 8.250 nan 0.000 0.441 9 T N 1.091 115.652 114.554 0.011 0.000 2.737 9 T HA -0.148 4.202 4.350 0.000 0.000 0.265 9 T C 1.390 176.098 174.700 0.014 0.000 1.038 9 T CA 1.367 63.474 62.100 0.012 0.000 1.144 9 T CB -0.400 68.475 68.868 0.011 0.000 0.866 9 T HN 0.170 nan 8.240 nan 0.000 0.434 10 D N 0.909 121.318 120.400 0.015 0.000 2.157 10 D HA -0.120 4.520 4.640 0.000 0.000 0.191 10 D C 2.052 178.363 176.300 0.018 0.000 1.004 10 D CA 0.906 54.916 54.000 0.017 0.000 0.854 10 D CB -0.232 40.578 40.800 0.016 0.000 0.936 10 D HN 0.177 nan 8.370 nan 0.000 0.446 11 I N 0.639 121.219 120.570 0.017 0.000 2.142 11 I HA -0.223 3.947 4.170 0.000 0.000 0.240 11 I C 2.323 178.448 176.117 0.013 0.000 1.078 11 I CA 0.939 62.249 61.300 0.017 0.000 1.343 11 I CB -1.060 36.951 38.000 0.019 0.000 1.046 11 I HN -0.008 nan 8.210 nan 0.000 0.405 12 K N 1.457 121.864 120.400 0.012 0.000 2.160 12 K HA -0.159 4.161 4.320 0.000 0.000 0.206 12 K C 1.901 178.509 176.600 0.013 0.000 1.047 12 K CA 1.312 57.605 56.287 0.010 0.000 0.930 12 K CB -0.532 31.973 32.500 0.009 0.000 0.720 12 K HN 0.336 nan 8.250 nan 0.000 0.450 13 I N 0.025 120.606 120.570 0.018 0.000 2.127 13 I HA -0.337 3.833 4.170 0.000 0.000 0.241 13 I C 2.134 178.269 176.117 0.029 0.000 1.075 13 I CA 1.355 62.671 61.300 0.027 0.000 1.334 13 I CB -0.329 37.691 38.000 0.034 0.000 1.040 13 I HN 0.119 nan 8.210 nan 0.000 0.405 14 L N 0.098 121.334 121.223 0.021 0.000 2.042 14 L HA -0.273 4.067 4.340 0.000 0.000 0.210 14 L C 2.763 179.636 176.870 0.006 0.000 1.076 14 L CA 1.592 56.440 54.840 0.012 0.000 0.749 14 L CB -0.638 41.423 42.059 0.003 0.000 0.893 14 L HN 0.349 nan 8.230 nan 0.000 0.432 15 Q N -0.809 118.992 119.800 0.002 0.000 2.084 15 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 15 Q C 2.310 178.313 176.000 0.004 0.000 0.978 15 Q CA 1.562 57.363 55.803 -0.004 0.000 0.844 15 Q CB -0.319 28.415 28.738 -0.007 0.000 0.898 15 Q HN 0.363 nan 8.270 nan 0.000 0.426 16 V N 1.230 121.152 119.914 0.013 0.000 2.270 16 V HA -0.246 3.874 4.120 0.000 0.000 0.245 16 V C 2.244 178.357 176.094 0.031 0.000 1.043 16 V CA 1.529 63.840 62.300 0.018 0.000 1.014 16 V CB -0.566 31.269 31.823 0.020 0.000 0.645 16 V HN 0.323 nan 8.190 nan 0.000 0.447 17 L N -0.518 120.733 121.223 0.047 0.000 2.017 17 L HA -0.244 4.096 4.340 0.000 0.000 0.208 17 L C 2.793 179.702 176.870 0.066 0.000 1.073 17 L CA 1.676 56.566 54.840 0.083 0.000 0.745 17 L CB -0.646 41.492 42.059 0.131 0.000 0.894 17 L HN 0.389 nan 8.230 nan 0.000 0.432 18 Q N -0.413 119.403 119.800 0.026 0.000 2.173 18 Q HA -0.253 4.087 4.340 0.000 0.000 0.208 18 Q C 1.954 177.960 176.000 0.010 0.000 0.989 18 Q CA 1.610 57.415 55.803 0.003 0.000 0.872 18 Q CB -0.036 28.692 28.738 -0.016 0.000 0.909 18 Q HN 0.526 nan 8.270 nan 0.000 0.420 19 E N -0.433 119.775 120.200 0.014 0.000 2.216 19 E HA 0.075 4.425 4.350 0.000 0.000 0.192 19 E C 0.423 177.036 176.600 0.022 0.000 0.973 19 E CA 0.361 56.767 56.400 0.012 0.000 0.851 19 E CB 0.307 30.011 29.700 0.006 0.000 0.804 19 E HN 0.220 nan 8.360 nan 0.000 0.477 20 N N 0.636 119.356 118.700 0.033 0.000 2.762 20 N HA 0.156 4.896 4.740 0.000 0.000 0.252 20 N C 0.383 175.929 175.510 0.059 0.000 1.269 20 N CA 0.003 53.075 53.050 0.036 0.000 0.799 20 N CB 1.481 39.982 38.487 0.023 0.000 1.173 20 N HN 0.048 nan 8.380 nan 0.000 0.516 21 G N 0.143 108.996 108.800 0.089 0.000 2.679 21 G HA2 -0.147 3.814 3.960 0.000 0.000 0.212 21 G HA3 -0.147 3.814 3.960 0.000 0.000 0.212 21 G C 1.193 176.135 174.900 0.070 0.000 1.137 21 G CA 0.211 45.413 45.100 0.169 0.000 0.787 21 G HN 0.308 nan 8.290 nan 0.000 0.534 22 R N -0.168 120.344 120.500 0.020 0.000 2.515 22 R HA 0.349 4.689 4.340 0.000 0.000 0.294 22 R C 0.179 176.457 176.300 -0.037 0.000 1.021 22 R CA -0.366 55.717 56.100 -0.028 0.000 1.081 22 R CB -0.153 30.139 30.300 -0.013 0.000 1.263 22 R HN 0.231 nan 8.270 nan 0.000 0.557 23 L N 0.693 121.900 121.223 -0.027 0.000 2.476 23 L HA 0.066 4.406 4.340 0.000 0.000 0.264 23 L C 0.968 177.813 176.870 -0.042 0.000 1.224 23 L CA 0.298 55.124 54.840 -0.023 0.000 0.821 23 L CB 0.642 42.698 42.059 -0.005 0.000 1.101 23 L HN 0.139 nan 8.230 nan 0.000 0.488 24 T N -2.867 111.669 114.554 -0.030 0.000 2.902 24 T HA 0.133 4.483 4.350 0.000 0.000 0.283 24 T C 0.829 175.513 174.700 -0.026 0.000 1.009 24 T CA -0.730 61.351 62.100 -0.033 0.000 1.051 24 T CB 1.132 69.985 68.868 -0.025 0.000 0.999 24 T HN 0.653 nan 8.240 nan 0.000 0.474 25 N N 1.323 120.006 118.700 -0.028 0.000 2.091 25 N HA -0.171 4.569 4.740 0.000 0.000 0.193 25 N C 1.772 177.275 175.510 -0.011 0.000 1.021 25 N CA 1.531 54.570 53.050 -0.019 0.000 0.862 25 N CB -0.205 38.271 38.487 -0.019 0.000 1.018 25 N HN 0.545 nan 8.380 nan 0.000 0.429 26 V N 1.309 121.216 119.914 -0.011 0.000 2.282 26 V HA -0.240 3.881 4.120 0.000 0.000 0.249 26 V C 2.024 178.115 176.094 -0.005 0.000 1.057 26 V CA 1.866 64.161 62.300 -0.007 0.000 1.032 26 V CB -0.578 31.240 31.823 -0.008 0.000 0.645 26 V HN 0.371 nan 8.190 nan 0.000 0.447 27 E N -0.323 119.873 120.200 -0.006 0.000 2.028 27 E HA -0.205 4.145 4.350 0.000 0.000 0.191 27 E C 2.123 178.723 176.600 0.000 0.000 0.988 27 E CA 1.243 57.641 56.400 -0.003 0.000 0.799 27 E CB -0.288 29.409 29.700 -0.005 0.000 0.755 27 E HN 0.387 nan 8.360 nan 0.000 0.447 28 L N 1.384 122.608 121.223 0.001 0.000 2.046 28 L HA -0.202 4.138 4.340 0.000 0.000 0.208 28 L C 2.395 179.270 176.870 0.008 0.000 1.077 28 L CA 2.244 57.088 54.840 0.007 0.000 0.747 28 L CB -0.835 41.231 42.059 0.011 0.000 0.896 28 L HN 0.140 nan 8.230 nan 0.000 0.432 29 S N -1.327 114.376 115.700 0.004 0.000 2.374 29 S HA -0.303 4.167 4.470 0.000 0.000 0.227 29 S C 1.972 176.575 174.600 0.004 0.000 1.037 29 S CA 1.494 59.697 58.200 0.005 0.000 1.024 29 S CB -0.830 62.371 63.200 0.002 0.000 0.861 29 S HN 0.665 nan 8.310 nan 0.000 0.456 30 E N 1.432 121.634 120.200 0.003 0.000 2.023 30 E HA -0.202 4.148 4.350 0.000 0.000 0.196 30 E C 2.547 179.149 176.600 0.004 0.000 1.003 30 E CA 1.196 57.598 56.400 0.003 0.000 0.809 30 E CB -0.128 29.573 29.700 0.001 0.000 0.755 30 E HN 0.566 nan 8.360 nan 0.000 0.449 31 R N 0.177 120.680 120.500 0.005 0.000 2.070 31 R HA -0.129 4.211 4.340 0.000 0.000 0.233 31 R C 2.555 178.859 176.300 0.007 0.000 1.137 31 R CA 1.634 57.737 56.100 0.006 0.000 0.945 31 R CB -0.873 29.431 30.300 0.007 0.000 0.845 31 R HN 0.302 nan 8.270 nan 0.000 0.430 32 V N -1.212 118.707 119.914 0.009 0.000 3.383 32 V HA 0.211 4.331 4.120 0.000 0.000 0.272 32 V C 0.965 177.063 176.094 0.008 0.000 1.181 32 V CA 0.699 63.005 62.300 0.009 0.000 1.171 32 V CB -0.889 30.942 31.823 0.013 0.000 0.800 32 V HN 0.389 nan 8.190 nan 0.000 0.515 33 A N -0.855 121.968 122.820 0.006 0.000 2.800 33 A HA -0.145 4.176 4.320 0.000 0.000 0.292 33 A C -0.077 177.510 177.584 0.005 0.000 1.474 33 A CA 1.473 53.513 52.037 0.005 0.000 0.744 33 A CB -2.265 16.738 19.000 0.005 0.000 1.044 33 A HN 0.717 nan 8.150 nan 0.000 0.489 34 L N -0.752 120.474 121.223 0.005 0.000 2.283 34 L HA 0.689 5.029 4.340 0.000 0.000 0.259 34 L C 0.726 177.599 176.870 0.004 0.000 1.027 34 L CA -0.882 53.961 54.840 0.005 0.000 0.828 34 L CB 2.183 44.247 42.059 0.007 0.000 1.380 34 L HN 0.304 nan 8.230 nan 0.000 0.425 35 S N 1.027 116.729 115.700 0.004 0.000 2.610 35 S HA 0.253 4.724 4.470 0.000 0.000 0.273 35 S C -1.754 172.847 174.600 0.003 0.000 1.274 35 S CA -1.109 57.093 58.200 0.003 0.000 1.023 35 S CB 1.373 64.574 63.200 0.002 0.000 0.962 35 S HN 0.455 nan 8.310 nan 0.000 0.523 36 P HA -0.124 nan 4.420 nan 0.000 0.214 36 P C 1.234 178.534 177.300 0.001 0.000 1.163 36 P CA 1.387 64.487 63.100 -0.000 0.000 0.889 36 P CB -0.086 31.612 31.700 -0.002 0.000 0.790 37 S N 0.691 116.392 115.700 0.001 0.000 2.353 37 S HA -0.066 4.404 4.470 0.000 0.000 0.222 37 S C -0.270 174.333 174.600 0.004 0.000 1.035 37 S CA 2.294 60.495 58.200 0.002 0.000 1.025 37 S CB -2.026 61.175 63.200 0.002 0.000 0.902 37 S HN 0.377 nan 8.310 nan 0.000 0.440 38 P HA 0.041 nan 4.420 nan 0.000 0.222 38 P C 1.782 179.088 177.300 0.009 0.000 1.153 38 P CA 0.722 63.826 63.100 0.006 0.000 0.798 38 P CB -0.327 31.376 31.700 0.006 0.000 0.796 39 C N -0.115 119.190 119.300 0.008 0.000 2.453 39 C HA -0.080 4.380 4.460 0.000 0.000 0.277 39 C C 2.595 177.593 174.990 0.013 0.000 1.262 39 C CA 0.512 59.537 59.018 0.011 0.000 1.718 39 C CB -2.001 25.744 27.740 0.009 0.000 2.031 39 C HN 0.071 nan 8.230 nan 0.000 0.480 40 L N 1.674 122.903 121.223 0.010 0.000 2.046 40 L HA -0.045 4.295 4.340 0.000 0.000 0.208 40 L C 2.835 179.713 176.870 0.015 0.000 1.077 40 L CA 2.103 56.949 54.840 0.010 0.000 0.747 40 L CB -1.273 40.788 42.059 0.003 0.000 0.896 40 L HN 0.443 nan 8.230 nan 0.000 0.432 41 R N -0.814 119.694 120.500 0.013 0.000 2.081 41 R HA -0.170 4.170 4.340 0.000 0.000 0.235 41 R C 2.377 178.688 176.300 0.019 0.000 1.131 41 R CA 1.429 57.537 56.100 0.014 0.000 0.960 41 R CB -0.065 30.241 30.300 0.011 0.000 0.856 41 R HN 0.328 nan 8.270 nan 0.000 0.436 42 R N 0.274 120.785 120.500 0.019 0.000 2.070 42 R HA -0.162 4.178 4.340 0.000 0.000 0.232 42 R C 2.373 178.692 176.300 0.031 0.000 1.138 42 R CA 1.606 57.719 56.100 0.022 0.000 0.936 42 R CB -0.723 29.589 30.300 0.020 0.000 0.839 42 R HN 0.167 nan 8.270 nan 0.000 0.429 43 L N 1.798 123.044 121.223 0.038 0.000 2.043 43 L HA -0.240 4.100 4.340 0.000 0.000 0.212 43 L C 2.140 179.051 176.870 0.069 0.000 1.075 43 L CA 1.996 56.872 54.840 0.060 0.000 0.752 43 L CB -0.607 41.490 42.059 0.063 0.000 0.891 43 L HN 0.014 nan 8.230 nan 0.000 0.432 44 K N -0.161 120.269 120.400 0.050 0.000 1.973 44 K HA -0.267 4.053 4.320 0.000 0.000 0.212 44 K C 2.257 178.882 176.600 0.041 0.000 1.047 44 K CA 2.193 58.508 56.287 0.048 0.000 0.937 44 K CB -0.812 31.706 32.500 0.031 0.000 0.721 44 K HN 0.564 nan 8.250 nan 0.000 0.440 45 Q N 0.130 119.949 119.800 0.031 0.000 2.118 45 Q HA -0.252 4.088 4.340 0.000 0.000 0.211 45 Q C 2.021 178.036 176.000 0.025 0.000 0.998 45 Q CA 2.526 58.343 55.803 0.024 0.000 0.872 45 Q CB -0.318 28.432 28.738 0.019 0.000 0.925 45 Q HN 0.459 nan 8.270 nan 0.000 0.414 46 L N 0.286 121.527 121.223 0.029 0.000 2.083 46 L HA -0.187 4.153 4.340 0.000 0.000 0.209 46 L C 2.378 179.260 176.870 0.021 0.000 1.083 46 L CA 1.700 56.554 54.840 0.024 0.000 0.752 46 L CB -0.357 41.718 42.059 0.027 0.000 0.899 46 L HN 0.246 nan 8.230 nan 0.000 0.433 47 E N -0.285 119.939 120.200 0.039 0.000 2.046 47 E HA -0.201 4.149 4.350 0.000 0.000 0.190 47 E C 1.816 178.433 176.600 0.028 0.000 0.982 47 E CA 0.985 57.409 56.400 0.040 0.000 0.800 47 E CB -0.130 29.624 29.700 0.090 0.000 0.756 47 E HN 0.421 nan 8.360 nan 0.000 0.449 48 D N 0.693 121.111 120.400 0.030 0.000 2.192 48 D HA -0.276 4.364 4.640 0.000 0.000 0.189 48 D C 1.937 178.246 176.300 0.014 0.000 1.007 48 D CA 1.742 55.754 54.000 0.021 0.000 0.859 48 D CB -0.151 40.661 40.800 0.019 0.000 0.936 48 D HN 0.177 nan 8.370 nan 0.000 0.447 49 A N -0.246 122.581 122.820 0.012 0.000 1.865 49 A HA 0.041 4.362 4.320 0.000 0.000 0.217 49 A C 2.044 179.630 177.584 0.004 0.000 1.191 49 A CA 3.067 55.108 52.037 0.007 0.000 0.623 49 A CB -0.494 18.510 19.000 0.007 0.000 0.826 49 A HN 0.463 nan 8.150 nan 0.000 0.444 50 G N -2.324 106.476 108.800 0.000 0.000 2.227 50 G HA2 -0.177 3.783 3.960 0.000 0.000 0.168 50 G HA3 -0.177 3.783 3.960 0.000 0.000 0.168 50 G C 0.832 175.722 174.900 -0.017 0.000 1.006 50 G CA 0.292 45.387 45.100 -0.008 0.000 0.684 50 G HN 0.355 nan 8.290 nan 0.000 0.489 51 I N 0.513 121.075 120.570 -0.014 0.000 2.151 51 I HA -0.105 4.065 4.170 0.000 0.000 0.243 51 I C 1.162 177.251 176.117 -0.047 0.000 1.080 51 I CA 1.415 62.704 61.300 -0.018 0.000 1.339 51 I CB -0.213 37.783 38.000 -0.008 0.000 1.039 51 I HN 0.077 nan 8.210 nan 0.000 0.409 52 V N 2.511 122.381 119.914 -0.072 0.000 2.350 52 V HA 0.147 4.268 4.120 0.000 0.000 0.276 52 V C 1.131 177.137 176.094 -0.146 0.000 1.028 52 V CA -0.412 61.792 62.300 -0.160 0.000 0.860 52 V CB 1.138 32.807 31.823 -0.255 0.000 0.990 52 V HN 0.386 nan 8.190 nan 0.000 0.453 53 R N 3.454 123.872 120.500 -0.137 0.000 2.280 53 R HA 0.322 4.662 4.340 0.000 0.000 0.195 53 R C 0.505 176.748 176.300 -0.096 0.000 0.935 53 R CA -0.003 56.046 56.100 -0.085 0.000 1.033 53 R CB 0.657 30.928 30.300 -0.047 0.000 0.964 53 R HN 0.681 nan 8.270 nan 0.000 0.489 54 Q N -0.415 119.272 119.800 -0.188 0.000 2.686 54 Q HA 0.178 4.518 4.340 0.000 0.000 0.266 54 Q C -1.986 173.845 176.000 -0.281 0.000 0.965 54 Q CA -0.757 54.962 55.803 -0.139 0.000 0.894 54 Q CB 1.142 29.852 28.738 -0.046 0.000 1.583 54 Q HN 0.202 nan 8.270 nan 0.000 0.405 55 Y N 0.472 120.774 120.300 0.004 0.000 2.331 55 Y HA 0.821 5.371 4.550 0.000 0.000 0.338 55 Y C 0.114 176.014 175.900 0.001 0.000 0.992 55 Y CA -0.226 57.875 58.100 0.002 0.000 1.121 55 Y CB 2.292 40.753 38.460 0.001 0.000 1.184 55 Y HN 0.633 nan 8.280 nan 0.000 0.469 56 A N 1.863 124.758 122.820 0.124 0.000 2.414 56 A HA 0.867 5.187 4.320 0.000 0.000 0.306 56 A C -1.061 176.556 177.584 0.056 0.000 1.054 56 A CA -0.828 51.251 52.037 0.070 0.000 0.724 56 A CB 0.863 19.885 19.000 0.036 0.000 1.267 56 A HN 0.827 nan 8.150 nan 0.000 0.418 57 A N 1.821 124.663 122.820 0.036 0.000 2.362 57 A HA 0.607 4.927 4.320 0.000 0.000 0.276 57 A C -0.372 177.217 177.584 0.009 0.000 1.153 57 A CA -0.134 51.915 52.037 0.021 0.000 0.813 57 A CB -0.300 18.706 19.000 0.010 0.000 1.081 57 A HN 0.795 nan 8.150 nan 0.000 0.507 58 L N 3.764 124.993 121.223 0.010 0.000 2.272 58 L HA 0.381 4.721 4.340 0.000 0.000 0.289 58 L C -0.202 176.660 176.870 -0.012 0.000 1.032 58 L CA -0.284 54.559 54.840 0.005 0.000 0.810 58 L CB 0.989 43.063 42.059 0.026 0.000 1.205 58 L HN 0.563 nan 8.230 nan 0.000 0.422 59 L N 1.826 123.023 121.223 -0.044 0.000 2.360 59 L HA 0.343 4.683 4.340 0.000 0.000 0.271 59 L C 0.619 177.442 176.870 -0.079 0.000 1.057 59 L CA -0.288 54.513 54.840 -0.065 0.000 0.803 59 L CB 1.947 43.949 42.059 -0.095 0.000 1.207 59 L HN 0.587 nan 8.230 nan 0.000 0.445 60 S N 3.162 118.825 115.700 -0.063 0.000 2.474 60 S HA 0.212 4.683 4.470 0.000 0.000 0.276 60 S C -1.283 173.255 174.600 -0.102 0.000 1.227 60 S CA -1.357 56.807 58.200 -0.060 0.000 1.050 60 S CB 0.906 64.090 63.200 -0.027 0.000 0.939 60 S HN 0.406 nan 8.310 nan 0.000 0.490 61 P HA -0.206 nan 4.420 nan 0.000 0.214 61 P C 1.229 178.491 177.300 -0.063 0.000 1.163 61 P CA 1.544 64.531 63.100 -0.189 0.000 0.883 61 P CB -0.055 31.541 31.700 -0.174 0.000 0.788 62 E N 0.566 120.759 120.200 -0.011 0.000 2.077 62 E HA -0.170 4.180 4.350 0.000 0.000 0.193 62 E C 2.227 178.824 176.600 -0.006 0.000 0.989 62 E CA 1.565 57.970 56.400 0.009 0.000 0.800 62 E CB -1.129 28.582 29.700 0.019 0.000 0.746 62 E HN 0.167 nan 8.360 nan 0.000 0.452 63 S N 0.973 116.663 115.700 -0.017 0.000 2.413 63 S HA -0.174 4.297 4.470 0.000 0.000 0.237 63 S C 1.750 176.337 174.600 -0.022 0.000 1.044 63 S CA 1.662 59.851 58.200 -0.018 0.000 1.024 63 S CB -0.570 62.615 63.200 -0.025 0.000 0.829 63 S HN 0.444 nan 8.310 nan 0.000 0.475 64 V N -1.661 118.234 119.914 -0.032 0.000 2.940 64 V HA 0.510 4.630 4.120 0.000 0.000 0.366 64 V C 0.654 176.737 176.094 -0.018 0.000 1.353 64 V CA 0.162 62.443 62.300 -0.033 0.000 1.232 64 V CB -0.725 31.064 31.823 -0.057 0.000 1.278 64 V HN 0.484 nan 8.190 nan 0.000 0.546 65 N N 0.353 119.051 118.700 -0.003 0.000 2.955 65 N HA -0.214 4.526 4.740 0.000 0.000 0.230 65 N C -0.122 175.410 175.510 0.035 0.000 0.891 65 N CA 1.320 54.379 53.050 0.015 0.000 1.002 65 N CB -1.353 37.142 38.487 0.015 0.000 1.063 65 N HN 0.684 nan 8.380 nan 0.000 0.601 66 L N 0.730 121.972 121.223 0.032 0.000 2.356 66 L HA 0.347 4.688 4.340 0.000 0.000 0.282 66 L C 1.754 178.702 176.870 0.131 0.000 1.132 66 L CA 0.403 55.295 54.840 0.088 0.000 0.923 66 L CB 0.621 42.712 42.059 0.053 0.000 1.278 66 L HN 0.249 nan 8.230 nan 0.000 0.436 67 G N 3.295 112.167 108.800 0.120 0.000 2.762 67 G HA2 0.069 4.029 3.960 0.000 0.000 0.209 67 G HA3 0.069 4.029 3.960 0.000 0.000 0.209 67 G C 0.143 175.108 174.900 0.108 0.000 1.134 67 G CA -0.082 45.077 45.100 0.099 0.000 0.781 67 G HN 0.310 nan 8.290 nan 0.000 0.528 68 L N 1.088 122.395 121.223 0.140 0.000 2.280 68 L HA 0.514 4.854 4.340 0.000 0.000 0.287 68 L C -0.393 176.519 176.870 0.069 0.000 1.023 68 L CA -0.798 54.115 54.840 0.122 0.000 0.819 68 L CB 1.781 43.932 42.059 0.154 0.000 1.212 68 L HN 0.148 nan 8.230 nan 0.000 0.420 69 Q N 4.628 124.341 119.800 -0.145 0.000 2.341 69 Q HA 0.798 5.139 4.340 0.000 0.000 0.268 69 Q C -1.521 174.146 176.000 -0.555 0.000 1.013 69 Q CA -0.650 54.771 55.803 -0.636 0.000 0.798 69 Q CB 1.599 29.795 28.738 -0.903 0.000 1.253 69 Q HN 0.807 nan 8.270 nan 0.000 0.457 70 A N 3.877 126.358 122.820 -0.566 0.000 2.340 70 A HA 0.752 5.072 4.320 0.000 0.000 0.331 70 A C -1.513 175.715 177.584 -0.592 0.000 1.140 70 A CA -0.558 51.112 52.037 -0.612 0.000 0.801 70 A CB 0.765 19.448 19.000 -0.528 0.000 1.234 70 A HN 0.709 nan 8.150 nan 0.000 0.469 71 F N 1.705 121.515 119.950 -0.233 0.000 2.375 71 F HA 0.514 5.041 4.527 0.000 0.000 0.361 71 F C -0.224 175.538 175.800 -0.064 0.000 1.117 71 F CA -0.509 57.436 58.000 -0.092 0.000 1.037 71 F CB 1.340 40.305 39.000 -0.059 0.000 1.192 71 F HN 0.281 nan 8.300 nan 0.000 0.452 72 I N 3.625 124.312 120.570 0.194 0.000 2.437 72 I HA 0.424 4.594 4.170 0.000 0.000 0.298 72 I C -0.037 176.199 176.117 0.199 0.000 0.984 72 I CA -0.561 60.847 61.300 0.180 0.000 1.214 72 I CB 1.309 39.441 38.000 0.220 0.000 1.365 72 I HN 0.370 nan 8.210 nan 0.000 0.469 73 R N 4.830 125.424 120.500 0.158 0.000 2.247 73 R HA 0.583 4.923 4.340 0.000 0.000 0.329 73 R C -1.206 175.176 176.300 0.137 0.000 1.014 73 R CA -0.586 55.602 56.100 0.146 0.000 0.907 73 R CB 1.176 31.537 30.300 0.101 0.000 1.146 73 R HN 0.362 nan 8.270 nan 0.000 0.499 74 V N 1.386 121.403 119.914 0.172 0.000 2.617 74 V HA 0.328 4.448 4.120 0.000 0.000 0.298 74 V C 0.214 176.361 176.094 0.088 0.000 1.048 74 V CA -0.605 61.760 62.300 0.108 0.000 0.964 74 V CB 1.847 33.737 31.823 0.111 0.000 1.004 74 V HN 0.620 nan 8.190 nan 0.000 0.466 75 S N 3.488 119.186 115.700 -0.002 0.000 2.596 75 S HA 0.594 5.064 4.470 0.000 0.000 0.318 75 S C -0.779 173.751 174.600 -0.117 0.000 1.097 75 S CA -0.455 57.749 58.200 0.006 0.000 1.080 75 S CB 0.629 63.836 63.200 0.012 0.000 0.991 75 S HN 0.522 nan 8.310 nan 0.000 0.471 76 I N 4.473 124.960 120.570 -0.138 0.000 2.581 76 I HA 0.400 4.570 4.170 0.000 0.000 0.288 76 I C 0.792 176.825 176.117 -0.140 0.000 1.047 76 I CA -0.499 60.612 61.300 -0.314 0.000 1.374 76 I CB 0.914 38.612 38.000 -0.503 0.000 1.423 76 I HN 0.708 nan 8.210 nan 0.000 0.549 77 R N 4.725 125.135 120.500 -0.150 0.000 2.734 77 R HA 0.102 4.442 4.340 0.000 0.000 0.266 77 R C -0.561 175.722 176.300 -0.028 0.000 1.044 77 R CA -0.289 55.773 56.100 -0.063 0.000 1.128 77 R CB 0.477 30.752 30.300 -0.041 0.000 1.010 77 R HN 0.349 nan 8.270 nan 0.000 0.461 78 K N 2.552 122.952 120.400 0.001 0.000 2.244 78 K HA 0.371 4.691 4.320 0.000 0.000 0.263 78 K C -0.931 175.684 176.600 0.026 0.000 1.103 78 K CA -0.172 56.126 56.287 0.018 0.000 0.966 78 K CB 1.239 33.751 32.500 0.019 0.000 1.429 78 K HN 0.613 nan 8.250 nan 0.000 0.434 79 A N 1.804 124.644 122.820 0.032 0.000 2.610 79 A HA 0.385 4.705 4.320 0.000 0.000 0.291 79 A C 0.494 178.108 177.584 0.049 0.000 1.086 79 A CA -0.663 51.400 52.037 0.043 0.000 0.677 79 A CB 1.007 20.042 19.000 0.059 0.000 1.278 79 A HN 0.258 nan 8.150 nan 0.000 0.414 80 K N 0.869 121.298 120.400 0.049 0.000 2.097 80 K HA -0.141 4.179 4.320 0.000 0.000 0.206 80 K C 1.347 177.983 176.600 0.061 0.000 1.049 80 K CA 1.989 58.305 56.287 0.049 0.000 0.933 80 K CB -0.166 32.357 32.500 0.040 0.000 0.717 80 K HN 0.888 nan 8.250 nan 0.000 0.442 81 D N 0.880 121.327 120.400 0.077 0.000 2.144 81 D HA -0.115 4.525 4.640 0.000 0.000 0.200 81 D C 1.799 178.171 176.300 0.121 0.000 0.978 81 D CA 1.202 55.268 54.000 0.110 0.000 0.833 81 D CB -0.255 40.638 40.800 0.155 0.000 0.961 81 D HN 0.031 nan 8.370 nan 0.000 0.470 82 A N 1.280 124.155 122.820 0.093 0.000 1.917 82 A HA -0.213 4.107 4.320 0.000 0.000 0.219 82 A C 2.429 180.009 177.584 -0.007 0.000 1.182 82 A CA 1.736 53.787 52.037 0.023 0.000 0.633 82 A CB -0.744 18.239 19.000 -0.029 0.000 0.819 82 A HN 0.180 nan 8.150 nan 0.000 0.448 83 R N -0.300 120.210 120.500 0.016 0.000 2.092 83 R HA -0.135 4.205 4.340 0.000 0.000 0.231 83 R C 2.251 178.584 176.300 0.054 0.000 1.119 83 R CA 1.610 57.725 56.100 0.025 0.000 0.970 83 R CB -0.188 30.168 30.300 0.093 0.000 0.864 83 R HN 0.913 nan 8.270 nan 0.000 0.440 84 E N -0.095 120.141 120.200 0.060 0.000 2.075 84 E HA -0.094 4.256 4.350 0.000 0.000 0.190 84 E C 1.066 177.691 176.600 0.042 0.000 0.969 84 E CA 0.869 57.296 56.400 0.044 0.000 0.815 84 E CB -0.201 29.525 29.700 0.044 0.000 0.776 84 E HN 0.084 nan 8.360 nan 0.000 0.457 85 D N 0.642 121.102 120.400 0.100 0.000 2.106 85 D HA -0.180 4.460 4.640 0.000 0.000 0.191 85 D C 1.532 177.934 176.300 0.170 0.000 0.997 85 D CA 1.212 55.303 54.000 0.151 0.000 0.834 85 D CB -0.338 40.628 40.800 0.277 0.000 0.956 85 D HN 0.149 nan 8.370 nan 0.000 0.448 86 F N 1.177 121.090 119.950 -0.061 0.000 2.095 86 F HA -0.194 4.333 4.527 0.000 0.000 0.298 86 F C 2.144 177.738 175.800 -0.343 0.000 1.104 86 F CA 1.591 59.359 58.000 -0.388 0.000 1.232 86 F CB -0.617 38.052 39.000 -0.551 0.000 0.987 86 F HN -0.036 nan 8.300 nan 0.000 0.475 87 A N 0.434 123.118 122.820 -0.225 0.000 1.873 87 A HA -0.154 4.166 4.320 0.000 0.000 0.218 87 A C 2.437 179.821 177.584 -0.332 0.000 1.193 87 A CA 2.308 54.181 52.037 -0.275 0.000 0.629 87 A CB -1.668 17.280 19.000 -0.086 0.000 0.826 87 A HN 0.526 nan 8.150 nan 0.000 0.447 88 A N -1.029 121.654 122.820 -0.228 0.000 1.969 88 A HA -0.004 4.317 4.320 0.000 0.000 0.218 88 A C 2.413 179.788 177.584 -0.348 0.000 1.169 88 A CA 1.956 53.864 52.037 -0.215 0.000 0.635 88 A CB -0.666 18.268 19.000 -0.110 0.000 0.810 88 A HN 0.457 nan 8.150 nan 0.000 0.445 89 S N -0.438 114.980 115.700 -0.471 0.000 2.371 89 S HA -0.095 4.376 4.470 0.000 0.000 0.224 89 S C 1.827 175.478 174.600 -1.582 0.000 1.029 89 S CA 1.342 59.049 58.200 -0.823 0.000 0.978 89 S CB -0.335 62.528 63.200 -0.561 0.000 0.833 89 S HN 0.347 nan 8.310 nan 0.000 0.466 90 V N 1.800 120.833 119.914 -1.468 0.000 2.626 90 V HA -0.080 4.040 4.120 0.000 0.000 0.252 90 V C 2.279 178.052 176.094 -0.534 0.000 1.067 90 V CA 1.410 63.043 62.300 -1.112 0.000 1.081 90 V CB -0.638 30.700 31.823 -0.809 0.000 0.686 90 V HN 0.333 nan 8.190 nan 0.000 0.468 91 R N 0.072 120.293 120.500 -0.466 0.000 2.189 91 R HA -0.033 4.307 4.340 0.000 0.000 0.218 91 R C 1.793 177.973 176.300 -0.200 0.000 1.074 91 R CA 0.818 56.764 56.100 -0.256 0.000 0.991 91 R CB -0.021 30.156 30.300 -0.205 0.000 0.883 91 R HN 0.494 nan 8.270 nan 0.000 0.457 92 K N -0.829 119.390 120.400 -0.303 0.000 2.372 92 K HA 0.050 4.370 4.320 0.000 0.000 0.200 92 K C -0.663 175.954 176.600 0.029 0.000 1.022 92 K CA -0.115 56.080 56.287 -0.153 0.000 1.125 92 K CB 0.577 32.977 32.500 -0.168 0.000 0.855 92 K HN 0.027 nan 8.250 nan 0.000 0.524 93 W N 3.025 124.327 121.300 0.003 0.000 2.288 93 W HA 0.222 4.883 4.660 0.000 0.000 0.325 93 W C -1.958 174.573 176.519 0.021 0.000 1.019 93 W CA -2.876 54.504 57.345 0.059 0.000 1.403 93 W CB 0.506 30.054 29.460 0.146 0.000 1.226 93 W HN -0.073 nan 8.180 nan 0.000 0.391 94 P HA -0.182 nan 4.420 nan 0.000 0.223 94 P C 1.105 178.405 177.300 0.000 0.000 1.151 94 P CA 1.680 64.826 63.100 0.076 0.000 0.787 94 P CB 0.261 31.992 31.700 0.051 0.000 0.788 95 E N 0.053 120.228 120.200 -0.043 0.000 2.347 95 E HA -0.003 4.347 4.350 0.000 0.000 0.196 95 E C 0.345 176.741 176.600 -0.340 0.000 1.008 95 E CA 0.449 56.654 56.400 -0.325 0.000 0.852 95 E CB -0.471 28.838 29.700 -0.651 0.000 0.783 95 E HN 0.090 nan 8.360 nan 0.000 0.505 96 V N 2.480 122.345 119.914 -0.082 0.000 2.348 96 V HA 0.041 4.161 4.120 0.000 0.000 0.270 96 V C 1.025 177.133 176.094 0.023 0.000 1.037 96 V CA -0.269 62.029 62.300 -0.003 0.000 0.872 96 V CB 1.115 33.050 31.823 0.187 0.000 1.002 96 V HN 0.044 nan 8.190 nan 0.000 0.464 97 L N 3.424 124.664 121.223 0.029 0.000 2.084 97 L HA 0.125 4.465 4.340 0.000 0.000 0.202 97 L C 1.220 178.093 176.870 0.005 0.000 1.074 97 L CA 1.482 56.346 54.840 0.041 0.000 0.757 97 L CB -0.178 41.946 42.059 0.109 0.000 0.918 97 L HN 0.612 nan 8.230 nan 0.000 0.444 98 S N -2.399 113.304 115.700 0.006 0.000 2.648 98 S HA 0.629 5.100 4.470 0.000 0.000 0.305 98 S C -1.144 173.359 174.600 -0.161 0.000 1.094 98 S CA -0.716 57.414 58.200 -0.117 0.000 0.983 98 S CB 2.469 65.657 63.200 -0.020 0.000 1.101 98 S HN 0.207 nan 8.310 nan 0.000 0.514 99 C N 2.219 121.248 119.300 -0.452 0.000 3.046 99 C HA 0.716 5.176 4.460 0.000 0.000 0.388 99 C C -2.348 172.337 174.990 -0.508 0.000 1.041 99 C CA -0.656 58.206 59.018 -0.259 0.000 1.241 99 C CB -0.316 27.353 27.740 -0.119 0.000 1.638 99 C HN 0.763 nan 8.230 nan 0.000 0.539 100 F N 3.906 123.959 119.950 0.171 0.000 2.573 100 F HA 0.629 5.156 4.527 0.000 0.000 0.316 100 F C 0.440 176.279 175.800 0.065 0.000 1.148 100 F CA -0.362 57.703 58.000 0.107 0.000 0.940 100 F CB 1.630 40.667 39.000 0.063 0.000 1.214 100 F HN 0.822 nan 8.300 nan 0.000 0.448 101 A N 5.283 128.200 122.820 0.161 0.000 2.350 101 A HA 0.646 4.966 4.320 0.000 0.000 0.293 101 A C -0.461 177.045 177.584 -0.130 0.000 1.231 101 A CA -0.177 51.705 52.037 -0.257 0.000 0.883 101 A CB -0.143 18.671 19.000 -0.311 0.000 1.133 101 A HN 0.772 nan 8.150 nan 0.000 0.533 102 L N 1.834 122.961 121.223 -0.159 0.000 2.365 102 L HA 0.524 4.864 4.340 0.000 0.000 0.267 102 L C 1.079 177.884 176.870 -0.108 0.000 1.033 102 L CA -0.813 53.973 54.840 -0.089 0.000 0.802 102 L CB 1.871 43.903 42.059 -0.045 0.000 1.267 102 L HN 0.812 nan 8.230 nan 0.000 0.457 103 T N -1.591 112.917 114.554 -0.076 0.000 2.847 103 T HA 0.685 5.036 4.350 0.000 0.000 0.279 103 T C 0.298 174.967 174.700 -0.051 0.000 0.984 103 T CA 0.102 62.165 62.100 -0.062 0.000 0.988 103 T CB 1.677 70.515 68.868 -0.051 0.000 1.040 103 T HN 1.054 nan 8.240 nan 0.000 0.528 104 G N 1.072 109.849 108.800 -0.039 0.000 2.627 104 G HA2 -0.170 3.790 3.960 0.000 0.000 0.214 104 G HA3 -0.170 3.790 3.960 0.000 0.000 0.214 104 G C 0.420 175.306 174.900 -0.022 0.000 1.331 104 G CA 0.145 45.228 45.100 -0.028 0.000 0.891 104 G HN 1.016 nan 8.290 nan 0.000 0.539 105 E N -1.181 119.011 120.200 -0.012 0.000 2.274 105 E HA 0.079 4.429 4.350 0.000 0.000 0.194 105 E C 1.333 177.936 176.600 0.004 0.000 0.996 105 E CA 1.157 57.555 56.400 -0.003 0.000 0.840 105 E CB -0.010 29.692 29.700 0.002 0.000 0.772 105 E HN 0.652 nan 8.360 nan 0.000 0.491 106 T N 0.868 115.424 114.554 0.003 0.000 2.779 106 T HA 0.022 4.372 4.350 0.000 0.000 0.296 106 T C 0.133 174.827 174.700 -0.009 0.000 0.938 106 T CA -0.479 61.632 62.100 0.019 0.000 1.119 106 T CB 0.906 69.791 68.868 0.029 0.000 0.891 106 T HN 0.002 nan 8.240 nan 0.000 0.526 107 D N 3.799 124.209 120.400 0.018 0.000 2.120 107 D HA 0.071 4.712 4.640 0.000 0.000 0.202 107 D C -0.245 175.856 176.300 -0.331 0.000 0.972 107 D CA 1.512 55.464 54.000 -0.080 0.000 0.837 107 D CB 0.124 41.003 40.800 0.132 0.000 0.989 107 D HN 0.671 nan 8.370 nan 0.000 0.469 108 Y N -0.638 119.706 120.300 0.074 0.000 2.457 108 Y HA 0.427 4.977 4.550 0.000 0.000 0.343 108 Y C -0.705 175.295 175.900 0.166 0.000 0.994 108 Y CA -1.268 56.918 58.100 0.143 0.000 1.031 108 Y CB 2.082 40.661 38.460 0.199 0.000 1.246 108 Y HN -0.252 nan 8.280 nan 0.000 0.449 109 L N 4.648 126.058 121.223 0.312 0.000 2.313 109 L HA 0.611 4.951 4.340 0.000 0.000 0.283 109 L C -1.812 175.247 176.870 0.315 0.000 1.013 109 L CA -0.689 54.321 54.840 0.282 0.000 0.816 109 L CB 0.925 43.125 42.059 0.235 0.000 1.236 109 L HN 0.483 nan 8.230 nan 0.000 0.419 110 L N 4.742 126.147 121.223 0.303 0.000 2.322 110 L HA 0.515 4.855 4.340 0.000 0.000 0.281 110 L C -0.300 176.724 176.870 0.256 0.000 1.014 110 L CA -0.230 54.769 54.840 0.265 0.000 0.815 110 L CB 1.598 43.827 42.059 0.283 0.000 1.247 110 L HN 0.726 nan 8.230 nan 0.000 0.421 111 Q N 2.114 122.027 119.800 0.189 0.000 2.307 111 Q HA 0.745 5.085 4.340 0.000 0.000 0.262 111 Q C -1.247 174.704 176.000 -0.083 0.000 0.961 111 Q CA -0.444 55.379 55.803 0.033 0.000 0.882 111 Q CB 2.067 30.895 28.738 0.149 0.000 1.264 111 Q HN 0.816 nan 8.270 nan 0.000 0.446 112 A N 3.657 126.327 122.820 -0.250 0.000 2.539 112 A HA 0.774 5.094 4.320 0.000 0.000 0.296 112 A C -1.876 175.404 177.584 -0.507 0.000 1.073 112 A CA -0.576 51.287 52.037 -0.290 0.000 0.700 112 A CB 1.124 19.977 19.000 -0.245 0.000 1.296 112 A HN 0.697 nan 8.150 nan 0.000 0.405 113 F N 0.184 119.795 119.950 -0.566 0.000 2.508 113 F HA 0.821 5.348 4.527 0.000 0.000 0.325 113 F C -0.587 174.750 175.800 -0.772 0.000 1.090 113 F CA -0.162 57.584 58.000 -0.424 0.000 0.945 113 F CB 2.065 40.895 39.000 -0.282 0.000 1.156 113 F HN 0.493 nan 8.300 nan 0.000 0.463 114 F N -0.369 119.652 119.950 0.119 0.000 2.643 114 F HA 0.322 4.850 4.527 0.000 0.000 0.314 114 F C 1.010 176.862 175.800 0.086 0.000 1.096 114 F CA -0.791 57.258 58.000 0.082 0.000 0.953 114 F CB 1.700 40.768 39.000 0.114 0.000 1.345 114 F HN 0.390 nan 8.300 nan 0.000 0.468 115 T N -0.834 113.880 114.554 0.266 0.000 2.701 115 T HA 0.009 4.359 4.350 0.000 0.000 0.263 115 T C -0.242 174.533 174.700 0.125 0.000 1.040 115 T CA 1.699 63.888 62.100 0.149 0.000 1.147 115 T CB -0.388 68.545 68.868 0.109 0.000 0.865 115 T HN 0.708 nan 8.240 nan 0.000 0.426 119 A N 0.562 123.354 122.820 -0.047 0.000 1.917 119 A HA -0.061 4.259 4.320 0.000 0.000 0.219 119 A C 2.044 179.646 177.584 0.030 0.000 1.182 119 A CA 1.801 53.863 52.037 0.042 0.000 0.633 119 A CB -1.253 17.866 19.000 0.198 0.000 0.819 119 A HN 0.447 nan 8.150 nan 0.000 0.448 120 F N 0.671 120.446 119.950 -0.291 0.000 2.069 120 F HA -0.191 4.336 4.527 0.000 0.000 0.298 120 F C 2.776 178.458 175.800 -0.196 0.000 1.113 120 F CA 1.910 59.535 58.000 -0.625 0.000 1.214 120 F CB -0.526 38.191 39.000 -0.472 0.000 0.978 120 F HN 0.228 nan 8.300 nan 0.000 0.474 121 S N -0.725 115.053 115.700 0.130 0.000 2.372 121 S HA -0.319 4.151 4.470 0.000 0.000 0.227 121 S C 2.006 176.687 174.600 0.135 0.000 1.044 121 S CA 2.031 60.308 58.200 0.128 0.000 1.050 121 S CB -0.711 62.553 63.200 0.107 0.000 0.901 121 S HN 0.630 nan 8.310 nan 0.000 0.447 122 H N -1.943 117.119 119.070 -0.013 0.000 2.428 122 H HA -0.027 4.529 4.556 0.000 0.000 0.296 122 H C 1.980 177.269 175.328 -0.065 0.000 1.062 122 H CA 1.165 57.199 56.048 -0.023 0.000 1.350 122 H CB -0.128 29.646 29.762 0.019 0.000 1.403 122 H HN 0.519 nan 8.280 nan 0.000 0.533 123 F N 1.792 121.675 119.950 -0.111 0.000 2.075 123 F HA -0.231 4.296 4.527 0.000 0.000 0.297 123 F C 2.455 178.045 175.800 -0.350 0.000 1.113 123 F CA 1.519 59.379 58.000 -0.234 0.000 1.218 123 F CB -0.552 38.291 39.000 -0.261 0.000 0.984 123 F HN -0.033 nan 8.300 nan 0.000 0.472 124 V N -0.396 119.320 119.914 -0.330 0.000 2.307 124 V HA -0.205 3.915 4.120 0.000 0.000 0.245 124 V C 2.207 178.132 176.094 -0.282 0.000 1.045 124 V CA 1.982 64.054 62.300 -0.379 0.000 1.024 124 V CB -1.205 30.433 31.823 -0.309 0.000 0.651 124 V HN 0.460 nan 8.190 nan 0.000 0.449 125 L N 0.421 121.543 121.223 -0.168 0.000 2.027 125 L HA -0.047 4.293 4.340 0.000 0.000 0.206 125 L C 2.219 179.002 176.870 -0.145 0.000 1.074 125 L CA 1.983 56.757 54.840 -0.110 0.000 0.745 125 L CB -0.572 41.460 42.059 -0.045 0.000 0.898 125 L HN 0.362 nan 8.230 nan 0.000 0.433 126 D N -1.965 118.328 120.400 -0.179 0.000 2.349 126 D HA 0.042 4.682 4.640 0.000 0.000 0.214 126 D C 1.231 177.397 176.300 -0.222 0.000 1.063 126 D CA 0.566 54.461 54.000 -0.175 0.000 0.847 126 D CB 0.775 41.472 40.800 -0.173 0.000 0.933 126 D HN 0.334 nan 8.370 nan 0.000 0.513 127 T N -0.654 113.677 114.554 -0.371 0.000 3.507 127 T HA 0.001 4.351 4.350 0.000 0.000 0.280 127 T C 1.442 175.812 174.700 -0.550 0.000 0.976 127 T CA -0.314 61.490 62.100 -0.493 0.000 1.096 127 T CB 0.240 68.600 68.868 -0.846 0.000 1.168 127 T HN -0.070 nan 8.240 nan 0.000 0.463 128 L N 1.937 122.675 121.223 -0.808 0.000 1.988 128 L HA 0.286 4.626 4.340 0.000 0.000 0.207 128 L C 1.994 178.777 176.870 -0.145 0.000 1.071 128 L CA 1.818 56.323 54.840 -0.559 0.000 0.744 128 L CB -0.893 40.825 42.059 -0.569 0.000 0.893 128 L HN 0.252 nan 8.230 nan 0.000 0.433 129 L N -1.181 119.950 121.223 -0.154 0.000 2.313 129 L HA -0.055 4.285 4.340 0.000 0.000 0.214 129 L C 2.261 179.125 176.870 -0.010 0.000 1.119 129 L CA 0.751 55.556 54.840 -0.059 0.000 0.809 129 L CB -0.517 41.504 42.059 -0.064 0.000 0.933 129 L HN 0.212 nan 8.230 nan 0.000 0.449 130 S N -2.117 113.568 115.700 -0.025 0.000 2.428 130 S HA -0.120 4.351 4.470 0.000 0.000 0.230 130 S C 0.987 175.646 174.600 0.099 0.000 1.014 130 S CA 0.250 58.458 58.200 0.013 0.000 0.957 130 S CB -0.454 62.727 63.200 -0.030 0.000 0.784 130 S HN 0.383 nan 8.310 nan 0.000 0.499 131 H N 3.338 122.440 119.070 0.052 0.000 3.070 131 H HA -0.044 4.512 4.556 0.000 0.000 0.313 131 H C 1.748 177.102 175.328 0.043 0.000 0.997 131 H CA 0.639 56.758 56.048 0.118 0.000 1.438 131 H CB 0.283 30.190 29.762 0.241 0.000 1.455 131 H HN 0.471 nan 8.280 nan 0.000 0.575 132 H N 3.290 122.438 119.070 0.131 0.000 2.421 132 H HA -0.092 4.464 4.556 0.000 0.000 0.298 132 H C 1.670 177.105 175.328 0.177 0.000 1.087 132 H CA 1.203 57.317 56.048 0.110 0.000 1.330 132 H CB -0.551 29.221 29.762 0.016 0.000 1.388 132 H HN 0.659 nan 8.280 nan 0.000 0.526 133 G N 1.471 110.104 108.800 -0.279 0.000 2.448 133 G HA2 -0.042 3.919 3.960 0.000 0.000 0.218 133 G HA3 -0.042 3.919 3.960 0.000 0.000 0.218 133 G C 0.612 175.353 174.900 -0.265 0.000 1.135 133 G CA 0.445 45.386 45.100 -0.265 0.000 0.784 133 G HN 0.276 nan 8.290 nan 0.000 0.543 134 V N 1.273 121.060 119.914 -0.211 0.000 2.421 134 V HA 0.078 4.198 4.120 0.000 0.000 0.271 134 V C 1.260 177.275 176.094 -0.130 0.000 1.031 134 V CA 0.319 62.459 62.300 -0.267 0.000 1.032 134 V CB 1.106 32.843 31.823 -0.144 0.000 1.009 134 V HN 0.468 nan 8.190 nan 0.000 0.477 135 Q N 2.945 122.661 119.800 -0.140 0.000 2.297 135 Q HA 0.068 4.408 4.340 0.000 0.000 0.203 135 Q C 0.355 176.328 176.000 -0.045 0.000 0.931 135 Q CA 0.823 56.585 55.803 -0.068 0.000 0.885 135 Q CB 0.589 29.293 28.738 -0.057 0.000 0.991 135 Q HN 0.839 nan 8.270 nan 0.000 0.498 136 D N -1.717 118.650 120.400 -0.054 0.000 2.663 136 D HA 0.535 5.175 4.640 0.000 0.000 0.233 136 D C -2.005 174.288 176.300 -0.012 0.000 1.240 136 D CA -0.148 53.839 54.000 -0.021 0.000 0.774 136 D CB 2.098 42.896 40.800 -0.004 0.000 1.443 136 D HN 0.133 nan 8.370 nan 0.000 0.441 137 A N 1.785 124.616 122.820 0.017 0.000 2.475 137 A HA 0.737 5.057 4.320 0.000 0.000 0.301 137 A C -1.350 176.278 177.584 0.073 0.000 1.059 137 A CA -0.555 51.512 52.037 0.049 0.000 0.710 137 A CB 2.078 21.107 19.000 0.047 0.000 1.288 137 A HN 0.337 nan 8.150 nan 0.000 0.408 138 Q N 1.081 120.939 119.800 0.095 0.000 2.275 138 Q HA 0.549 4.889 4.340 0.000 0.000 0.258 138 Q C -1.314 174.752 176.000 0.109 0.000 0.960 138 Q CA -0.278 55.583 55.803 0.097 0.000 0.801 138 Q CB 1.684 30.466 28.738 0.074 0.000 1.302 138 Q HN 1.029 nan 8.270 nan 0.000 0.433 139 S N 1.510 117.281 115.700 0.119 0.000 2.526 139 S HA 0.830 5.301 4.470 0.000 0.000 0.293 139 S C -0.624 173.946 174.600 -0.050 0.000 1.092 139 S CA -0.565 57.664 58.200 0.048 0.000 0.980 139 S CB 2.121 65.407 63.200 0.142 0.000 1.048 139 S HN 0.400 nan 8.310 nan 0.000 0.483 140 S N 0.986 116.594 115.700 -0.153 0.000 2.689 140 S HA 0.836 5.307 4.470 0.000 0.000 0.306 140 S C -1.334 173.023 174.600 -0.406 0.000 1.104 140 S CA -0.650 57.504 58.200 -0.077 0.000 0.973 140 S CB 0.580 63.820 63.200 0.065 0.000 1.121 140 S HN 0.672 nan 8.310 nan 0.000 0.523 141 F N 0.164 120.079 119.950 -0.058 0.000 2.565 141 F HA 0.473 5.000 4.527 0.000 0.000 0.313 141 F C -0.098 175.668 175.800 -0.057 0.000 1.091 141 F CA -0.981 56.941 58.000 -0.131 0.000 0.915 141 F CB 1.419 40.293 39.000 -0.210 0.000 1.208 141 F HN 0.297 nan 8.300 nan 0.000 0.453 142 V N 5.152 125.107 119.914 0.069 0.000 2.470 142 V HA 0.161 4.281 4.120 0.000 0.000 0.276 142 V C 0.373 176.503 176.094 0.060 0.000 1.040 142 V CA 0.216 62.555 62.300 0.065 0.000 1.008 142 V CB 0.556 32.374 31.823 -0.008 0.000 0.990 142 V HN 0.807 nan 8.190 nan 0.000 0.477 143 L N 5.134 126.395 121.223 0.064 0.000 2.307 143 L HA 0.351 4.691 4.340 0.000 0.000 0.211 143 L C 1.002 177.894 176.870 0.036 0.000 1.099 143 L CA 0.527 55.390 54.840 0.039 0.000 0.816 143 L CB -0.181 41.899 42.059 0.034 0.000 0.952 143 L HN 0.596 nan 8.230 nan 0.000 0.455 144 K N 0.578 121.008 120.400 0.049 0.000 2.575 144 K HA 0.116 4.436 4.320 0.000 0.000 0.255 144 K C -1.180 175.457 176.600 0.063 0.000 0.953 144 K CA -0.403 55.913 56.287 0.047 0.000 0.840 144 K CB 1.765 34.289 32.500 0.040 0.000 1.303 144 K HN -0.142 nan 8.250 nan 0.000 0.438 145 E N 6.503 126.742 120.200 0.064 0.000 1.996 145 E HA 0.078 4.428 4.350 0.000 0.000 0.280 145 E C 0.765 177.412 176.600 0.079 0.000 1.092 145 E CA -0.400 56.049 56.400 0.083 0.000 0.862 145 E CB 0.464 30.213 29.700 0.083 0.000 1.066 145 E HN 0.499 nan 8.360 nan 0.000 0.396 146 I N 3.479 124.096 120.570 0.079 0.000 2.439 146 I HA -0.036 4.134 4.170 0.000 0.000 0.251 146 I C 0.938 177.099 176.117 0.073 0.000 1.139 146 I CA 1.287 62.626 61.300 0.064 0.000 1.438 146 I CB -0.784 37.249 38.000 0.054 0.000 1.085 146 I HN 0.482 nan 8.210 nan 0.000 0.427 147 K N -0.261 120.200 120.400 0.102 0.000 2.589 147 K HA 0.309 4.629 4.320 0.000 0.000 0.265 147 K C -1.600 175.116 176.600 0.192 0.000 0.935 147 K CA -0.558 55.795 56.287 0.110 0.000 0.850 147 K CB 1.570 34.111 32.500 0.070 0.000 1.372 147 K HN 0.036 nan 8.250 nan 0.000 0.420 148 H N 1.224 120.330 119.070 0.060 0.000 3.287 148 H HA 0.306 4.862 4.556 0.000 0.000 0.329 148 H C -1.990 173.372 175.328 0.057 0.000 1.130 148 H CA -0.102 55.991 56.048 0.075 0.000 1.593 148 H CB 1.645 31.468 29.762 0.101 0.000 1.916 148 H HN 0.562 nan 8.280 nan 0.000 0.503 149 T N 1.819 116.180 114.554 -0.321 0.000 2.930 149 T HA 0.354 4.704 4.350 0.000 0.000 0.290 149 T C 1.002 175.508 174.700 -0.323 0.000 1.052 149 T CA 0.150 62.085 62.100 -0.275 0.000 1.017 149 T CB 1.312 70.111 68.868 -0.115 0.000 1.137 149 T HN 0.707 nan 8.240 nan 0.000 0.511 150 T N -0.813 113.621 114.554 -0.200 0.000 3.023 150 T HA 0.226 4.577 4.350 0.000 0.000 0.253 150 T C 0.708 175.365 174.700 -0.072 0.000 1.038 150 T CA 0.061 62.089 62.100 -0.121 0.000 0.962 150 T CB -0.218 68.605 68.868 -0.075 0.000 1.018 150 T HN 0.567 nan 8.240 nan 0.000 0.521 151 S N 2.523 118.181 115.700 -0.070 0.000 2.474 151 S HA 0.562 5.032 4.470 0.000 0.000 0.276 151 S C 0.138 174.705 174.600 -0.054 0.000 1.227 151 S CA -0.922 57.247 58.200 -0.052 0.000 1.050 151 S CB 0.305 63.479 63.200 -0.044 0.000 0.939 151 S HN 0.417 nan 8.310 nan 0.000 0.490 152 L N 3.907 125.100 121.223 -0.050 0.000 2.464 152 L HA 0.377 4.717 4.340 0.000 0.000 0.264 152 L C -1.741 175.078 176.870 -0.085 0.000 1.199 152 L CA -1.877 52.929 54.840 -0.058 0.000 0.818 152 L CB 0.095 42.129 42.059 -0.042 0.000 1.102 152 L HN 0.474 nan 8.230 nan 0.000 0.473 153 P HA 0.194 nan 4.420 nan 0.000 0.284 153 P C -0.226 176.891 177.300 -0.305 0.000 1.253 153 P CA -0.263 62.730 63.100 -0.179 0.000 0.800 153 P CB 1.461 33.051 31.700 -0.182 0.000 0.961 154 L N 1.463 122.531 121.223 -0.257 0.000 3.039 154 L HA 0.202 4.542 4.340 0.000 0.000 0.269 154 L C 1.752 178.524 176.870 -0.164 0.000 1.169 154 L CA -0.013 54.687 54.840 -0.234 0.000 0.986 154 L CB -0.183 41.828 42.059 -0.080 0.000 1.377 154 L HN 0.238 nan 8.230 nan 0.000 0.575 155 N N 0.824 119.429 118.700 -0.157 0.000 2.443 155 N HA -0.179 4.561 4.740 0.000 0.000 0.184 155 N C 1.528 177.063 175.510 0.042 0.000 1.037 155 N CA 1.207 54.230 53.050 -0.045 0.000 0.896 155 N CB -0.135 38.326 38.487 -0.043 0.000 0.959 155 N HN 0.565 nan 8.380 nan 0.000 0.442 156 H N -0.170 118.895 119.070 -0.008 0.000 2.563 156 H HA 0.091 4.647 4.556 0.000 0.000 0.272 156 H C 1.617 176.940 175.328 -0.007 0.000 1.005 156 H CA 0.278 56.321 56.048 -0.008 0.000 1.171 156 H CB -0.829 28.927 29.762 -0.010 0.000 1.351 156 H HN 0.188 nan 8.280 nan 0.000 0.602 157 L N -0.119 121.329 121.223 0.375 0.000 2.585 157 L HA 0.243 4.583 4.340 0.000 0.000 0.226 157 L C 0.641 177.559 176.870 0.081 0.000 1.113 157 L CA -0.050 54.895 54.840 0.175 0.000 0.876 157 L CB 0.110 42.272 42.059 0.173 0.000 1.072 157 L HN 0.120 nan 8.230 nan 0.000 0.468 158 L N 0.000 121.266 121.223 0.072 0.000 2.949 158 L HA 0.000 4.340 4.340 0.000 0.000 0.249 158 L CA 0.000 54.863 54.840 0.039 0.000 0.813 158 L CB 0.000 42.077 42.059 0.029 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502