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 2p5v_1_B DATA FIRST_RESID 3 DATA SEQUENCE QLTLDKTDIK ILQVLQENGR LTNVELSERV ALSPSPCLRR LKQLEDAGIV DATA SEQUENCE RQYAALLSPE SVNLGLQAFI RVSIRKAKDA REDFAASVRK WPEVLSCFAL DATA SEQUENCE TGETDYLLQA FFTDXNAFSH FVLDTLLSHH GVQDAQSSFV LKEIKHTTSL DATA SEQUENCE PLNHLL 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.002 176.000 0.003 0.000 1.003 3 Q CA 0.000 55.806 55.803 0.004 0.000 1.022 3 Q CB 0.000 28.741 28.738 0.006 0.000 1.108 4 L N 0.840 122.064 121.223 0.002 0.000 2.418 4 L HA 0.454 4.794 4.340 -0.000 0.000 0.265 4 L C -0.103 176.765 176.870 -0.002 0.000 1.143 4 L CA -0.158 54.682 54.840 -0.000 0.000 0.809 4 L CB 1.048 43.106 42.059 -0.001 0.000 1.124 4 L HN 0.550 nan 8.230 nan 0.000 0.456 5 T N 3.685 118.236 114.554 -0.004 0.000 2.753 5 T HA 0.479 4.829 4.350 -0.000 0.000 0.297 5 T C -0.112 174.582 174.700 -0.010 0.000 0.981 5 T CA -0.438 61.658 62.100 -0.007 0.000 0.956 5 T CB 0.373 69.238 68.868 -0.005 0.000 0.936 5 T HN 0.246 nan 8.240 nan 0.000 0.463 6 L N 4.793 126.006 121.223 -0.017 0.000 2.289 6 L HA 0.518 4.858 4.340 -0.000 0.000 0.285 6 L C 0.478 177.332 176.870 -0.026 0.000 1.049 6 L CA -1.002 53.824 54.840 -0.023 0.000 0.804 6 L CB 0.810 42.849 42.059 -0.033 0.000 1.195 6 L HN 0.654 nan 8.230 nan 0.000 0.428 7 D N 1.967 122.354 120.400 -0.022 0.000 2.569 7 D HA 0.212 4.852 4.640 -0.000 0.000 0.266 7 D C 0.623 176.909 176.300 -0.024 0.000 1.164 7 D CA -0.756 53.231 54.000 -0.021 0.000 1.071 7 D CB 1.062 41.853 40.800 -0.014 0.000 1.183 7 D HN 0.230 nan 8.370 nan 0.000 0.613 8 K N -0.909 119.478 120.400 -0.020 0.000 2.059 8 K HA -0.164 4.156 4.320 -0.000 0.000 0.212 8 K C 1.980 178.571 176.600 -0.015 0.000 1.050 8 K CA 2.488 58.763 56.287 -0.019 0.000 0.927 8 K CB -0.383 32.109 32.500 -0.014 0.000 0.714 8 K HN 0.473 nan 8.250 nan 0.000 0.447 9 T N 1.218 115.765 114.554 -0.011 0.000 2.746 9 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 9 T C 1.227 175.923 174.700 -0.006 0.000 1.039 9 T CA 1.544 63.640 62.100 -0.007 0.000 1.142 9 T CB -0.294 68.571 68.868 -0.005 0.000 0.866 9 T HN 0.233 nan 8.240 nan 0.000 0.444 10 D N 1.181 121.575 120.400 -0.009 0.000 2.117 10 D HA -0.053 4.587 4.640 -0.000 0.000 0.197 10 D C 2.155 178.447 176.300 -0.013 0.000 0.987 10 D CA 0.744 54.739 54.000 -0.009 0.000 0.829 10 D CB -0.231 40.562 40.800 -0.013 0.000 0.961 10 D HN 0.248 nan 8.370 nan 0.000 0.460 11 I N 1.189 121.745 120.570 -0.023 0.000 2.179 11 I HA -0.217 3.953 4.170 -0.000 0.000 0.242 11 I C 2.392 178.499 176.117 -0.017 0.000 1.088 11 I CA 1.012 62.293 61.300 -0.031 0.000 1.357 11 I CB -0.883 37.089 38.000 -0.046 0.000 1.051 11 I HN 0.005 nan 8.210 nan 0.000 0.409 12 K N 1.125 121.518 120.400 -0.012 0.000 2.063 12 K HA -0.166 4.153 4.320 -0.000 0.000 0.208 12 K C 2.179 178.781 176.600 0.003 0.000 1.048 12 K CA 1.370 57.654 56.287 -0.004 0.000 0.928 12 K CB -0.146 32.352 32.500 -0.003 0.000 0.713 12 K HN 0.187 nan 8.250 nan 0.000 0.442 13 I N 0.956 121.529 120.570 0.005 0.000 2.151 13 I HA -0.355 3.815 4.170 -0.000 0.000 0.243 13 I C 2.123 178.252 176.117 0.021 0.000 1.080 13 I CA 1.393 62.702 61.300 0.015 0.000 1.339 13 I CB -0.249 37.761 38.000 0.017 0.000 1.039 13 I HN 0.213 nan 8.210 nan 0.000 0.409 14 L N -0.265 120.964 121.223 0.010 0.000 2.056 14 L HA -0.218 4.122 4.340 -0.000 0.000 0.207 14 L C 2.655 179.529 176.870 0.007 0.000 1.078 14 L CA 1.314 56.157 54.840 0.006 0.000 0.749 14 L CB -0.650 41.404 42.059 -0.008 0.000 0.901 14 L HN 0.289 nan 8.230 nan 0.000 0.433 15 Q N -0.510 119.292 119.800 0.003 0.000 2.050 15 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 15 Q C 2.368 178.374 176.000 0.011 0.000 0.980 15 Q CA 1.542 57.347 55.803 0.004 0.000 0.840 15 Q CB -0.315 28.423 28.738 0.000 0.000 0.898 15 Q HN 0.328 nan 8.270 nan 0.000 0.424 16 V N 1.107 121.030 119.914 0.015 0.000 2.307 16 V HA -0.233 3.887 4.120 -0.000 0.000 0.245 16 V C 2.141 178.255 176.094 0.033 0.000 1.045 16 V CA 1.516 63.828 62.300 0.020 0.000 1.024 16 V CB -0.422 31.412 31.823 0.018 0.000 0.651 16 V HN 0.350 nan 8.190 nan 0.000 0.449 17 L N -0.727 120.525 121.223 0.049 0.000 2.217 17 L HA -0.166 4.174 4.340 -0.000 0.000 0.211 17 L C 2.616 179.529 176.870 0.071 0.000 1.107 17 L CA 1.210 56.102 54.840 0.087 0.000 0.783 17 L CB -0.556 41.588 42.059 0.141 0.000 0.919 17 L HN 0.389 nan 8.230 nan 0.000 0.442 18 Q N -0.071 119.749 119.800 0.033 0.000 2.170 18 Q HA -0.215 4.125 4.340 -0.000 0.000 0.203 18 Q C 1.775 177.784 176.000 0.014 0.000 0.976 18 Q CA 1.445 57.256 55.803 0.013 0.000 0.858 18 Q CB 0.088 28.825 28.738 -0.001 0.000 0.907 18 Q HN 0.578 nan 8.270 nan 0.000 0.433 19 E N -0.305 119.906 120.200 0.018 0.000 2.364 19 E HA 0.052 4.402 4.350 -0.000 0.000 0.196 19 E C 0.090 176.703 176.600 0.022 0.000 0.990 19 E CA 0.145 56.553 56.400 0.013 0.000 0.886 19 E CB 0.507 30.212 29.700 0.009 0.000 0.866 19 E HN 0.264 nan 8.360 nan 0.000 0.493 20 N N 0.606 119.326 118.700 0.033 0.000 2.791 20 N HA 0.097 4.837 4.740 -0.000 0.000 0.265 20 N C 0.346 175.888 175.510 0.053 0.000 1.580 20 N CA -0.022 53.048 53.050 0.032 0.000 0.809 20 N CB 1.527 40.027 38.487 0.021 0.000 1.178 20 N HN 0.040 nan 8.380 nan 0.000 0.499 21 G N 0.205 109.052 108.800 0.077 0.000 2.559 21 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.216 21 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.216 21 G C 1.345 176.278 174.900 0.056 0.000 1.126 21 G CA 0.383 45.574 45.100 0.152 0.000 0.778 21 G HN 0.301 nan 8.290 nan 0.000 0.543 22 R N -0.655 119.848 120.500 0.004 0.000 2.472 22 R HA 0.346 4.686 4.340 -0.000 0.000 0.279 22 R C 0.210 176.479 176.300 -0.051 0.000 0.953 22 R CA -0.376 55.695 56.100 -0.049 0.000 1.088 22 R CB 0.000 30.283 30.300 -0.028 0.000 1.197 22 R HN 0.198 nan 8.270 nan 0.000 0.536 23 L N 2.373 123.577 121.223 -0.031 0.000 2.525 23 L HA 0.014 4.354 4.340 -0.000 0.000 0.278 23 L C 0.962 177.805 176.870 -0.045 0.000 1.218 23 L CA 0.235 55.058 54.840 -0.027 0.000 0.878 23 L CB 0.634 42.687 42.059 -0.009 0.000 1.127 23 L HN 0.251 nan 8.230 nan 0.000 0.492 24 T N -0.836 113.695 114.554 -0.038 0.000 2.802 24 T HA -0.043 4.306 4.350 -0.000 0.000 0.305 24 T C 0.983 175.663 174.700 -0.033 0.000 1.053 24 T CA -0.224 61.852 62.100 -0.041 0.000 1.058 24 T CB 0.673 69.522 68.868 -0.032 0.000 0.988 24 T HN 0.661 nan 8.240 nan 0.000 0.539 25 N N 0.303 118.983 118.700 -0.033 0.000 2.104 25 N HA -0.129 4.611 4.740 -0.000 0.000 0.190 25 N C 1.630 177.132 175.510 -0.014 0.000 1.024 25 N CA 1.559 54.596 53.050 -0.022 0.000 0.853 25 N CB -0.689 37.786 38.487 -0.021 0.000 1.008 25 N HN 0.490 nan 8.380 nan 0.000 0.424 26 V N 0.689 120.594 119.914 -0.015 0.000 2.343 26 V HA -0.191 3.929 4.120 -0.000 0.000 0.247 26 V C 2.093 178.182 176.094 -0.009 0.000 1.051 26 V CA 1.825 64.118 62.300 -0.011 0.000 1.036 26 V CB -0.581 31.236 31.823 -0.011 0.000 0.654 26 V HN 0.399 nan 8.190 nan 0.000 0.451 27 E N -0.204 119.990 120.200 -0.010 0.000 2.031 27 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 27 E C 2.158 178.755 176.600 -0.004 0.000 0.994 27 E CA 1.442 57.837 56.400 -0.008 0.000 0.800 27 E CB -0.284 29.410 29.700 -0.010 0.000 0.752 27 E HN 0.412 nan 8.360 nan 0.000 0.447 28 L N 1.322 122.542 121.223 -0.004 0.000 2.042 28 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 28 L C 2.428 179.299 176.870 0.002 0.000 1.076 28 L CA 2.233 57.074 54.840 0.002 0.000 0.749 28 L CB -0.558 41.503 42.059 0.004 0.000 0.893 28 L HN 0.123 nan 8.230 nan 0.000 0.432 29 S N -1.693 114.007 115.700 -0.001 0.000 2.383 29 S HA -0.160 4.309 4.470 -0.000 0.000 0.227 29 S C 1.826 176.425 174.600 -0.000 0.000 1.026 29 S CA 0.977 59.177 58.200 -0.000 0.000 0.981 29 S CB -0.636 62.563 63.200 -0.002 0.000 0.818 29 S HN 0.547 nan 8.310 nan 0.000 0.472 30 E N 1.620 121.819 120.200 -0.001 0.000 2.077 30 E HA -0.063 4.287 4.350 -0.000 0.000 0.193 30 E C 2.353 178.953 176.600 -0.000 0.000 0.989 30 E CA 0.886 57.285 56.400 -0.001 0.000 0.800 30 E CB -0.252 29.447 29.700 -0.002 0.000 0.746 30 E HN 0.625 nan 8.360 nan 0.000 0.452 31 R N 0.563 121.064 120.500 0.001 0.000 2.153 31 R HA -0.043 4.297 4.340 -0.000 0.000 0.218 31 R C 2.302 178.603 176.300 0.002 0.000 1.072 31 R CA 1.129 57.230 56.100 0.002 0.000 0.990 31 R CB 0.021 30.323 30.300 0.003 0.000 0.889 31 R HN 0.136 nan 8.270 nan 0.000 0.452 32 V N -3.483 116.433 119.914 0.002 0.000 3.621 32 V HA 0.470 4.590 4.120 -0.000 0.000 0.285 32 V C 0.761 176.855 176.094 0.001 0.000 1.346 32 V CA 0.293 62.594 62.300 0.002 0.000 1.104 32 V CB 0.368 32.193 31.823 0.004 0.000 0.913 32 V HN 0.172 nan 8.190 nan 0.000 0.432 33 A N 0.139 122.959 122.820 0.000 0.000 2.846 33 A HA -0.144 4.176 4.320 -0.000 0.000 0.287 33 A C -0.167 177.417 177.584 -0.000 0.000 1.469 33 A CA 1.328 53.365 52.037 -0.000 0.000 0.757 33 A CB -2.307 16.692 19.000 -0.001 0.000 1.033 33 A HN 0.658 nan 8.150 nan 0.000 0.516 34 L N -0.175 121.048 121.223 0.000 0.000 2.354 34 L HA 0.622 4.962 4.340 -0.000 0.000 0.269 34 L C 0.946 177.816 176.870 -0.000 0.000 1.005 34 L CA -0.411 54.429 54.840 0.000 0.000 0.819 34 L CB 2.028 44.087 42.059 0.001 0.000 1.311 34 L HN 0.542 nan 8.230 nan 0.000 0.423 35 S N 2.214 117.914 115.700 -0.001 0.000 2.573 35 S HA 0.147 4.617 4.470 -0.000 0.000 0.277 35 S C -1.645 172.954 174.600 -0.001 0.000 1.346 35 S CA -0.861 57.338 58.200 -0.001 0.000 1.034 35 S CB 1.026 64.225 63.200 -0.001 0.000 0.879 35 S HN 0.389 nan 8.310 nan 0.000 0.528 36 P HA -0.121 nan 4.420 nan 0.000 0.216 36 P C 1.722 179.021 177.300 -0.002 0.000 1.153 36 P CA 1.271 64.369 63.100 -0.003 0.000 0.858 36 P CB -0.074 31.623 31.700 -0.005 0.000 0.789 37 S N -0.617 115.082 115.700 -0.002 0.000 2.343 37 S HA -0.070 4.400 4.470 -0.000 0.000 0.219 37 S C -0.482 174.119 174.600 0.000 0.000 1.033 37 S CA 1.990 60.190 58.200 -0.001 0.000 1.014 37 S CB -1.924 61.275 63.200 -0.001 0.000 0.915 37 S HN 0.077 nan 8.310 nan 0.000 0.435 38 P HA -0.055 nan 4.420 nan 0.000 0.216 38 P C 1.941 179.243 177.300 0.003 0.000 1.150 38 P CA 0.948 64.050 63.100 0.002 0.000 0.837 38 P CB -0.590 31.110 31.700 0.001 0.000 0.786 39 C N -0.611 118.691 119.300 0.003 0.000 2.413 39 C HA -0.123 4.337 4.460 -0.000 0.000 0.276 39 C C 2.681 177.676 174.990 0.007 0.000 1.236 39 C CA 0.676 59.697 59.018 0.005 0.000 1.735 39 C CB -1.948 25.794 27.740 0.003 0.000 2.031 39 C HN 0.089 nan 8.230 nan 0.000 0.474 40 L N 1.464 122.689 121.223 0.004 0.000 2.012 40 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 40 L C 2.792 179.667 176.870 0.009 0.000 1.073 40 L CA 2.401 57.243 54.840 0.004 0.000 0.748 40 L CB -0.974 41.085 42.059 -0.001 0.000 0.891 40 L HN 0.412 nan 8.230 nan 0.000 0.431 41 R N -1.069 119.435 120.500 0.007 0.000 2.073 41 R HA -0.230 4.110 4.340 -0.000 0.000 0.234 41 R C 2.460 178.767 176.300 0.012 0.000 1.134 41 R CA 1.541 57.646 56.100 0.008 0.000 0.952 41 R CB -0.248 30.056 30.300 0.006 0.000 0.850 41 R HN 0.172 nan 8.270 nan 0.000 0.433 42 R N 0.672 121.179 120.500 0.012 0.000 2.081 42 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 42 R C 2.101 178.414 176.300 0.021 0.000 1.131 42 R CA 1.348 57.456 56.100 0.013 0.000 0.960 42 R CB -0.893 29.413 30.300 0.010 0.000 0.856 42 R HN 0.323 nan 8.270 nan 0.000 0.436 43 L N 0.572 121.812 121.223 0.028 0.000 2.056 43 L HA -0.063 4.277 4.340 -0.000 0.000 0.207 43 L C 1.927 178.828 176.870 0.052 0.000 1.078 43 L CA 1.922 56.791 54.840 0.047 0.000 0.749 43 L CB -0.748 41.346 42.059 0.058 0.000 0.901 43 L HN 0.068 nan 8.230 nan 0.000 0.433 44 K N -0.180 120.243 120.400 0.040 0.000 2.063 44 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 44 K C 2.114 178.731 176.600 0.030 0.000 1.048 44 K CA 1.805 58.115 56.287 0.037 0.000 0.928 44 K CB -0.351 32.164 32.500 0.025 0.000 0.713 44 K HN 0.546 nan 8.250 nan 0.000 0.442 45 Q N -0.272 119.541 119.800 0.022 0.000 2.084 45 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 45 Q C 2.138 178.147 176.000 0.015 0.000 0.978 45 Q CA 1.747 57.560 55.803 0.016 0.000 0.844 45 Q CB -0.137 28.607 28.738 0.011 0.000 0.898 45 Q HN 0.285 nan 8.270 nan 0.000 0.426 46 L N 0.276 121.510 121.223 0.018 0.000 2.093 46 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 46 L C 2.131 179.006 176.870 0.009 0.000 1.085 46 L CA 1.087 55.934 54.840 0.012 0.000 0.755 46 L CB -0.291 41.776 42.059 0.014 0.000 0.904 46 L HN 0.201 nan 8.230 nan 0.000 0.435 47 E N 0.125 120.340 120.200 0.025 0.000 2.051 47 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 47 E C 1.769 178.378 176.600 0.015 0.000 0.991 47 E CA 1.377 57.791 56.400 0.024 0.000 0.799 47 E CB -0.055 29.685 29.700 0.068 0.000 0.748 47 E HN 0.416 nan 8.360 nan 0.000 0.449 48 D N 0.396 120.807 120.400 0.019 0.000 2.144 48 D HA -0.119 4.521 4.640 -0.000 0.000 0.199 48 D C 1.748 178.052 176.300 0.008 0.000 0.984 48 D CA 1.199 55.207 54.000 0.014 0.000 0.834 48 D CB -0.243 40.566 40.800 0.014 0.000 0.955 48 D HN 0.161 nan 8.370 nan 0.000 0.465 49 A N -0.261 122.562 122.820 0.006 0.000 2.172 49 A HA 0.234 4.554 4.320 -0.000 0.000 0.216 49 A C 1.893 179.477 177.584 0.000 0.000 1.154 49 A CA 1.604 53.643 52.037 0.003 0.000 0.701 49 A CB -0.405 18.596 19.000 0.003 0.000 0.789 49 A HN 0.314 nan 8.150 nan 0.000 0.465 50 G N -1.320 107.478 108.800 -0.004 0.000 2.157 50 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.248 50 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.248 50 G C 0.804 175.694 174.900 -0.017 0.000 0.979 50 G CA 0.472 45.566 45.100 -0.010 0.000 0.650 50 G HN 0.435 nan 8.290 nan 0.000 0.529 51 I N 0.064 120.623 120.570 -0.017 0.000 2.163 51 I HA -0.052 4.118 4.170 -0.000 0.000 0.240 51 I C 1.494 177.582 176.117 -0.048 0.000 1.081 51 I CA 1.097 62.384 61.300 -0.022 0.000 1.353 51 I CB -0.290 37.701 38.000 -0.015 0.000 1.054 51 I HN 0.069 nan 8.210 nan 0.000 0.407 52 V N 3.232 123.104 119.914 -0.070 0.000 2.405 52 V HA 0.057 4.177 4.120 -0.000 0.000 0.264 52 V C 1.261 177.268 176.094 -0.145 0.000 1.048 52 V CA 0.027 62.237 62.300 -0.150 0.000 0.966 52 V CB 0.689 32.393 31.823 -0.198 0.000 1.015 52 V HN 0.432 nan 8.190 nan 0.000 0.477 53 R N 3.436 123.846 120.500 -0.149 0.000 2.254 53 R HA 0.340 4.680 4.340 -0.000 0.000 0.193 53 R C 0.637 176.864 176.300 -0.122 0.000 0.929 53 R CA -0.065 55.974 56.100 -0.102 0.000 1.038 53 R CB 0.781 31.045 30.300 -0.059 0.000 1.009 53 R HN 0.631 nan 8.270 nan 0.000 0.512 54 Q N -0.299 119.371 119.800 -0.217 0.000 2.527 54 Q HA 0.280 4.620 4.340 -0.000 0.000 0.280 54 Q C -1.935 173.848 176.000 -0.362 0.000 0.977 54 Q CA -0.802 54.890 55.803 -0.184 0.000 0.837 54 Q CB 1.988 30.683 28.738 -0.072 0.000 1.454 54 Q HN 0.126 nan 8.270 nan 0.000 0.387 55 Y N -0.094 120.204 120.300 -0.003 0.000 2.341 55 Y HA 0.783 5.333 4.550 -0.000 0.000 0.337 55 Y C -0.032 175.864 175.900 -0.007 0.000 1.014 55 Y CA -0.452 57.645 58.100 -0.005 0.000 1.111 55 Y CB 2.309 40.766 38.460 -0.005 0.000 1.194 55 Y HN 0.589 nan 8.280 nan 0.000 0.462 56 A N 1.777 124.672 122.820 0.126 0.000 2.455 56 A HA 0.823 5.142 4.320 -0.000 0.000 0.300 56 A C -0.995 176.619 177.584 0.050 0.000 1.040 56 A CA -0.772 51.303 52.037 0.064 0.000 0.697 56 A CB 0.710 19.725 19.000 0.026 0.000 1.265 56 A HN 0.874 nan 8.150 nan 0.000 0.407 57 A N 2.259 125.097 122.820 0.031 0.000 2.450 57 A HA 0.578 4.898 4.320 -0.000 0.000 0.255 57 A C -0.217 177.367 177.584 0.001 0.000 1.096 57 A CA 0.093 52.138 52.037 0.013 0.000 0.778 57 A CB -0.311 18.691 19.000 0.003 0.000 1.031 57 A HN 0.832 nan 8.150 nan 0.000 0.494 58 L N 3.573 124.796 121.223 0.000 0.000 2.307 58 L HA 0.462 4.802 4.340 -0.000 0.000 0.284 58 L C -0.328 176.533 176.870 -0.016 0.000 1.023 58 L CA -0.308 54.529 54.840 -0.006 0.000 0.810 58 L CB 1.120 43.184 42.059 0.007 0.000 1.231 58 L HN 0.585 nan 8.230 nan 0.000 0.423 59 L N 1.469 122.667 121.223 -0.042 0.000 2.334 59 L HA 0.414 4.754 4.340 -0.000 0.000 0.270 59 L C 0.518 177.355 176.870 -0.056 0.000 1.018 59 L CA -0.546 54.263 54.840 -0.052 0.000 0.811 59 L CB 1.889 43.902 42.059 -0.077 0.000 1.271 59 L HN 0.544 nan 8.230 nan 0.000 0.443 60 S N 1.425 117.102 115.700 -0.037 0.000 2.455 60 S HA 0.195 4.665 4.470 -0.000 0.000 0.278 60 S C -1.635 172.928 174.600 -0.062 0.000 1.216 60 S CA -1.227 56.957 58.200 -0.028 0.000 1.055 60 S CB 0.894 64.092 63.200 -0.003 0.000 0.939 60 S HN 0.350 nan 8.310 nan 0.000 0.494 61 P HA -0.112 nan 4.420 nan 0.000 0.215 61 P C 1.465 178.760 177.300 -0.009 0.000 1.153 61 P CA 0.864 63.901 63.100 -0.104 0.000 0.853 61 P CB 0.148 31.818 31.700 -0.049 0.000 0.788 62 E N -0.112 120.104 120.200 0.026 0.000 2.058 62 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 62 E C 2.119 178.726 176.600 0.012 0.000 0.997 62 E CA 1.965 58.383 56.400 0.031 0.000 0.801 62 E CB -0.861 28.861 29.700 0.036 0.000 0.746 62 E HN 0.315 nan 8.360 nan 0.000 0.450 63 S N 0.405 116.105 115.700 0.000 0.000 2.440 63 S HA -0.114 4.355 4.470 -0.000 0.000 0.238 63 S C 1.797 176.390 174.600 -0.013 0.000 1.010 63 S CA 1.253 59.450 58.200 -0.005 0.000 0.972 63 S CB -0.384 62.810 63.200 -0.009 0.000 0.774 63 S HN 0.131 nan 8.310 nan 0.000 0.501 64 V N -2.059 117.841 119.914 -0.023 0.000 3.121 64 V HA 0.481 4.601 4.120 -0.000 0.000 0.344 64 V C 0.355 176.439 176.094 -0.016 0.000 1.390 64 V CA -0.063 62.221 62.300 -0.028 0.000 1.177 64 V CB -1.403 30.388 31.823 -0.054 0.000 1.163 64 V HN 0.419 nan 8.190 nan 0.000 0.484 65 N N 0.818 119.519 118.700 0.002 0.000 2.754 65 N HA -0.201 4.539 4.740 -0.000 0.000 0.248 65 N C -0.383 175.149 175.510 0.037 0.000 1.093 65 N CA 0.968 54.029 53.050 0.018 0.000 0.699 65 N CB -1.640 36.855 38.487 0.013 0.000 1.016 65 N HN 0.741 nan 8.380 nan 0.000 0.552 66 L N -0.551 120.701 121.223 0.047 0.000 2.719 66 L HA 0.438 4.778 4.340 -0.000 0.000 0.236 66 L C 1.670 178.638 176.870 0.164 0.000 1.221 66 L CA -0.021 54.882 54.840 0.104 0.000 1.048 66 L CB 0.581 42.684 42.059 0.073 0.000 1.364 66 L HN 0.289 nan 8.230 nan 0.000 0.447 67 G N 0.967 109.842 108.800 0.124 0.000 2.920 67 G HA2 0.043 4.003 3.960 -0.000 0.000 0.208 67 G HA3 0.043 4.003 3.960 -0.000 0.000 0.208 67 G C 0.151 175.117 174.900 0.110 0.000 1.159 67 G CA 0.156 45.320 45.100 0.106 0.000 0.784 67 G HN 0.242 nan 8.290 nan 0.000 0.535 68 L N 0.190 121.503 121.223 0.149 0.000 2.325 68 L HA 0.524 4.864 4.340 -0.000 0.000 0.281 68 L C -0.642 176.295 176.870 0.113 0.000 1.004 68 L CA -0.956 53.960 54.840 0.127 0.000 0.823 68 L CB 2.125 44.258 42.059 0.124 0.000 1.236 68 L HN 0.061 nan 8.230 nan 0.000 0.415 69 Q N 3.955 123.744 119.800 -0.019 0.000 2.341 69 Q HA 0.800 5.140 4.340 -0.000 0.000 0.268 69 Q C -1.336 174.556 176.000 -0.180 0.000 1.013 69 Q CA -0.644 54.940 55.803 -0.366 0.000 0.798 69 Q CB 1.630 30.058 28.738 -0.516 0.000 1.253 69 Q HN 0.849 nan 8.270 nan 0.000 0.457 70 A N 4.034 126.715 122.820 -0.231 0.000 2.324 70 A HA 0.685 5.005 4.320 -0.000 0.000 0.330 70 A C -1.403 175.951 177.584 -0.385 0.000 1.165 70 A CA -0.479 51.394 52.037 -0.273 0.000 0.813 70 A CB 0.548 19.475 19.000 -0.122 0.000 1.197 70 A HN 0.742 nan 8.150 nan 0.000 0.484 71 F N 2.048 121.835 119.950 -0.271 0.000 2.361 71 F HA 0.483 5.010 4.527 -0.000 0.000 0.364 71 F C 0.010 175.746 175.800 -0.107 0.000 1.117 71 F CA -0.137 57.787 58.000 -0.126 0.000 1.071 71 F CB 1.477 40.410 39.000 -0.112 0.000 1.188 71 F HN 0.335 nan 8.300 nan 0.000 0.464 72 I N 4.515 125.181 120.570 0.160 0.000 2.362 72 I HA 0.422 4.592 4.170 -0.000 0.000 0.289 72 I C -0.287 175.951 176.117 0.203 0.000 0.994 72 I CA -0.786 60.625 61.300 0.184 0.000 1.158 72 I CB 1.353 39.526 38.000 0.289 0.000 1.315 72 I HN 0.431 nan 8.210 nan 0.000 0.451 73 R N 5.406 125.996 120.500 0.150 0.000 2.198 73 R HA 0.534 4.874 4.340 -0.000 0.000 0.339 73 R C -0.947 175.424 176.300 0.119 0.000 1.020 73 R CA -0.555 55.627 56.100 0.136 0.000 0.864 73 R CB 1.508 31.859 30.300 0.085 0.000 1.105 73 R HN 0.369 nan 8.270 nan 0.000 0.463 74 V N 2.141 122.142 119.914 0.145 0.000 2.435 74 V HA 0.207 4.327 4.120 -0.000 0.000 0.290 74 V C 0.084 176.201 176.094 0.039 0.000 1.030 74 V CA -0.471 61.872 62.300 0.071 0.000 0.881 74 V CB 1.830 33.676 31.823 0.039 0.000 0.983 74 V HN 0.682 nan 8.190 nan 0.000 0.445 75 S N 4.962 120.651 115.700 -0.018 0.000 2.429 75 S HA 0.601 5.071 4.470 -0.000 0.000 0.302 75 S C -0.615 173.942 174.600 -0.072 0.000 1.115 75 S CA -0.460 57.728 58.200 -0.019 0.000 1.095 75 S CB 0.578 63.772 63.200 -0.010 0.000 0.987 75 S HN 0.533 nan 8.310 nan 0.000 0.474 76 I N 4.705 125.248 120.570 -0.045 0.000 2.532 76 I HA 0.393 4.562 4.170 -0.000 0.000 0.292 76 I C 0.612 176.712 176.117 -0.028 0.000 1.014 76 I CA -0.438 60.813 61.300 -0.082 0.000 1.340 76 I CB 0.930 38.943 38.000 0.022 0.000 1.422 76 I HN 0.662 nan 8.210 nan 0.000 0.528 77 R N 4.770 125.257 120.500 -0.022 0.000 2.537 77 R HA 0.104 4.444 4.340 -0.000 0.000 0.280 77 R C 0.031 176.350 176.300 0.033 0.000 1.058 77 R CA -0.352 55.757 56.100 0.016 0.000 1.057 77 R CB 0.405 30.730 30.300 0.041 0.000 0.973 77 R HN 0.347 nan 8.270 nan 0.000 0.438 78 K N 3.288 123.705 120.400 0.029 0.000 2.111 78 K HA 0.193 4.513 4.320 -0.000 0.000 0.249 78 K C -1.330 175.294 176.600 0.039 0.000 1.157 78 K CA 0.197 56.504 56.287 0.032 0.000 1.048 78 K CB 0.129 32.642 32.500 0.022 0.000 1.498 78 K HN 0.659 nan 8.250 nan 0.000 0.344 79 A N 2.669 125.520 122.820 0.053 0.000 2.556 79 A HA 0.418 4.738 4.320 -0.000 0.000 0.294 79 A C -1.118 176.505 177.584 0.065 0.000 1.091 79 A CA -0.899 51.172 52.037 0.057 0.000 0.704 79 A CB 1.040 20.082 19.000 0.071 0.000 1.300 79 A HN 0.428 nan 8.150 nan 0.000 0.406 80 K N 0.955 121.388 120.400 0.055 0.000 2.451 80 K HA 0.302 4.621 4.320 -0.000 0.000 0.280 80 K C -0.309 176.337 176.600 0.077 0.000 1.020 80 K CA 1.331 57.652 56.287 0.056 0.000 1.008 80 K CB -0.034 32.489 32.500 0.039 0.000 0.917 80 K HN 0.603 nan 8.250 nan 0.000 0.478 81 D N 1.464 121.914 120.400 0.083 0.000 2.978 81 D HA -0.262 4.378 4.640 -0.000 0.000 0.205 81 D C 0.763 177.156 176.300 0.154 0.000 1.093 81 D CA 1.480 55.543 54.000 0.105 0.000 1.006 81 D CB -1.360 39.496 40.800 0.093 0.000 1.116 81 D HN 0.561 nan 8.370 nan 0.000 0.419 82 A N 0.305 123.218 122.820 0.154 0.000 1.902 82 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 82 A C 2.209 179.880 177.584 0.144 0.000 1.181 82 A CA 1.912 54.051 52.037 0.171 0.000 0.623 82 A CB -0.270 18.805 19.000 0.126 0.000 0.818 82 A HN 0.341 nan 8.150 nan 0.000 0.443 83 R N -0.707 119.877 120.500 0.140 0.000 2.075 83 R HA -0.092 4.248 4.340 -0.000 0.000 0.232 83 R C 2.032 178.414 176.300 0.137 0.000 1.126 83 R CA 1.357 57.563 56.100 0.177 0.000 0.963 83 R CB -0.213 30.224 30.300 0.228 0.000 0.858 83 R HN 0.477 nan 8.270 nan 0.000 0.435 84 E N 0.567 120.833 120.200 0.111 0.000 2.107 84 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 84 E C 1.546 178.175 176.600 0.048 0.000 0.982 84 E CA 0.970 57.410 56.400 0.067 0.000 0.809 84 E CB -0.154 29.583 29.700 0.062 0.000 0.756 84 E HN 0.283 nan 8.360 nan 0.000 0.459 85 D N 0.294 120.764 120.400 0.116 0.000 2.144 85 D HA -0.139 4.500 4.640 -0.000 0.000 0.199 85 D C 1.739 178.101 176.300 0.104 0.000 0.984 85 D CA 0.572 54.668 54.000 0.160 0.000 0.834 85 D CB -0.424 40.572 40.800 0.328 0.000 0.955 85 D HN 0.114 nan 8.370 nan 0.000 0.465 86 F N 1.738 121.585 119.950 -0.171 0.000 2.113 86 F HA -0.090 4.437 4.527 -0.000 0.000 0.297 86 F C 2.234 177.723 175.800 -0.518 0.000 1.103 86 F CA 1.351 59.019 58.000 -0.554 0.000 1.248 86 F CB -0.408 38.245 39.000 -0.579 0.000 0.999 86 F HN -0.060 nan 8.300 nan 0.000 0.475 87 A N 0.437 123.034 122.820 -0.373 0.000 1.908 87 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 87 A C 2.441 179.779 177.584 -0.409 0.000 1.181 87 A CA 2.013 53.809 52.037 -0.401 0.000 0.627 87 A CB -1.609 17.300 19.000 -0.150 0.000 0.818 87 A HN 0.507 nan 8.150 nan 0.000 0.445 88 A N -0.504 122.146 122.820 -0.283 0.000 1.877 88 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 88 A C 2.466 179.822 177.584 -0.381 0.000 1.186 88 A CA 2.197 54.089 52.037 -0.242 0.000 0.620 88 A CB -0.905 18.024 19.000 -0.118 0.000 0.822 88 A HN 0.481 nan 8.150 nan 0.000 0.443 89 S N -0.434 114.959 115.700 -0.511 0.000 2.355 89 S HA -0.122 4.348 4.470 -0.000 0.000 0.222 89 S C 1.880 175.549 174.600 -1.551 0.000 1.031 89 S CA 1.303 59.011 58.200 -0.821 0.000 0.993 89 S CB -0.597 62.228 63.200 -0.624 0.000 0.859 89 S HN 0.316 nan 8.310 nan 0.000 0.453 90 V N 2.391 121.345 119.914 -1.600 0.000 2.380 90 V HA -0.234 3.886 4.120 -0.000 0.000 0.251 90 V C 2.421 178.133 176.094 -0.637 0.000 1.063 90 V CA 1.744 63.303 62.300 -1.235 0.000 1.055 90 V CB -0.666 30.566 31.823 -0.985 0.000 0.657 90 V HN 0.414 nan 8.190 nan 0.000 0.455 91 R N -0.185 120.003 120.500 -0.519 0.000 2.189 91 R HA -0.096 4.244 4.340 -0.000 0.000 0.223 91 R C 1.980 178.144 176.300 -0.228 0.000 1.092 91 R CA 0.919 56.840 56.100 -0.297 0.000 0.989 91 R CB -0.193 29.964 30.300 -0.238 0.000 0.876 91 R HN 0.497 nan 8.270 nan 0.000 0.457 92 K N -0.644 119.573 120.400 -0.306 0.000 2.404 92 K HA 0.026 4.346 4.320 -0.000 0.000 0.194 92 K C -0.424 176.199 176.600 0.038 0.000 1.023 92 K CA 0.012 56.213 56.287 -0.144 0.000 1.094 92 K CB 0.442 32.865 32.500 -0.127 0.000 0.841 92 K HN 0.040 nan 8.250 nan 0.000 0.523 93 W N 1.994 123.272 121.300 -0.037 0.000 2.317 93 W HA 0.242 4.902 4.660 -0.000 0.000 0.327 93 W C -2.219 174.249 176.519 -0.085 0.000 1.036 93 W CA -2.953 54.384 57.345 -0.014 0.000 1.419 93 W CB 0.393 29.893 29.460 0.068 0.000 1.253 93 W HN -0.059 nan 8.180 nan 0.000 0.392 94 P HA -0.189 nan 4.420 nan 0.000 0.222 94 P C 1.496 178.747 177.300 -0.082 0.000 1.147 94 P CA 1.679 64.777 63.100 -0.003 0.000 0.790 94 P CB 0.287 31.980 31.700 -0.012 0.000 0.780 95 E N -0.354 119.744 120.200 -0.169 0.000 2.274 95 E HA -0.032 4.318 4.350 -0.000 0.000 0.194 95 E C 0.282 176.695 176.600 -0.313 0.000 0.996 95 E CA 0.607 56.779 56.400 -0.380 0.000 0.840 95 E CB -0.638 28.602 29.700 -0.767 0.000 0.772 95 E HN 0.065 nan 8.360 nan 0.000 0.491 96 V N 2.614 122.439 119.914 -0.149 0.000 2.389 96 V HA 0.014 4.134 4.120 -0.000 0.000 0.264 96 V C 1.078 177.160 176.094 -0.021 0.000 1.049 96 V CA -0.189 62.088 62.300 -0.037 0.000 0.932 96 V CB 0.969 32.861 31.823 0.114 0.000 1.011 96 V HN 0.073 nan 8.190 nan 0.000 0.475 97 L N 4.090 125.315 121.223 0.004 0.000 2.249 97 L HA 0.157 4.497 4.340 -0.000 0.000 0.207 97 L C 1.157 178.015 176.870 -0.021 0.000 1.090 97 L CA 1.151 55.998 54.840 0.013 0.000 0.802 97 L CB 0.035 42.148 42.059 0.090 0.000 0.947 97 L HN 0.853 nan 8.230 nan 0.000 0.453 98 S N -2.721 112.959 115.700 -0.033 0.000 2.588 98 S HA 0.623 5.093 4.470 -0.000 0.000 0.275 98 S C -1.108 173.382 174.600 -0.184 0.000 1.130 98 S CA -1.069 57.040 58.200 -0.152 0.000 0.855 98 S CB 1.892 65.059 63.200 -0.054 0.000 1.116 98 S HN 0.004 nan 8.310 nan 0.000 0.472 99 C N 2.288 121.313 119.300 -0.460 0.000 2.716 99 C HA 0.794 5.253 4.460 -0.000 0.000 0.366 99 C C -2.220 172.519 174.990 -0.417 0.000 1.073 99 C CA -0.569 58.317 59.018 -0.220 0.000 1.260 99 C CB -0.514 27.151 27.740 -0.126 0.000 1.755 99 C HN 0.799 nan 8.230 nan 0.000 0.475 100 F N 4.444 124.537 119.950 0.238 0.000 2.539 100 F HA 0.657 5.184 4.527 -0.000 0.000 0.318 100 F C 0.603 176.510 175.800 0.177 0.000 1.135 100 F CA -0.362 57.751 58.000 0.187 0.000 0.915 100 F CB 1.649 40.720 39.000 0.118 0.000 1.176 100 F HN 0.835 nan 8.300 nan 0.000 0.440 101 A N 4.895 127.848 122.820 0.222 0.000 2.454 101 A HA 0.667 4.987 4.320 -0.000 0.000 0.260 101 A C -0.568 176.995 177.584 -0.036 0.000 1.106 101 A CA -0.110 51.812 52.037 -0.191 0.000 0.780 101 A CB 0.081 18.908 19.000 -0.288 0.000 1.044 101 A HN 0.802 nan 8.150 nan 0.000 0.498 102 L N 1.607 122.780 121.223 -0.083 0.000 2.303 102 L HA 0.469 4.809 4.340 -0.000 0.000 0.266 102 L C 1.666 178.501 176.870 -0.058 0.000 1.011 102 L CA -0.362 54.460 54.840 -0.030 0.000 0.818 102 L CB 2.165 44.226 42.059 0.004 0.000 1.326 102 L HN 0.904 nan 8.230 nan 0.000 0.435 103 T N -3.145 111.385 114.554 -0.040 0.000 3.067 103 T HA 0.091 4.441 4.350 -0.000 0.000 0.261 103 T C 0.859 175.538 174.700 -0.036 0.000 1.110 103 T CA 0.418 62.495 62.100 -0.039 0.000 1.113 103 T CB 0.020 68.869 68.868 -0.031 0.000 0.917 103 T HN 0.668 nan 8.240 nan 0.000 0.499 104 G N 1.754 110.535 108.800 -0.033 0.000 2.714 104 G HA2 0.339 4.299 3.960 -0.000 0.000 0.197 104 G HA3 0.339 4.299 3.960 -0.000 0.000 0.197 104 G C 0.821 175.706 174.900 -0.026 0.000 1.449 104 G CA 0.122 45.206 45.100 -0.027 0.000 1.065 104 G HN 0.455 nan 8.290 nan 0.000 0.575 105 E N -0.959 119.230 120.200 -0.019 0.000 2.208 105 E HA -0.028 4.322 4.350 -0.000 0.000 0.193 105 E C 0.323 176.915 176.600 -0.013 0.000 0.988 105 E CA 0.840 57.231 56.400 -0.015 0.000 0.828 105 E CB -0.328 29.366 29.700 -0.010 0.000 0.763 105 E HN 0.162 nan 8.360 nan 0.000 0.478 106 T N 2.306 116.856 114.554 -0.007 0.000 2.761 106 T HA 0.040 4.390 4.350 -0.000 0.000 0.296 106 T C -0.045 174.641 174.700 -0.024 0.000 0.934 106 T CA -0.438 61.667 62.100 0.008 0.000 1.091 106 T CB 1.284 70.174 68.868 0.038 0.000 0.896 106 T HN 0.089 nan 8.240 nan 0.000 0.515 107 D N 1.836 122.215 120.400 -0.036 0.000 2.097 107 D HA -0.012 4.628 4.640 -0.000 0.000 0.197 107 D C -0.040 176.047 176.300 -0.354 0.000 0.984 107 D CA 1.589 55.487 54.000 -0.171 0.000 0.826 107 D CB 0.084 40.831 40.800 -0.088 0.000 0.973 107 D HN 0.586 nan 8.370 nan 0.000 0.460 108 Y N -0.724 119.614 120.300 0.063 0.000 2.406 108 Y HA 0.408 4.958 4.550 -0.000 0.000 0.340 108 Y C -0.645 175.359 175.900 0.174 0.000 0.975 108 Y CA -1.197 56.990 58.100 0.145 0.000 1.056 108 Y CB 1.975 40.560 38.460 0.208 0.000 1.210 108 Y HN -0.241 nan 8.280 nan 0.000 0.448 109 L N 4.536 125.983 121.223 0.373 0.000 2.272 109 L HA 0.624 4.964 4.340 -0.000 0.000 0.289 109 L C -1.663 175.427 176.870 0.366 0.000 1.032 109 L CA -0.512 54.536 54.840 0.347 0.000 0.810 109 L CB 0.499 42.756 42.059 0.330 0.000 1.205 109 L HN 0.491 nan 8.230 nan 0.000 0.422 110 L N 4.743 126.148 121.223 0.302 0.000 2.325 110 L HA 0.560 4.900 4.340 -0.000 0.000 0.278 110 L C -0.218 176.702 176.870 0.084 0.000 1.023 110 L CA -0.112 54.859 54.840 0.219 0.000 0.811 110 L CB 1.786 44.010 42.059 0.275 0.000 1.249 110 L HN 0.573 nan 8.230 nan 0.000 0.431 111 Q N 1.925 121.708 119.800 -0.029 0.000 2.341 111 Q HA 0.839 5.179 4.340 -0.000 0.000 0.268 111 Q C -1.061 174.816 176.000 -0.205 0.000 1.013 111 Q CA -0.592 55.026 55.803 -0.309 0.000 0.798 111 Q CB 2.407 30.956 28.738 -0.315 0.000 1.253 111 Q HN 0.764 nan 8.270 nan 0.000 0.457 112 A N 2.653 125.298 122.820 -0.291 0.000 2.498 112 A HA 0.844 5.164 4.320 -0.000 0.000 0.298 112 A C -1.655 175.646 177.584 -0.472 0.000 1.075 112 A CA -0.521 51.378 52.037 -0.229 0.000 0.714 112 A CB 1.126 20.103 19.000 -0.038 0.000 1.299 112 A HN 0.615 nan 8.150 nan 0.000 0.407 113 F N 0.294 119.938 119.950 -0.511 0.000 2.495 113 F HA 0.793 5.320 4.527 -0.000 0.000 0.327 113 F C -0.599 174.708 175.800 -0.822 0.000 1.103 113 F CA -0.186 57.572 58.000 -0.404 0.000 0.949 113 F CB 2.022 40.865 39.000 -0.262 0.000 1.142 113 F HN 0.482 nan 8.300 nan 0.000 0.457 114 F N -0.822 119.219 119.950 0.153 0.000 2.626 114 F HA 0.299 4.826 4.527 -0.000 0.000 0.311 114 F C 1.111 176.966 175.800 0.093 0.000 1.088 114 F CA -0.902 57.164 58.000 0.111 0.000 0.949 114 F CB 1.745 40.840 39.000 0.159 0.000 1.322 114 F HN 0.488 nan 8.300 nan 0.000 0.461 115 T N -2.664 112.036 114.554 0.244 0.000 2.821 115 T HA 0.077 4.427 4.350 -0.000 0.000 0.267 115 T C -0.107 174.671 174.700 0.130 0.000 1.046 115 T CA 1.760 63.944 62.100 0.140 0.000 1.139 115 T CB -0.451 68.469 68.868 0.088 0.000 0.871 115 T HN 0.697 nan 8.240 nan 0.000 0.454 119 A N 0.397 123.292 122.820 0.125 0.000 1.929 119 A HA 0.028 4.348 4.320 -0.000 0.000 0.216 119 A C 1.769 179.441 177.584 0.147 0.000 1.176 119 A CA 1.098 53.217 52.037 0.137 0.000 0.628 119 A CB -0.787 18.345 19.000 0.218 0.000 0.816 119 A HN 0.383 nan 8.150 nan 0.000 0.444 120 F N 1.072 120.895 119.950 -0.210 0.000 2.095 120 F HA -0.177 4.350 4.527 -0.000 0.000 0.298 120 F C 2.709 178.396 175.800 -0.189 0.000 1.104 120 F CA 1.855 59.472 58.000 -0.639 0.000 1.232 120 F CB -0.522 38.160 39.000 -0.530 0.000 0.987 120 F HN 0.240 nan 8.300 nan 0.000 0.475 121 S N -1.066 114.611 115.700 -0.039 0.000 2.382 121 S HA -0.236 4.234 4.470 -0.000 0.000 0.228 121 S C 1.951 176.467 174.600 -0.140 0.000 1.027 121 S CA 1.635 59.776 58.200 -0.098 0.000 0.991 121 S CB -0.596 62.618 63.200 0.023 0.000 0.823 121 S HN 0.616 nan 8.310 nan 0.000 0.469 122 H N -0.350 118.659 119.070 -0.102 0.000 2.353 122 H HA 0.027 4.582 4.556 -0.000 0.000 0.300 122 H C 1.652 176.916 175.328 -0.106 0.000 1.090 122 H CA 1.853 57.860 56.048 -0.069 0.000 1.327 122 H CB -0.621 29.142 29.762 0.002 0.000 1.383 122 H HN 0.530 nan 8.280 nan 0.000 0.508 123 F N 0.757 120.629 119.950 -0.130 0.000 2.075 123 F HA -0.204 4.323 4.527 -0.000 0.000 0.297 123 F C 2.181 177.763 175.800 -0.363 0.000 1.113 123 F CA 1.075 58.938 58.000 -0.227 0.000 1.218 123 F CB -0.771 38.155 39.000 -0.123 0.000 0.984 123 F HN -0.064 nan 8.300 nan 0.000 0.472 124 V N 1.052 120.571 119.914 -0.658 0.000 2.255 124 V HA -0.321 3.799 4.120 -0.000 0.000 0.247 124 V C 2.534 178.351 176.094 -0.462 0.000 1.051 124 V CA 2.245 64.137 62.300 -0.681 0.000 1.018 124 V CB -0.818 30.610 31.823 -0.657 0.000 0.641 124 V HN 0.405 nan 8.190 nan 0.000 0.445 125 L N -0.260 120.759 121.223 -0.340 0.000 2.072 125 L HA -0.081 4.259 4.340 -0.000 0.000 0.205 125 L C 2.055 178.792 176.870 -0.221 0.000 1.079 125 L CA 1.343 56.039 54.840 -0.239 0.000 0.752 125 L CB -0.545 41.392 42.059 -0.203 0.000 0.906 125 L HN 0.371 nan 8.230 nan 0.000 0.436 126 D N -1.869 118.392 120.400 -0.232 0.000 2.366 126 D HA -0.009 4.631 4.640 -0.000 0.000 0.205 126 D C 1.747 177.926 176.300 -0.202 0.000 1.022 126 D CA 0.748 54.646 54.000 -0.169 0.000 0.868 126 D CB 0.545 41.283 40.800 -0.103 0.000 0.953 126 D HN 0.193 nan 8.370 nan 0.000 0.514 127 T N 0.281 114.607 114.554 -0.380 0.000 3.138 127 T HA 0.066 4.416 4.350 -0.000 0.000 0.245 127 T C 1.580 175.947 174.700 -0.555 0.000 0.982 127 T CA -0.217 61.595 62.100 -0.480 0.000 1.134 127 T CB 0.198 68.639 68.868 -0.712 0.000 1.032 127 T HN -0.067 nan 8.240 nan 0.000 0.442 128 L N 1.699 122.390 121.223 -0.888 0.000 2.007 128 L HA 0.263 4.603 4.340 -0.000 0.000 0.205 128 L C 2.028 178.787 176.870 -0.185 0.000 1.073 128 L CA 1.749 56.222 54.840 -0.612 0.000 0.744 128 L CB -0.840 40.752 42.059 -0.779 0.000 0.898 128 L HN 0.208 nan 8.230 nan 0.000 0.435 129 L N -0.414 120.678 121.223 -0.219 0.000 2.291 129 L HA -0.087 4.253 4.340 -0.000 0.000 0.214 129 L C 2.280 179.122 176.870 -0.046 0.000 1.120 129 L CA 1.076 55.854 54.840 -0.104 0.000 0.799 129 L CB -0.649 41.339 42.059 -0.119 0.000 0.925 129 L HN 0.473 nan 8.230 nan 0.000 0.446 130 S N -2.575 113.089 115.700 -0.060 0.000 2.603 130 S HA -0.080 4.390 4.470 -0.000 0.000 0.220 130 S C 0.938 175.568 174.600 0.049 0.000 0.967 130 S CA -0.217 57.974 58.200 -0.015 0.000 0.920 130 S CB -0.543 62.630 63.200 -0.044 0.000 0.773 130 S HN 0.350 nan 8.310 nan 0.000 0.529 131 H N 2.847 121.922 119.070 0.008 0.000 3.004 131 H HA 0.017 4.573 4.556 -0.000 0.000 0.316 131 H C 1.465 176.779 175.328 -0.024 0.000 1.014 131 H CA 1.000 57.072 56.048 0.039 0.000 1.454 131 H CB 0.539 30.404 29.762 0.172 0.000 1.472 131 H HN 0.633 nan 8.280 nan 0.000 0.571 132 H N 2.036 121.078 119.070 -0.047 0.000 2.457 132 H HA -0.058 4.498 4.556 -0.000 0.000 0.297 132 H C 1.819 177.237 175.328 0.149 0.000 1.092 132 H CA 1.189 57.255 56.048 0.029 0.000 1.309 132 H CB -0.171 29.566 29.762 -0.042 0.000 1.382 132 H HN 0.609 nan 8.280 nan 0.000 0.535 133 G N 0.607 109.439 108.800 0.054 0.000 2.777 133 G HA2 0.104 4.064 3.960 -0.000 0.000 0.211 133 G HA3 0.104 4.064 3.960 -0.000 0.000 0.211 133 G C -0.011 174.886 174.900 -0.005 0.000 1.149 133 G CA 0.236 45.409 45.100 0.121 0.000 0.785 133 G HN 0.278 nan 8.290 nan 0.000 0.536 134 V N 1.016 120.937 119.914 0.010 0.000 2.406 134 V HA 0.175 4.295 4.120 -0.000 0.000 0.272 134 V C 1.150 177.215 176.094 -0.047 0.000 1.043 134 V CA -0.303 61.925 62.300 -0.121 0.000 0.915 134 V CB 1.485 33.257 31.823 -0.085 0.000 0.988 134 V HN 0.453 nan 8.190 nan 0.000 0.466 135 Q N 3.492 123.253 119.800 -0.064 0.000 2.061 135 Q HA 0.016 4.355 4.340 -0.000 0.000 0.195 135 Q C 0.304 176.289 176.000 -0.025 0.000 0.967 135 Q CA 1.268 57.055 55.803 -0.028 0.000 0.829 135 Q CB 0.465 29.190 28.738 -0.022 0.000 0.900 135 Q HN 0.800 nan 8.270 nan 0.000 0.450 136 D N -1.845 118.534 120.400 -0.035 0.000 2.622 136 D HA 0.615 5.255 4.640 -0.000 0.000 0.255 136 D C -2.046 174.244 176.300 -0.017 0.000 1.246 136 D CA -0.088 53.900 54.000 -0.021 0.000 0.795 136 D CB 2.083 42.879 40.800 -0.007 0.000 1.369 136 D HN 0.271 nan 8.370 nan 0.000 0.425 137 A N 1.066 123.887 122.820 0.002 0.000 2.515 137 A HA 0.749 5.069 4.320 -0.000 0.000 0.298 137 A C -1.460 176.155 177.584 0.051 0.000 1.059 137 A CA -0.644 51.412 52.037 0.032 0.000 0.698 137 A CB 1.721 20.741 19.000 0.035 0.000 1.289 137 A HN 0.455 nan 8.150 nan 0.000 0.404 138 Q N 0.418 120.259 119.800 0.068 0.000 2.379 138 Q HA 0.830 5.170 4.340 -0.000 0.000 0.278 138 Q C -1.168 174.869 176.000 0.062 0.000 1.068 138 Q CA -0.793 55.053 55.803 0.072 0.000 0.816 138 Q CB 2.126 30.893 28.738 0.048 0.000 1.387 138 Q HN 0.479 nan 8.270 nan 0.000 0.413 139 S N 0.769 116.487 115.700 0.030 0.000 2.599 139 S HA 0.752 5.222 4.470 -0.000 0.000 0.287 139 S C -0.998 173.380 174.600 -0.369 0.000 1.105 139 S CA -0.764 57.332 58.200 -0.174 0.000 0.899 139 S CB 2.056 65.112 63.200 -0.239 0.000 1.100 139 S HN 0.589 nan 8.310 nan 0.000 0.482 140 S N 0.542 115.929 115.700 -0.523 0.000 2.568 140 S HA 0.836 5.306 4.470 -0.000 0.000 0.293 140 S C -1.473 172.702 174.600 -0.709 0.000 1.089 140 S CA -0.572 57.379 58.200 -0.415 0.000 0.945 140 S CB 0.613 63.731 63.200 -0.136 0.000 1.077 140 S HN 0.514 nan 8.310 nan 0.000 0.485 141 F N 0.276 120.218 119.950 -0.014 0.000 2.593 141 F HA 0.511 5.038 4.527 -0.000 0.000 0.320 141 F C -0.181 175.631 175.800 0.020 0.000 1.060 141 F CA -1.130 56.849 58.000 -0.036 0.000 0.940 141 F CB 1.003 39.917 39.000 -0.144 0.000 1.268 141 F HN 0.142 nan 8.300 nan 0.000 0.475 142 V N 3.600 123.636 119.914 0.204 0.000 2.439 142 V HA 0.052 4.172 4.120 -0.000 0.000 0.271 142 V C 0.878 177.033 176.094 0.102 0.000 1.040 142 V CA 0.174 62.559 62.300 0.143 0.000 1.002 142 V CB 0.611 32.511 31.823 0.128 0.000 1.000 142 V HN 0.734 nan 8.190 nan 0.000 0.477 143 L N 3.656 124.925 121.223 0.076 0.000 2.209 143 L HA 0.222 4.562 4.340 -0.000 0.000 0.207 143 L C 1.042 177.940 176.870 0.047 0.000 1.094 143 L CA 0.941 55.813 54.840 0.053 0.000 0.790 143 L CB 0.030 42.112 42.059 0.039 0.000 0.932 143 L HN 0.577 nan 8.230 nan 0.000 0.447 144 K N 0.265 120.696 120.400 0.050 0.000 2.569 144 K HA 0.131 4.451 4.320 -0.000 0.000 0.259 144 K C -1.267 175.368 176.600 0.058 0.000 0.932 144 K CA -0.502 55.814 56.287 0.049 0.000 0.833 144 K CB 1.913 34.435 32.500 0.036 0.000 1.340 144 K HN -0.128 nan 8.250 nan 0.000 0.429 145 E N 5.843 126.084 120.200 0.068 0.000 2.130 145 E HA 0.117 4.467 4.350 -0.000 0.000 0.284 145 E C 0.384 177.029 176.600 0.075 0.000 1.018 145 E CA -0.499 55.951 56.400 0.083 0.000 0.817 145 E CB 0.622 30.380 29.700 0.098 0.000 1.078 145 E HN 0.495 nan 8.360 nan 0.000 0.396 146 I N 3.711 124.323 120.570 0.070 0.000 2.585 146 I HA 0.087 4.257 4.170 -0.000 0.000 0.254 146 I C 0.740 176.899 176.117 0.069 0.000 1.129 146 I CA 1.032 62.365 61.300 0.056 0.000 1.455 146 I CB -0.592 37.432 38.000 0.040 0.000 1.111 146 I HN 0.547 nan 8.210 nan 0.000 0.433 147 K N -0.083 120.374 120.400 0.096 0.000 2.557 147 K HA 0.334 4.654 4.320 -0.000 0.000 0.257 147 K C -1.569 175.147 176.600 0.194 0.000 0.933 147 K CA -0.527 55.825 56.287 0.108 0.000 0.820 147 K CB 1.771 34.315 32.500 0.074 0.000 1.330 147 K HN 0.007 nan 8.250 nan 0.000 0.432 148 H N 1.275 120.382 119.070 0.062 0.000 3.277 148 H HA 0.328 4.884 4.556 -0.000 0.000 0.329 148 H C -1.993 173.371 175.328 0.060 0.000 1.034 148 H CA -0.109 55.984 56.048 0.075 0.000 1.530 148 H CB 1.611 31.433 29.762 0.099 0.000 1.837 148 H HN 0.556 nan 8.280 nan 0.000 0.493 149 T N 1.987 116.353 114.554 -0.313 0.000 2.906 149 T HA 0.364 4.714 4.350 -0.000 0.000 0.295 149 T C 0.864 175.393 174.700 -0.284 0.000 1.075 149 T CA 0.109 62.038 62.100 -0.285 0.000 1.005 149 T CB 1.280 70.087 68.868 -0.102 0.000 1.136 149 T HN 0.679 nan 8.240 nan 0.000 0.498 150 T N -0.372 114.066 114.554 -0.193 0.000 3.040 150 T HA 0.271 4.621 4.350 -0.000 0.000 0.250 150 T C 0.694 175.366 174.700 -0.046 0.000 1.058 150 T CA -0.200 61.841 62.100 -0.097 0.000 0.988 150 T CB 0.031 68.856 68.868 -0.071 0.000 0.993 150 T HN 0.376 nan 8.240 nan 0.000 0.519 151 S N 2.297 117.970 115.700 -0.044 0.000 2.498 151 S HA 0.361 4.831 4.470 -0.000 0.000 0.281 151 S C 0.218 174.816 174.600 -0.004 0.000 1.265 151 S CA -0.496 57.693 58.200 -0.019 0.000 1.071 151 S CB -0.022 63.169 63.200 -0.015 0.000 0.894 151 S HN 0.403 nan 8.310 nan 0.000 0.491 152 L N 5.910 127.138 121.223 0.008 0.000 2.395 152 L HA 0.344 4.684 4.340 -0.000 0.000 0.269 152 L C -1.716 175.181 176.870 0.046 0.000 1.133 152 L CA -1.992 52.865 54.840 0.027 0.000 0.812 152 L CB 0.194 42.276 42.059 0.038 0.000 1.125 152 L HN 0.367 nan 8.230 nan 0.000 0.452 153 P HA 0.097 nan 4.420 nan 0.000 0.271 153 P C -0.038 177.371 177.300 0.182 0.000 1.216 153 P CA -0.063 63.095 63.100 0.096 0.000 0.771 153 P CB 1.245 32.998 31.700 0.088 0.000 0.864 154 L N 1.698 122.978 121.223 0.095 0.000 2.840 154 L HA 0.162 4.502 4.340 -0.000 0.000 0.249 154 L C 1.682 178.424 176.870 -0.212 0.000 1.119 154 L CA 0.053 54.861 54.840 -0.054 0.000 0.930 154 L CB -0.287 41.737 42.059 -0.058 0.000 1.295 154 L HN 0.201 nan 8.230 nan 0.000 0.534 155 N N 0.613 119.286 118.700 -0.046 0.000 2.453 155 N HA -0.158 4.582 4.740 -0.000 0.000 0.183 155 N C 1.740 177.215 175.510 -0.058 0.000 1.041 155 N CA 0.943 53.960 53.050 -0.054 0.000 0.900 155 N CB -0.272 38.217 38.487 0.003 0.000 0.961 155 N HN 0.548 nan 8.380 nan 0.000 0.443 156 H N 0.156 119.224 119.070 -0.003 0.000 2.489 156 H HA -0.042 4.514 4.556 -0.000 0.000 0.295 156 H C 1.609 176.936 175.328 -0.002 0.000 1.082 156 H CA 0.649 56.696 56.048 -0.003 0.000 1.295 156 H CB -0.632 29.128 29.762 -0.004 0.000 1.380 156 H HN 0.213 nan 8.280 nan 0.000 0.548 157 L N 0.606 121.515 121.223 -0.523 0.000 2.552 157 L HA 0.113 4.453 4.340 -0.000 0.000 0.227 157 L C 0.931 177.724 176.870 -0.128 0.000 1.146 157 L CA 0.150 54.815 54.840 -0.292 0.000 0.858 157 L CB -0.103 41.755 42.059 -0.335 0.000 0.969 157 L HN 0.097 nan 8.230 nan 0.000 0.451 158 L N 0.000 121.166 121.223 -0.096 0.000 2.949 158 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 158 L CA 0.000 54.810 54.840 -0.050 0.000 0.813 158 L CB 0.000 42.032 42.059 -0.045 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502