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 3fx3_1_B DATA FIRST_RESID 2 DATA SEQUENCE AHEAQKAIAR NSLLIRSLPE QHVDALLSQA VWRSYDRGET LFLQEEKAQA DATA SEQUENCE IHVVIDGWVK LFRXTPTGSE AVVSVFTRGE SFGEAVALRN TPYPVSAEAV DATA SEQUENCE TPCEVXHIPS PVFVSLXRRD PEICISILAT TFGHLHSLVA QLEQLKAQTG DATA SEQUENCE AQRVAEFLLE LcDCDTGAcE VTLPYDKXLI AGRLGXKPES LSRAFSRLKA DATA SEQUENCE AGVTVKRNHA EIEDIALLRD YAESDPADSW S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.331 177.584 -0.422 0.000 1.274 2 A CA 0.000 51.779 52.037 -0.429 0.000 0.836 2 A CB 0.000 18.628 19.000 -0.621 0.000 0.831 3 H N 0.272 119.230 119.070 -0.186 0.000 2.655 3 H HA -0.185 4.371 4.556 0.000 0.000 0.313 3 H C 1.039 176.245 175.328 -0.202 0.000 1.141 3 H CA 1.353 57.206 56.048 -0.324 0.000 1.138 3 H CB -1.371 27.985 29.762 -0.676 0.000 1.446 3 H HN 0.956 nan 8.280 nan 0.000 0.415 4 E N 0.425 120.591 120.200 -0.057 0.000 2.077 4 E HA -0.084 4.266 4.350 0.000 0.000 0.193 4 E C 2.238 178.835 176.600 -0.006 0.000 0.989 4 E CA 1.190 57.576 56.400 -0.023 0.000 0.800 4 E CB 0.084 29.765 29.700 -0.032 0.000 0.746 4 E HN 0.591 nan 8.360 nan 0.000 0.452 5 A N 0.340 123.147 122.820 -0.022 0.000 1.930 5 A HA -0.221 4.099 4.320 0.000 0.000 0.217 5 A C 2.020 179.608 177.584 0.007 0.000 1.175 5 A CA 1.493 53.523 52.037 -0.011 0.000 0.627 5 A CB -0.376 18.612 19.000 -0.021 0.000 0.815 5 A HN 0.210 nan 8.150 nan 0.000 0.443 6 Q N 0.028 119.821 119.800 -0.013 0.000 2.083 6 Q HA -0.043 4.297 4.340 0.000 0.000 0.198 6 Q C 1.964 178.074 176.000 0.183 0.000 0.969 6 Q CA 1.723 57.556 55.803 0.050 0.000 0.838 6 Q CB -0.239 28.436 28.738 -0.104 0.000 0.900 6 Q HN 0.673 nan 8.270 nan 0.000 0.436 7 K N 0.178 120.690 120.400 0.188 0.000 2.097 7 K HA -0.052 4.268 4.320 0.000 0.000 0.206 7 K C 2.048 178.715 176.600 0.112 0.000 1.049 7 K CA 1.057 57.478 56.287 0.224 0.000 0.933 7 K CB -0.210 32.410 32.500 0.200 0.000 0.717 7 K HN 0.200 nan 8.250 nan 0.000 0.442 8 A N 1.530 124.391 122.820 0.069 0.000 1.902 8 A HA -0.163 4.158 4.320 0.000 0.000 0.217 8 A C 2.112 179.718 177.584 0.036 0.000 1.181 8 A CA 1.311 53.371 52.037 0.039 0.000 0.623 8 A CB -0.591 18.422 19.000 0.022 0.000 0.818 8 A HN 0.172 nan 8.150 nan 0.000 0.443 9 I N -0.157 120.440 120.570 0.045 0.000 2.163 9 I HA -0.315 3.855 4.170 0.000 0.000 0.243 9 I C 2.946 179.083 176.117 0.034 0.000 1.085 9 I CA 1.174 62.495 61.300 0.036 0.000 1.347 9 I CB -0.339 37.686 38.000 0.042 0.000 1.044 9 I HN 0.360 nan 8.210 nan 0.000 0.408 10 A N 0.650 123.505 122.820 0.058 0.000 1.972 10 A HA -0.201 4.119 4.320 0.000 0.000 0.219 10 A C 2.310 179.892 177.584 -0.004 0.000 1.169 10 A CA 1.392 53.442 52.037 0.021 0.000 0.635 10 A CB -0.597 18.422 19.000 0.031 0.000 0.810 10 A HN 0.348 nan 8.150 nan 0.000 0.446 11 R N -0.736 119.770 120.500 0.011 0.000 2.241 11 R HA -0.116 4.224 4.340 0.000 0.000 0.224 11 R C 1.783 178.079 176.300 -0.006 0.000 1.101 11 R CA 1.203 57.302 56.100 -0.001 0.000 0.995 11 R CB -0.351 29.954 30.300 0.008 0.000 0.870 11 R HN 0.681 nan 8.270 nan 0.000 0.463 12 N N 0.754 119.452 118.700 -0.002 0.000 2.459 12 N HA -0.087 4.653 4.740 0.000 0.000 0.181 12 N C -0.018 175.493 175.510 0.002 0.000 1.046 12 N CA 0.389 53.438 53.050 -0.001 0.000 0.904 12 N CB 0.208 38.694 38.487 -0.001 0.000 0.964 12 N HN 0.114 nan 8.380 nan 0.000 0.444 13 S N -0.484 115.211 115.700 -0.009 0.000 2.585 13 S HA 0.029 4.500 4.470 0.000 0.000 0.273 13 S C 1.382 175.981 174.600 -0.001 0.000 1.339 13 S CA -0.710 57.485 58.200 -0.009 0.000 1.028 13 S CB 1.049 64.220 63.200 -0.048 0.000 0.906 13 S HN 0.237 nan 8.310 nan 0.000 0.528 14 L N 2.183 123.422 121.223 0.027 0.000 2.021 14 L HA -0.102 4.238 4.340 0.000 0.000 0.215 14 L C 2.237 179.110 176.870 0.005 0.000 1.074 14 L CA 1.989 56.861 54.840 0.054 0.000 0.760 14 L CB -1.064 41.038 42.059 0.072 0.000 0.889 14 L HN 0.871 nan 8.230 nan 0.000 0.433 15 L N -0.758 120.430 121.223 -0.058 0.000 1.990 15 L HA -0.242 4.098 4.340 0.000 0.000 0.213 15 L C 2.304 179.095 176.870 -0.133 0.000 1.072 15 L CA 2.007 56.770 54.840 -0.127 0.000 0.755 15 L CB -0.639 41.288 42.059 -0.221 0.000 0.889 15 L HN 0.269 nan 8.230 nan 0.000 0.432 16 I N -0.758 119.743 120.570 -0.115 0.000 2.406 16 I HA -0.145 4.025 4.170 0.000 0.000 0.249 16 I C 2.658 178.748 176.117 -0.045 0.000 1.122 16 I CA 1.024 62.265 61.300 -0.098 0.000 1.431 16 I CB -1.219 36.731 38.000 -0.083 0.000 1.087 16 I HN 0.333 nan 8.210 nan 0.000 0.424 17 R N 0.518 121.003 120.500 -0.026 0.000 2.159 17 R HA -0.097 4.243 4.340 0.000 0.000 0.237 17 R C 2.250 178.553 176.300 0.004 0.000 1.131 17 R CA 1.417 57.511 56.100 -0.011 0.000 0.982 17 R CB -0.140 30.154 30.300 -0.011 0.000 0.868 17 R HN 0.267 nan 8.270 nan 0.000 0.453 18 S N 0.459 116.169 115.700 0.016 0.000 2.489 18 S HA 0.077 4.547 4.470 0.000 0.000 0.228 18 S C 0.723 175.354 174.600 0.052 0.000 0.995 18 S CA 0.315 58.541 58.200 0.045 0.000 0.934 18 S CB 0.065 63.301 63.200 0.061 0.000 0.771 18 S HN 0.142 nan 8.310 nan 0.000 0.522 19 L N 2.696 123.939 121.223 0.033 0.000 2.395 19 L HA 0.311 4.651 4.340 0.000 0.000 0.269 19 L C -2.315 174.602 176.870 0.079 0.000 1.133 19 L CA -2.253 52.625 54.840 0.064 0.000 0.812 19 L CB -0.169 41.909 42.059 0.031 0.000 1.125 19 L HN -0.058 nan 8.230 nan 0.000 0.452 20 P HA 0.030 nan 4.420 nan 0.000 0.271 20 P C 0.196 177.550 177.300 0.090 0.000 1.220 20 P CA -0.329 62.845 63.100 0.123 0.000 0.768 20 P CB 0.475 32.297 31.700 0.204 0.000 0.848 21 E N 3.521 123.742 120.200 0.035 0.000 2.130 21 E HA -0.306 4.044 4.350 0.000 0.000 0.196 21 E C 1.323 177.905 176.600 -0.030 0.000 0.998 21 E CA 0.969 57.373 56.400 0.005 0.000 0.806 21 E CB -0.487 29.211 29.700 -0.004 0.000 0.738 21 E HN 0.509 nan 8.360 nan 0.000 0.459 22 Q N 0.530 120.272 119.800 -0.096 0.000 2.436 22 Q HA -0.154 4.186 4.340 0.000 0.000 0.209 22 Q C 1.003 176.821 176.000 -0.302 0.000 0.965 22 Q CA 1.249 56.923 55.803 -0.214 0.000 0.910 22 Q CB -0.185 28.373 28.738 -0.299 0.000 0.980 22 Q HN 0.563 nan 8.270 nan 0.000 0.491 23 H N -0.222 118.859 119.070 0.017 0.000 2.705 23 H HA 0.209 4.765 4.556 0.000 0.000 0.269 23 H C 2.036 177.370 175.328 0.011 0.000 0.998 23 H CA 0.296 56.357 56.048 0.021 0.000 1.193 23 H CB 0.804 30.588 29.762 0.038 0.000 1.485 23 H HN 0.055 nan 8.280 nan 0.000 0.521 24 V N 1.292 121.256 119.914 0.084 0.000 2.287 24 V HA -0.238 3.882 4.120 0.000 0.000 0.248 24 V C 1.973 178.087 176.094 0.033 0.000 1.053 24 V CA 2.049 64.373 62.300 0.039 0.000 1.027 24 V CB -0.179 31.654 31.823 0.016 0.000 0.646 24 V HN 0.307 nan 8.190 nan 0.000 0.447 25 D N 0.326 120.744 120.400 0.030 0.000 2.097 25 D HA -0.120 4.520 4.640 0.000 0.000 0.195 25 D C 2.230 178.557 176.300 0.044 0.000 0.989 25 D CA 1.690 55.710 54.000 0.033 0.000 0.827 25 D CB -0.417 40.394 40.800 0.019 0.000 0.966 25 D HN 0.430 nan 8.370 nan 0.000 0.456 26 A N 0.726 123.577 122.820 0.051 0.000 1.933 26 A HA -0.129 4.191 4.320 0.000 0.000 0.218 26 A C 2.271 179.887 177.584 0.054 0.000 1.175 26 A CA 1.065 53.137 52.037 0.059 0.000 0.628 26 A CB -0.747 18.301 19.000 0.080 0.000 0.814 26 A HN 0.306 nan 8.150 nan 0.000 0.444 27 L N -0.674 120.577 121.223 0.046 0.000 2.072 27 L HA -0.023 4.317 4.340 0.000 0.000 0.205 27 L C 2.267 179.130 176.870 -0.012 0.000 1.079 27 L CA 1.082 55.928 54.840 0.010 0.000 0.752 27 L CB -0.201 41.847 42.059 -0.019 0.000 0.906 27 L HN 0.380 nan 8.230 nan 0.000 0.436 28 L N -0.725 120.503 121.223 0.007 0.000 2.131 28 L HA -0.189 4.152 4.340 0.000 0.000 0.210 28 L C 2.451 179.390 176.870 0.115 0.000 1.092 28 L CA 1.077 55.940 54.840 0.038 0.000 0.759 28 L CB -0.520 41.591 42.059 0.086 0.000 0.903 28 L HN 0.232 nan 8.230 nan 0.000 0.435 29 S N -0.829 114.934 115.700 0.105 0.000 2.507 29 S HA -0.129 4.342 4.470 0.000 0.000 0.235 29 S C 1.559 176.231 174.600 0.120 0.000 0.988 29 S CA 0.843 59.122 58.200 0.133 0.000 0.944 29 S CB -0.073 63.178 63.200 0.085 0.000 0.762 29 S HN 0.493 nan 8.310 nan 0.000 0.526 30 Q N 0.422 120.260 119.800 0.063 0.000 2.220 30 Q HA 0.382 4.722 4.340 0.000 0.000 0.205 30 Q C 0.324 176.313 176.000 -0.018 0.000 0.865 30 Q CA -0.377 55.447 55.803 0.034 0.000 0.960 30 Q CB 0.482 29.230 28.738 0.017 0.000 1.097 30 Q HN 0.432 nan 8.270 nan 0.000 0.493 31 A N 0.644 123.427 122.820 -0.062 0.000 2.425 31 A HA 0.325 4.645 4.320 0.000 0.000 0.242 31 A C -0.038 177.382 177.584 -0.273 0.000 1.077 31 A CA -0.178 51.685 52.037 -0.288 0.000 0.781 31 A CB 0.596 19.216 19.000 -0.635 0.000 1.020 31 A HN 0.117 nan 8.150 nan 0.000 0.494 32 V N 1.486 121.223 119.914 -0.295 0.000 2.370 32 V HA 0.279 4.399 4.120 0.000 0.000 0.283 32 V C -0.930 175.049 176.094 -0.192 0.000 1.023 32 V CA -0.221 62.007 62.300 -0.120 0.000 0.857 32 V CB 0.775 32.603 31.823 0.008 0.000 0.985 32 V HN 0.848 nan 8.190 nan 0.000 0.443 33 W N 5.371 126.704 121.300 0.054 0.000 2.361 33 W HA 0.725 5.385 4.660 0.000 0.000 0.309 33 W C 0.358 176.904 176.519 0.044 0.000 1.122 33 W CA -0.597 56.759 57.345 0.019 0.000 1.208 33 W CB 0.979 30.378 29.460 -0.101 0.000 1.246 33 W HN 0.255 nan 8.180 nan 0.000 0.490 34 R N 1.796 122.459 120.500 0.272 0.000 2.744 34 R HA 0.598 4.938 4.340 0.000 0.000 0.279 34 R C -0.796 175.518 176.300 0.023 0.000 0.977 34 R CA -1.165 54.998 56.100 0.105 0.000 0.906 34 R CB 2.122 32.495 30.300 0.122 0.000 1.197 34 R HN 0.321 nan 8.270 nan 0.000 0.463 35 S N 1.223 116.818 115.700 -0.174 0.000 2.549 35 S HA 0.685 5.155 4.470 0.000 0.000 0.297 35 S C -1.256 173.110 174.600 -0.391 0.000 1.115 35 S CA -0.449 57.679 58.200 -0.120 0.000 1.059 35 S CB 0.899 64.070 63.200 -0.049 0.000 1.046 35 S HN 0.354 nan 8.310 nan 0.000 0.506 36 Y N 0.674 121.023 120.300 0.082 0.000 2.406 36 Y HA 0.337 4.888 4.550 0.000 0.000 0.340 36 Y C -0.006 175.929 175.900 0.059 0.000 0.975 36 Y CA -1.128 57.016 58.100 0.072 0.000 1.056 36 Y CB 1.149 39.656 38.460 0.080 0.000 1.210 36 Y HN 0.500 nan 8.280 nan 0.000 0.448 37 D N 1.631 122.130 120.400 0.164 0.000 2.357 37 D HA 0.093 4.733 4.640 0.000 0.000 0.242 37 D C 0.197 176.571 176.300 0.123 0.000 1.153 37 D CA -0.489 53.579 54.000 0.113 0.000 0.918 37 D CB 0.698 41.542 40.800 0.072 0.000 1.181 37 D HN 0.464 nan 8.370 nan 0.000 0.435 38 R N 0.142 120.695 120.500 0.089 0.000 2.494 38 R HA 0.116 4.456 4.340 0.000 0.000 0.291 38 R C 0.992 177.322 176.300 0.050 0.000 0.953 38 R CA 1.131 57.271 56.100 0.068 0.000 1.098 38 R CB -0.310 30.016 30.300 0.043 0.000 0.911 38 R HN 0.691 nan 8.270 nan 0.000 0.407 39 G N 2.718 111.543 108.800 0.041 0.000 2.179 39 G HA2 -0.336 3.625 3.960 0.000 0.000 0.260 39 G HA3 -0.336 3.625 3.960 0.000 0.000 0.260 39 G C 0.009 174.937 174.900 0.046 0.000 0.977 39 G CA 0.430 45.543 45.100 0.022 0.000 0.641 39 G HN 0.695 nan 8.290 nan 0.000 0.533 40 E N 1.055 121.306 120.200 0.085 0.000 2.313 40 E HA 0.462 4.812 4.350 0.000 0.000 0.276 40 E C 0.193 176.843 176.600 0.085 0.000 1.031 40 E CA -0.155 56.320 56.400 0.125 0.000 0.857 40 E CB 0.405 30.242 29.700 0.229 0.000 1.040 40 E HN 0.116 nan 8.360 nan 0.000 0.408 41 T N 4.849 119.447 114.554 0.074 0.000 2.870 41 T HA 0.063 4.413 4.350 0.000 0.000 0.300 41 T C 0.959 175.636 174.700 -0.039 0.000 0.989 41 T CA -0.304 61.794 62.100 -0.004 0.000 1.139 41 T CB 0.548 69.431 68.868 0.026 0.000 0.920 41 T HN 0.385 nan 8.240 nan 0.000 0.537 42 L N 2.988 124.037 121.223 -0.290 0.000 2.200 42 L HA 0.369 4.710 4.340 0.000 0.000 0.200 42 L C 0.240 177.056 176.870 -0.090 0.000 1.072 42 L CA 1.120 55.751 54.840 -0.348 0.000 0.787 42 L CB -0.174 41.526 42.059 -0.599 0.000 0.957 42 L HN 0.792 nan 8.230 nan 0.000 0.459 43 F N -3.230 116.589 119.950 -0.218 0.000 2.741 43 F HA 0.659 5.186 4.527 0.000 0.000 0.313 43 F C -1.384 174.281 175.800 -0.224 0.000 1.153 43 F CA -1.770 56.103 58.000 -0.211 0.000 0.931 43 F CB 0.760 39.524 39.000 -0.394 0.000 1.335 43 F HN -0.362 nan 8.300 nan 0.000 0.460 44 L N 1.737 123.057 121.223 0.163 0.000 2.342 44 L HA 0.471 4.811 4.340 0.000 0.000 0.271 44 L C -0.053 176.929 176.870 0.188 0.000 1.008 44 L CA -1.114 53.768 54.840 0.069 0.000 0.818 44 L CB 1.943 44.041 42.059 0.065 0.000 1.296 44 L HN 0.782 nan 8.230 nan 0.000 0.427 45 Q N 1.925 121.772 119.800 0.079 0.000 2.348 45 Q HA -0.130 4.210 4.340 0.000 0.000 0.331 45 Q C -0.045 176.038 176.000 0.138 0.000 1.099 45 Q CA 0.868 56.742 55.803 0.117 0.000 1.021 45 Q CB 0.353 29.103 28.738 0.019 0.000 1.166 45 Q HN 0.573 nan 8.270 nan 0.000 0.393 46 E N 0.050 120.341 120.200 0.152 0.000 4.086 46 E HA -0.212 4.138 4.350 0.000 0.000 0.363 46 E C -0.741 175.918 176.600 0.099 0.000 0.616 46 E CA 1.459 57.918 56.400 0.098 0.000 1.293 46 E CB -1.002 28.736 29.700 0.064 0.000 1.747 46 E HN 0.784 nan 8.360 nan 0.000 0.405 47 E N 1.200 121.512 120.200 0.187 0.000 2.392 47 E HA 0.218 4.569 4.350 0.000 0.000 0.256 47 E C 0.239 176.842 176.600 0.006 0.000 1.145 47 E CA -0.147 56.349 56.400 0.160 0.000 0.929 47 E CB 0.589 30.454 29.700 0.275 0.000 0.998 47 E HN 0.019 nan 8.360 nan 0.000 0.442 48 K N 0.561 120.923 120.400 -0.063 0.000 2.298 48 K HA 0.227 4.547 4.320 0.000 0.000 0.280 48 K C -0.567 175.784 176.600 -0.415 0.000 1.032 48 K CA -0.334 55.827 56.287 -0.210 0.000 0.958 48 K CB 0.908 33.337 32.500 -0.119 0.000 0.978 48 K HN 0.440 nan 8.250 nan 0.000 0.472 49 A N 3.756 126.185 122.820 -0.652 0.000 2.807 49 A HA 0.056 4.376 4.320 0.000 0.000 0.307 49 A C 0.402 177.784 177.584 -0.338 0.000 1.532 49 A CA -0.212 51.322 52.037 -0.838 0.000 1.215 49 A CB -0.122 18.362 19.000 -0.859 0.000 1.127 49 A HN 0.832 nan 8.150 nan 0.000 0.543 50 Q N 0.758 120.451 119.800 -0.178 0.000 2.319 50 Q HA 0.401 4.741 4.340 0.000 0.000 0.202 50 Q C 0.385 176.321 176.000 -0.106 0.000 0.896 50 Q CA 0.668 56.405 55.803 -0.110 0.000 0.942 50 Q CB 0.592 29.296 28.738 -0.057 0.000 1.083 50 Q HN 0.835 nan 8.270 nan 0.000 0.510 51 A N 0.463 123.195 122.820 -0.147 0.000 2.609 51 A HA 0.650 4.970 4.320 0.000 0.000 0.291 51 A C -1.452 175.807 177.584 -0.542 0.000 1.096 51 A CA -0.715 51.172 52.037 -0.251 0.000 0.684 51 A CB 1.174 20.078 19.000 -0.161 0.000 1.282 51 A HN 0.152 nan 8.150 nan 0.000 0.412 52 I N 1.805 122.053 120.570 -0.537 0.000 2.460 52 I HA 0.405 4.575 4.170 0.000 0.000 0.298 52 I C -0.541 175.102 176.117 -0.790 0.000 0.989 52 I CA -0.651 60.260 61.300 -0.648 0.000 1.173 52 I CB 1.490 39.277 38.000 -0.354 0.000 1.338 52 I HN 0.592 nan 8.210 nan 0.000 0.456 53 H N 4.905 123.681 119.070 -0.491 0.000 2.495 53 H HA 0.557 5.113 4.556 0.000 0.000 0.348 53 H C -1.028 173.891 175.328 -0.682 0.000 1.113 53 H CA -0.740 54.905 56.048 -0.672 0.000 1.195 53 H CB 2.298 31.437 29.762 -1.039 0.000 1.521 53 H HN 0.182 nan 8.280 nan 0.000 0.509 54 V N 3.461 123.160 119.914 -0.357 0.000 2.482 54 V HA 0.101 4.221 4.120 0.000 0.000 0.295 54 V C 0.222 176.246 176.094 -0.117 0.000 1.026 54 V CA -0.903 61.263 62.300 -0.223 0.000 0.856 54 V CB 1.904 33.602 31.823 -0.208 0.000 1.001 54 V HN 0.490 nan 8.190 nan 0.000 0.424 55 V N 6.099 126.013 119.914 0.000 0.000 2.521 55 V HA 0.154 4.274 4.120 0.000 0.000 0.286 55 V C 1.084 177.187 176.094 0.014 0.000 1.034 55 V CA 0.140 62.463 62.300 0.039 0.000 1.045 55 V CB 0.988 32.856 31.823 0.076 0.000 0.974 55 V HN 0.691 nan 8.190 nan 0.000 0.480 56 I N 2.309 122.905 120.570 0.044 0.000 2.927 56 I HA 0.249 4.419 4.170 0.000 0.000 0.268 56 I C 0.655 176.793 176.117 0.034 0.000 1.153 56 I CA 0.959 62.300 61.300 0.068 0.000 1.459 56 I CB -0.311 37.782 38.000 0.154 0.000 1.149 56 I HN 0.734 nan 8.210 nan 0.000 0.443 57 D N -1.065 119.355 120.400 0.033 0.000 2.717 57 D HA 0.511 5.151 4.640 0.000 0.000 0.223 57 D C -0.173 176.136 176.300 0.016 0.000 1.240 57 D CA 0.642 54.650 54.000 0.013 0.000 0.801 57 D CB 1.947 42.773 40.800 0.042 0.000 1.556 57 D HN 0.338 nan 8.370 nan 0.000 0.462 58 G N 0.664 109.456 108.800 -0.014 0.000 2.627 58 G HA2 -0.090 3.870 3.960 0.000 0.000 0.214 58 G HA3 -0.090 3.870 3.960 0.000 0.000 0.214 58 G C -1.477 173.372 174.900 -0.086 0.000 1.331 58 G CA -0.366 44.774 45.100 0.066 0.000 0.891 58 G HN 0.411 nan 8.290 nan 0.000 0.539 59 W N -0.914 120.438 121.300 0.086 0.000 2.739 59 W HA 0.619 5.279 4.660 0.000 0.000 0.331 59 W C -0.166 176.383 176.519 0.050 0.000 1.049 59 W CA -0.778 56.613 57.345 0.077 0.000 1.234 59 W CB 2.472 31.972 29.460 0.066 0.000 1.404 59 W HN 0.403 nan 8.180 nan 0.000 0.477 60 V N 3.905 123.962 119.914 0.237 0.000 2.555 60 V HA 0.472 4.592 4.120 0.000 0.000 0.302 60 V C -0.171 175.966 176.094 0.071 0.000 1.038 60 V CA -1.339 61.019 62.300 0.097 0.000 0.887 60 V CB 1.556 33.395 31.823 0.026 0.000 0.991 60 V HN 0.467 nan 8.190 nan 0.000 0.434 61 K N 4.048 124.466 120.400 0.029 0.000 2.164 61 K HA 0.800 5.120 4.320 0.000 0.000 0.258 61 K C -1.671 174.933 176.600 0.008 0.000 0.951 61 K CA -0.781 55.525 56.287 0.030 0.000 0.844 61 K CB 1.829 34.362 32.500 0.056 0.000 1.099 61 K HN 0.320 nan 8.250 nan 0.000 0.435 62 L N 3.807 125.028 121.223 -0.004 0.000 2.329 62 L HA 0.589 4.929 4.340 0.000 0.000 0.279 62 L C -0.849 176.085 176.870 0.107 0.000 1.014 62 L CA -0.333 54.479 54.840 -0.045 0.000 0.814 62 L CB 0.902 42.939 42.059 -0.037 0.000 1.257 62 L HN 0.807 nan 8.230 nan 0.000 0.424 63 F N 0.701 120.609 119.950 -0.069 0.000 2.654 63 F HA 0.869 5.396 4.527 0.000 0.000 0.308 63 F C -0.452 175.341 175.800 -0.011 0.000 1.108 63 F CA -1.288 56.688 58.000 -0.041 0.000 0.957 63 F CB 1.371 40.337 39.000 -0.055 0.000 1.309 63 F HN 0.523 nan 8.300 nan 0.000 0.446 67 P HA 0.164 nan 4.420 nan 0.000 0.227 67 P C 1.498 178.811 177.300 0.021 0.000 1.161 67 P CA 0.579 63.693 63.100 0.024 0.000 0.788 67 P CB -0.017 31.695 31.700 0.020 0.000 0.822 68 T N -1.348 113.217 114.554 0.018 0.000 3.025 68 T HA 0.055 4.405 4.350 0.000 0.000 0.270 68 T C 1.416 176.126 174.700 0.016 0.000 1.126 68 T CA 1.543 63.651 62.100 0.014 0.000 1.105 68 T CB -0.866 68.008 68.868 0.011 0.000 0.884 68 T HN 0.333 nan 8.240 nan 0.000 0.522 69 G N 0.476 109.290 108.800 0.024 0.000 2.141 69 G HA2 -0.214 3.747 3.960 0.000 0.000 0.231 69 G HA3 -0.214 3.747 3.960 0.000 0.000 0.231 69 G C 0.251 175.167 174.900 0.027 0.000 0.984 69 G CA 0.172 45.289 45.100 0.028 0.000 0.660 69 G HN 0.541 nan 8.290 nan 0.000 0.525 70 S N 0.490 116.204 115.700 0.024 0.000 2.585 70 S HA 0.457 4.927 4.470 0.000 0.000 0.277 70 S C 0.252 174.873 174.600 0.036 0.000 1.241 70 S CA -0.526 57.681 58.200 0.013 0.000 1.041 70 S CB 1.270 64.471 63.200 0.002 0.000 0.987 70 S HN 0.395 nan 8.310 nan 0.000 0.512 71 E N 1.751 121.954 120.200 0.005 0.000 2.217 71 E HA 0.303 4.653 4.350 0.000 0.000 0.279 71 E C -0.479 176.136 176.600 0.025 0.000 1.068 71 E CA -0.265 56.151 56.400 0.026 0.000 0.882 71 E CB 0.629 30.189 29.700 -0.233 0.000 1.039 71 E HN 0.578 nan 8.360 nan 0.000 0.418 72 A N 4.039 126.919 122.820 0.099 0.000 2.294 72 A HA 0.261 4.582 4.320 0.000 0.000 0.316 72 A C 0.062 177.712 177.584 0.111 0.000 1.359 72 A CA -0.660 51.419 52.037 0.070 0.000 0.956 72 A CB 0.450 19.487 19.000 0.062 0.000 1.155 72 A HN 0.444 nan 8.150 nan 0.000 0.544 73 V N 3.999 123.949 119.914 0.060 0.000 2.529 73 V HA 0.003 4.123 4.120 0.000 0.000 0.292 73 V C 1.267 177.387 176.094 0.044 0.000 1.028 73 V CA 0.346 62.688 62.300 0.070 0.000 1.074 73 V CB 1.027 32.849 31.823 -0.001 0.000 0.958 73 V HN 0.722 nan 8.190 nan 0.000 0.481 74 V N 3.497 123.444 119.914 0.054 0.000 2.922 74 V HA 0.155 4.275 4.120 0.000 0.000 0.242 74 V C 0.631 176.711 176.094 -0.023 0.000 1.094 74 V CA 1.066 63.381 62.300 0.025 0.000 1.106 74 V CB 0.636 32.487 31.823 0.048 0.000 0.799 74 V HN 0.944 nan 8.190 nan 0.000 0.474 75 S N -0.956 114.708 115.700 -0.060 0.000 2.567 75 S HA 0.643 5.113 4.470 0.000 0.000 0.270 75 S C -1.041 173.414 174.600 -0.242 0.000 1.152 75 S CA -0.590 57.484 58.200 -0.210 0.000 0.835 75 S CB 2.274 65.279 63.200 -0.326 0.000 1.115 75 S HN 0.329 nan 8.310 nan 0.000 0.459 76 V N -0.829 118.877 119.914 -0.346 0.000 2.656 76 V HA 0.919 5.039 4.120 0.000 0.000 0.307 76 V C -1.488 174.376 176.094 -0.383 0.000 1.051 76 V CA -0.736 61.462 62.300 -0.171 0.000 0.893 76 V CB 0.966 32.861 31.823 0.119 0.000 0.999 76 V HN 0.759 nan 8.190 nan 0.000 0.426 77 F N 1.417 121.410 119.950 0.071 0.000 2.577 77 F HA 0.887 5.414 4.527 0.000 0.000 0.318 77 F C 0.526 176.208 175.800 -0.197 0.000 1.065 77 F CA -0.311 57.669 58.000 -0.033 0.000 0.929 77 F CB 2.564 41.517 39.000 -0.078 0.000 1.237 77 F HN 0.850 nan 8.300 nan 0.000 0.468 78 T N 0.052 114.483 114.554 -0.205 0.000 2.654 78 T HA 0.394 4.744 4.350 0.000 0.000 0.289 78 T C -1.081 173.448 174.700 -0.284 0.000 1.062 78 T CA -0.993 60.732 62.100 -0.625 0.000 1.041 78 T CB 1.104 68.944 68.868 -1.714 0.000 1.417 78 T HN 0.729 nan 8.240 nan 0.000 0.510 79 R N 0.611 120.927 120.500 -0.306 0.000 2.583 79 R HA 0.372 4.713 4.340 0.000 0.000 0.274 79 R C 0.913 177.162 176.300 -0.084 0.000 0.998 79 R CA 0.932 56.951 56.100 -0.135 0.000 1.081 79 R CB -0.690 29.545 30.300 -0.108 0.000 0.940 79 R HN 1.106 nan 8.270 nan 0.000 0.413 80 G N 1.676 110.456 108.800 -0.033 0.000 2.143 80 G HA2 -0.289 3.671 3.960 0.000 0.000 0.249 80 G HA3 -0.289 3.671 3.960 0.000 0.000 0.249 80 G C -0.449 174.454 174.900 0.006 0.000 0.981 80 G CA 0.448 45.540 45.100 -0.014 0.000 0.665 80 G HN 0.723 nan 8.290 nan 0.000 0.528 81 E N 0.428 120.644 120.200 0.027 0.000 2.199 81 E HA 0.579 4.929 4.350 0.000 0.000 0.269 81 E C 0.096 176.709 176.600 0.022 0.000 0.899 81 E CA -0.187 56.259 56.400 0.076 0.000 0.772 81 E CB 1.748 31.582 29.700 0.225 0.000 1.155 81 E HN 0.414 nan 8.360 nan 0.000 0.408 82 S N 1.907 117.581 115.700 -0.044 0.000 2.651 82 S HA 0.810 5.280 4.470 0.000 0.000 0.291 82 S C -0.503 173.972 174.600 -0.208 0.000 1.141 82 S CA -0.738 57.368 58.200 -0.156 0.000 1.027 82 S CB 0.640 63.742 63.200 -0.163 0.000 1.043 82 S HN 0.506 nan 8.310 nan 0.000 0.530 83 F N -2.869 116.878 119.950 -0.339 0.000 2.741 83 F HA 0.797 5.324 4.527 0.000 0.000 0.313 83 F C 0.582 176.345 175.800 -0.062 0.000 1.153 83 F CA -0.470 57.315 58.000 -0.358 0.000 0.931 83 F CB 0.785 39.288 39.000 -0.828 0.000 1.335 83 F HN 1.124 nan 8.300 nan 0.000 0.460 84 G N 0.635 109.545 108.800 0.183 0.000 2.159 84 G HA2 -0.303 3.657 3.960 0.000 0.000 0.256 84 G HA3 -0.303 3.657 3.960 0.000 0.000 0.256 84 G C 0.406 175.310 174.900 0.007 0.000 0.977 84 G CA 0.582 45.776 45.100 0.157 0.000 0.652 84 G HN 0.843 nan 8.290 nan 0.000 0.531 85 E N 0.741 120.932 120.200 -0.016 0.000 2.038 85 E HA 0.155 4.505 4.350 0.000 0.000 0.195 85 E C 2.922 179.524 176.600 0.005 0.000 1.000 85 E CA 2.058 58.450 56.400 -0.013 0.000 0.803 85 E CB -0.490 29.213 29.700 0.004 0.000 0.750 85 E HN 0.876 nan 8.360 nan 0.000 0.448 86 A N 0.694 123.523 122.820 0.014 0.000 1.883 86 A HA -0.171 4.149 4.320 0.000 0.000 0.217 86 A C 2.485 180.056 177.584 -0.022 0.000 1.186 86 A CA 1.720 53.757 52.037 -0.000 0.000 0.624 86 A CB -0.973 18.035 19.000 0.013 0.000 0.822 86 A HN 0.215 nan 8.150 nan 0.000 0.444 87 V N -0.440 119.465 119.914 -0.015 0.000 2.548 87 V HA -0.044 4.076 4.120 0.000 0.000 0.249 87 V C 2.658 178.671 176.094 -0.136 0.000 1.055 87 V CA 2.049 64.308 62.300 -0.068 0.000 1.065 87 V CB -0.591 31.203 31.823 -0.049 0.000 0.681 87 V HN 0.592 nan 8.190 nan 0.000 0.462 88 A N -0.208 122.540 122.820 -0.121 0.000 1.898 88 A HA -0.054 4.266 4.320 0.000 0.000 0.216 88 A C 2.104 179.625 177.584 -0.105 0.000 1.181 88 A CA 1.860 53.812 52.037 -0.142 0.000 0.620 88 A CB -0.487 18.438 19.000 -0.125 0.000 0.819 88 A HN 0.566 nan 8.150 nan 0.000 0.442 89 L N -1.474 119.704 121.223 -0.075 0.000 2.217 89 L HA -0.055 4.286 4.340 0.000 0.000 0.211 89 L C 2.618 179.431 176.870 -0.094 0.000 1.107 89 L CA 0.907 55.693 54.840 -0.090 0.000 0.783 89 L CB -0.319 41.689 42.059 -0.086 0.000 0.919 89 L HN 0.304 nan 8.230 nan 0.000 0.442 90 R N -0.249 120.200 120.500 -0.085 0.000 2.240 90 R HA -0.020 4.320 4.340 0.000 0.000 0.203 90 R C 0.520 176.765 176.300 -0.093 0.000 1.011 90 R CA 0.132 56.184 56.100 -0.080 0.000 1.007 90 R CB -0.148 30.113 30.300 -0.064 0.000 0.911 90 R HN 0.198 nan 8.270 nan 0.000 0.468 91 N N 1.194 119.823 118.700 -0.118 0.000 2.725 91 N HA -0.151 4.589 4.740 0.000 0.000 0.251 91 N C -1.223 174.208 175.510 -0.132 0.000 1.031 91 N CA 1.185 54.154 53.050 -0.136 0.000 0.720 91 N CB -0.889 37.532 38.487 -0.110 0.000 0.930 91 N HN 0.387 nan 8.380 nan 0.000 0.543 92 T N -2.729 111.741 114.554 -0.141 0.000 2.952 92 T HA 0.756 5.106 4.350 0.000 0.000 0.286 92 T C -2.601 171.995 174.700 -0.173 0.000 1.024 92 T CA -1.818 60.210 62.100 -0.120 0.000 1.029 92 T CB 2.048 70.871 68.868 -0.075 0.000 1.094 92 T HN -0.064 nan 8.240 nan 0.000 0.515 93 P HA 0.206 nan 4.420 nan 0.000 0.271 93 P C -0.732 176.517 177.300 -0.084 0.000 1.218 93 P CA -0.452 62.573 63.100 -0.125 0.000 0.780 93 P CB 0.004 31.681 31.700 -0.039 0.000 0.901 94 Y N 3.445 123.719 120.300 -0.043 0.000 2.721 94 Y HA 0.006 4.556 4.550 0.000 0.000 0.329 94 Y C -0.878 175.036 175.900 0.023 0.000 1.211 94 Y CA -0.878 57.205 58.100 -0.028 0.000 1.512 94 Y CB -0.355 38.092 38.460 -0.022 0.000 1.249 94 Y HN 0.431 nan 8.280 nan 0.000 0.549 95 P HA 0.016 nan 4.420 nan 0.000 0.251 95 P C -0.457 176.905 177.300 0.103 0.000 1.223 95 P CA 0.714 63.890 63.100 0.127 0.000 0.796 95 P CB 0.401 32.162 31.700 0.103 0.000 1.068 96 V N -4.807 115.188 119.914 0.135 0.000 3.159 96 V HA 0.709 4.829 4.120 0.000 0.000 0.308 96 V C -0.435 175.613 176.094 -0.077 0.000 1.190 96 V CA -1.018 61.276 62.300 -0.010 0.000 1.037 96 V CB 1.681 33.501 31.823 -0.004 0.000 1.060 96 V HN -0.225 nan 8.190 nan 0.000 0.437 97 S N 0.709 116.099 115.700 -0.518 0.000 2.687 97 S HA 0.930 5.400 4.470 0.000 0.000 0.283 97 S C -0.047 173.965 174.600 -0.981 0.000 1.170 97 S CA -0.031 57.709 58.200 -0.766 0.000 1.008 97 S CB 1.539 64.126 63.200 -1.021 0.000 1.026 97 S HN 1.653 nan 8.310 nan 0.000 0.541 98 A N 1.379 123.522 122.820 -1.129 0.000 2.393 98 A HA 0.767 5.087 4.320 0.000 0.000 0.306 98 A C -0.781 176.510 177.584 -0.489 0.000 1.050 98 A CA -0.584 50.908 52.037 -0.909 0.000 0.724 98 A CB 1.256 19.344 19.000 -1.520 0.000 1.248 98 A HN 0.770 nan 8.150 nan 0.000 0.424 99 E N 1.405 121.503 120.200 -0.170 0.000 2.331 99 E HA 0.613 4.963 4.350 0.000 0.000 0.275 99 E C -0.513 176.057 176.600 -0.050 0.000 0.895 99 E CA -0.812 55.555 56.400 -0.056 0.000 0.753 99 E CB 1.999 31.774 29.700 0.125 0.000 1.216 99 E HN 1.035 nan 8.360 nan 0.000 0.434 100 A N 3.040 125.836 122.820 -0.040 0.000 2.492 100 A HA 0.213 4.533 4.320 0.000 0.000 0.254 100 A C 0.635 178.255 177.584 0.061 0.000 1.091 100 A CA -0.201 51.855 52.037 0.031 0.000 0.768 100 A CB 0.643 19.699 19.000 0.093 0.000 1.028 100 A HN 0.476 nan 8.150 nan 0.000 0.498 101 V N 2.408 122.383 119.914 0.101 0.000 2.825 101 V HA 0.023 4.143 4.120 0.000 0.000 0.246 101 V C 1.477 177.638 176.094 0.111 0.000 1.068 101 V CA 2.016 64.370 62.300 0.089 0.000 1.088 101 V CB -0.373 31.513 31.823 0.104 0.000 0.733 101 V HN 1.045 nan 8.190 nan 0.000 0.468 102 T N -2.608 112.051 114.554 0.175 0.000 2.910 102 T HA 0.545 4.895 4.350 0.000 0.000 0.287 102 T C -3.091 171.700 174.700 0.151 0.000 1.050 102 T CA -2.418 59.782 62.100 0.166 0.000 1.011 102 T CB 1.723 70.738 68.868 0.245 0.000 1.195 102 T HN -0.100 nan 8.240 nan 0.000 0.540 103 P HA 0.331 nan 4.420 nan 0.000 0.264 103 P C -0.780 176.611 177.300 0.151 0.000 1.183 103 P CA -0.315 62.863 63.100 0.130 0.000 0.763 103 P CB 0.078 31.837 31.700 0.097 0.000 0.807 104 C N 2.968 122.377 119.300 0.182 0.000 2.707 104 C HA 0.439 4.899 4.460 0.000 0.000 0.313 104 C C 0.011 175.128 174.990 0.211 0.000 1.209 104 C CA -0.365 58.768 59.018 0.193 0.000 1.635 104 C CB 1.693 29.566 27.740 0.222 0.000 2.206 104 C HN 0.550 nan 8.230 nan 0.000 0.485 105 E N 1.046 121.349 120.200 0.171 0.000 2.199 105 E HA 0.725 5.075 4.350 0.000 0.000 0.269 105 E C -1.041 175.665 176.600 0.176 0.000 0.899 105 E CA -0.327 56.182 56.400 0.183 0.000 0.772 105 E CB 1.994 31.777 29.700 0.139 0.000 1.155 105 E HN 0.431 nan 8.360 nan 0.000 0.408 109 I N 4.344 124.789 120.570 -0.208 0.000 2.312 109 I HA 0.203 4.373 4.170 0.000 0.000 0.290 109 I C -2.207 173.825 176.117 -0.142 0.000 1.008 109 I CA -2.530 58.651 61.300 -0.199 0.000 1.226 109 I CB 0.853 38.700 38.000 -0.254 0.000 1.371 109 I HN 0.165 nan 8.210 nan 0.000 0.468 110 P HA 0.139 nan 4.420 nan 0.000 0.268 110 P C 0.846 178.118 177.300 -0.046 0.000 1.204 110 P CA 0.184 63.244 63.100 -0.066 0.000 0.768 110 P CB 0.674 32.349 31.700 -0.042 0.000 0.842 111 S N 4.983 120.649 115.700 -0.056 0.000 2.365 111 S HA -0.125 4.345 4.470 0.000 0.000 0.225 111 S C -0.722 173.877 174.600 -0.003 0.000 1.039 111 S CA 1.901 60.086 58.200 -0.025 0.000 1.033 111 S CB -1.857 61.301 63.200 -0.071 0.000 0.887 111 S HN 0.574 nan 8.310 nan 0.000 0.447 112 P HA 0.016 nan 4.420 nan 0.000 0.220 112 P C 1.393 178.692 177.300 -0.002 0.000 1.148 112 P CA 0.540 63.625 63.100 -0.025 0.000 0.803 112 P CB -0.114 31.569 31.700 -0.030 0.000 0.782 113 V N -0.914 119.012 119.914 0.019 0.000 2.343 113 V HA -0.222 3.899 4.120 0.000 0.000 0.247 113 V C 2.127 178.284 176.094 0.106 0.000 1.051 113 V CA 1.650 63.973 62.300 0.040 0.000 1.036 113 V CB -1.126 30.710 31.823 0.022 0.000 0.654 113 V HN 0.040 nan 8.190 nan 0.000 0.451 114 F N 0.438 120.341 119.950 -0.078 0.000 2.149 114 F HA -0.037 4.490 4.527 0.000 0.000 0.294 114 F C 2.234 177.985 175.800 -0.082 0.000 1.095 114 F CA 1.296 59.246 58.000 -0.083 0.000 1.276 114 F CB -0.592 38.350 39.000 -0.096 0.000 1.023 114 F HN -0.046 nan 8.300 nan 0.000 0.480 115 V N 0.459 120.289 119.914 -0.139 0.000 2.343 115 V HA -0.282 3.838 4.120 0.000 0.000 0.247 115 V C 2.724 178.719 176.094 -0.165 0.000 1.051 115 V CA 2.103 64.257 62.300 -0.243 0.000 1.036 115 V CB -1.192 30.531 31.823 -0.166 0.000 0.654 115 V HN 0.554 nan 8.190 nan 0.000 0.451 116 S N -0.400 115.247 115.700 -0.088 0.000 2.383 116 S HA -0.077 4.393 4.470 0.000 0.000 0.227 116 S C 1.125 175.682 174.600 -0.072 0.000 1.026 116 S CA 0.438 58.597 58.200 -0.068 0.000 0.981 116 S CB -0.511 62.666 63.200 -0.039 0.000 0.818 116 S HN 0.310 nan 8.310 nan 0.000 0.472 120 R N 0.680 121.142 120.500 -0.063 0.000 2.127 120 R HA 0.046 4.386 4.340 0.000 0.000 0.217 120 R C -0.139 176.136 176.300 -0.042 0.000 1.074 120 R CA 1.085 57.158 56.100 -0.045 0.000 0.991 120 R CB 0.213 30.490 30.300 -0.037 0.000 0.895 120 R HN -0.092 nan 8.270 nan 0.000 0.450 121 D N -0.448 119.916 120.400 -0.059 0.000 2.330 121 D HA 0.124 4.764 4.640 0.000 0.000 0.249 121 D C -2.088 174.174 176.300 -0.062 0.000 1.306 121 D CA -2.062 51.907 54.000 -0.051 0.000 0.956 121 D CB 1.541 42.308 40.800 -0.055 0.000 1.261 121 D HN -0.146 nan 8.370 nan 0.000 0.544 122 P HA -0.046 nan 4.420 nan 0.000 0.230 122 P C 0.921 178.203 177.300 -0.029 0.000 1.158 122 P CA 0.400 63.472 63.100 -0.047 0.000 0.769 122 P CB 0.631 32.309 31.700 -0.036 0.000 0.807 123 E N 0.077 120.268 120.200 -0.016 0.000 2.204 123 E HA -0.105 4.245 4.350 0.000 0.000 0.195 123 E C 2.080 178.683 176.600 0.004 0.000 0.990 123 E CA 0.760 57.163 56.400 0.005 0.000 0.821 123 E CB -0.507 29.205 29.700 0.021 0.000 0.750 123 E HN 0.421 nan 8.360 nan 0.000 0.477 124 I N 0.184 120.732 120.570 -0.037 0.000 2.233 124 I HA -0.257 3.914 4.170 0.000 0.000 0.243 124 I C 2.776 178.877 176.117 -0.027 0.000 1.093 124 I CA 0.723 61.989 61.300 -0.057 0.000 1.380 124 I CB -0.341 37.548 38.000 -0.185 0.000 1.067 124 I HN 0.179 nan 8.210 nan 0.000 0.413 125 C N 1.402 120.667 119.300 -0.058 0.000 2.440 125 C HA -0.107 4.353 4.460 0.000 0.000 0.278 125 C C 2.751 177.737 174.990 -0.007 0.000 1.295 125 C CA 0.560 59.544 59.018 -0.057 0.000 1.738 125 C CB -0.925 26.754 27.740 -0.101 0.000 1.987 125 C HN 0.388 nan 8.230 nan 0.000 0.492 126 I N 0.973 121.548 120.570 0.008 0.000 2.208 126 I HA -0.188 3.982 4.170 0.000 0.000 0.245 126 I C 2.679 178.833 176.117 0.062 0.000 1.097 126 I CA 1.988 63.313 61.300 0.040 0.000 1.363 126 I CB -0.424 37.598 38.000 0.037 0.000 1.051 126 I HN 0.310 nan 8.210 nan 0.000 0.413 127 S N 0.829 116.563 115.700 0.057 0.000 2.368 127 S HA -0.105 4.365 4.470 0.000 0.000 0.225 127 S C 1.999 176.647 174.600 0.079 0.000 1.030 127 S CA 1.244 59.488 58.200 0.073 0.000 0.999 127 S CB -0.348 62.900 63.200 0.081 0.000 0.844 127 S HN 0.333 nan 8.310 nan 0.000 0.459 128 I N 1.064 121.677 120.570 0.072 0.000 2.226 128 I HA -0.177 3.993 4.170 0.000 0.000 0.245 128 I C 2.316 178.467 176.117 0.057 0.000 1.100 128 I CA 0.885 62.231 61.300 0.077 0.000 1.374 128 I CB -0.342 37.718 38.000 0.100 0.000 1.057 128 I HN 0.221 nan 8.210 nan 0.000 0.413 129 L N 1.115 122.363 121.223 0.042 0.000 2.093 129 L HA -0.091 4.250 4.340 0.000 0.000 0.208 129 L C 2.557 179.511 176.870 0.139 0.000 1.085 129 L CA 1.897 56.745 54.840 0.014 0.000 0.755 129 L CB -0.763 41.315 42.059 0.031 0.000 0.904 129 L HN 0.184 nan 8.230 nan 0.000 0.435 130 A N -1.464 121.463 122.820 0.178 0.000 1.883 130 A HA -0.235 4.085 4.320 0.000 0.000 0.217 130 A C 2.284 179.989 177.584 0.203 0.000 1.186 130 A CA 2.454 54.624 52.037 0.220 0.000 0.624 130 A CB -1.243 17.841 19.000 0.140 0.000 0.822 130 A HN 0.486 nan 8.150 nan 0.000 0.444 131 T N 0.093 114.729 114.554 0.137 0.000 2.746 131 T HA -0.149 4.201 4.350 0.000 0.000 0.267 131 T C 2.187 176.978 174.700 0.151 0.000 1.039 131 T CA 2.285 64.459 62.100 0.123 0.000 1.142 131 T CB -0.687 68.234 68.868 0.089 0.000 0.866 131 T HN 0.843 nan 8.240 nan 0.000 0.444 132 T N 0.180 114.792 114.554 0.097 0.000 2.904 132 T HA -0.017 4.334 4.350 0.000 0.000 0.267 132 T C 1.707 176.440 174.700 0.054 0.000 1.059 132 T CA 0.661 62.791 62.100 0.051 0.000 1.137 132 T CB -0.706 68.117 68.868 -0.075 0.000 0.879 132 T HN 0.204 nan 8.240 nan 0.000 0.467 133 F N 2.495 122.506 119.950 0.102 0.000 2.134 133 F HA 0.188 4.715 4.527 0.000 0.000 0.299 133 F C 2.795 178.713 175.800 0.197 0.000 1.097 133 F CA 0.907 58.979 58.000 0.120 0.000 1.264 133 F CB -1.082 37.994 39.000 0.127 0.000 1.001 133 F HN 0.342 nan 8.300 nan 0.000 0.479 134 G N -2.111 106.910 108.800 0.370 0.000 2.408 134 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 134 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 134 G C 1.612 176.694 174.900 0.303 0.000 1.150 134 G CA 0.917 46.193 45.100 0.294 0.000 0.776 134 G HN 0.463 nan 8.290 nan 0.000 0.542 135 H N -0.131 119.023 119.070 0.140 0.000 2.357 135 H HA 0.086 4.642 4.556 0.000 0.000 0.301 135 H C 2.624 178.008 175.328 0.093 0.000 1.082 135 H CA 0.650 56.757 56.048 0.098 0.000 1.342 135 H CB 0.036 29.836 29.762 0.063 0.000 1.389 135 H HN 0.268 nan 8.280 nan 0.000 0.511 136 L N 0.048 121.336 121.223 0.109 0.000 2.012 136 L HA -0.258 4.082 4.340 0.000 0.000 0.210 136 L C 2.697 179.580 176.870 0.022 0.000 1.073 136 L CA 1.183 56.019 54.840 -0.007 0.000 0.748 136 L CB -0.534 41.507 42.059 -0.029 0.000 0.891 136 L HN 0.487 nan 8.230 nan 0.000 0.431 137 H N -1.379 117.771 119.070 0.134 0.000 2.352 137 H HA -0.174 4.382 4.556 0.000 0.000 0.299 137 H C 2.595 177.980 175.328 0.095 0.000 1.097 137 H CA 1.859 57.971 56.048 0.106 0.000 1.311 137 H CB -0.053 29.769 29.762 0.100 0.000 1.377 137 H HN 0.312 nan 8.280 nan 0.000 0.504 138 S N 0.249 116.099 115.700 0.249 0.000 2.368 138 S HA -0.070 4.400 4.470 0.000 0.000 0.224 138 S C 2.346 177.035 174.600 0.148 0.000 1.029 138 S CA 0.638 58.951 58.200 0.189 0.000 0.988 138 S CB -0.261 63.060 63.200 0.202 0.000 0.838 138 S HN 0.284 nan 8.310 nan 0.000 0.462 139 L N 0.940 122.242 121.223 0.132 0.000 2.093 139 L HA -0.019 4.321 4.340 0.000 0.000 0.208 139 L C 2.562 179.463 176.870 0.051 0.000 1.085 139 L CA 0.841 55.726 54.840 0.075 0.000 0.755 139 L CB -0.619 41.445 42.059 0.008 0.000 0.904 139 L HN 0.231 nan 8.230 nan 0.000 0.435 140 V N 0.276 120.215 119.914 0.042 0.000 2.343 140 V HA -0.292 3.828 4.120 0.000 0.000 0.247 140 V C 2.770 178.898 176.094 0.057 0.000 1.051 140 V CA 1.873 64.194 62.300 0.034 0.000 1.036 140 V CB -0.807 31.022 31.823 0.009 0.000 0.654 140 V HN 0.479 nan 8.190 nan 0.000 0.451 141 A N -1.256 121.615 122.820 0.085 0.000 1.898 141 A HA -0.271 4.049 4.320 0.000 0.000 0.216 141 A C 2.194 179.815 177.584 0.062 0.000 1.181 141 A CA 1.833 53.918 52.037 0.079 0.000 0.620 141 A CB -0.474 18.582 19.000 0.093 0.000 0.819 141 A HN 0.590 nan 8.150 nan 0.000 0.442 142 Q N -0.697 119.142 119.800 0.065 0.000 2.084 142 Q HA -0.081 4.259 4.340 0.000 0.000 0.202 142 Q C 1.966 177.992 176.000 0.044 0.000 0.978 142 Q CA 1.281 57.117 55.803 0.055 0.000 0.844 142 Q CB -0.250 28.526 28.738 0.064 0.000 0.898 142 Q HN 0.682 nan 8.270 nan 0.000 0.426 143 L N 0.281 121.528 121.223 0.041 0.000 2.353 143 L HA -0.178 4.163 4.340 0.000 0.000 0.220 143 L C 2.024 178.911 176.870 0.028 0.000 1.133 143 L CA 0.716 55.574 54.840 0.031 0.000 0.798 143 L CB -0.053 42.021 42.059 0.025 0.000 0.922 143 L HN 0.196 nan 8.230 nan 0.000 0.445 144 E N -0.333 119.886 120.200 0.032 0.000 2.285 144 E HA -0.060 4.290 4.350 0.000 0.000 0.194 144 E C 0.514 177.130 176.600 0.026 0.000 0.997 144 E CA 0.282 56.699 56.400 0.029 0.000 0.845 144 E CB 0.307 30.028 29.700 0.034 0.000 0.782 144 E HN 0.399 nan 8.360 nan 0.000 0.491 145 Q N 0.453 120.270 119.800 0.028 0.000 2.243 145 Q HA 0.224 4.564 4.340 0.000 0.000 0.252 145 Q C -0.858 175.155 176.000 0.021 0.000 0.909 145 Q CA -0.865 54.953 55.803 0.025 0.000 0.922 145 Q CB 1.469 30.224 28.738 0.029 0.000 1.215 145 Q HN 0.149 nan 8.270 nan 0.000 0.427 146 L N 3.182 124.415 121.223 0.017 0.000 2.628 146 L HA -0.054 4.286 4.340 0.000 0.000 0.274 146 L C -0.373 176.505 176.870 0.013 0.000 1.209 146 L CA 0.993 55.841 54.840 0.013 0.000 0.930 146 L CB 0.048 42.113 42.059 0.011 0.000 1.183 146 L HN 0.407 nan 8.230 nan 0.000 0.492 147 K N 4.159 124.565 120.400 0.012 0.000 2.201 147 K HA 0.611 4.931 4.320 0.000 0.000 0.278 147 K C 0.307 176.910 176.600 0.005 0.000 1.027 147 K CA 0.479 56.773 56.287 0.010 0.000 0.909 147 K CB 1.393 33.899 32.500 0.010 0.000 1.062 147 K HN 0.729 nan 8.250 nan 0.000 0.465 148 A N 3.923 126.745 122.820 0.004 0.000 2.358 148 A HA 0.121 4.441 4.320 0.000 0.000 0.223 148 A C -0.014 177.566 177.584 -0.006 0.000 1.218 148 A CA -0.099 51.937 52.037 -0.001 0.000 0.942 148 A CB 0.058 19.057 19.000 -0.001 0.000 1.005 148 A HN 0.780 nan 8.150 nan 0.000 0.514 149 Q N 1.797 121.595 119.800 -0.004 0.000 2.315 149 Q HA 0.232 4.572 4.340 0.000 0.000 0.289 149 Q C 0.551 176.547 176.000 -0.007 0.000 1.044 149 Q CA 0.601 56.400 55.803 -0.007 0.000 0.920 149 Q CB 0.538 29.279 28.738 0.005 0.000 1.214 149 Q HN 0.590 nan 8.270 nan 0.000 0.392 150 T N -0.851 113.697 114.554 -0.009 0.000 2.788 150 T HA 0.207 4.557 4.350 0.000 0.000 0.287 150 T C 1.415 176.115 174.700 0.001 0.000 1.007 150 T CA -0.385 61.713 62.100 -0.003 0.000 1.005 150 T CB 0.973 69.845 68.868 0.005 0.000 1.012 150 T HN 0.677 nan 8.240 nan 0.000 0.530 151 G N 0.558 109.350 108.800 -0.014 0.000 2.529 151 G HA2 -0.163 3.797 3.960 0.000 0.000 0.219 151 G HA3 -0.163 3.797 3.960 0.000 0.000 0.219 151 G C 1.826 176.703 174.900 -0.038 0.000 1.177 151 G CA 1.112 46.187 45.100 -0.042 0.000 0.773 151 G HN 1.167 nan 8.290 nan 0.000 0.573 152 A N 0.131 122.954 122.820 0.005 0.000 1.908 152 A HA -0.124 4.196 4.320 0.000 0.000 0.218 152 A C 2.360 180.000 177.584 0.093 0.000 1.181 152 A CA 2.077 54.129 52.037 0.025 0.000 0.627 152 A CB -0.475 18.596 19.000 0.118 0.000 0.818 152 A HN 0.498 nan 8.150 nan 0.000 0.445 153 Q N -0.864 119.030 119.800 0.157 0.000 2.124 153 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 153 Q C 2.335 178.380 176.000 0.075 0.000 0.977 153 Q CA 1.495 57.385 55.803 0.144 0.000 0.850 153 Q CB -0.154 28.612 28.738 0.048 0.000 0.901 153 Q HN 0.642 nan 8.270 nan 0.000 0.429 154 R N -0.276 120.246 120.500 0.036 0.000 2.096 154 R HA -0.095 4.245 4.340 0.000 0.000 0.235 154 R C 2.250 178.581 176.300 0.052 0.000 1.127 154 R CA 1.146 57.265 56.100 0.032 0.000 0.968 154 R CB -0.187 30.111 30.300 -0.004 0.000 0.861 154 R HN 0.089 nan 8.270 nan 0.000 0.440 155 V N 0.855 120.771 119.914 0.004 0.000 2.379 155 V HA -0.179 3.941 4.120 0.000 0.000 0.245 155 V C 2.423 178.592 176.094 0.126 0.000 1.044 155 V CA 1.776 64.088 62.300 0.020 0.000 1.036 155 V CB -0.638 31.094 31.823 -0.152 0.000 0.664 155 V HN 0.379 nan 8.190 nan 0.000 0.453 156 A N 0.074 122.929 122.820 0.058 0.000 1.892 156 A HA -0.310 4.010 4.320 0.000 0.000 0.218 156 A C 2.185 179.820 177.584 0.085 0.000 1.188 156 A CA 2.347 54.412 52.037 0.046 0.000 0.631 156 A CB -0.562 18.454 19.000 0.027 0.000 0.822 156 A HN 0.540 nan 8.150 nan 0.000 0.447 157 E N -0.986 119.275 120.200 0.101 0.000 2.077 157 E HA -0.169 4.181 4.350 0.000 0.000 0.193 157 E C 1.641 178.318 176.600 0.130 0.000 0.989 157 E CA 1.456 57.915 56.400 0.099 0.000 0.800 157 E CB -0.437 29.321 29.700 0.096 0.000 0.746 157 E HN 0.594 nan 8.360 nan 0.000 0.452 158 F N 0.515 120.487 119.950 0.037 0.000 2.095 158 F HA -0.161 4.366 4.527 0.000 0.000 0.298 158 F C 1.801 177.650 175.800 0.081 0.000 1.104 158 F CA 1.493 59.528 58.000 0.060 0.000 1.232 158 F CB -0.272 38.761 39.000 0.055 0.000 0.987 158 F HN 0.025 nan 8.300 nan 0.000 0.475 159 L N -0.186 121.102 121.223 0.107 0.000 2.042 159 L HA -0.256 4.084 4.340 0.000 0.000 0.210 159 L C 2.517 179.357 176.870 -0.049 0.000 1.076 159 L CA 1.316 56.164 54.840 0.014 0.000 0.749 159 L CB -0.838 41.293 42.059 0.120 0.000 0.893 159 L HN 0.251 nan 8.230 nan 0.000 0.432 160 L N -0.359 120.857 121.223 -0.012 0.000 2.046 160 L HA -0.240 4.101 4.340 0.000 0.000 0.208 160 L C 2.592 179.437 176.870 -0.042 0.000 1.077 160 L CA 1.377 56.209 54.840 -0.013 0.000 0.747 160 L CB -0.403 41.663 42.059 0.012 0.000 0.896 160 L HN 0.277 nan 8.230 nan 0.000 0.432 161 E N 0.400 120.558 120.200 -0.070 0.000 2.110 161 E HA -0.206 4.144 4.350 0.000 0.000 0.193 161 E C 2.253 178.773 176.600 -0.132 0.000 0.988 161 E CA 0.947 57.295 56.400 -0.086 0.000 0.804 161 E CB -0.053 29.600 29.700 -0.079 0.000 0.745 161 E HN 0.426 nan 8.360 nan 0.000 0.458 162 L N 0.287 121.380 121.223 -0.216 0.000 2.201 162 L HA -0.073 4.267 4.340 0.000 0.000 0.212 162 L C 0.907 177.727 176.870 -0.083 0.000 1.105 162 L CA -0.108 54.622 54.840 -0.183 0.000 0.775 162 L CB -0.219 41.710 42.059 -0.217 0.000 0.913 162 L HN 0.216 nan 8.230 nan 0.000 0.440 163 c N 0.749 119.316 118.600 -0.055 0.000 2.593 163 c HA 0.030 4.600 4.570 0.000 0.000 0.409 163 c C 1.736 175.815 174.090 -0.019 0.000 1.304 163 c CA -0.929 55.386 56.329 -0.022 0.000 2.007 163 c CB 0.800 43.306 42.510 -0.007 0.000 2.614 163 c HN 0.389 nan 8.230 nan 0.000 0.585 164 D N 0.712 121.106 120.400 -0.011 0.000 2.117 164 D HA -0.058 4.582 4.640 0.000 0.000 0.198 164 D C 1.216 177.515 176.300 -0.002 0.000 0.982 164 D CA 1.042 55.038 54.000 -0.008 0.000 0.828 164 D CB -0.088 40.710 40.800 -0.004 0.000 0.967 164 D HN 0.795 nan 8.370 nan 0.000 0.464 165 C N 0.255 119.557 119.300 0.003 0.000 2.470 165 C HA 0.409 4.869 4.460 0.000 0.000 0.350 165 C C 1.196 176.191 174.990 0.009 0.000 1.341 165 C CA -0.761 58.261 59.018 0.007 0.000 2.440 165 C CB 0.822 28.568 27.740 0.010 0.000 2.295 165 C HN 0.115 nan 8.230 nan 0.000 0.645 166 D N -0.337 120.071 120.400 0.013 0.000 2.441 166 D HA 0.179 4.819 4.640 0.000 0.000 0.210 166 D C 0.769 177.082 176.300 0.022 0.000 1.102 166 D CA 0.758 54.768 54.000 0.017 0.000 0.840 166 D CB 0.494 41.304 40.800 0.017 0.000 0.990 166 D HN 0.925 nan 8.370 nan 0.000 0.505 167 T N -3.270 111.297 114.554 0.021 0.000 2.816 167 T HA 0.643 4.993 4.350 0.000 0.000 0.299 167 T C 0.406 175.121 174.700 0.024 0.000 1.230 167 T CA -0.394 61.722 62.100 0.026 0.000 1.007 167 T CB 2.571 71.454 68.868 0.026 0.000 1.289 167 T HN 0.176 nan 8.240 nan 0.000 0.508 168 G N 0.071 108.887 108.800 0.027 0.000 2.685 168 G HA2 0.420 4.380 3.960 0.000 0.000 0.387 168 G HA3 0.420 4.380 3.960 0.000 0.000 0.387 168 G C -0.033 174.883 174.900 0.027 0.000 1.324 168 G CA -0.204 44.911 45.100 0.025 0.000 0.878 168 G HN 1.810 nan 8.290 nan 0.000 0.527 169 A N -1.368 121.468 122.820 0.026 0.000 2.332 169 A HA 0.756 5.076 4.320 0.000 0.000 0.258 169 A C 0.584 178.184 177.584 0.027 0.000 1.087 169 A CA 0.744 52.797 52.037 0.028 0.000 0.802 169 A CB 1.048 20.065 19.000 0.028 0.000 1.042 169 A HN 2.431 nan 8.150 nan 0.000 0.489 170 c N 0.198 118.817 118.600 0.031 0.000 3.170 170 c HA 0.749 5.320 4.570 0.000 0.000 0.319 170 c C -1.071 173.049 174.090 0.050 0.000 1.260 170 c CA -0.405 55.944 56.329 0.034 0.000 1.374 170 c CB 1.236 43.763 42.510 0.027 0.000 1.739 170 c HN 1.035 nan 8.230 nan 0.000 0.479 171 E N 2.561 122.797 120.200 0.060 0.000 2.263 171 E HA 0.655 5.005 4.350 0.000 0.000 0.268 171 E C -1.270 175.390 176.600 0.101 0.000 0.884 171 E CA -0.512 55.950 56.400 0.102 0.000 0.766 171 E CB 1.886 31.647 29.700 0.102 0.000 1.196 171 E HN 0.891 nan 8.360 nan 0.000 0.416 172 V N 1.407 121.399 119.914 0.131 0.000 2.495 172 V HA 0.636 4.757 4.120 0.000 0.000 0.298 172 V C 0.063 176.287 176.094 0.216 0.000 1.031 172 V CA -0.494 61.892 62.300 0.144 0.000 0.871 172 V CB 1.141 33.038 31.823 0.123 0.000 0.988 172 V HN 0.739 nan 8.190 nan 0.000 0.432 173 T N 3.936 118.637 114.554 0.246 0.000 2.884 173 T HA 0.708 5.058 4.350 0.000 0.000 0.298 173 T C -0.314 174.639 174.700 0.422 0.000 0.998 173 T CA -0.383 61.895 62.100 0.296 0.000 1.124 173 T CB 0.730 69.756 68.868 0.263 0.000 0.931 173 T HN 0.709 nan 8.240 nan 0.000 0.531 174 L N 3.111 124.461 121.223 0.213 0.000 2.333 174 L HA 0.573 4.913 4.340 0.000 0.000 0.263 174 L C -2.391 174.337 176.870 -0.236 0.000 1.014 174 L CA -3.185 51.619 54.840 -0.060 0.000 0.820 174 L CB 2.249 44.250 42.059 -0.096 0.000 1.352 174 L HN 0.421 nan 8.230 nan 0.000 0.421 175 P HA -0.045 nan 4.420 nan 0.000 0.269 175 P C -0.076 177.146 177.300 -0.130 0.000 1.209 175 P CA 0.031 62.942 63.100 -0.315 0.000 0.776 175 P CB 0.405 31.849 31.700 -0.428 0.000 0.876 176 Y N 1.594 121.818 120.300 -0.128 0.000 2.181 176 Y HA -0.189 4.361 4.550 0.000 0.000 0.288 176 Y C 0.924 176.760 175.900 -0.107 0.000 1.146 176 Y CA 1.558 59.601 58.100 -0.095 0.000 1.164 176 Y CB -0.205 38.218 38.460 -0.061 0.000 0.982 176 Y HN 0.273 nan 8.280 nan 0.000 0.515 177 D N 1.955 122.416 120.400 0.101 0.000 2.374 177 D HA 0.084 4.724 4.640 0.000 0.000 0.240 177 D C -0.482 175.759 176.300 -0.099 0.000 1.229 177 D CA -0.101 53.907 54.000 0.014 0.000 0.895 177 D CB 0.228 41.033 40.800 0.009 0.000 1.046 177 D HN 0.003 nan 8.370 nan 0.000 0.498 181 I N 1.444 121.864 120.570 -0.250 0.000 2.353 181 I HA -0.110 4.060 4.170 0.000 0.000 0.248 181 I C 2.811 178.745 176.117 -0.304 0.000 1.119 181 I CA 1.940 63.052 61.300 -0.313 0.000 1.417 181 I CB -1.239 36.582 38.000 -0.298 0.000 1.078 181 I HN 0.286 nan 8.210 nan 0.000 0.421 182 A N 1.159 123.841 122.820 -0.230 0.000 1.877 182 A HA -0.115 4.205 4.320 0.000 0.000 0.216 182 A C 2.537 180.015 177.584 -0.177 0.000 1.186 182 A CA 1.947 53.859 52.037 -0.208 0.000 0.620 182 A CB -1.406 17.498 19.000 -0.159 0.000 0.822 182 A HN 0.408 nan 8.150 nan 0.000 0.443 183 G N -0.585 108.126 108.800 -0.148 0.000 2.476 183 G HA2 -0.320 3.640 3.960 0.000 0.000 0.218 183 G HA3 -0.320 3.640 3.960 0.000 0.000 0.218 183 G C 1.757 176.580 174.900 -0.128 0.000 1.164 183 G CA 1.258 46.287 45.100 -0.119 0.000 0.768 183 G HN 0.584 nan 8.290 nan 0.000 0.560 184 R N -0.118 120.287 120.500 -0.157 0.000 2.096 184 R HA 0.110 4.451 4.340 0.000 0.000 0.235 184 R C 2.136 178.343 176.300 -0.154 0.000 1.127 184 R CA 0.881 56.893 56.100 -0.147 0.000 0.968 184 R CB -0.284 29.932 30.300 -0.140 0.000 0.861 184 R HN 0.398 nan 8.270 nan 0.000 0.440 185 L N 0.579 121.670 121.223 -0.220 0.000 2.612 185 L HA 0.249 4.589 4.340 0.000 0.000 0.230 185 L C 0.924 177.714 176.870 -0.133 0.000 1.140 185 L CA 0.068 54.791 54.840 -0.197 0.000 0.896 185 L CB -0.182 41.702 42.059 -0.292 0.000 1.065 185 L HN 0.478 nan 8.230 nan 0.000 0.447 189 P HA -0.272 nan 4.420 nan 0.000 0.217 189 P C 1.139 178.391 177.300 -0.080 0.000 1.158 189 P CA 1.696 64.746 63.100 -0.083 0.000 0.887 189 P CB 0.384 32.047 31.700 -0.061 0.000 0.792 190 E N -0.751 119.409 120.200 -0.066 0.000 2.152 190 E HA -0.078 4.272 4.350 0.000 0.000 0.192 190 E C 1.768 178.325 176.600 -0.073 0.000 0.983 190 E CA 1.239 57.605 56.400 -0.056 0.000 0.818 190 E CB -1.153 28.522 29.700 -0.041 0.000 0.758 190 E HN 0.148 nan 8.360 nan 0.000 0.467 191 S N 1.220 116.866 115.700 -0.089 0.000 2.368 191 S HA -0.097 4.374 4.470 0.000 0.000 0.225 191 S C 1.880 176.378 174.600 -0.170 0.000 1.030 191 S CA 1.036 59.171 58.200 -0.108 0.000 0.999 191 S CB -0.377 62.762 63.200 -0.102 0.000 0.844 191 S HN 0.213 nan 8.310 nan 0.000 0.459 192 L N 1.817 122.909 121.223 -0.218 0.000 2.079 192 L HA -0.061 4.279 4.340 0.000 0.000 0.210 192 L C 2.173 178.793 176.870 -0.417 0.000 1.081 192 L CA 1.662 56.268 54.840 -0.390 0.000 0.752 192 L CB -0.937 40.898 42.059 -0.373 0.000 0.896 192 L HN 0.140 nan 8.230 nan 0.000 0.433 193 S N -0.606 114.998 115.700 -0.160 0.000 2.368 193 S HA -0.130 4.340 4.470 0.000 0.000 0.224 193 S C 1.973 176.566 174.600 -0.011 0.000 1.029 193 S CA 1.130 59.327 58.200 -0.004 0.000 0.988 193 S CB -0.255 62.954 63.200 0.015 0.000 0.838 193 S HN 0.462 nan 8.310 nan 0.000 0.462 194 R N 1.196 121.662 120.500 -0.056 0.000 2.091 194 R HA -0.076 4.264 4.340 0.000 0.000 0.238 194 R C 2.596 178.862 176.300 -0.057 0.000 1.136 194 R CA 1.344 57.421 56.100 -0.040 0.000 0.959 194 R CB -0.597 29.677 30.300 -0.043 0.000 0.856 194 R HN 0.412 nan 8.270 nan 0.000 0.437 195 A N 1.035 123.769 122.820 -0.144 0.000 1.883 195 A HA -0.177 4.143 4.320 0.000 0.000 0.217 195 A C 1.911 179.423 177.584 -0.121 0.000 1.186 195 A CA 1.344 53.276 52.037 -0.175 0.000 0.624 195 A CB -0.658 18.166 19.000 -0.294 0.000 0.822 195 A HN 0.182 nan 8.150 nan 0.000 0.444 196 F N 0.318 120.216 119.950 -0.087 0.000 2.161 196 F HA -0.137 4.390 4.527 0.000 0.000 0.300 196 F C 2.964 178.706 175.800 -0.096 0.000 1.089 196 F CA 1.072 59.013 58.000 -0.099 0.000 1.282 196 F CB -1.004 37.939 39.000 -0.095 0.000 1.010 196 F HN 0.269 nan 8.300 nan 0.000 0.485 197 S N -0.059 115.710 115.700 0.114 0.000 2.348 197 S HA -0.187 4.283 4.470 0.000 0.000 0.221 197 S C 2.303 176.914 174.600 0.018 0.000 1.033 197 S CA 1.276 59.505 58.200 0.049 0.000 1.010 197 S CB -0.157 63.063 63.200 0.034 0.000 0.891 197 S HN 0.298 nan 8.310 nan 0.000 0.442 198 R N 0.345 120.846 120.500 0.003 0.000 2.103 198 R HA -0.049 4.291 4.340 0.000 0.000 0.242 198 R C 2.210 178.439 176.300 -0.118 0.000 1.142 198 R CA 1.678 57.772 56.100 -0.010 0.000 0.960 198 R CB -0.515 29.794 30.300 0.016 0.000 0.858 198 R HN 0.434 nan 8.270 nan 0.000 0.439 199 L N 0.646 121.761 121.223 -0.180 0.000 2.465 199 L HA -0.086 4.254 4.340 0.000 0.000 0.224 199 L C 1.973 178.744 176.870 -0.164 0.000 1.145 199 L CA 0.768 55.420 54.840 -0.314 0.000 0.834 199 L CB -0.254 41.665 42.059 -0.234 0.000 0.944 199 L HN 0.157 nan 8.230 nan 0.000 0.451 200 K N 0.767 121.127 120.400 -0.066 0.000 2.059 200 K HA -0.226 4.094 4.320 0.000 0.000 0.212 200 K C 2.206 178.812 176.600 0.010 0.000 1.050 200 K CA 1.711 57.984 56.287 -0.024 0.000 0.927 200 K CB -0.344 32.154 32.500 -0.002 0.000 0.714 200 K HN 0.316 nan 8.250 nan 0.000 0.447 201 A N 1.056 123.902 122.820 0.044 0.000 2.070 201 A HA -0.067 4.253 4.320 0.000 0.000 0.220 201 A C 2.036 179.789 177.584 0.281 0.000 1.159 201 A CA 1.701 53.847 52.037 0.182 0.000 0.656 201 A CB -0.374 18.793 19.000 0.280 0.000 0.800 201 A HN 0.352 nan 8.150 nan 0.000 0.453 202 A N -1.960 120.851 122.820 -0.016 0.000 2.379 202 A HA 0.465 4.785 4.320 0.000 0.000 0.236 202 A C 1.499 179.073 177.584 -0.016 0.000 1.272 202 A CA 0.934 52.898 52.037 -0.122 0.000 0.886 202 A CB -0.756 17.849 19.000 -0.659 0.000 0.962 202 A HN 1.793 nan 8.150 nan 0.000 0.504 203 G N -1.452 107.360 108.800 0.021 0.000 2.141 203 G HA2 -0.162 3.798 3.960 0.000 0.000 0.231 203 G HA3 -0.162 3.798 3.960 0.000 0.000 0.231 203 G C -0.017 174.874 174.900 -0.014 0.000 0.984 203 G CA 0.037 45.151 45.100 0.024 0.000 0.660 203 G HN 0.838 nan 8.290 nan 0.000 0.525 204 V N 1.321 121.207 119.914 -0.047 0.000 2.398 204 V HA 0.699 4.819 4.120 0.000 0.000 0.286 204 V C 0.332 176.379 176.094 -0.078 0.000 1.026 204 V CA -0.072 62.194 62.300 -0.057 0.000 0.868 204 V CB 1.682 33.473 31.823 -0.054 0.000 0.982 204 V HN 0.292 nan 8.190 nan 0.000 0.443 205 T N 4.353 118.842 114.554 -0.109 0.000 2.786 205 T HA 0.525 4.875 4.350 0.000 0.000 0.283 205 T C -0.322 174.215 174.700 -0.272 0.000 0.992 205 T CA -0.409 61.596 62.100 -0.158 0.000 0.954 205 T CB 1.559 70.354 68.868 -0.122 0.000 0.934 205 T HN 0.341 nan 8.240 nan 0.000 0.440 206 V N 4.849 124.542 119.914 -0.368 0.000 2.407 206 V HA 0.453 4.573 4.120 0.000 0.000 0.278 206 V C 0.363 176.189 176.094 -0.448 0.000 1.037 206 V CA -0.677 61.301 62.300 -0.537 0.000 0.900 206 V CB 1.100 32.334 31.823 -0.982 0.000 0.983 206 V HN 0.745 nan 8.190 nan 0.000 0.459 207 K N 2.954 123.067 120.400 -0.479 0.000 2.400 207 K HA 0.664 4.984 4.320 0.000 0.000 0.249 207 K C 1.551 177.973 176.600 -0.298 0.000 1.069 207 K CA -0.408 55.663 56.287 -0.361 0.000 0.965 207 K CB 0.777 33.048 32.500 -0.380 0.000 1.365 207 K HN 0.379 nan 8.250 nan 0.000 0.539 208 R N 0.958 121.345 120.500 -0.189 0.000 2.073 208 R HA -0.065 4.275 4.340 0.000 0.000 0.234 208 R C 1.235 177.453 176.300 -0.137 0.000 1.134 208 R CA 1.979 57.935 56.100 -0.239 0.000 0.952 208 R CB -1.076 29.182 30.300 -0.070 0.000 0.850 208 R HN 0.558 nan 8.270 nan 0.000 0.433 209 N N -0.210 118.515 118.700 0.042 0.000 2.170 209 N HA 0.061 4.801 4.740 0.000 0.000 0.222 209 N C -0.816 174.804 175.510 0.183 0.000 1.218 209 N CA 0.085 53.205 53.050 0.116 0.000 0.889 209 N CB 0.647 39.235 38.487 0.169 0.000 1.083 209 N HN 0.862 nan 8.380 nan 0.000 0.520 210 H N -1.641 117.403 119.070 -0.043 0.000 3.037 210 H HA 0.608 5.164 4.556 0.000 0.000 0.336 210 H C -1.890 173.393 175.328 -0.074 0.000 1.323 210 H CA -0.800 55.236 56.048 -0.021 0.000 1.159 210 H CB 1.027 30.795 29.762 0.011 0.000 1.882 210 H HN -0.118 nan 8.280 nan 0.000 0.535 211 A N 1.440 124.176 122.820 -0.139 0.000 2.340 211 A HA 0.547 4.867 4.320 0.000 0.000 0.331 211 A C -0.632 176.909 177.584 -0.072 0.000 1.140 211 A CA -0.769 51.139 52.037 -0.216 0.000 0.801 211 A CB 1.171 20.106 19.000 -0.108 0.000 1.234 211 A HN 0.673 nan 8.150 nan 0.000 0.469 212 E N 1.152 121.287 120.200 -0.107 0.000 2.165 212 E HA 0.453 4.803 4.350 0.000 0.000 0.266 212 E C -1.524 175.069 176.600 -0.012 0.000 0.889 212 E CA -0.412 55.988 56.400 0.000 0.000 0.756 212 E CB 1.778 31.486 29.700 0.013 0.000 1.131 212 E HN 0.495 nan 8.360 nan 0.000 0.411 213 I N 3.154 123.733 120.570 0.015 0.000 2.328 213 I HA 0.027 4.198 4.170 0.000 0.000 0.287 213 I C 1.481 177.611 176.117 0.022 0.000 1.012 213 I CA -0.095 61.212 61.300 0.011 0.000 1.195 213 I CB 1.117 39.127 38.000 0.016 0.000 1.350 213 I HN 0.585 nan 8.210 nan 0.000 0.464 214 E N 3.422 123.635 120.200 0.022 0.000 2.107 214 E HA -0.117 4.233 4.350 0.000 0.000 0.191 214 E C -0.018 176.604 176.600 0.037 0.000 0.982 214 E CA 0.859 57.277 56.400 0.031 0.000 0.809 214 E CB 0.322 30.042 29.700 0.033 0.000 0.756 214 E HN 0.493 nan 8.360 nan 0.000 0.459 215 D N -0.228 120.198 120.400 0.043 0.000 2.479 215 D HA 0.183 4.823 4.640 0.000 0.000 0.246 215 D C 0.805 177.135 176.300 0.050 0.000 1.336 215 D CA -0.474 53.557 54.000 0.051 0.000 0.967 215 D CB 1.172 42.013 40.800 0.069 0.000 1.275 215 D HN 0.091 nan 8.370 nan 0.000 0.577 216 I N 2.037 122.631 120.570 0.040 0.000 2.194 216 I HA -0.299 3.872 4.170 0.000 0.000 0.246 216 I C 2.325 178.471 176.117 0.048 0.000 1.093 216 I CA 1.341 62.663 61.300 0.036 0.000 1.355 216 I CB -0.113 37.904 38.000 0.029 0.000 1.046 216 I HN 0.407 nan 8.210 nan 0.000 0.413 217 A N 0.780 123.635 122.820 0.059 0.000 1.877 217 A HA -0.215 4.105 4.320 0.000 0.000 0.216 217 A C 2.276 179.925 177.584 0.109 0.000 1.186 217 A CA 1.432 53.513 52.037 0.074 0.000 0.620 217 A CB -0.863 18.179 19.000 0.070 0.000 0.822 217 A HN 0.369 nan 8.150 nan 0.000 0.443 218 L N -0.884 120.417 121.223 0.130 0.000 2.043 218 L HA -0.172 4.168 4.340 0.000 0.000 0.212 218 L C 2.277 179.235 176.870 0.146 0.000 1.075 218 L CA 1.963 56.929 54.840 0.209 0.000 0.752 218 L CB -0.422 41.766 42.059 0.215 0.000 0.891 218 L HN 0.387 nan 8.230 nan 0.000 0.432 219 L N -0.446 120.811 121.223 0.057 0.000 2.044 219 L HA -0.155 4.185 4.340 0.000 0.000 0.205 219 L C 2.709 179.586 176.870 0.012 0.000 1.075 219 L CA 1.785 56.614 54.840 -0.018 0.000 0.747 219 L CB -0.741 41.304 42.059 -0.023 0.000 0.903 219 L HN 0.293 nan 8.230 nan 0.000 0.435 220 R N -0.632 119.893 120.500 0.042 0.000 2.127 220 R HA -0.231 4.109 4.340 0.000 0.000 0.238 220 R C 2.002 178.339 176.300 0.062 0.000 1.134 220 R CA 1.884 58.013 56.100 0.048 0.000 0.975 220 R CB -0.332 29.998 30.300 0.051 0.000 0.865 220 R HN 0.517 nan 8.270 nan 0.000 0.447 221 D N -0.913 119.553 120.400 0.109 0.000 2.097 221 D HA -0.218 4.422 4.640 0.000 0.000 0.195 221 D C 1.636 177.977 176.300 0.068 0.000 0.989 221 D CA 1.194 55.302 54.000 0.180 0.000 0.827 221 D CB -0.181 40.840 40.800 0.369 0.000 0.966 221 D HN 0.282 nan 8.370 nan 0.000 0.456 222 Y N 0.829 120.924 120.300 -0.341 0.000 2.081 222 Y HA -0.268 4.282 4.550 0.000 0.000 0.280 222 Y C 2.192 177.881 175.900 -0.351 0.000 1.163 222 Y CA 2.255 59.863 58.100 -0.821 0.000 1.135 222 Y CB -0.644 37.215 38.460 -1.002 0.000 0.970 222 Y HN 0.048 nan 8.280 nan 0.000 0.498 223 A N -0.096 122.722 122.820 -0.004 0.000 1.902 223 A HA -0.218 4.102 4.320 0.000 0.000 0.217 223 A C 2.048 179.611 177.584 -0.035 0.000 1.181 223 A CA 2.058 54.104 52.037 0.016 0.000 0.623 223 A CB -0.683 18.344 19.000 0.046 0.000 0.818 223 A HN 0.642 nan 8.150 nan 0.000 0.443 224 E N 0.572 120.762 120.200 -0.018 0.000 2.371 224 E HA 0.009 4.359 4.350 0.000 0.000 0.194 224 E C 0.889 177.485 176.600 -0.007 0.000 1.012 224 E CA 0.336 56.736 56.400 0.001 0.000 0.860 224 E CB -0.012 29.706 29.700 0.029 0.000 0.811 224 E HN 0.692 nan 8.360 nan 0.000 0.502 225 S N 1.353 117.037 115.700 -0.027 0.000 2.566 225 S HA -0.092 4.378 4.470 0.000 0.000 0.280 225 S C 0.071 174.654 174.600 -0.029 0.000 1.343 225 S CA -0.722 57.485 58.200 0.012 0.000 1.036 225 S CB 0.912 64.165 63.200 0.090 0.000 0.866 225 S HN 0.035 nan 8.310 nan 0.000 0.526 226 D N 2.640 123.041 120.400 0.001 0.000 2.451 226 D HA 0.198 4.838 4.640 0.000 0.000 0.254 226 D C -1.438 174.844 176.300 -0.030 0.000 1.204 226 D CA -1.555 52.440 54.000 -0.009 0.000 0.896 226 D CB 0.706 41.509 40.800 0.005 0.000 1.136 226 D HN 0.243 nan 8.370 nan 0.000 0.499 227 P HA -0.174 nan 4.420 nan 0.000 0.217 227 P C 0.698 177.980 177.300 -0.030 0.000 1.148 227 P CA 1.450 64.520 63.100 -0.050 0.000 0.834 227 P CB 0.085 31.765 31.700 -0.033 0.000 0.783 228 A N -1.671 121.140 122.820 -0.014 0.000 2.235 228 A HA -0.027 4.293 4.320 0.000 0.000 0.208 228 A C 0.773 178.358 177.584 0.001 0.000 1.172 228 A CA 0.688 52.723 52.037 -0.004 0.000 0.786 228 A CB -0.642 18.357 19.000 -0.002 0.000 0.804 228 A HN 0.082 nan 8.150 nan 0.000 0.479 229 D N -0.197 120.204 120.400 0.002 0.000 2.198 229 D HA 0.393 5.033 4.640 0.000 0.000 0.247 229 D C -0.565 175.753 176.300 0.031 0.000 1.010 229 D CA 0.051 54.061 54.000 0.016 0.000 0.880 229 D CB 1.705 42.519 40.800 0.023 0.000 1.209 229 D HN 0.020 nan 8.370 nan 0.000 0.451 230 S N 1.245 116.971 115.700 0.044 0.000 2.545 230 S HA 0.152 4.622 4.470 0.000 0.000 0.275 230 S C -0.398 174.271 174.600 0.115 0.000 1.299 230 S CA -0.656 57.593 58.200 0.081 0.000 1.048 230 S CB 0.687 63.925 63.200 0.062 0.000 0.938 230 S HN 0.384 nan 8.310 nan 0.000 0.496 231 W N 3.649 124.928 121.300 -0.036 0.000 2.381 231 W HA 0.573 5.233 4.660 0.000 0.000 0.329 231 W C 0.480 177.014 176.519 0.027 0.000 1.157 231 W CA 0.469 57.791 57.345 -0.038 0.000 1.240 231 W CB 0.549 29.936 29.460 -0.122 0.000 1.199 231 W HN 0.767 nan 8.180 nan 0.000 0.579 232 S N 0.000 115.018 115.700 -1.137 0.000 2.498 232 S HA 0.000 4.470 4.470 0.000 0.000 0.327 232 S CA 0.000 57.544 58.200 -1.094 0.000 1.107 232 S CB 0.000 62.299 63.200 -1.501 0.000 0.593 232 S HN 0.000 nan 8.310 nan 0.000 0.517