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 1zb9_1_A DATA FIRST_RESID 2 DATA SEQUENCE NSLEKVLYTA IVTATGGRDG SVVSSDNVLN VKLSVPQGLG GPGGSGTNPE DATA SEQUENCE QLFAAGYSAX FIGALKFVAN KEKVDLPAEP RVEGRVGIGE IPGGFGLVVE DATA SEQUENCE LRIAVSGMER SMLQTLVDKA HRVCPYSNAT RGNIDVVLIL ID 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.487 175.510 -0.038 0.000 1.280 2 N CA 0.000 53.028 53.050 -0.037 0.000 0.885 2 N CB 0.000 38.468 38.487 -0.032 0.000 1.341 3 S N 0.138 115.820 115.700 -0.031 0.000 2.523 3 S HA 0.608 5.078 4.470 -0.000 0.000 0.275 3 S C -0.187 174.394 174.600 -0.030 0.000 1.281 3 S CA -0.441 57.741 58.200 -0.030 0.000 1.050 3 S CB -0.760 62.426 63.200 -0.024 0.000 0.937 3 S HN 0.545 nan 8.310 nan 0.000 0.492 4 L N 4.810 126.013 121.223 -0.033 0.000 2.361 4 L HA 0.257 4.597 4.340 -0.000 0.000 0.278 4 L C 1.444 178.299 176.870 -0.025 0.000 1.113 4 L CA -0.327 54.494 54.840 -0.031 0.000 0.849 4 L CB 0.773 42.811 42.059 -0.034 0.000 1.155 4 L HN 0.749 nan 8.230 nan 0.000 0.452 5 E N 3.106 123.293 120.200 -0.021 0.000 2.046 5 E HA -0.041 4.309 4.350 -0.000 0.000 0.190 5 E C 0.566 177.156 176.600 -0.016 0.000 0.982 5 E CA 1.510 57.900 56.400 -0.017 0.000 0.800 5 E CB 0.332 30.023 29.700 -0.015 0.000 0.756 5 E HN 0.565 nan 8.360 nan 0.000 0.449 6 K N -0.477 119.914 120.400 -0.016 0.000 2.527 6 K HA 0.630 4.950 4.320 -0.000 0.000 0.260 6 K C -0.902 175.690 176.600 -0.013 0.000 0.937 6 K CA -0.314 55.965 56.287 -0.014 0.000 0.826 6 K CB 1.249 33.744 32.500 -0.009 0.000 1.359 6 K HN 0.316 nan 8.250 nan 0.000 0.434 7 V N 0.239 120.145 119.914 -0.014 0.000 2.547 7 V HA 0.622 4.741 4.120 -0.000 0.000 0.299 7 V C 0.899 176.999 176.094 0.010 0.000 1.040 7 V CA -0.775 61.520 62.300 -0.008 0.000 0.913 7 V CB 1.176 32.983 31.823 -0.026 0.000 0.992 7 V HN 0.839 nan 8.190 nan 0.000 0.449 8 L N 2.398 123.643 121.223 0.038 0.000 2.249 8 L HA 0.344 4.684 4.340 -0.000 0.000 0.207 8 L C 0.347 177.302 176.870 0.141 0.000 1.090 8 L CA 0.952 55.833 54.840 0.069 0.000 0.802 8 L CB 0.045 42.143 42.059 0.065 0.000 0.947 8 L HN 0.828 nan 8.230 nan 0.000 0.453 9 Y N -0.741 119.556 120.300 -0.005 0.000 2.519 9 Y HA 0.369 4.919 4.550 -0.000 0.000 0.336 9 Y C -1.213 174.689 175.900 0.004 0.000 1.089 9 Y CA -0.863 57.238 58.100 0.002 0.000 1.025 9 Y CB 1.901 40.365 38.460 0.007 0.000 1.318 9 Y HN -0.311 nan 8.280 nan 0.000 0.452 10 T N 5.203 119.199 114.554 -0.929 0.000 2.847 10 T HA 0.718 5.068 4.350 -0.000 0.000 0.291 10 T C -0.600 173.548 174.700 -0.920 0.000 0.998 10 T CA -0.429 61.269 62.100 -0.671 0.000 0.967 10 T CB 1.018 69.691 68.868 -0.326 0.000 0.954 10 T HN 0.819 nan 8.240 nan 0.000 0.441 11 A N 4.093 126.599 122.820 -0.523 0.000 2.363 11 A HA 0.769 5.088 4.320 -0.000 0.000 0.270 11 A C -0.192 177.327 177.584 -0.109 0.000 1.121 11 A CA -0.466 51.464 52.037 -0.178 0.000 0.800 11 A CB -0.030 19.041 19.000 0.119 0.000 1.052 11 A HN 0.877 nan 8.150 nan 0.000 0.493 12 I N 3.105 123.642 120.570 -0.056 0.000 2.478 12 I HA 0.487 4.657 4.170 -0.000 0.000 0.287 12 I C -0.551 175.568 176.117 0.003 0.000 1.042 12 I CA -0.806 60.473 61.300 -0.034 0.000 1.067 12 I CB 1.964 39.936 38.000 -0.047 0.000 1.233 12 I HN 0.559 nan 8.210 nan 0.000 0.431 13 V N 1.550 121.470 119.914 0.009 0.000 3.007 13 V HA 0.708 4.828 4.120 -0.000 0.000 0.311 13 V C -0.530 175.570 176.094 0.011 0.000 1.120 13 V CA -0.322 61.989 62.300 0.018 0.000 0.980 13 V CB 2.083 33.925 31.823 0.032 0.000 1.033 13 V HN 0.650 nan 8.190 nan 0.000 0.429 14 T N 3.283 117.843 114.554 0.011 0.000 2.786 14 T HA 0.818 5.168 4.350 -0.000 0.000 0.283 14 T C -0.038 174.667 174.700 0.007 0.000 0.992 14 T CA 0.147 62.251 62.100 0.006 0.000 0.954 14 T CB 1.246 70.117 68.868 0.004 0.000 0.934 14 T HN 1.415 nan 8.240 nan 0.000 0.440 15 A N 3.079 125.902 122.820 0.005 0.000 2.317 15 A HA 0.847 5.167 4.320 -0.000 0.000 0.327 15 A C 0.317 177.901 177.584 0.001 0.000 1.178 15 A CA -0.781 51.258 52.037 0.004 0.000 0.817 15 A CB 0.615 19.617 19.000 0.003 0.000 1.189 15 A HN 0.827 nan 8.150 nan 0.000 0.489 16 T N -0.993 113.561 114.554 0.000 0.000 2.921 16 T HA 0.648 4.998 4.350 -0.000 0.000 0.297 16 T C 0.696 175.394 174.700 -0.003 0.000 1.013 16 T CA 0.284 62.383 62.100 -0.002 0.000 0.990 16 T CB 1.237 70.105 68.868 -0.000 0.000 1.023 16 T HN 2.461 nan 8.240 nan 0.000 0.447 17 G N 1.702 110.499 108.800 -0.005 0.000 2.579 17 G HA2 0.248 4.208 3.960 -0.000 0.000 0.222 17 G HA3 0.248 4.208 3.960 -0.000 0.000 0.222 17 G C 1.191 176.084 174.900 -0.011 0.000 1.201 17 G CA 0.849 45.945 45.100 -0.007 0.000 0.710 17 G HN 2.665 nan 8.290 nan 0.000 0.516 18 G N -0.541 108.252 108.800 -0.012 0.000 2.443 18 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.209 18 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.209 18 G C 0.550 175.437 174.900 -0.021 0.000 1.176 18 G CA 0.669 45.758 45.100 -0.018 0.000 1.074 18 G HN 1.039 nan 8.290 nan 0.000 0.577 19 R N 0.664 121.145 120.500 -0.032 0.000 2.241 19 R HA 0.042 4.382 4.340 -0.000 0.000 0.224 19 R C 0.423 176.707 176.300 -0.027 0.000 1.101 19 R CA 1.216 57.294 56.100 -0.036 0.000 0.995 19 R CB 0.028 30.292 30.300 -0.060 0.000 0.870 19 R HN 0.384 nan 8.270 nan 0.000 0.463 20 D N -0.025 120.362 120.400 -0.023 0.000 2.458 20 D HA 0.270 4.909 4.640 -0.000 0.000 0.258 20 D C -0.241 176.052 176.300 -0.011 0.000 1.134 20 D CA 0.039 54.029 54.000 -0.016 0.000 0.915 20 D CB 0.776 41.566 40.800 -0.016 0.000 1.028 20 D HN 0.222 nan 8.370 nan 0.000 0.508 21 G N 0.904 109.699 108.800 -0.008 0.000 2.565 21 G HA2 0.473 4.432 3.960 -0.000 0.000 0.142 21 G HA3 0.473 4.432 3.960 -0.000 0.000 0.142 21 G C -1.214 173.685 174.900 -0.002 0.000 1.181 21 G CA 0.095 45.192 45.100 -0.005 0.000 1.066 21 G HN 0.614 nan 8.290 nan 0.000 0.530 22 S N -1.872 113.829 115.700 0.000 0.000 2.615 22 S HA 0.788 5.258 4.470 -0.000 0.000 0.269 22 S C -1.697 172.906 174.600 0.006 0.000 1.161 22 S CA -0.544 57.658 58.200 0.004 0.000 0.817 22 S CB 1.836 65.038 63.200 0.004 0.000 1.131 22 S HN 1.439 nan 8.310 nan 0.000 0.467 23 V N 0.859 120.779 119.914 0.010 0.000 2.733 23 V HA 0.723 4.843 4.120 -0.000 0.000 0.306 23 V C -1.165 174.939 176.094 0.017 0.000 1.084 23 V CA -0.574 61.735 62.300 0.014 0.000 0.905 23 V CB 1.765 33.600 31.823 0.020 0.000 1.010 23 V HN 0.913 nan 8.190 nan 0.000 0.424 24 V N 3.025 122.949 119.914 0.017 0.000 2.577 24 V HA 0.525 4.645 4.120 -0.000 0.000 0.303 24 V C 0.237 176.344 176.094 0.022 0.000 1.042 24 V CA -0.590 61.721 62.300 0.018 0.000 0.872 24 V CB 2.276 34.108 31.823 0.014 0.000 0.998 24 V HN 1.019 nan 8.190 nan 0.000 0.423 25 S N 2.551 118.268 115.700 0.029 0.000 2.603 25 S HA 0.169 4.638 4.470 -0.000 0.000 0.268 25 S C 1.501 176.118 174.600 0.029 0.000 1.317 25 S CA 0.125 58.346 58.200 0.035 0.000 1.012 25 S CB 1.307 64.539 63.200 0.053 0.000 0.926 25 S HN 1.158 nan 8.310 nan 0.000 0.539 26 S N 0.489 116.205 115.700 0.025 0.000 2.419 26 S HA -0.198 4.272 4.470 -0.000 0.000 0.235 26 S C 0.917 175.532 174.600 0.025 0.000 1.019 26 S CA 1.220 59.431 58.200 0.018 0.000 0.982 26 S CB -0.863 62.341 63.200 0.007 0.000 0.789 26 S HN 0.924 nan 8.310 nan 0.000 0.490 27 D N -0.099 120.323 120.400 0.038 0.000 2.363 27 D HA 0.160 4.800 4.640 -0.000 0.000 0.214 27 D C 0.576 176.896 176.300 0.033 0.000 1.093 27 D CA 0.112 54.135 54.000 0.039 0.000 0.837 27 D CB -0.980 39.854 40.800 0.057 0.000 0.948 27 D HN 0.361 nan 8.370 nan 0.000 0.507 28 N N -0.535 118.183 118.700 0.030 0.000 2.778 28 N HA -0.270 4.470 4.740 -0.000 0.000 0.249 28 N C 1.065 176.590 175.510 0.025 0.000 1.069 28 N CA 1.120 54.185 53.050 0.024 0.000 0.831 28 N CB -1.440 37.059 38.487 0.018 0.000 1.142 28 N HN 0.293 nan 8.380 nan 0.000 0.573 29 V N -3.232 116.701 119.914 0.032 0.000 2.667 29 V HA 0.197 4.316 4.120 -0.000 0.000 0.252 29 V C 1.023 177.133 176.094 0.027 0.000 1.065 29 V CA 1.425 63.742 62.300 0.028 0.000 1.083 29 V CB -0.244 31.599 31.823 0.033 0.000 0.692 29 V HN 0.296 nan 8.190 nan 0.000 0.468 30 L N 2.761 124.003 121.223 0.033 0.000 2.294 30 L HA 0.668 5.008 4.340 -0.000 0.000 0.283 30 L C -0.821 176.065 176.870 0.026 0.000 1.015 30 L CA -0.214 54.644 54.840 0.030 0.000 0.831 30 L CB 1.026 43.109 42.059 0.040 0.000 1.217 30 L HN 0.325 nan 8.230 nan 0.000 0.420 31 N N 4.946 123.658 118.700 0.020 0.000 2.607 31 N HA 0.464 5.203 4.740 -0.000 0.000 0.271 31 N C -1.666 173.853 175.510 0.014 0.000 1.142 31 N CA -0.160 52.900 53.050 0.016 0.000 0.810 31 N CB 1.630 40.126 38.487 0.014 0.000 1.306 31 N HN 0.421 nan 8.380 nan 0.000 0.536 32 V N 0.313 120.235 119.914 0.014 0.000 2.962 32 V HA 0.714 4.834 4.120 -0.000 0.000 0.313 32 V C -0.460 175.640 176.094 0.009 0.000 1.099 32 V CA -0.894 61.413 62.300 0.012 0.000 0.971 32 V CB 2.196 34.027 31.823 0.014 0.000 1.028 32 V HN 0.172 nan 8.190 nan 0.000 0.430 33 K N 2.357 122.761 120.400 0.006 0.000 2.123 33 K HA 0.743 5.063 4.320 -0.000 0.000 0.259 33 K C -1.219 175.383 176.600 0.003 0.000 0.960 33 K CA -0.528 55.762 56.287 0.004 0.000 0.872 33 K CB 1.896 34.397 32.500 0.002 0.000 1.079 33 K HN 0.643 nan 8.250 nan 0.000 0.440 34 L N 0.678 121.901 121.223 0.000 0.000 2.346 34 L HA 0.432 4.772 4.340 -0.000 0.000 0.274 34 L C -0.135 176.731 176.870 -0.006 0.000 1.007 34 L CA -0.163 54.676 54.840 -0.002 0.000 0.818 34 L CB 1.985 44.041 42.059 -0.004 0.000 1.284 34 L HN 0.489 nan 8.230 nan 0.000 0.424 35 S N 0.593 116.289 115.700 -0.008 0.000 2.548 35 S HA 0.654 5.124 4.470 -0.000 0.000 0.286 35 S C -0.862 173.728 174.600 -0.017 0.000 1.098 35 S CA -0.666 57.527 58.200 -0.011 0.000 0.930 35 S CB 2.190 65.386 63.200 -0.007 0.000 1.070 35 S HN 0.211 nan 8.310 nan 0.000 0.480 36 V N 4.201 124.102 119.914 -0.021 0.000 2.408 36 V HA 0.272 4.392 4.120 -0.000 0.000 0.267 36 V C -2.246 173.835 176.094 -0.022 0.000 1.047 36 V CA -1.757 60.525 62.300 -0.030 0.000 0.937 36 V CB 0.471 32.272 31.823 -0.037 0.000 0.999 36 V HN 0.630 nan 8.190 nan 0.000 0.472 37 P HA 0.093 nan 4.420 nan 0.000 0.268 37 P C 0.702 177.997 177.300 -0.008 0.000 1.208 37 P CA 0.004 63.098 63.100 -0.011 0.000 0.777 37 P CB 0.539 32.233 31.700 -0.009 0.000 0.875 38 Q N 1.374 121.173 119.800 -0.001 0.000 2.181 38 Q HA -0.129 4.211 4.340 -0.000 0.000 0.205 38 Q C 2.227 178.232 176.000 0.009 0.000 0.980 38 Q CA 1.733 57.538 55.803 0.003 0.000 0.862 38 Q CB -0.718 28.023 28.738 0.005 0.000 0.905 38 Q HN 0.701 nan 8.270 nan 0.000 0.429 39 G N 0.631 109.437 108.800 0.011 0.000 2.470 39 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.220 39 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.220 39 G C 1.120 176.038 174.900 0.030 0.000 1.121 39 G CA 0.409 45.522 45.100 0.022 0.000 0.766 39 G HN 0.230 nan 8.290 nan 0.000 0.553 40 L N 0.307 121.535 121.223 0.009 0.000 2.741 40 L HA 0.306 4.645 4.340 -0.000 0.000 0.237 40 L C 1.779 178.650 176.870 0.003 0.000 1.178 40 L CA 0.255 55.093 54.840 -0.004 0.000 0.973 40 L CB 0.107 42.122 42.059 -0.073 0.000 1.255 40 L HN 0.323 nan 8.230 nan 0.000 0.498 41 G N 0.017 108.827 108.800 0.017 0.000 2.148 41 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.254 41 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.254 41 G C 0.530 175.432 174.900 0.004 0.000 0.981 41 G CA 0.028 45.138 45.100 0.017 0.000 0.670 41 G HN 0.527 nan 8.290 nan 0.000 0.528 42 G N -0.361 108.436 108.800 -0.005 0.000 2.535 42 G HA2 0.697 4.657 3.960 -0.000 0.000 0.303 42 G HA3 0.697 4.657 3.960 -0.000 0.000 0.303 42 G C -0.586 174.312 174.900 -0.004 0.000 1.237 42 G CA -0.324 44.770 45.100 -0.009 0.000 0.986 42 G HN 0.128 nan 8.290 nan 0.000 0.494 43 P HA 0.162 nan 4.420 nan 0.000 0.251 43 P C 1.073 178.372 177.300 -0.003 0.000 1.223 43 P CA 1.062 64.160 63.100 -0.002 0.000 0.796 43 P CB 0.420 32.118 31.700 -0.002 0.000 1.068 44 G N -0.378 108.419 108.800 -0.005 0.000 2.584 44 G HA2 0.225 4.185 3.960 -0.000 0.000 0.229 44 G HA3 0.225 4.185 3.960 -0.000 0.000 0.229 44 G C -0.066 174.831 174.900 -0.004 0.000 1.320 44 G CA -0.203 44.895 45.100 -0.004 0.000 0.891 44 G HN 0.696 nan 8.290 nan 0.000 0.573 45 G N -3.155 105.643 108.800 -0.003 0.000 2.357 45 G HA2 0.556 4.516 3.960 -0.000 0.000 0.289 45 G HA3 0.556 4.516 3.960 -0.000 0.000 0.289 45 G C 0.592 175.491 174.900 -0.002 0.000 1.302 45 G CA 0.855 45.953 45.100 -0.003 0.000 0.936 45 G HN 2.349 nan 8.290 nan 0.000 0.513 46 S N -0.771 114.928 115.700 -0.001 0.000 2.597 46 S HA 0.545 5.015 4.470 -0.000 0.000 0.224 46 S C 1.075 175.675 174.600 -0.000 0.000 0.955 46 S CA 0.817 59.017 58.200 -0.001 0.000 0.933 46 S CB 0.379 63.579 63.200 -0.000 0.000 0.788 46 S HN 1.767 nan 8.310 nan 0.000 0.488 47 G N 0.561 109.361 108.800 -0.001 0.000 2.477 47 G HA2 0.484 4.443 3.960 -0.000 0.000 0.304 47 G HA3 0.484 4.443 3.960 -0.000 0.000 0.304 47 G C -0.175 174.725 174.900 0.001 0.000 1.175 47 G CA -0.371 44.729 45.100 0.000 0.000 0.907 47 G HN 0.262 nan 8.290 nan 0.000 0.509 48 T N -1.024 113.532 114.554 0.004 0.000 2.914 48 T HA 0.514 4.864 4.350 -0.000 0.000 0.313 48 T C 0.207 174.910 174.700 0.005 0.000 1.137 48 T CA -0.133 61.970 62.100 0.006 0.000 0.946 48 T CB 0.426 69.301 68.868 0.011 0.000 1.558 48 T HN 0.939 nan 8.240 nan 0.000 0.565 49 N N -1.448 117.259 118.700 0.011 0.000 2.927 49 N HA 0.421 5.161 4.740 -0.000 0.000 0.248 49 N C -2.737 172.788 175.510 0.025 0.000 1.443 49 N CA -1.280 51.775 53.050 0.007 0.000 0.870 49 N CB 0.845 39.330 38.487 -0.003 0.000 1.444 49 N HN 0.103 nan 8.380 nan 0.000 0.519 50 P HA -0.130 nan 4.420 nan 0.000 0.216 50 P C 0.457 177.812 177.300 0.093 0.000 1.153 50 P CA 1.532 64.655 63.100 0.039 0.000 0.858 50 P CB 0.208 31.905 31.700 -0.004 0.000 0.789 51 E N -0.632 119.614 120.200 0.077 0.000 2.072 51 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 51 E C 2.173 178.852 176.600 0.133 0.000 0.985 51 E CA 1.156 57.634 56.400 0.130 0.000 0.801 51 E CB -0.812 28.937 29.700 0.081 0.000 0.750 51 E HN 0.374 nan 8.360 nan 0.000 0.452 52 Q N -0.136 119.709 119.800 0.075 0.000 2.079 52 Q HA -0.077 4.263 4.340 -0.000 0.000 0.200 52 Q C 2.241 178.275 176.000 0.056 0.000 0.974 52 Q CA 0.930 56.762 55.803 0.048 0.000 0.840 52 Q CB -0.105 28.648 28.738 0.026 0.000 0.898 52 Q HN 0.286 nan 8.270 nan 0.000 0.430 53 L N -0.553 120.719 121.223 0.081 0.000 2.046 53 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 53 L C 2.281 179.228 176.870 0.128 0.000 1.077 53 L CA 0.959 55.851 54.840 0.086 0.000 0.747 53 L CB -0.418 41.695 42.059 0.091 0.000 0.896 53 L HN 0.204 nan 8.230 nan 0.000 0.432 54 F N 0.847 120.809 119.950 0.021 0.000 2.146 54 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 54 F C 2.435 178.259 175.800 0.039 0.000 1.096 54 F CA 1.011 59.034 58.000 0.039 0.000 1.275 54 F CB -0.465 38.580 39.000 0.075 0.000 1.008 54 F HN -0.009 nan 8.300 nan 0.000 0.480 55 A N 0.494 123.310 122.820 -0.007 0.000 1.908 55 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 55 A C 2.464 179.957 177.584 -0.151 0.000 1.181 55 A CA 2.084 54.047 52.037 -0.124 0.000 0.627 55 A CB -1.602 17.374 19.000 -0.039 0.000 0.818 55 A HN 0.508 nan 8.150 nan 0.000 0.445 56 A N -0.539 122.227 122.820 -0.091 0.000 1.858 56 A HA 0.096 4.416 4.320 -0.000 0.000 0.216 56 A C 2.468 179.967 177.584 -0.141 0.000 1.190 56 A CA 2.080 54.066 52.037 -0.086 0.000 0.617 56 A CB -1.489 17.487 19.000 -0.040 0.000 0.827 56 A HN 0.772 nan 8.150 nan 0.000 0.443 57 G N -2.151 106.526 108.800 -0.204 0.000 2.418 57 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 57 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 57 G C 1.616 176.167 174.900 -0.581 0.000 1.158 57 G CA 1.117 46.005 45.100 -0.354 0.000 0.771 57 G HN 0.613 nan 8.290 nan 0.000 0.545 58 Y N 1.431 121.242 120.300 -0.816 0.000 2.114 58 Y HA -0.185 4.365 4.550 -0.000 0.000 0.284 58 Y C 3.282 179.006 175.900 -0.294 0.000 1.143 58 Y CA 1.232 58.909 58.100 -0.705 0.000 1.135 58 Y CB 0.137 38.153 38.460 -0.741 0.000 0.980 58 Y HN 0.262 nan 8.280 nan 0.000 0.499 59 S N 0.614 116.273 115.700 -0.069 0.000 2.359 59 S HA -0.132 4.338 4.470 -0.000 0.000 0.224 59 S C 1.204 175.827 174.600 0.038 0.000 1.035 59 S CA 0.531 58.702 58.200 -0.049 0.000 1.018 59 S CB -0.770 62.369 63.200 -0.102 0.000 0.876 59 S HN 0.504 nan 8.310 nan 0.000 0.448 63 I N 0.834 121.500 120.570 0.159 0.000 2.226 63 I HA -0.181 3.988 4.170 -0.000 0.000 0.245 63 I C 2.532 178.656 176.117 0.012 0.000 1.100 63 I CA 1.878 63.225 61.300 0.078 0.000 1.374 63 I CB -0.873 37.170 38.000 0.072 0.000 1.057 63 I HN 0.387 nan 8.210 nan 0.000 0.413 64 G N 0.433 109.246 108.800 0.020 0.000 2.418 64 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 64 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 64 G C 1.863 176.772 174.900 0.016 0.000 1.158 64 G CA 0.802 45.916 45.100 0.023 0.000 0.771 64 G HN 0.489 nan 8.290 nan 0.000 0.545 65 A N 0.364 123.144 122.820 -0.066 0.000 1.902 65 A HA 0.061 4.381 4.320 -0.000 0.000 0.217 65 A C 2.354 179.883 177.584 -0.091 0.000 1.181 65 A CA 1.646 53.620 52.037 -0.105 0.000 0.623 65 A CB -0.453 18.381 19.000 -0.276 0.000 0.818 65 A HN 0.398 nan 8.150 nan 0.000 0.443 66 L N -0.124 120.968 121.223 -0.217 0.000 2.017 66 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 66 L C 2.272 179.126 176.870 -0.028 0.000 1.073 66 L CA 2.225 56.983 54.840 -0.137 0.000 0.745 66 L CB -0.454 41.547 42.059 -0.098 0.000 0.894 66 L HN 0.336 nan 8.230 nan 0.000 0.432 67 K N -1.518 118.884 120.400 0.003 0.000 2.097 67 K HA -0.209 4.111 4.320 -0.000 0.000 0.206 67 K C 2.086 178.702 176.600 0.027 0.000 1.049 67 K CA 1.713 58.010 56.287 0.016 0.000 0.933 67 K CB -0.413 32.104 32.500 0.029 0.000 0.717 67 K HN 0.297 nan 8.250 nan 0.000 0.442 68 F N 1.745 121.662 119.950 -0.055 0.000 2.075 68 F HA -0.236 4.291 4.527 -0.000 0.000 0.297 68 F C 2.038 177.814 175.800 -0.041 0.000 1.113 68 F CA 1.532 59.506 58.000 -0.044 0.000 1.218 68 F CB -0.457 38.515 39.000 -0.048 0.000 0.984 68 F HN -0.165 nan 8.300 nan 0.000 0.472 69 V N -0.394 119.500 119.914 -0.033 0.000 2.490 69 V HA -0.106 4.014 4.120 -0.000 0.000 0.250 69 V C 2.433 178.432 176.094 -0.159 0.000 1.061 69 V CA 1.504 63.730 62.300 -0.124 0.000 1.064 69 V CB -2.079 29.764 31.823 0.033 0.000 0.670 69 V HN 0.419 nan 8.190 nan 0.000 0.461 70 A N 1.252 124.009 122.820 -0.106 0.000 1.877 70 A HA -0.263 4.057 4.320 -0.000 0.000 0.216 70 A C 2.354 179.865 177.584 -0.122 0.000 1.186 70 A CA 2.146 54.132 52.037 -0.084 0.000 0.620 70 A CB -1.066 17.904 19.000 -0.049 0.000 0.822 70 A HN 0.687 nan 8.150 nan 0.000 0.443 71 N N -0.115 118.487 118.700 -0.163 0.000 2.120 71 N HA -0.210 4.530 4.740 -0.000 0.000 0.188 71 N C 1.880 177.254 175.510 -0.226 0.000 1.024 71 N CA 1.753 54.700 53.050 -0.172 0.000 0.852 71 N CB -0.233 38.151 38.487 -0.172 0.000 1.003 71 N HN 0.594 nan 8.380 nan 0.000 0.424 72 K N 0.642 120.820 120.400 -0.370 0.000 2.063 72 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 72 K C 1.083 177.572 176.600 -0.186 0.000 1.048 72 K CA 1.197 57.273 56.287 -0.352 0.000 0.928 72 K CB 0.084 32.270 32.500 -0.522 0.000 0.713 72 K HN 0.142 nan 8.250 nan 0.000 0.442 73 E N 0.153 120.263 120.200 -0.149 0.000 2.502 73 E HA -0.055 4.295 4.350 -0.000 0.000 0.194 73 E C 0.366 176.924 176.600 -0.070 0.000 1.062 73 E CA 0.925 57.273 56.400 -0.086 0.000 0.867 73 E CB 0.288 29.951 29.700 -0.062 0.000 0.888 73 E HN 0.413 nan 8.360 nan 0.000 0.510 74 K N -0.101 120.249 120.400 -0.083 0.000 3.071 74 K HA -0.161 4.159 4.320 -0.000 0.000 0.265 74 K C 0.069 176.641 176.600 -0.047 0.000 1.060 74 K CA 1.064 57.314 56.287 -0.062 0.000 0.767 74 K CB -2.848 29.623 32.500 -0.049 0.000 1.241 74 K HN 0.066 nan 8.250 nan 0.000 0.486 75 V N 2.206 122.091 119.914 -0.049 0.000 2.347 75 V HA 0.307 4.427 4.120 -0.000 0.000 0.280 75 V C 0.164 176.239 176.094 -0.032 0.000 1.021 75 V CA -1.128 61.152 62.300 -0.034 0.000 0.847 75 V CB 1.616 33.422 31.823 -0.029 0.000 0.990 75 V HN 0.541 nan 8.190 nan 0.000 0.444 76 D N 4.532 124.918 120.400 -0.024 0.000 2.389 76 D HA 0.284 4.923 4.640 -0.000 0.000 0.247 76 D C -0.082 176.209 176.300 -0.014 0.000 1.128 76 D CA 0.051 54.039 54.000 -0.020 0.000 0.884 76 D CB 1.795 42.585 40.800 -0.016 0.000 1.194 76 D HN 0.335 nan 8.370 nan 0.000 0.441 77 L N 4.350 125.566 121.223 -0.013 0.000 2.278 77 L HA 0.173 4.513 4.340 -0.000 0.000 0.287 77 L C -0.820 176.047 176.870 -0.004 0.000 1.072 77 L CA -1.355 53.481 54.840 -0.006 0.000 0.819 77 L CB 1.108 43.164 42.059 -0.004 0.000 1.176 77 L HN 0.234 nan 8.230 nan 0.000 0.435 78 P HA 0.020 nan 4.420 nan 0.000 0.230 78 P C 0.028 177.327 177.300 -0.001 0.000 1.158 78 P CA 0.519 63.618 63.100 -0.002 0.000 0.769 78 P CB 0.581 32.280 31.700 -0.001 0.000 0.807 79 A N -0.949 121.871 122.820 0.001 0.000 2.601 79 A HA 0.406 4.726 4.320 -0.000 0.000 0.291 79 A C -0.949 176.637 177.584 0.004 0.000 1.075 79 A CA -0.700 51.339 52.037 0.002 0.000 0.671 79 A CB 0.795 19.796 19.000 0.002 0.000 1.277 79 A HN -0.197 nan 8.150 nan 0.000 0.417 80 E N 1.331 121.534 120.200 0.005 0.000 2.366 80 E HA 0.298 4.648 4.350 -0.000 0.000 0.266 80 E C -2.208 174.400 176.600 0.012 0.000 1.015 80 E CA -1.004 55.400 56.400 0.007 0.000 0.906 80 E CB 0.230 29.933 29.700 0.006 0.000 0.979 80 E HN 0.281 nan 8.360 nan 0.000 0.443 81 P HA 0.122 nan 4.420 nan 0.000 0.269 81 P C -0.376 176.940 177.300 0.027 0.000 1.215 81 P CA 0.128 63.245 63.100 0.029 0.000 0.780 81 P CB 0.597 32.322 31.700 0.043 0.000 0.898 82 R N 1.516 122.032 120.500 0.026 0.000 2.575 82 R HA 0.567 4.907 4.340 -0.000 0.000 0.293 82 R C -1.883 174.426 176.300 0.015 0.000 0.983 82 R CA -0.704 55.405 56.100 0.015 0.000 0.887 82 R CB 1.286 31.587 30.300 0.002 0.000 1.184 82 R HN 0.206 nan 8.270 nan 0.000 0.445 83 V N 4.187 124.106 119.914 0.007 0.000 2.380 83 V HA 0.218 4.338 4.120 -0.000 0.000 0.286 83 V C -0.340 175.718 176.094 -0.059 0.000 1.015 83 V CA -0.681 61.607 62.300 -0.020 0.000 0.834 83 V CB 1.387 33.220 31.823 0.017 0.000 1.009 83 V HN 0.770 nan 8.190 nan 0.000 0.428 84 E N 3.819 123.973 120.200 -0.077 0.000 2.105 84 E HA 0.473 4.823 4.350 -0.000 0.000 0.285 84 E C 0.298 176.818 176.600 -0.133 0.000 1.055 84 E CA -0.266 56.082 56.400 -0.085 0.000 0.843 84 E CB 1.044 30.703 29.700 -0.068 0.000 1.067 84 E HN 0.803 nan 8.360 nan 0.000 0.398 85 G N 4.600 113.316 108.800 -0.140 0.000 2.356 85 G HA2 0.410 4.369 3.960 -0.000 0.000 0.322 85 G HA3 0.410 4.369 3.960 -0.000 0.000 0.322 85 G C -0.599 174.217 174.900 -0.140 0.000 1.125 85 G CA -0.635 44.345 45.100 -0.200 0.000 0.885 85 G HN 0.500 nan 8.290 nan 0.000 0.467 86 R N 0.965 121.380 120.500 -0.141 0.000 2.599 86 R HA 0.564 4.903 4.340 -0.000 0.000 0.295 86 R C -1.410 174.866 176.300 -0.040 0.000 0.963 86 R CA -0.795 55.260 56.100 -0.074 0.000 0.883 86 R CB 2.873 33.135 30.300 -0.063 0.000 1.171 86 R HN 0.318 nan 8.270 nan 0.000 0.450 87 V N 1.867 121.793 119.914 0.019 0.000 2.443 87 V HA 0.462 4.581 4.120 -0.000 0.000 0.293 87 V C 0.231 176.371 176.094 0.076 0.000 1.021 87 V CA -0.742 61.613 62.300 0.092 0.000 0.848 87 V CB 1.782 33.730 31.823 0.209 0.000 0.998 87 V HN 0.965 nan 8.190 nan 0.000 0.424 88 G N 3.824 112.666 108.800 0.070 0.000 2.412 88 G HA2 0.753 4.712 3.960 -0.000 0.000 0.318 88 G HA3 0.753 4.712 3.960 -0.000 0.000 0.318 88 G C -1.104 173.843 174.900 0.078 0.000 1.146 88 G CA -0.519 44.617 45.100 0.060 0.000 0.882 88 G HN 0.696 nan 8.290 nan 0.000 0.501 89 I N 1.130 121.748 120.570 0.081 0.000 2.499 89 I HA 0.754 4.924 4.170 -0.000 0.000 0.288 89 I C 0.146 176.363 176.117 0.165 0.000 1.048 89 I CA -0.479 60.889 61.300 0.112 0.000 1.062 89 I CB 1.828 39.868 38.000 0.067 0.000 1.238 89 I HN 0.719 nan 8.210 nan 0.000 0.426 90 G N 5.114 114.035 108.800 0.202 0.000 2.727 90 G HA2 0.425 4.384 3.960 -0.000 0.000 0.289 90 G HA3 0.425 4.384 3.960 -0.000 0.000 0.289 90 G C -1.629 173.338 174.900 0.112 0.000 1.418 90 G CA -0.666 44.541 45.100 0.178 0.000 0.818 90 G HN 0.589 nan 8.290 nan 0.000 0.486 91 E N -0.443 119.717 120.200 -0.066 0.000 2.354 91 E HA 0.454 4.803 4.350 -0.000 0.000 0.269 91 E C -0.044 176.460 176.600 -0.161 0.000 1.036 91 E CA 0.047 56.268 56.400 -0.298 0.000 0.876 91 E CB 1.528 31.045 29.700 -0.305 0.000 1.009 91 E HN 0.529 nan 8.360 nan 0.000 0.416 92 I N -1.452 119.009 120.570 -0.182 0.000 3.095 92 I HA 0.498 4.667 4.170 -0.000 0.000 0.310 92 I C -2.703 173.351 176.117 -0.105 0.000 1.196 92 I CA -3.338 57.906 61.300 -0.094 0.000 0.985 92 I CB 1.943 39.917 38.000 -0.042 0.000 1.250 92 I HN 0.136 nan 8.210 nan 0.000 0.446 93 P HA 0.238 nan 4.420 nan 0.000 0.264 93 P C 0.570 177.839 177.300 -0.051 0.000 1.236 93 P CA 0.875 63.941 63.100 -0.057 0.000 0.811 93 P CB 0.308 31.986 31.700 -0.036 0.000 0.840 94 G N 1.978 110.739 108.800 -0.065 0.000 2.229 94 G HA2 0.112 4.072 3.960 -0.000 0.000 0.189 94 G HA3 0.112 4.072 3.960 -0.000 0.000 0.189 94 G C 0.392 175.263 174.900 -0.048 0.000 1.000 94 G CA 0.061 45.136 45.100 -0.043 0.000 0.663 94 G HN 0.921 nan 8.290 nan 0.000 0.493 95 G N -0.901 107.829 108.800 -0.117 0.000 2.374 95 G HA2 0.475 4.435 3.960 -0.000 0.000 0.067 95 G HA3 0.475 4.435 3.960 -0.000 0.000 0.067 95 G C -0.999 173.682 174.900 -0.365 0.000 1.023 95 G CA 0.030 45.038 45.100 -0.154 0.000 1.131 95 G HN 0.852 nan 8.290 nan 0.000 0.436 96 F N 1.129 121.076 119.950 -0.005 0.000 2.579 96 F HA 0.798 5.324 4.527 -0.000 0.000 0.324 96 F C 0.827 176.624 175.800 -0.005 0.000 1.058 96 F CA 0.123 58.121 58.000 -0.003 0.000 0.944 96 F CB 2.392 41.389 39.000 -0.004 0.000 1.245 96 F HN 0.791 nan 8.300 nan 0.000 0.477 97 G N 0.910 109.820 108.800 0.183 0.000 2.680 97 G HA2 0.741 4.701 3.960 -0.000 0.000 0.290 97 G HA3 0.741 4.701 3.960 -0.000 0.000 0.290 97 G C -1.870 173.091 174.900 0.102 0.000 1.355 97 G CA -0.856 44.306 45.100 0.104 0.000 0.903 97 G HN 0.551 nan 8.290 nan 0.000 0.474 98 L N -0.192 121.076 121.223 0.075 0.000 2.334 98 L HA 0.841 5.181 4.340 -0.000 0.000 0.270 98 L C -0.397 176.531 176.870 0.096 0.000 1.018 98 L CA -1.260 53.631 54.840 0.085 0.000 0.811 98 L CB 2.002 44.102 42.059 0.070 0.000 1.271 98 L HN 0.403 nan 8.230 nan 0.000 0.443 99 V N 1.799 121.777 119.914 0.105 0.000 2.841 99 V HA 0.652 4.772 4.120 -0.000 0.000 0.310 99 V C -1.110 175.044 176.094 0.101 0.000 1.090 99 V CA -0.406 61.950 62.300 0.093 0.000 0.930 99 V CB 2.554 34.411 31.823 0.057 0.000 1.014 99 V HN 0.423 nan 8.190 nan 0.000 0.425 100 V N 5.241 125.205 119.914 0.083 0.000 2.680 100 V HA 0.652 4.771 4.120 -0.000 0.000 0.309 100 V C -0.567 175.468 176.094 -0.098 0.000 1.052 100 V CA -0.558 61.750 62.300 0.012 0.000 0.908 100 V CB 1.999 33.845 31.823 0.038 0.000 1.001 100 V HN 0.983 nan 8.190 nan 0.000 0.431 101 E N 4.089 124.192 120.200 -0.161 0.000 2.241 101 E HA 0.569 4.919 4.350 -0.000 0.000 0.263 101 E C -1.540 174.887 176.600 -0.288 0.000 0.882 101 E CA -0.511 55.773 56.400 -0.193 0.000 0.769 101 E CB 2.334 31.961 29.700 -0.122 0.000 1.185 101 E HN 0.498 nan 8.360 nan 0.000 0.415 102 L N 3.415 124.408 121.223 -0.383 0.000 2.298 102 L HA 0.517 4.856 4.340 -0.000 0.000 0.284 102 L C -0.082 176.595 176.870 -0.321 0.000 1.013 102 L CA -0.616 53.947 54.840 -0.461 0.000 0.824 102 L CB 1.220 42.794 42.059 -0.807 0.000 1.221 102 L HN 0.323 nan 8.230 nan 0.000 0.418 103 R N 4.086 124.453 120.500 -0.222 0.000 2.215 103 R HA 0.528 4.868 4.340 -0.000 0.000 0.337 103 R C -0.973 175.261 176.300 -0.110 0.000 1.010 103 R CA -0.617 55.398 56.100 -0.142 0.000 0.871 103 R CB 1.141 31.380 30.300 -0.102 0.000 1.134 103 R HN 0.444 nan 8.270 nan 0.000 0.477 104 I N 2.311 122.831 120.570 -0.083 0.000 2.336 104 I HA 0.405 4.575 4.170 -0.000 0.000 0.292 104 I C 0.135 176.253 176.117 0.002 0.000 0.991 104 I CA -0.172 61.119 61.300 -0.015 0.000 1.227 104 I CB 1.937 39.968 38.000 0.053 0.000 1.366 104 I HN 0.532 nan 8.210 nan 0.000 0.466 105 A N 5.529 128.355 122.820 0.011 0.000 2.374 105 A HA 0.922 5.241 4.320 -0.000 0.000 0.317 105 A C -0.920 176.676 177.584 0.020 0.000 1.094 105 A CA -0.564 51.479 52.037 0.009 0.000 0.765 105 A CB 1.687 20.686 19.000 -0.001 0.000 1.268 105 A HN 0.451 nan 8.150 nan 0.000 0.438 106 V N 2.194 122.117 119.914 0.016 0.000 2.722 106 V HA 0.155 4.275 4.120 -0.000 0.000 0.260 106 V C 0.052 176.151 176.094 0.009 0.000 0.941 106 V CA -0.578 61.731 62.300 0.015 0.000 0.888 106 V CB 1.064 32.899 31.823 0.020 0.000 1.059 106 V HN 0.906 nan 8.190 nan 0.000 0.486 107 S N 2.742 118.445 115.700 0.005 0.000 2.575 107 S HA 0.351 4.821 4.470 -0.000 0.000 0.295 107 S C 1.415 176.016 174.600 0.002 0.000 1.267 107 S CA 1.130 59.331 58.200 0.002 0.000 1.074 107 S CB 0.530 63.731 63.200 0.001 0.000 0.829 107 S HN 1.675 nan 8.310 nan 0.000 0.497 108 G N 2.663 111.464 108.800 0.001 0.000 2.195 108 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.246 108 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.246 108 G C 0.022 174.923 174.900 0.002 0.000 0.984 108 G CA 0.267 45.368 45.100 0.001 0.000 0.633 108 G HN 0.661 nan 8.290 nan 0.000 0.525 109 M N 1.898 121.500 119.600 0.003 0.000 2.216 109 M HA 0.520 5.000 4.480 -0.000 0.000 0.356 109 M C 0.118 176.421 176.300 0.005 0.000 1.205 109 M CA -0.598 54.704 55.300 0.004 0.000 1.122 109 M CB 0.545 33.149 32.600 0.007 0.000 1.571 109 M HN 0.073 nan 8.290 nan 0.000 0.464 110 E N 3.595 123.797 120.200 0.004 0.000 2.414 110 E HA -0.003 4.347 4.350 -0.000 0.000 0.263 110 E C 0.749 177.354 176.600 0.007 0.000 1.000 110 E CA 0.038 56.440 56.400 0.004 0.000 0.914 110 E CB 0.427 30.130 29.700 0.004 0.000 0.948 110 E HN 0.646 nan 8.360 nan 0.000 0.444 111 R N 1.656 122.160 120.500 0.007 0.000 2.091 111 R HA -0.153 4.186 4.340 -0.000 0.000 0.238 111 R C 2.199 178.506 176.300 0.012 0.000 1.136 111 R CA 1.678 57.783 56.100 0.008 0.000 0.959 111 R CB -1.154 29.149 30.300 0.005 0.000 0.856 111 R HN 0.659 nan 8.270 nan 0.000 0.437 112 S N 0.782 116.488 115.700 0.010 0.000 2.359 112 S HA -0.221 4.249 4.470 -0.000 0.000 0.224 112 S C 2.020 176.629 174.600 0.015 0.000 1.035 112 S CA 1.665 59.872 58.200 0.012 0.000 1.018 112 S CB -0.313 62.893 63.200 0.010 0.000 0.876 112 S HN 0.192 nan 8.310 nan 0.000 0.448 113 M N 1.389 120.996 119.600 0.013 0.000 2.099 113 M HA 0.188 4.668 4.480 -0.000 0.000 0.262 113 M C 1.957 178.269 176.300 0.020 0.000 1.067 113 M CA 1.183 56.491 55.300 0.013 0.000 1.124 113 M CB -1.023 31.581 32.600 0.007 0.000 1.353 113 M HN 0.381 nan 8.290 nan 0.000 0.410 114 L N 0.221 121.457 121.223 0.022 0.000 2.083 114 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 114 L C 2.344 179.241 176.870 0.045 0.000 1.083 114 L CA 2.118 56.978 54.840 0.032 0.000 0.752 114 L CB -1.212 40.864 42.059 0.028 0.000 0.899 114 L HN 0.533 nan 8.230 nan 0.000 0.433 115 Q N -0.958 118.864 119.800 0.037 0.000 2.050 115 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 115 Q C 2.080 178.113 176.000 0.055 0.000 0.980 115 Q CA 2.713 58.542 55.803 0.044 0.000 0.840 115 Q CB -0.595 28.162 28.738 0.031 0.000 0.898 115 Q HN 0.532 nan 8.270 nan 0.000 0.424 116 T N 0.911 115.491 114.554 0.043 0.000 2.720 116 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 116 T C 1.685 176.416 174.700 0.052 0.000 1.037 116 T CA 1.478 63.604 62.100 0.044 0.000 1.144 116 T CB -0.265 68.620 68.868 0.028 0.000 0.864 116 T HN 0.230 nan 8.240 nan 0.000 0.444 117 L N 0.516 121.766 121.223 0.046 0.000 2.056 117 L HA -0.054 4.286 4.340 -0.000 0.000 0.207 117 L C 2.691 179.603 176.870 0.070 0.000 1.078 117 L CA 0.829 55.693 54.840 0.041 0.000 0.749 117 L CB -0.710 41.364 42.059 0.024 0.000 0.901 117 L HN 0.138 nan 8.230 nan 0.000 0.433 118 V N -0.009 119.975 119.914 0.117 0.000 2.343 118 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 118 V C 2.131 178.384 176.094 0.265 0.000 1.051 118 V CA 1.906 64.345 62.300 0.232 0.000 1.036 118 V CB -0.491 31.459 31.823 0.212 0.000 0.654 118 V HN 0.441 nan 8.190 nan 0.000 0.451 119 D N -0.142 120.367 120.400 0.180 0.000 2.144 119 D HA -0.142 4.497 4.640 -0.000 0.000 0.199 119 D C 2.253 178.669 176.300 0.192 0.000 0.984 119 D CA 1.168 55.287 54.000 0.198 0.000 0.834 119 D CB -0.158 40.722 40.800 0.132 0.000 0.955 119 D HN 0.428 nan 8.370 nan 0.000 0.465 120 K N 0.610 121.086 120.400 0.126 0.000 2.057 120 K HA 0.016 4.336 4.320 -0.000 0.000 0.206 120 K C 2.139 178.795 176.600 0.093 0.000 1.050 120 K CA 0.978 57.324 56.287 0.098 0.000 0.935 120 K CB -0.020 32.520 32.500 0.067 0.000 0.715 120 K HN 0.000 nan 8.250 nan 0.000 0.439 121 A N 0.914 123.760 122.820 0.043 0.000 1.933 121 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 121 A C 1.937 179.522 177.584 0.001 0.000 1.175 121 A CA 1.436 53.396 52.037 -0.128 0.000 0.628 121 A CB -0.824 17.859 19.000 -0.529 0.000 0.814 121 A HN 0.416 nan 8.150 nan 0.000 0.444 122 H N -0.684 118.481 119.070 0.159 0.000 2.421 122 H HA -0.042 4.514 4.556 -0.000 0.000 0.298 122 H C 2.262 177.712 175.328 0.203 0.000 1.087 122 H CA 1.194 57.464 56.048 0.369 0.000 1.330 122 H CB 0.109 30.086 29.762 0.359 0.000 1.388 122 H HN 0.444 nan 8.280 nan 0.000 0.526 123 R N 0.155 120.722 120.500 0.112 0.000 2.115 123 R HA -0.065 4.275 4.340 -0.000 0.000 0.226 123 R C 2.286 178.585 176.300 -0.002 0.000 1.100 123 R CA 1.235 57.340 56.100 0.007 0.000 0.980 123 R CB 0.229 30.551 30.300 0.038 0.000 0.875 123 R HN 0.288 nan 8.270 nan 0.000 0.445 124 V N -2.991 116.932 119.914 0.015 0.000 3.644 124 V HA 0.157 4.277 4.120 -0.000 0.000 0.267 124 V C 0.883 176.949 176.094 -0.046 0.000 1.277 124 V CA -0.653 61.627 62.300 -0.034 0.000 1.096 124 V CB -0.155 31.635 31.823 -0.055 0.000 0.828 124 V HN 0.189 nan 8.190 nan 0.000 0.446 125 C N 3.337 122.653 119.300 0.026 0.000 2.638 125 C HA 0.329 4.789 4.460 -0.000 0.000 0.410 125 C C -0.088 174.926 174.990 0.040 0.000 1.404 125 C CA -0.411 58.661 59.018 0.090 0.000 1.651 125 C CB 0.668 28.603 27.740 0.325 0.000 2.495 125 C HN 0.428 nan 8.230 nan 0.000 0.606 126 P HA -0.124 nan 4.420 nan 0.000 0.216 126 P C 0.663 177.762 177.300 -0.335 0.000 1.150 126 P CA 1.833 64.815 63.100 -0.197 0.000 0.843 126 P CB -0.072 31.470 31.700 -0.263 0.000 0.787 127 Y N -1.066 119.117 120.300 -0.195 0.000 2.373 127 Y HA -0.067 4.483 4.550 -0.000 0.000 0.293 127 Y C 2.526 178.187 175.900 -0.397 0.000 1.129 127 Y CA 1.148 58.975 58.100 -0.455 0.000 1.226 127 Y CB -0.834 37.003 38.460 -1.038 0.000 1.000 127 Y HN -0.068 nan 8.280 nan 0.000 0.549 128 S N -0.173 115.530 115.700 0.005 0.000 2.387 128 S HA -0.137 4.333 4.470 -0.000 0.000 0.226 128 S C 1.761 176.382 174.600 0.036 0.000 1.026 128 S CA 0.959 59.289 58.200 0.217 0.000 0.972 128 S CB -0.215 63.201 63.200 0.360 0.000 0.814 128 S HN 0.496 nan 8.310 nan 0.000 0.477 129 N N 2.017 120.697 118.700 -0.032 0.000 2.188 129 N HA 0.043 4.782 4.740 -0.000 0.000 0.184 129 N C 1.796 177.278 175.510 -0.047 0.000 1.018 129 N CA 1.141 54.158 53.050 -0.055 0.000 0.858 129 N CB -0.469 37.974 38.487 -0.073 0.000 0.989 129 N HN 0.401 nan 8.380 nan 0.000 0.426 130 A N 0.418 123.193 122.820 -0.075 0.000 1.972 130 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 130 A C 2.089 179.680 177.584 0.012 0.000 1.169 130 A CA 2.024 54.025 52.037 -0.061 0.000 0.635 130 A CB -0.620 18.305 19.000 -0.125 0.000 0.810 130 A HN 0.476 nan 8.150 nan 0.000 0.446 131 T N -3.747 110.848 114.554 0.069 0.000 3.054 131 T HA 0.283 4.633 4.350 -0.000 0.000 0.255 131 T C 0.711 175.481 174.700 0.117 0.000 1.035 131 T CA -0.267 61.912 62.100 0.132 0.000 0.941 131 T CB -0.242 68.789 68.868 0.272 0.000 1.026 131 T HN 0.232 nan 8.240 nan 0.000 0.533 132 R N 1.697 122.241 120.500 0.073 0.000 2.494 132 R HA 0.366 4.706 4.340 -0.000 0.000 0.291 132 R C 1.655 177.986 176.300 0.051 0.000 0.953 132 R CA 1.396 57.527 56.100 0.053 0.000 1.098 132 R CB -0.846 29.456 30.300 0.002 0.000 0.911 132 R HN 0.482 nan 8.270 nan 0.000 0.407 133 G N 3.038 111.876 108.800 0.064 0.000 2.220 133 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.269 133 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.269 133 G C 0.691 175.621 174.900 0.051 0.000 0.977 133 G CA 0.886 46.017 45.100 0.052 0.000 0.634 133 G HN 0.744 nan 8.290 nan 0.000 0.539 134 N N -0.134 118.602 118.700 0.060 0.000 2.402 134 N HA 0.357 5.097 4.740 -0.000 0.000 0.174 134 N C 1.013 176.561 175.510 0.063 0.000 1.027 134 N CA 0.946 54.027 53.050 0.052 0.000 0.891 134 N CB 0.340 38.854 38.487 0.045 0.000 1.016 134 N HN 0.776 nan 8.380 nan 0.000 0.439 135 I N -3.034 117.591 120.570 0.092 0.000 3.074 135 I HA 0.452 4.622 4.170 -0.000 0.000 0.310 135 I C -1.595 174.590 176.117 0.113 0.000 1.153 135 I CA -1.142 60.217 61.300 0.099 0.000 0.993 135 I CB 2.060 40.134 38.000 0.124 0.000 1.237 135 I HN -0.309 nan 8.210 nan 0.000 0.443 136 D N 2.924 123.380 120.400 0.094 0.000 2.308 136 D HA 0.386 5.026 4.640 -0.000 0.000 0.251 136 D C -0.587 175.769 176.300 0.092 0.000 1.127 136 D CA 0.046 54.096 54.000 0.083 0.000 0.876 136 D CB 2.330 43.160 40.800 0.050 0.000 1.176 136 D HN 0.296 nan 8.370 nan 0.000 0.446 137 V N 3.265 123.237 119.914 0.096 0.000 2.326 137 V HA 0.154 4.273 4.120 -0.000 0.000 0.281 137 V C 0.153 176.195 176.094 -0.088 0.000 1.015 137 V CA -0.824 61.496 62.300 0.034 0.000 0.823 137 V CB 1.639 33.556 31.823 0.157 0.000 1.009 137 V HN 0.236 nan 8.190 nan 0.000 0.436 138 V N 6.620 126.458 119.914 -0.126 0.000 2.406 138 V HA 0.382 4.502 4.120 -0.000 0.000 0.272 138 V C 0.084 176.037 176.094 -0.235 0.000 1.043 138 V CA -0.388 61.828 62.300 -0.141 0.000 0.915 138 V CB 1.290 33.057 31.823 -0.093 0.000 0.988 138 V HN 0.622 nan 8.190 nan 0.000 0.466 139 L N 6.799 127.875 121.223 -0.245 0.000 2.257 139 L HA 0.570 4.909 4.340 -0.000 0.000 0.290 139 L C -0.430 176.342 176.870 -0.163 0.000 1.044 139 L CA -0.074 54.597 54.840 -0.281 0.000 0.810 139 L CB 0.871 42.765 42.059 -0.275 0.000 1.193 139 L HN 0.495 nan 8.230 nan 0.000 0.425 140 I N 4.469 124.943 120.570 -0.159 0.000 2.433 140 I HA 0.356 4.525 4.170 -0.000 0.000 0.292 140 I C -0.305 175.766 176.117 -0.077 0.000 1.001 140 I CA -0.565 60.675 61.300 -0.099 0.000 1.119 140 I CB 2.100 40.043 38.000 -0.095 0.000 1.289 140 I HN 0.397 nan 8.210 nan 0.000 0.438 141 L N 7.110 128.306 121.223 -0.044 0.000 2.276 141 L HA 0.545 4.885 4.340 -0.000 0.000 0.286 141 L C -0.171 176.684 176.870 -0.025 0.000 1.061 141 L CA -0.562 54.263 54.840 -0.025 0.000 0.807 141 L CB 0.792 42.846 42.059 -0.008 0.000 1.177 141 L HN 0.526 nan 8.230 nan 0.000 0.429 142 I N -1.588 118.968 120.570 -0.023 0.000 2.530 142 I HA 0.538 4.708 4.170 -0.000 0.000 0.297 142 I C -0.409 175.700 176.117 -0.012 0.000 1.011 142 I CA -0.968 60.320 61.300 -0.021 0.000 1.107 142 I CB 1.749 39.732 38.000 -0.028 0.000 1.285 142 I HN 0.351 nan 8.210 nan 0.000 0.436 143 D N 0.000 120.393 120.400 -0.011 0.000 6.856 143 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 143 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 143 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 143 D HN 0.000 nan 8.370 nan 0.000 0.683