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 3mi0_1_W DATA FIRST_RESID 6 DATA SEQUENCE FISPEQAMRE RSELARKGIA RAKSVVALAY AGGVLFVAEN PSRSLQKISE DATA SEQUENCE LYDRVGFAAA GKFNEFDNLR RGGIQFADTR GYAYDRRDVT GRQLANVYAQ DATA SEQUENCE TLGTIFTEQA KPYEVELCVA EVAHYGETKR PELYRITYDG SIADEPHFVV DATA SEQUENCE MGGTTEPIAN ALKESYAENA SLTDALRIAV AALRAXXXXX XXXXXXXXGV DATA SEQUENCE ASLEVAVLDA NRPRRAFRRI TGSALQALL 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 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.802 175.800 0.003 0.000 0.967 6 F CA 0.000 58.002 58.000 0.003 0.000 1.383 6 F CB 0.000 39.002 39.000 0.004 0.000 1.145 7 I N 1.928 122.568 120.570 0.117 0.000 2.577 7 I HA 0.516 4.686 4.170 0.000 0.000 0.300 7 I C 0.155 176.335 176.117 0.105 0.000 0.990 7 I CA -0.244 61.106 61.300 0.083 0.000 1.283 7 I CB 1.596 39.612 38.000 0.026 0.000 1.411 7 I HN 0.515 nan 8.210 nan 0.000 0.515 8 S N 7.958 123.704 115.700 0.076 0.000 2.443 8 S HA 0.277 4.747 4.470 0.000 0.000 0.284 8 S C -1.280 173.356 174.600 0.060 0.000 1.206 8 S CA -1.199 57.042 58.200 0.069 0.000 1.074 8 S CB 0.560 63.790 63.200 0.050 0.000 0.963 8 S HN 0.589 nan 8.310 nan 0.000 0.501 9 P HA -0.114 nan 4.420 nan 0.000 0.216 9 P C 1.016 178.352 177.300 0.060 0.000 1.153 9 P CA 1.124 64.262 63.100 0.063 0.000 0.848 9 P CB 0.152 31.895 31.700 0.072 0.000 0.787 10 E N -0.208 120.026 120.200 0.056 0.000 2.153 10 E HA -0.186 4.164 4.350 0.000 0.000 0.194 10 E C 2.387 179.020 176.600 0.056 0.000 0.988 10 E CA 0.893 57.327 56.400 0.056 0.000 0.811 10 E CB -0.158 29.569 29.700 0.046 0.000 0.746 10 E HN 0.401 nan 8.360 nan 0.000 0.466 11 Q N 0.036 119.865 119.800 0.047 0.000 2.020 11 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 11 Q C 2.321 178.347 176.000 0.043 0.000 0.982 11 Q CA 1.270 57.098 55.803 0.042 0.000 0.838 11 Q CB -0.212 28.546 28.738 0.033 0.000 0.899 11 Q HN 0.233 nan 8.270 nan 0.000 0.423 12 A N 1.316 124.158 122.820 0.036 0.000 1.869 12 A HA -0.268 4.052 4.320 0.000 0.000 0.218 12 A C 2.114 179.724 177.584 0.042 0.000 1.203 12 A CA 1.937 53.985 52.037 0.019 0.000 0.638 12 A CB -0.792 18.209 19.000 0.003 0.000 0.831 12 A HN 0.346 nan 8.150 nan 0.000 0.450 13 M N -1.675 117.981 119.600 0.093 0.000 2.143 13 M HA -0.233 4.247 4.480 0.000 0.000 0.258 13 M C 2.404 178.834 176.300 0.216 0.000 1.071 13 M CA 2.139 57.560 55.300 0.201 0.000 1.088 13 M CB -0.486 32.234 32.600 0.200 0.000 1.360 13 M HN 0.561 nan 8.290 nan 0.000 0.404 14 R N 0.268 120.847 120.500 0.131 0.000 2.061 14 R HA -0.126 4.214 4.340 0.000 0.000 0.230 14 R C 2.139 178.497 176.300 0.097 0.000 1.140 14 R CA 1.325 57.491 56.100 0.111 0.000 0.940 14 R CB -0.010 30.334 30.300 0.073 0.000 0.839 14 R HN 0.220 nan 8.270 nan 0.000 0.429 15 E N 0.741 120.978 120.200 0.061 0.000 2.035 15 E HA -0.261 4.090 4.350 0.000 0.000 0.204 15 E C 2.107 178.729 176.600 0.036 0.000 1.025 15 E CA 1.683 58.103 56.400 0.034 0.000 0.835 15 E CB -0.333 29.373 29.700 0.009 0.000 0.764 15 E HN 0.360 nan 8.360 nan 0.000 0.457 16 R N 0.386 120.895 120.500 0.015 0.000 2.094 16 R HA -0.139 4.202 4.340 0.000 0.000 0.239 16 R C 2.663 179.058 176.300 0.159 0.000 1.137 16 R CA 1.668 57.753 56.100 -0.024 0.000 0.943 16 R CB -0.659 29.457 30.300 -0.308 0.000 0.850 16 R HN 0.074 nan 8.270 nan 0.000 0.433 17 S N 0.333 116.251 115.700 0.363 0.000 2.370 17 S HA -0.172 4.298 4.470 0.000 0.000 0.226 17 S C 1.840 176.493 174.600 0.089 0.000 1.033 17 S CA 1.280 59.747 58.200 0.444 0.000 1.011 17 S CB -0.091 63.380 63.200 0.453 0.000 0.852 17 S HN 0.236 nan 8.310 nan 0.000 0.457 18 E N 1.018 121.262 120.200 0.074 0.000 2.051 18 E HA -0.095 4.255 4.350 0.000 0.000 0.192 18 E C 2.140 178.720 176.600 -0.034 0.000 0.991 18 E CA 0.895 57.302 56.400 0.013 0.000 0.799 18 E CB -0.741 28.976 29.700 0.027 0.000 0.748 18 E HN 0.557 nan 8.360 nan 0.000 0.449 19 L N 0.362 121.572 121.223 -0.021 0.000 2.043 19 L HA -0.232 4.108 4.340 0.000 0.000 0.212 19 L C 2.214 179.038 176.870 -0.077 0.000 1.075 19 L CA 1.774 56.593 54.840 -0.034 0.000 0.752 19 L CB -0.200 41.847 42.059 -0.019 0.000 0.891 19 L HN 0.076 nan 8.230 nan 0.000 0.432 20 A N -0.461 122.267 122.820 -0.153 0.000 1.898 20 A HA -0.197 4.123 4.320 0.000 0.000 0.214 20 A C 2.413 179.772 177.584 -0.373 0.000 1.183 20 A CA 1.324 53.181 52.037 -0.301 0.000 0.622 20 A CB -0.564 18.088 19.000 -0.581 0.000 0.824 20 A HN 0.460 nan 8.150 nan 0.000 0.444 21 R N 0.081 120.339 120.500 -0.402 0.000 2.096 21 R HA -0.143 4.197 4.340 0.000 0.000 0.235 21 R C 2.047 178.288 176.300 -0.099 0.000 1.127 21 R CA 1.781 57.747 56.100 -0.224 0.000 0.968 21 R CB -0.225 30.010 30.300 -0.108 0.000 0.861 21 R HN 0.506 nan 8.270 nan 0.000 0.440 22 K N -0.822 119.532 120.400 -0.078 0.000 2.002 22 K HA -0.104 4.216 4.320 0.000 0.000 0.209 22 K C 2.077 178.660 176.600 -0.028 0.000 1.048 22 K CA 1.502 57.766 56.287 -0.037 0.000 0.930 22 K CB -0.381 32.103 32.500 -0.027 0.000 0.714 22 K HN 0.352 nan 8.250 nan 0.000 0.438 23 G N 1.470 110.249 108.800 -0.036 0.000 2.418 23 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 23 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 23 G C 1.519 176.421 174.900 0.004 0.000 1.158 23 G CA 0.748 45.840 45.100 -0.013 0.000 0.771 23 G HN 0.155 nan 8.290 nan 0.000 0.545 24 I N 1.245 121.809 120.570 -0.009 0.000 2.252 24 I HA -0.105 4.066 4.170 0.000 0.000 0.245 24 I C 3.278 179.405 176.117 0.018 0.000 1.102 24 I CA 0.839 62.149 61.300 0.017 0.000 1.385 24 I CB -0.239 37.770 38.000 0.015 0.000 1.064 24 I HN 0.233 nan 8.210 nan 0.000 0.414 25 A N 0.881 123.703 122.820 0.004 0.000 1.933 25 A HA -0.232 4.088 4.320 0.000 0.000 0.218 25 A C 2.312 179.903 177.584 0.013 0.000 1.175 25 A CA 1.524 53.567 52.037 0.009 0.000 0.628 25 A CB -0.617 18.385 19.000 0.003 0.000 0.814 25 A HN 0.388 nan 8.150 nan 0.000 0.444 26 R N -0.486 120.021 120.500 0.011 0.000 2.340 26 R HA 0.348 4.688 4.340 0.000 0.000 0.215 26 R C 0.189 176.504 176.300 0.025 0.000 1.017 26 R CA 0.507 56.615 56.100 0.015 0.000 1.111 26 R CB -0.421 29.885 30.300 0.010 0.000 1.049 26 R HN 0.478 nan 8.270 nan 0.000 0.490 27 A N 0.428 123.268 122.820 0.033 0.000 2.386 27 A HA 0.488 4.808 4.320 0.000 0.000 0.308 27 A C -0.797 176.813 177.584 0.044 0.000 1.128 27 A CA -0.961 51.105 52.037 0.049 0.000 0.789 27 A CB 0.983 20.028 19.000 0.075 0.000 1.325 27 A HN 0.122 nan 8.150 nan 0.000 0.437 28 K N 0.629 121.062 120.400 0.054 0.000 2.397 28 K HA 0.242 4.563 4.320 0.000 0.000 0.265 28 K C 0.056 176.675 176.600 0.032 0.000 0.982 28 K CA 0.342 56.654 56.287 0.043 0.000 0.931 28 K CB 0.220 32.753 32.500 0.054 0.000 0.943 28 K HN 0.580 nan 8.250 nan 0.000 0.501 29 S N 0.027 115.740 115.700 0.021 0.000 2.638 29 S HA 0.603 5.073 4.470 0.000 0.000 0.298 29 S C -0.531 174.075 174.600 0.010 0.000 1.111 29 S CA -0.883 57.324 58.200 0.012 0.000 1.027 29 S CB 1.601 64.807 63.200 0.009 0.000 1.064 29 S HN 0.293 nan 8.310 nan 0.000 0.525 30 V N 1.813 121.729 119.914 0.004 0.000 2.925 30 V HA 0.766 4.887 4.120 0.000 0.000 0.311 30 V C -0.686 175.428 176.094 0.032 0.000 1.104 30 V CA -0.876 61.434 62.300 0.016 0.000 0.954 30 V CB 1.720 33.535 31.823 -0.013 0.000 1.022 30 V HN 0.782 nan 8.190 nan 0.000 0.427 31 V N 0.069 120.015 119.914 0.054 0.000 2.925 31 V HA 1.073 5.193 4.120 0.000 0.000 0.311 31 V C -0.377 175.763 176.094 0.077 0.000 1.104 31 V CA -0.751 61.581 62.300 0.053 0.000 0.954 31 V CB 1.773 33.599 31.823 0.004 0.000 1.022 31 V HN 1.538 nan 8.190 nan 0.000 0.427 32 A N 4.659 127.510 122.820 0.052 0.000 2.374 32 A HA 0.986 5.306 4.320 0.000 0.000 0.305 32 A C -1.144 176.423 177.584 -0.029 0.000 1.053 32 A CA -0.621 51.367 52.037 -0.082 0.000 0.726 32 A CB 1.499 20.435 19.000 -0.107 0.000 1.229 32 A HN 2.055 nan 8.150 nan 0.000 0.431 33 L N -0.372 120.821 121.223 -0.050 0.000 2.466 33 L HA 0.952 5.292 4.340 0.000 0.000 0.258 33 L C -0.011 176.938 176.870 0.131 0.000 0.973 33 L CA -1.077 53.821 54.840 0.096 0.000 0.826 33 L CB 0.975 43.158 42.059 0.207 0.000 1.372 33 L HN 0.953 nan 8.230 nan 0.000 0.409 34 A N 1.515 124.447 122.820 0.187 0.000 2.388 34 A HA 0.688 5.008 4.320 0.000 0.000 0.257 34 A C -0.733 177.081 177.584 0.383 0.000 1.095 34 A CA 0.142 52.305 52.037 0.210 0.000 0.791 34 A CB -0.091 19.003 19.000 0.156 0.000 1.029 34 A HN 1.176 nan 8.150 nan 0.000 0.489 35 Y N -1.638 118.720 120.300 0.097 0.000 2.715 35 Y HA 0.639 5.189 4.550 0.000 0.000 0.331 35 Y C 1.018 176.938 175.900 0.034 0.000 1.197 35 Y CA -0.405 57.734 58.100 0.064 0.000 1.079 35 Y CB 0.765 39.242 38.460 0.028 0.000 1.298 35 Y HN 0.697 nan 8.280 nan 0.000 0.477 36 A N 0.878 123.685 122.820 -0.021 0.000 1.892 36 A HA -0.055 4.265 4.320 0.000 0.000 0.218 36 A C 1.895 179.232 177.584 -0.412 0.000 1.188 36 A CA 2.285 54.236 52.037 -0.144 0.000 0.631 36 A CB -1.726 17.286 19.000 0.021 0.000 0.822 36 A HN 1.276 nan 8.150 nan 0.000 0.447 37 G N -2.576 105.686 108.800 -0.896 0.000 2.985 37 G HA2 0.441 4.402 3.960 0.000 0.000 0.209 37 G HA3 0.441 4.402 3.960 0.000 0.000 0.209 37 G C 0.783 175.239 174.900 -0.739 0.000 1.165 37 G CA 0.807 45.492 45.100 -0.692 0.000 0.776 37 G HN 1.498 nan 8.290 nan 0.000 0.541 38 G N -1.361 106.864 108.800 -0.957 0.000 2.061 38 G HA2 0.132 4.092 3.960 0.000 0.000 0.059 38 G HA3 0.132 4.092 3.960 0.000 0.000 0.059 38 G C -1.253 173.488 174.900 -0.266 0.000 1.013 38 G CA 0.050 44.901 45.100 -0.416 0.000 1.185 38 G HN 0.653 nan 8.290 nan 0.000 0.410 39 V N 0.877 120.792 119.914 0.000 0.000 2.789 39 V HA 0.769 4.889 4.120 0.000 0.000 0.311 39 V C -0.955 175.198 176.094 0.098 0.000 1.073 39 V CA -0.572 61.754 62.300 0.043 0.000 0.921 39 V CB 1.759 33.487 31.823 -0.158 0.000 1.009 39 V HN 1.034 nan 8.190 nan 0.000 0.426 40 L N 4.112 125.318 121.223 -0.029 0.000 2.341 40 L HA 0.744 5.084 4.340 0.000 0.000 0.278 40 L C -1.473 175.224 176.870 -0.288 0.000 1.005 40 L CA 0.080 54.842 54.840 -0.130 0.000 0.818 40 L CB 1.434 43.374 42.059 -0.198 0.000 1.259 40 L HN 0.457 nan 8.230 nan 0.000 0.418 41 F N 4.762 124.724 119.950 0.019 0.000 2.449 41 F HA 0.680 5.207 4.527 0.000 0.000 0.342 41 F C -0.345 175.455 175.800 0.000 0.000 1.127 41 F CA -0.651 57.364 58.000 0.025 0.000 0.975 41 F CB 2.027 41.061 39.000 0.056 0.000 1.146 41 F HN 0.132 nan 8.300 nan 0.000 0.444 42 V N 3.042 123.059 119.914 0.172 0.000 2.623 42 V HA 0.868 4.988 4.120 0.000 0.000 0.304 42 V C -0.642 175.501 176.094 0.081 0.000 1.054 42 V CA -0.813 61.542 62.300 0.091 0.000 0.882 42 V CB 1.573 33.414 31.823 0.029 0.000 1.002 42 V HN 0.877 nan 8.190 nan 0.000 0.424 43 A N 2.945 125.807 122.820 0.069 0.000 2.435 43 A HA 0.726 5.046 4.320 0.000 0.000 0.304 43 A C -0.380 177.229 177.584 0.041 0.000 1.064 43 A CA -0.639 51.429 52.037 0.051 0.000 0.727 43 A CB 1.483 20.512 19.000 0.048 0.000 1.284 43 A HN 0.833 nan 8.150 nan 0.000 0.415 44 E N 1.582 121.802 120.200 0.033 0.000 1.985 44 E HA 0.132 4.482 4.350 0.000 0.000 0.268 44 E C -0.885 175.740 176.600 0.042 0.000 1.219 44 E CA 0.072 56.490 56.400 0.030 0.000 0.942 44 E CB 0.007 29.722 29.700 0.024 0.000 1.045 44 E HN 0.477 nan 8.360 nan 0.000 0.413 45 N N 5.072 123.798 118.700 0.042 0.000 2.454 45 N HA 0.240 4.980 4.740 0.000 0.000 0.291 45 N C -2.381 173.149 175.510 0.033 0.000 1.079 45 N CA -1.798 51.281 53.050 0.048 0.000 0.893 45 N CB 1.956 40.485 38.487 0.071 0.000 1.512 45 N HN 0.150 nan 8.380 nan 0.000 0.497 46 P HA 0.077 nan 4.420 nan 0.000 0.232 46 P C 0.144 177.447 177.300 0.005 0.000 1.170 46 P CA 0.170 63.277 63.100 0.012 0.000 0.824 46 P CB 0.336 32.039 31.700 0.005 0.000 0.896 47 S N 0.981 116.681 115.700 -0.001 0.000 2.544 47 S HA 0.004 4.474 4.470 0.000 0.000 0.290 47 S C 1.646 176.245 174.600 -0.002 0.000 1.276 47 S CA -0.351 57.838 58.200 -0.019 0.000 1.075 47 S CB 0.205 63.372 63.200 -0.054 0.000 0.849 47 S HN 0.108 nan 8.310 nan 0.000 0.494 48 R N 3.445 123.940 120.500 -0.007 0.000 2.075 48 R HA -0.005 4.335 4.340 0.000 0.000 0.232 48 R C 1.812 178.119 176.300 0.011 0.000 1.126 48 R CA 1.669 57.772 56.100 0.006 0.000 0.963 48 R CB -0.615 29.686 30.300 0.002 0.000 0.858 48 R HN 0.547 nan 8.270 nan 0.000 0.435 49 S N 1.054 116.747 115.700 -0.011 0.000 2.468 49 S HA 0.222 4.693 4.470 0.000 0.000 0.226 49 S C 0.738 175.332 174.600 -0.009 0.000 1.051 49 S CA -0.072 58.123 58.200 -0.008 0.000 0.943 49 S CB 0.169 63.352 63.200 -0.028 0.000 0.810 49 S HN 0.079 nan 8.310 nan 0.000 0.509 50 L N 3.021 124.192 121.223 -0.087 0.000 2.283 50 L HA 0.339 4.679 4.340 0.000 0.000 0.287 50 L C -0.087 176.841 176.870 0.096 0.000 1.073 50 L CA -0.216 54.525 54.840 -0.165 0.000 0.822 50 L CB 0.470 42.126 42.059 -0.673 0.000 1.186 50 L HN 0.181 nan 8.230 nan 0.000 0.436 51 Q N 2.948 122.944 119.800 0.327 0.000 2.226 51 Q HA 0.345 4.685 4.340 0.000 0.000 0.256 51 Q C -0.094 176.203 176.000 0.495 0.000 0.962 51 Q CA -0.706 55.299 55.803 0.336 0.000 0.887 51 Q CB 2.248 31.133 28.738 0.246 0.000 1.282 51 Q HN 0.485 nan 8.270 nan 0.000 0.449 52 K N 0.751 121.340 120.400 0.315 0.000 2.373 52 K HA 0.339 4.659 4.320 0.000 0.000 0.200 52 K C 0.001 176.618 176.600 0.029 0.000 1.054 52 K CA 0.248 56.629 56.287 0.156 0.000 1.065 52 K CB 0.865 33.377 32.500 0.019 0.000 0.886 52 K HN 0.449 nan 8.250 nan 0.000 0.546 53 I N 0.580 121.219 120.570 0.114 0.000 2.545 53 I HA 0.243 4.413 4.170 0.000 0.000 0.292 53 I C -0.680 175.534 176.117 0.162 0.000 1.040 53 I CA -0.781 60.551 61.300 0.053 0.000 1.068 53 I CB 2.171 40.198 38.000 0.045 0.000 1.251 53 I HN -0.127 nan 8.210 nan 0.000 0.424 54 S N 4.080 119.812 115.700 0.054 0.000 2.570 54 S HA 0.295 4.766 4.470 0.000 0.000 0.270 54 S C -1.240 172.905 174.600 -0.757 0.000 1.149 54 S CA -0.706 57.296 58.200 -0.330 0.000 0.837 54 S CB 1.860 64.963 63.200 -0.160 0.000 1.124 54 S HN 0.694 nan 8.310 nan 0.000 0.465 55 E N 2.466 121.876 120.200 -1.316 0.000 2.354 55 E HA 0.349 4.700 4.350 0.000 0.000 0.269 55 E C 0.023 176.461 176.600 -0.270 0.000 1.036 55 E CA -0.361 55.537 56.400 -0.837 0.000 0.876 55 E CB 0.609 29.878 29.700 -0.718 0.000 1.009 55 E HN 0.667 nan 8.360 nan 0.000 0.416 56 L N 3.294 124.503 121.223 -0.024 0.000 2.519 56 L HA 0.264 4.604 4.340 0.000 0.000 0.194 56 L C 0.032 177.034 176.870 0.220 0.000 1.072 56 L CA 0.026 54.917 54.840 0.086 0.000 0.845 56 L CB 0.407 42.578 42.059 0.186 0.000 1.138 56 L HN 0.609 nan 8.230 nan 0.000 0.487 57 Y N -0.790 119.546 120.300 0.061 0.000 2.840 57 Y HA 0.143 4.693 4.550 0.001 0.000 0.324 57 Y C 0.463 176.421 175.900 0.097 0.000 1.378 57 Y CA -1.111 57.035 58.100 0.076 0.000 1.077 57 Y CB 0.698 39.216 38.460 0.097 0.000 1.361 57 Y HN -0.076 nan 8.280 nan 0.000 0.459 58 D N 0.375 120.654 120.400 -0.202 0.000 2.204 58 D HA -0.195 4.446 4.640 0.000 0.000 0.189 58 D C 0.958 177.307 176.300 0.081 0.000 1.006 58 D CA 1.930 55.897 54.000 -0.055 0.000 0.855 58 D CB 0.128 40.917 40.800 -0.019 0.000 0.946 58 D HN 0.323 nan 8.370 nan 0.000 0.448 59 R N -0.271 120.299 120.500 0.117 0.000 2.577 59 R HA 0.284 4.625 4.340 0.000 0.000 0.344 59 R C -0.427 175.973 176.300 0.166 0.000 1.037 59 R CA -0.161 55.985 56.100 0.076 0.000 1.102 59 R CB 0.712 30.936 30.300 -0.128 0.000 1.313 59 R HN 0.040 nan 8.270 nan 0.000 0.561 60 V N 0.110 120.167 119.914 0.239 0.000 2.495 60 V HA 0.741 4.861 4.120 0.000 0.000 0.298 60 V C 0.452 176.739 176.094 0.321 0.000 1.031 60 V CA -0.960 61.508 62.300 0.281 0.000 0.871 60 V CB 1.953 33.941 31.823 0.276 0.000 0.988 60 V HN 0.295 nan 8.190 nan 0.000 0.432 61 G N 2.432 111.473 108.800 0.401 0.000 2.511 61 G HA2 0.770 4.730 3.960 0.000 0.000 0.318 61 G HA3 0.770 4.730 3.960 0.000 0.000 0.318 61 G C -1.776 173.326 174.900 0.337 0.000 1.210 61 G CA -0.582 44.766 45.100 0.413 0.000 0.969 61 G HN 0.576 nan 8.290 nan 0.000 0.484 62 F N 0.536 120.420 119.950 -0.110 0.000 2.565 62 F HA 0.757 5.285 4.527 0.001 0.000 0.313 62 F C -0.384 175.187 175.800 -0.381 0.000 1.091 62 F CA -0.730 57.183 58.000 -0.146 0.000 0.915 62 F CB 2.216 41.175 39.000 -0.070 0.000 1.208 62 F HN 0.790 nan 8.300 nan 0.000 0.453 63 A N 3.845 126.157 122.820 -0.848 0.000 2.520 63 A HA 0.954 5.274 4.320 0.000 0.000 0.298 63 A C -1.806 175.217 177.584 -0.935 0.000 1.051 63 A CA -0.105 51.515 52.037 -0.694 0.000 0.690 63 A CB 1.303 20.135 19.000 -0.280 0.000 1.281 63 A HN 1.636 nan 8.150 nan 0.000 0.402 64 A N 0.329 122.639 122.820 -0.851 0.000 2.566 64 A HA 1.032 5.352 4.320 0.000 0.000 0.292 64 A C -0.473 176.661 177.584 -0.749 0.000 1.112 64 A CA -0.090 51.415 52.037 -0.887 0.000 0.707 64 A CB 1.465 19.773 19.000 -1.154 0.000 1.302 64 A HN 2.609 nan 8.150 nan 0.000 0.409 65 A N -0.406 122.138 122.820 -0.460 0.000 2.449 65 A HA 1.003 5.323 4.320 0.000 0.000 0.302 65 A C 0.217 177.827 177.584 0.043 0.000 1.048 65 A CA 0.268 52.199 52.037 -0.176 0.000 0.708 65 A CB 1.200 20.153 19.000 -0.077 0.000 1.274 65 A HN 2.870 nan 8.150 nan 0.000 0.410 66 G N 0.583 109.520 108.800 0.228 0.000 2.250 66 G HA2 0.141 4.101 3.960 0.000 0.000 0.252 66 G HA3 0.141 4.101 3.960 0.000 0.000 0.252 66 G C -0.611 174.492 174.900 0.338 0.000 1.325 66 G CA -0.388 44.867 45.100 0.257 0.000 1.091 66 G HN 0.841 nan 8.290 nan 0.000 0.476 67 K N 0.417 120.919 120.400 0.170 0.000 2.378 67 K HA 0.358 4.678 4.320 0.000 0.000 0.288 67 K C 1.254 177.696 176.600 -0.264 0.000 1.057 67 K CA -0.200 56.089 56.287 0.004 0.000 0.971 67 K CB 0.187 32.637 32.500 -0.083 0.000 0.975 67 K HN 0.434 nan 8.250 nan 0.000 0.475 68 F N 5.307 124.940 119.950 -0.529 0.000 2.043 68 F HA -0.331 4.196 4.527 0.000 0.000 0.297 68 F C 1.755 177.035 175.800 -0.868 0.000 1.121 68 F CA 2.624 59.951 58.000 -1.122 0.000 1.199 68 F CB -0.368 38.319 39.000 -0.520 0.000 0.968 68 F HN 0.834 nan 8.300 nan 0.000 0.478 69 N N -0.562 117.921 118.700 -0.362 0.000 2.192 69 N HA -0.235 4.505 4.740 0.000 0.000 0.188 69 N C 1.438 176.676 175.510 -0.453 0.000 1.013 69 N CA 1.777 54.619 53.050 -0.346 0.000 0.863 69 N CB -0.618 37.795 38.487 -0.124 0.000 0.990 69 N HN 0.549 nan 8.380 nan 0.000 0.430 70 E N -0.009 119.881 120.200 -0.516 0.000 2.051 70 E HA -0.104 4.246 4.350 0.000 0.000 0.189 70 E C 1.543 178.018 176.600 -0.208 0.000 0.979 70 E CA 1.132 57.178 56.400 -0.590 0.000 0.803 70 E CB -0.238 28.891 29.700 -0.951 0.000 0.761 70 E HN 0.690 nan 8.360 nan 0.000 0.451 71 F N 0.971 120.834 119.950 -0.146 0.000 2.558 71 F HA 0.136 4.663 4.527 0.000 0.000 0.298 71 F C 1.529 177.294 175.800 -0.058 0.000 1.119 71 F CA 0.629 58.632 58.000 0.004 0.000 1.451 71 F CB -0.392 38.636 39.000 0.047 0.000 1.091 71 F HN -0.151 nan 8.300 nan 0.000 0.563 72 D N 0.692 120.866 120.400 -0.378 0.000 2.183 72 D HA -0.172 4.468 4.640 0.000 0.000 0.203 72 D C 1.991 178.180 176.300 -0.184 0.000 0.969 72 D CA 1.058 54.820 54.000 -0.396 0.000 0.842 72 D CB -0.287 39.920 40.800 -0.988 0.000 0.957 72 D HN 0.191 nan 8.370 nan 0.000 0.484 73 N N -0.432 118.195 118.700 -0.122 0.000 2.084 73 N HA -0.117 4.623 4.740 0.000 0.000 0.190 73 N C 1.510 177.071 175.510 0.084 0.000 1.030 73 N CA 0.843 53.897 53.050 0.007 0.000 0.849 73 N CB -0.261 38.284 38.487 0.096 0.000 1.012 73 N HN 0.121 nan 8.380 nan 0.000 0.423 74 L N 0.975 122.305 121.223 0.177 0.000 2.141 74 L HA 0.029 4.369 4.340 0.000 0.000 0.209 74 L C 2.442 179.397 176.870 0.142 0.000 1.094 74 L CA 1.111 56.112 54.840 0.268 0.000 0.763 74 L CB -0.801 41.461 42.059 0.338 0.000 0.908 74 L HN 0.241 nan 8.230 nan 0.000 0.437 75 R N -0.169 120.241 120.500 -0.149 0.000 2.066 75 R HA -0.128 4.212 4.340 0.000 0.000 0.232 75 R C 2.402 178.552 176.300 -0.250 0.000 1.131 75 R CA 1.288 57.038 56.100 -0.582 0.000 0.955 75 R CB -0.042 29.879 30.300 -0.631 0.000 0.851 75 R HN 0.278 nan 8.270 nan 0.000 0.432 76 R N -0.549 119.876 120.500 -0.124 0.000 2.081 76 R HA -0.059 4.281 4.340 0.000 0.000 0.235 76 R C 2.421 178.713 176.300 -0.013 0.000 1.131 76 R CA 1.307 57.370 56.100 -0.062 0.000 0.960 76 R CB -0.576 29.700 30.300 -0.041 0.000 0.856 76 R HN 0.383 nan 8.270 nan 0.000 0.436 77 G N 0.457 109.272 108.800 0.024 0.000 2.422 77 G HA2 -0.224 3.736 3.960 0.000 0.000 0.218 77 G HA3 -0.224 3.736 3.960 0.000 0.000 0.218 77 G C 1.489 176.409 174.900 0.033 0.000 1.146 77 G CA 0.865 45.992 45.100 0.045 0.000 0.769 77 G HN 0.457 nan 8.290 nan 0.000 0.547 78 G N 0.976 109.793 108.800 0.027 0.000 2.404 78 G HA2 -0.125 3.835 3.960 0.000 0.000 0.215 78 G HA3 -0.125 3.835 3.960 0.000 0.000 0.215 78 G C 1.763 176.692 174.900 0.049 0.000 1.174 78 G CA 0.696 45.777 45.100 -0.032 0.000 0.780 78 G HN 0.429 nan 8.290 nan 0.000 0.537 79 I N 0.426 121.008 120.570 0.021 0.000 2.286 79 I HA -0.210 3.961 4.170 0.000 0.000 0.248 79 I C 2.830 178.986 176.117 0.065 0.000 1.115 79 I CA 1.498 62.826 61.300 0.046 0.000 1.392 79 I CB -0.126 37.870 38.000 -0.007 0.000 1.065 79 I HN 0.226 nan 8.210 nan 0.000 0.418 80 Q N 1.133 120.962 119.800 0.049 0.000 2.020 80 Q HA -0.260 4.080 4.340 0.000 0.000 0.202 80 Q C 2.127 178.155 176.000 0.046 0.000 0.982 80 Q CA 2.026 57.854 55.803 0.041 0.000 0.838 80 Q CB -0.622 28.137 28.738 0.036 0.000 0.899 80 Q HN 0.464 nan 8.270 nan 0.000 0.423 81 F N 0.417 120.325 119.950 -0.069 0.000 2.095 81 F HA -0.176 4.352 4.527 0.001 0.000 0.298 81 F C 1.955 177.694 175.800 -0.101 0.000 1.104 81 F CA 1.927 59.872 58.000 -0.092 0.000 1.232 81 F CB -0.720 38.188 39.000 -0.153 0.000 0.987 81 F HN 0.183 nan 8.300 nan 0.000 0.475 82 A N 0.037 122.884 122.820 0.045 0.000 1.877 82 A HA -0.207 4.113 4.320 0.000 0.000 0.216 82 A C 1.990 179.421 177.584 -0.254 0.000 1.186 82 A CA 2.036 53.964 52.037 -0.180 0.000 0.620 82 A CB -1.110 17.855 19.000 -0.059 0.000 0.822 82 A HN 0.466 nan 8.150 nan 0.000 0.443 83 D N -0.725 119.688 120.400 0.022 0.000 2.144 83 D HA -0.083 4.558 4.640 0.000 0.000 0.199 83 D C 2.016 178.341 176.300 0.042 0.000 0.984 83 D CA 1.789 55.876 54.000 0.145 0.000 0.834 83 D CB -0.600 40.275 40.800 0.125 0.000 0.955 83 D HN 0.397 nan 8.370 nan 0.000 0.465 84 T N 0.885 115.401 114.554 -0.063 0.000 2.777 84 T HA -0.092 4.259 4.350 0.000 0.000 0.266 84 T C 1.949 176.592 174.700 -0.094 0.000 1.040 84 T CA 0.691 62.751 62.100 -0.067 0.000 1.141 84 T CB 0.187 68.981 68.868 -0.123 0.000 0.868 84 T HN -0.001 nan 8.240 nan 0.000 0.444 85 R N 0.782 121.122 120.500 -0.267 0.000 2.073 85 R HA 0.028 4.369 4.340 0.000 0.000 0.234 85 R C 2.809 179.102 176.300 -0.012 0.000 1.134 85 R CA 1.523 57.507 56.100 -0.193 0.000 0.952 85 R CB -1.313 28.720 30.300 -0.445 0.000 0.850 85 R HN 0.491 nan 8.270 nan 0.000 0.433 86 G N -0.676 108.078 108.800 -0.077 0.000 2.432 86 G HA2 -0.298 3.663 3.960 0.000 0.000 0.219 86 G HA3 -0.298 3.663 3.960 0.000 0.000 0.219 86 G C 1.401 176.385 174.900 0.141 0.000 1.135 86 G CA 0.519 45.663 45.100 0.074 0.000 0.767 86 G HN 0.357 nan 8.290 nan 0.000 0.550 87 Y N 1.658 121.963 120.300 0.009 0.000 2.243 87 Y HA 0.265 4.815 4.550 0.000 0.000 0.293 87 Y C 2.802 178.647 175.900 -0.092 0.000 1.124 87 Y CA 0.881 58.969 58.100 -0.019 0.000 1.159 87 Y CB -0.271 38.172 38.460 -0.029 0.000 1.008 87 Y HN 0.207 nan 8.280 nan 0.000 0.527 88 A N -1.272 121.434 122.820 -0.189 0.000 2.015 88 A HA -0.029 4.291 4.320 0.000 0.000 0.219 88 A C 0.922 178.061 177.584 -0.741 0.000 1.163 88 A CA 1.434 53.188 52.037 -0.472 0.000 0.646 88 A CB -0.607 18.116 19.000 -0.461 0.000 0.806 88 A HN 0.564 nan 8.150 nan 0.000 0.448 89 Y N -1.810 118.409 120.300 -0.135 0.000 2.641 89 Y HA 0.499 5.049 4.550 0.001 0.000 0.108 89 Y C 0.196 176.042 175.900 -0.089 0.000 0.887 89 Y CA -0.183 57.854 58.100 -0.105 0.000 1.812 89 Y CB 0.130 38.539 38.460 -0.085 0.000 1.148 89 Y HN 0.216 nan 8.280 nan 0.000 0.271 90 D N -1.655 118.838 120.400 0.155 0.000 2.602 90 D HA 0.347 4.987 4.640 0.000 0.000 0.236 90 D C 0.292 176.673 176.300 0.134 0.000 1.209 90 D CA -0.506 53.549 54.000 0.092 0.000 0.831 90 D CB 1.491 42.329 40.800 0.063 0.000 1.478 90 D HN 0.149 nan 8.370 nan 0.000 0.438 91 R N 0.474 121.082 120.500 0.180 0.000 2.096 91 R HA -0.077 4.263 4.340 0.000 0.000 0.240 91 R C 1.655 178.135 176.300 0.300 0.000 1.139 91 R CA 0.829 57.128 56.100 0.332 0.000 0.952 91 R CB -0.130 30.343 30.300 0.288 0.000 0.854 91 R HN 0.299 nan 8.270 nan 0.000 0.436 92 R N 0.973 121.571 120.500 0.162 0.000 2.241 92 R HA -0.087 4.253 4.340 0.000 0.000 0.224 92 R C 0.954 177.310 176.300 0.093 0.000 1.101 92 R CA 0.992 57.146 56.100 0.090 0.000 0.995 92 R CB -0.235 30.033 30.300 -0.053 0.000 0.870 92 R HN 0.367 nan 8.270 nan 0.000 0.463 93 D N 0.032 120.475 120.400 0.072 0.000 2.347 93 D HA -0.011 4.629 4.640 0.000 0.000 0.213 93 D C 0.242 176.532 176.300 -0.017 0.000 0.985 93 D CA 0.269 54.274 54.000 0.010 0.000 0.879 93 D CB 0.489 41.278 40.800 -0.018 0.000 0.919 93 D HN -0.080 nan 8.370 nan 0.000 0.526 94 V N 1.659 121.569 119.914 -0.006 0.000 2.530 94 V HA 0.270 4.390 4.120 0.000 0.000 0.282 94 V C 0.753 176.876 176.094 0.048 0.000 1.048 94 V CA -0.072 62.174 62.300 -0.091 0.000 0.997 94 V CB 1.325 32.876 31.823 -0.452 0.000 0.987 94 V HN 0.150 nan 8.190 nan 0.000 0.477 95 T N 0.874 115.452 114.554 0.040 0.000 2.896 95 T HA 0.556 4.906 4.350 0.000 0.000 0.297 95 T C 1.059 175.794 174.700 0.058 0.000 1.108 95 T CA -0.000 62.147 62.100 0.080 0.000 1.004 95 T CB 1.778 70.683 68.868 0.062 0.000 1.159 95 T HN 0.670 nan 8.240 nan 0.000 0.499 96 G N 0.437 109.294 108.800 0.095 0.000 2.418 96 G HA2 -0.181 3.779 3.960 0.000 0.000 0.217 96 G HA3 -0.181 3.779 3.960 0.000 0.000 0.217 96 G C 1.399 176.206 174.900 -0.156 0.000 1.158 96 G CA 0.829 45.981 45.100 0.087 0.000 0.771 96 G HN 0.889 nan 8.290 nan 0.000 0.545 97 R N 0.212 120.593 120.500 -0.198 0.000 2.091 97 R HA -0.123 4.217 4.340 0.000 0.000 0.238 97 R C 2.645 178.755 176.300 -0.316 0.000 1.136 97 R CA 1.864 57.695 56.100 -0.448 0.000 0.959 97 R CB -0.350 29.859 30.300 -0.151 0.000 0.856 97 R HN 0.467 nan 8.270 nan 0.000 0.437 98 Q N -0.005 119.700 119.800 -0.158 0.000 2.050 98 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 98 Q C 2.210 178.064 176.000 -0.243 0.000 0.980 98 Q CA 1.212 56.939 55.803 -0.127 0.000 0.840 98 Q CB -0.048 28.701 28.738 0.018 0.000 0.898 98 Q HN 0.299 nan 8.270 nan 0.000 0.424 99 L N 0.296 121.400 121.223 -0.198 0.000 2.017 99 L HA -0.172 4.168 4.340 0.000 0.000 0.208 99 L C 2.414 179.118 176.870 -0.276 0.000 1.073 99 L CA 1.857 56.519 54.840 -0.296 0.000 0.745 99 L CB -1.614 40.410 42.059 -0.059 0.000 0.894 99 L HN 0.223 nan 8.230 nan 0.000 0.432 100 A N -0.105 122.604 122.820 -0.185 0.000 1.883 100 A HA -0.258 4.063 4.320 0.000 0.000 0.217 100 A C 2.181 179.679 177.584 -0.144 0.000 1.186 100 A CA 1.902 53.870 52.037 -0.115 0.000 0.624 100 A CB -0.702 18.044 19.000 -0.424 0.000 0.822 100 A HN 0.471 nan 8.150 nan 0.000 0.444 101 N N 0.315 118.869 118.700 -0.244 0.000 2.061 101 N HA -0.148 4.593 4.740 0.000 0.000 0.193 101 N C 1.713 177.086 175.510 -0.227 0.000 1.030 101 N CA 1.923 54.852 53.050 -0.202 0.000 0.856 101 N CB -0.373 37.995 38.487 -0.198 0.000 1.023 101 N HN 0.219 nan 8.380 nan 0.000 0.424 102 V N 0.489 120.168 119.914 -0.391 0.000 2.427 102 V HA -0.204 3.917 4.120 0.000 0.000 0.248 102 V C 1.893 177.779 176.094 -0.347 0.000 1.051 102 V CA 1.304 63.292 62.300 -0.519 0.000 1.048 102 V CB -0.762 30.411 31.823 -1.083 0.000 0.666 102 V HN 0.254 nan 8.190 nan 0.000 0.456 103 Y N 0.701 120.884 120.300 -0.195 0.000 2.200 103 Y HA -0.103 4.447 4.550 0.000 0.000 0.290 103 Y C 2.539 178.388 175.900 -0.085 0.000 1.137 103 Y CA 0.858 58.901 58.100 -0.096 0.000 1.163 103 Y CB -1.178 37.266 38.460 -0.028 0.000 0.988 103 Y HN 0.181 nan 8.280 nan 0.000 0.518 104 A N -0.169 122.683 122.820 0.053 0.000 1.892 104 A HA -0.328 3.992 4.320 0.000 0.000 0.218 104 A C 2.242 179.808 177.584 -0.030 0.000 1.188 104 A CA 2.152 54.185 52.037 -0.007 0.000 0.631 104 A CB -0.937 18.039 19.000 -0.040 0.000 0.822 104 A HN 0.550 nan 8.150 nan 0.000 0.447 105 Q N -1.046 118.720 119.800 -0.057 0.000 2.119 105 Q HA -0.137 4.203 4.340 0.000 0.000 0.201 105 Q C 1.977 177.952 176.000 -0.041 0.000 0.972 105 Q CA 1.949 57.718 55.803 -0.057 0.000 0.847 105 Q CB -0.212 28.477 28.738 -0.082 0.000 0.903 105 Q HN 0.640 nan 8.270 nan 0.000 0.433 106 T N 1.115 115.646 114.554 -0.038 0.000 2.770 106 T HA -0.076 4.274 4.350 0.000 0.000 0.263 106 T C 1.805 176.488 174.700 -0.028 0.000 1.039 106 T CA 1.036 63.118 62.100 -0.030 0.000 1.142 106 T CB -0.183 68.682 68.868 -0.005 0.000 0.868 106 T HN 0.220 nan 8.240 nan 0.000 0.435 107 L N 0.827 122.055 121.223 0.008 0.000 2.046 107 L HA -0.009 4.331 4.340 0.000 0.000 0.208 107 L C 3.007 179.902 176.870 0.041 0.000 1.077 107 L CA 1.298 56.147 54.840 0.015 0.000 0.747 107 L CB -0.979 41.108 42.059 0.046 0.000 0.896 107 L HN 0.376 nan 8.230 nan 0.000 0.432 108 G N -0.799 108.007 108.800 0.010 0.000 2.446 108 G HA2 -0.267 3.693 3.960 0.000 0.000 0.217 108 G HA3 -0.267 3.693 3.960 0.000 0.000 0.217 108 G C 1.564 176.512 174.900 0.079 0.000 1.168 108 G CA 1.430 46.547 45.100 0.027 0.000 0.771 108 G HN 0.305 nan 8.290 nan 0.000 0.551 109 T N 1.179 115.751 114.554 0.029 0.000 2.777 109 T HA 0.004 4.355 4.350 0.000 0.000 0.266 109 T C 2.396 177.105 174.700 0.016 0.000 1.040 109 T CA 0.871 62.982 62.100 0.019 0.000 1.141 109 T CB -0.115 68.746 68.868 -0.012 0.000 0.868 109 T HN 0.251 nan 8.240 nan 0.000 0.444 110 I N 0.350 120.911 120.570 -0.016 0.000 2.142 110 I HA -0.147 4.023 4.170 0.000 0.000 0.240 110 I C 2.135 178.277 176.117 0.042 0.000 1.078 110 I CA 1.403 62.667 61.300 -0.060 0.000 1.343 110 I CB -0.410 37.441 38.000 -0.247 0.000 1.046 110 I HN 0.138 nan 8.210 nan 0.000 0.405 111 F N 1.489 121.435 119.950 -0.006 0.000 2.154 111 F HA -0.281 4.246 4.527 0.000 0.000 0.301 111 F C 2.412 178.236 175.800 0.041 0.000 1.087 111 F CA 2.062 60.094 58.000 0.054 0.000 1.274 111 F CB -0.301 38.735 39.000 0.060 0.000 1.009 111 F HN -0.022 nan 8.300 nan 0.000 0.485 112 T N -0.948 113.673 114.554 0.110 0.000 3.010 112 T HA -0.017 4.334 4.350 0.000 0.000 0.252 112 T C 1.535 176.222 174.700 -0.022 0.000 1.047 112 T CA 1.017 63.141 62.100 0.040 0.000 1.140 112 T CB 0.032 68.960 68.868 0.101 0.000 0.885 112 T HN 0.151 nan 8.240 nan 0.000 0.464 113 E N 1.146 121.339 120.200 -0.013 0.000 2.431 113 E HA 0.185 4.536 4.350 0.000 0.000 0.200 113 E C 0.571 177.154 176.600 -0.029 0.000 0.995 113 E CA 0.220 56.607 56.400 -0.022 0.000 0.915 113 E CB 0.275 29.967 29.700 -0.012 0.000 0.930 113 E HN 0.566 nan 8.360 nan 0.000 0.496 114 Q N -0.027 119.754 119.800 -0.032 0.000 2.230 114 Q HA 0.510 4.850 4.340 0.000 0.000 0.253 114 Q C 0.941 176.928 176.000 -0.022 0.000 0.919 114 Q CA -0.089 55.705 55.803 -0.015 0.000 0.908 114 Q CB 1.799 30.544 28.738 0.010 0.000 1.245 114 Q HN -0.000 nan 8.270 nan 0.000 0.437 115 A N 3.328 126.143 122.820 -0.009 0.000 1.923 115 A HA -0.252 4.068 4.320 0.000 0.000 0.222 115 A C 0.837 178.409 177.584 -0.020 0.000 1.258 115 A CA 1.902 53.930 52.037 -0.014 0.000 0.670 115 A CB -0.107 18.892 19.000 -0.000 0.000 0.834 115 A HN 0.615 nan 8.150 nan 0.000 0.470 116 K N -0.351 120.056 120.400 0.012 0.000 2.316 116 K HA 0.455 4.775 4.320 0.000 0.000 0.251 116 K C -3.025 173.617 176.600 0.070 0.000 0.934 116 K CA -2.486 53.812 56.287 0.018 0.000 0.802 116 K CB 2.077 34.599 32.500 0.036 0.000 1.171 116 K HN 0.091 nan 8.250 nan 0.000 0.426 117 P HA 0.070 nan 4.420 nan 0.000 0.276 117 P C -1.026 176.478 177.300 0.341 0.000 1.252 117 P CA -0.344 62.860 63.100 0.174 0.000 0.802 117 P CB 0.457 32.246 31.700 0.147 0.000 1.035 118 Y N 0.350 120.758 120.300 0.180 0.000 2.359 118 Y HA 0.098 4.648 4.550 0.000 0.000 0.334 118 Y C 1.179 177.174 175.900 0.158 0.000 1.058 118 Y CA -0.200 57.989 58.100 0.148 0.000 1.244 118 Y CB 0.138 38.692 38.460 0.156 0.000 1.187 118 Y HN 0.349 nan 8.280 nan 0.000 0.510 119 E N 3.600 123.888 120.200 0.148 0.000 1.979 119 E HA 0.353 4.703 4.350 0.000 0.000 0.285 119 E C -0.743 175.937 176.600 0.133 0.000 1.188 119 E CA -0.318 56.136 56.400 0.089 0.000 1.214 119 E CB 0.049 29.763 29.700 0.022 0.000 1.210 119 E HN 0.396 nan 8.360 nan 0.000 0.477 120 V N -1.378 118.662 119.914 0.210 0.000 3.188 120 V HA 0.594 4.714 4.120 0.000 0.000 0.305 120 V C -1.036 175.160 176.094 0.170 0.000 1.232 120 V CA -1.051 61.372 62.300 0.206 0.000 1.043 120 V CB 2.472 34.459 31.823 0.275 0.000 1.068 120 V HN 0.313 nan 8.190 nan 0.000 0.439 121 E N 1.251 121.490 120.200 0.065 0.000 2.278 121 E HA 0.704 5.055 4.350 0.000 0.000 0.272 121 E C -1.833 174.691 176.600 -0.127 0.000 0.890 121 E CA -0.701 55.708 56.400 0.015 0.000 0.770 121 E CB 2.103 31.820 29.700 0.029 0.000 1.212 121 E HN 0.837 nan 8.360 nan 0.000 0.415 122 L N 2.576 123.703 121.223 -0.160 0.000 2.333 122 L HA 0.703 5.043 4.340 0.000 0.000 0.269 122 L C -0.647 176.085 176.870 -0.230 0.000 1.010 122 L CA -1.228 53.411 54.840 -0.335 0.000 0.818 122 L CB 1.967 43.768 42.059 -0.429 0.000 1.306 122 L HN 0.575 nan 8.230 nan 0.000 0.430 123 C N 2.429 121.553 119.300 -0.294 0.000 2.431 123 C HA 0.781 5.241 4.460 0.000 0.000 0.321 123 C C -0.520 174.478 174.990 0.012 0.000 1.202 123 C CA -0.334 58.645 59.018 -0.065 0.000 1.398 123 C CB 1.070 28.829 27.740 0.032 0.000 2.047 123 C HN 0.567 nan 8.230 nan 0.000 0.465 124 V N 5.683 125.709 119.914 0.187 0.000 2.448 124 V HA 0.855 4.975 4.120 0.000 0.000 0.295 124 V C 0.480 176.805 176.094 0.385 0.000 1.025 124 V CA 0.015 62.501 62.300 0.310 0.000 0.859 124 V CB 1.410 33.428 31.823 0.324 0.000 0.988 124 V HN 1.184 nan 8.190 nan 0.000 0.431 125 A N 4.096 127.169 122.820 0.421 0.000 2.413 125 A HA 0.931 5.251 4.320 0.000 0.000 0.307 125 A C -0.755 177.018 177.584 0.314 0.000 1.087 125 A CA -0.624 51.621 52.037 0.346 0.000 0.750 125 A CB 1.884 21.073 19.000 0.315 0.000 1.296 125 A HN 0.844 nan 8.150 nan 0.000 0.423 126 E N 0.470 120.804 120.200 0.222 0.000 2.331 126 E HA 0.593 4.943 4.350 0.000 0.000 0.275 126 E C -1.270 175.387 176.600 0.095 0.000 0.895 126 E CA -0.722 55.783 56.400 0.175 0.000 0.753 126 E CB 2.146 31.957 29.700 0.185 0.000 1.216 126 E HN 0.935 nan 8.360 nan 0.000 0.434 127 V N 0.387 120.336 119.914 0.058 0.000 3.103 127 V HA 0.934 5.054 4.120 0.000 0.000 0.318 127 V C 0.291 176.367 176.094 -0.031 0.000 1.114 127 V CA -0.501 61.805 62.300 0.010 0.000 1.020 127 V CB 1.148 32.976 31.823 0.007 0.000 1.085 127 V HN 0.872 nan 8.190 nan 0.000 0.446 128 A N 0.771 123.577 122.820 -0.024 0.000 2.429 128 A HA 0.350 4.670 4.320 0.000 0.000 0.242 128 A C 0.376 177.934 177.584 -0.043 0.000 1.088 128 A CA -0.142 51.888 52.037 -0.012 0.000 0.784 128 A CB -0.432 18.576 19.000 0.014 0.000 1.038 128 A HN 0.999 nan 8.150 nan 0.000 0.501 129 H N -0.700 118.417 119.070 0.078 0.000 2.615 129 H HA 0.094 4.650 4.556 0.000 0.000 0.363 129 H C -0.300 175.099 175.328 0.118 0.000 1.148 129 H CA 0.416 56.531 56.048 0.110 0.000 1.401 129 H CB 0.384 30.206 29.762 0.101 0.000 1.461 129 H HN 0.658 nan 8.280 nan 0.000 0.588 130 Y N 0.644 121.034 120.300 0.151 0.000 2.987 130 Y HA -0.081 4.470 4.550 0.001 0.000 0.339 130 Y C 1.496 177.443 175.900 0.078 0.000 1.272 130 Y CA 1.350 59.504 58.100 0.089 0.000 1.562 130 Y CB 0.018 38.526 38.460 0.080 0.000 1.253 130 Y HN 0.963 nan 8.280 nan 0.000 0.604 131 G N 3.706 112.040 108.800 -0.777 0.000 2.212 131 G HA2 -0.352 3.608 3.960 0.000 0.000 0.267 131 G HA3 -0.352 3.608 3.960 0.000 0.000 0.267 131 G C 0.160 174.940 174.900 -0.200 0.000 1.002 131 G CA 0.610 45.376 45.100 -0.558 0.000 0.729 131 G HN 0.811 nan 8.290 nan 0.000 0.517 132 E N -0.217 119.926 120.200 -0.096 0.000 2.243 132 E HA 0.717 5.068 4.350 0.000 0.000 0.260 132 E C 0.093 176.676 176.600 -0.027 0.000 0.985 132 E CA -0.154 56.236 56.400 -0.018 0.000 0.858 132 E CB 1.159 30.901 29.700 0.071 0.000 1.210 132 E HN 0.328 nan 8.360 nan 0.000 0.411 133 T N 0.293 114.841 114.554 -0.010 0.000 2.840 133 T HA 0.594 4.944 4.350 0.000 0.000 0.287 133 T C -0.730 173.970 174.700 0.000 0.000 0.991 133 T CA -0.919 61.171 62.100 -0.016 0.000 0.964 133 T CB 1.268 70.123 68.868 -0.022 0.000 0.954 133 T HN 0.458 nan 8.240 nan 0.000 0.438 134 K N 1.908 122.306 120.400 -0.003 0.000 2.589 134 K HA 0.333 4.653 4.320 0.000 0.000 0.265 134 K C -1.105 175.489 176.600 -0.010 0.000 0.935 134 K CA -0.771 55.518 56.287 0.003 0.000 0.850 134 K CB 2.352 34.868 32.500 0.026 0.000 1.372 134 K HN 0.758 nan 8.250 nan 0.000 0.420 135 R N 3.839 124.331 120.500 -0.014 0.000 2.491 135 R HA 0.226 4.566 4.340 0.000 0.000 0.283 135 R C -2.197 174.083 176.300 -0.032 0.000 1.072 135 R CA -0.944 55.141 56.100 -0.026 0.000 1.048 135 R CB 0.378 30.657 30.300 -0.035 0.000 0.983 135 R HN 0.322 nan 8.270 nan 0.000 0.450 136 P HA -0.057 nan 4.420 nan 0.000 0.269 136 P C -1.141 176.120 177.300 -0.065 0.000 1.211 136 P CA 0.416 63.495 63.100 -0.037 0.000 0.781 136 P CB 0.530 32.204 31.700 -0.043 0.000 0.877 137 E N 0.877 121.048 120.200 -0.047 0.000 2.238 137 E HA 0.568 4.918 4.350 0.000 0.000 0.267 137 E C -0.906 175.598 176.600 -0.160 0.000 0.887 137 E CA -0.635 55.680 56.400 -0.142 0.000 0.769 137 E CB 1.323 31.004 29.700 -0.032 0.000 1.187 137 E HN 0.273 nan 8.360 nan 0.000 0.416 138 L N 2.842 123.845 121.223 -0.367 0.000 2.410 138 L HA 0.546 4.886 4.340 0.000 0.000 0.270 138 L C -1.345 175.271 176.870 -0.422 0.000 0.983 138 L CA -0.871 53.829 54.840 -0.234 0.000 0.822 138 L CB 1.080 43.032 42.059 -0.178 0.000 1.285 138 L HN 0.539 nan 8.230 nan 0.000 0.409 139 Y N 1.189 121.493 120.300 0.007 0.000 2.512 139 Y HA 0.637 5.187 4.550 0.000 0.000 0.348 139 Y C -0.294 175.600 175.900 -0.010 0.000 0.990 139 Y CA -0.778 57.319 58.100 -0.005 0.000 1.033 139 Y CB 2.388 40.862 38.460 0.022 0.000 1.259 139 Y HN 0.465 nan 8.280 nan 0.000 0.461 140 R N 2.545 123.114 120.500 0.116 0.000 2.534 140 R HA 0.782 5.122 4.340 0.000 0.000 0.301 140 R C -2.159 174.163 176.300 0.038 0.000 0.961 140 R CA -0.668 55.458 56.100 0.044 0.000 0.871 140 R CB 0.902 31.203 30.300 0.003 0.000 1.170 140 R HN 0.676 nan 8.270 nan 0.000 0.446 141 I N 3.316 123.889 120.570 0.004 0.000 2.436 141 I HA 0.266 4.436 4.170 0.000 0.000 0.289 141 I C 0.338 176.433 176.117 -0.037 0.000 1.010 141 I CA -0.460 60.833 61.300 -0.012 0.000 1.098 141 I CB 2.059 40.067 38.000 0.014 0.000 1.266 141 I HN 0.688 nan 8.210 nan 0.000 0.434 142 T N 1.555 116.057 114.554 -0.088 0.000 2.816 142 T HA 0.216 4.567 4.350 0.000 0.000 0.282 142 T C 1.250 175.860 174.700 -0.151 0.000 0.993 142 T CA -0.262 61.757 62.100 -0.137 0.000 0.994 142 T CB 0.409 69.086 68.868 -0.318 0.000 1.025 142 T HN 0.612 nan 8.240 nan 0.000 0.529 143 Y N 0.610 120.902 120.300 -0.014 0.000 2.224 143 Y HA -0.103 4.448 4.550 0.000 0.000 0.289 143 Y C 2.075 177.949 175.900 -0.042 0.000 1.146 143 Y CA 1.355 59.489 58.100 0.057 0.000 1.182 143 Y CB -0.966 37.575 38.460 0.135 0.000 0.983 143 Y HN 0.671 nan 8.280 nan 0.000 0.524 144 D N 0.081 119.807 120.400 -1.124 0.000 2.348 144 D HA -0.007 4.633 4.640 0.000 0.000 0.216 144 D C 1.782 177.745 176.300 -0.562 0.000 0.970 144 D CA 1.154 54.405 54.000 -1.248 0.000 0.889 144 D CB -0.276 39.639 40.800 -1.476 0.000 0.912 144 D HN 0.648 nan 8.370 nan 0.000 0.524 145 G N -0.210 108.377 108.800 -0.355 0.000 2.159 145 G HA2 -0.237 3.723 3.960 0.000 0.000 0.227 145 G HA3 -0.237 3.723 3.960 0.000 0.000 0.227 145 G C 0.200 174.999 174.900 -0.168 0.000 0.986 145 G CA 0.169 45.162 45.100 -0.179 0.000 0.651 145 G HN 0.426 nan 8.290 nan 0.000 0.523 146 S N -0.085 115.476 115.700 -0.231 0.000 2.572 146 S HA 0.608 5.078 4.470 0.000 0.000 0.279 146 S C 0.258 174.800 174.600 -0.096 0.000 1.341 146 S CA 0.411 58.513 58.200 -0.164 0.000 1.043 146 S CB 1.806 64.889 63.200 -0.195 0.000 0.887 146 S HN 0.899 nan 8.310 nan 0.000 0.516 147 I N 1.031 121.569 120.570 -0.053 0.000 2.647 147 I HA 0.755 4.925 4.170 0.000 0.000 0.295 147 I C -1.044 175.083 176.117 0.016 0.000 1.078 147 I CA -0.766 60.533 61.300 -0.001 0.000 1.048 147 I CB 1.594 39.602 38.000 0.013 0.000 1.239 147 I HN 0.695 nan 8.210 nan 0.000 0.421 148 A N 4.925 127.772 122.820 0.044 0.000 2.449 148 A HA 0.470 4.790 4.320 0.000 0.000 0.302 148 A C -1.627 175.960 177.584 0.006 0.000 1.048 148 A CA -0.569 51.475 52.037 0.011 0.000 0.708 148 A CB 1.497 20.477 19.000 -0.033 0.000 1.274 148 A HN 0.686 nan 8.150 nan 0.000 0.410 149 D N 1.935 122.300 120.400 -0.058 0.000 2.380 149 D HA 0.291 4.932 4.640 0.000 0.000 0.230 149 D C -0.571 175.570 176.300 -0.264 0.000 1.154 149 D CA 0.142 54.011 54.000 -0.218 0.000 0.859 149 D CB 0.717 41.422 40.800 -0.158 0.000 1.045 149 D HN 0.365 nan 8.370 nan 0.000 0.495 150 E N 4.096 124.102 120.200 -0.322 0.000 2.216 150 E HA 0.222 4.573 4.350 0.000 0.000 0.279 150 E C -1.540 174.814 176.600 -0.411 0.000 0.997 150 E CA -1.814 54.383 56.400 -0.337 0.000 0.817 150 E CB 1.883 31.402 29.700 -0.302 0.000 1.096 150 E HN 0.347 nan 8.360 nan 0.000 0.393 151 P HA 0.033 nan 4.420 nan 0.000 0.234 151 P C 0.486 177.326 177.300 -0.767 0.000 1.175 151 P CA 0.911 63.641 63.100 -0.618 0.000 0.801 151 P CB 0.789 32.066 31.700 -0.704 0.000 0.891 152 H N -1.010 117.743 119.070 -0.529 0.000 2.545 152 H HA 0.280 4.837 4.556 0.000 0.000 0.251 152 H C 0.733 175.732 175.328 -0.548 0.000 0.934 152 H CA 0.516 56.135 56.048 -0.714 0.000 1.116 152 H CB 0.498 29.556 29.762 -1.173 0.000 1.439 152 H HN 0.154 nan 8.280 nan 0.000 0.445 153 F N -1.085 118.708 119.950 -0.262 0.000 2.741 153 F HA 0.631 5.158 4.527 0.000 0.000 0.313 153 F C -1.673 174.051 175.800 -0.126 0.000 1.153 153 F CA -1.399 56.491 58.000 -0.184 0.000 0.931 153 F CB 1.109 40.004 39.000 -0.174 0.000 1.335 153 F HN -0.295 nan 8.300 nan 0.000 0.460 154 V N 1.554 121.599 119.914 0.219 0.000 2.841 154 V HA 0.787 4.908 4.120 0.000 0.000 0.310 154 V C -1.196 174.997 176.094 0.164 0.000 1.090 154 V CA -0.847 61.534 62.300 0.136 0.000 0.930 154 V CB 2.047 33.893 31.823 0.037 0.000 1.014 154 V HN 0.826 nan 8.190 nan 0.000 0.425 155 V N 5.192 125.185 119.914 0.133 0.000 2.638 155 V HA 0.671 4.792 4.120 0.000 0.000 0.306 155 V C -0.456 175.666 176.094 0.046 0.000 1.052 155 V CA -0.362 61.986 62.300 0.081 0.000 0.885 155 V CB 1.833 33.702 31.823 0.076 0.000 0.999 155 V HN 0.911 nan 8.190 nan 0.000 0.424 156 M N 2.755 122.368 119.600 0.022 0.000 2.531 156 M HA 0.843 5.323 4.480 0.000 0.000 0.286 156 M C 0.090 176.392 176.300 0.003 0.000 1.232 156 M CA -0.462 54.843 55.300 0.007 0.000 0.877 156 M CB 2.470 35.055 32.600 -0.025 0.000 1.726 156 M HN 0.952 nan 8.290 nan 0.000 0.463 157 G N 0.592 109.400 108.800 0.013 0.000 2.721 157 G HA2 0.365 4.325 3.960 0.000 0.000 0.686 157 G HA3 0.365 4.325 3.960 0.000 0.000 0.686 157 G C 0.098 175.010 174.900 0.021 0.000 1.236 157 G CA -0.106 45.005 45.100 0.018 0.000 0.786 157 G HN 1.723 nan 8.290 nan 0.000 0.616 158 G N 0.368 109.182 108.800 0.023 0.000 2.582 158 G HA2 0.236 4.196 3.960 0.000 0.000 0.288 158 G HA3 0.236 4.196 3.960 0.000 0.000 0.288 158 G C 0.793 175.703 174.900 0.018 0.000 1.247 158 G CA 1.444 46.556 45.100 0.019 0.000 0.972 158 G HN 2.801 nan 8.290 nan 0.000 0.557 159 T N -1.972 112.591 114.554 0.014 0.000 2.762 159 T HA 0.560 4.911 4.350 0.000 0.000 0.303 159 T C 1.466 176.174 174.700 0.013 0.000 0.977 159 T CA 0.754 62.862 62.100 0.014 0.000 0.961 159 T CB 1.057 69.931 68.868 0.010 0.000 0.944 159 T HN 1.472 nan 8.240 nan 0.000 0.481 160 T N 0.443 115.008 114.554 0.019 0.000 2.937 160 T HA -0.050 4.301 4.350 0.000 0.000 0.260 160 T C 1.638 176.350 174.700 0.020 0.000 1.051 160 T CA 0.191 62.304 62.100 0.021 0.000 1.141 160 T CB -0.199 68.689 68.868 0.034 0.000 0.879 160 T HN 0.483 nan 8.240 nan 0.000 0.459 161 E N 2.437 122.650 120.200 0.022 0.000 2.082 161 E HA -0.151 4.199 4.350 0.000 0.000 0.215 161 E C -0.124 176.482 176.600 0.010 0.000 1.048 161 E CA 2.002 58.414 56.400 0.021 0.000 0.869 161 E CB -2.030 27.681 29.700 0.018 0.000 0.773 161 E HN 0.430 nan 8.360 nan 0.000 0.466 162 P HA -0.122 nan 4.420 nan 0.000 0.215 162 P C 1.795 179.081 177.300 -0.024 0.000 1.157 162 P CA 1.245 64.340 63.100 -0.008 0.000 0.874 162 P CB -0.160 31.536 31.700 -0.007 0.000 0.790 163 I N -1.079 119.475 120.570 -0.027 0.000 2.315 163 I HA -0.227 3.943 4.170 0.000 0.000 0.248 163 I C 2.340 178.402 176.117 -0.092 0.000 1.117 163 I CA 1.342 62.609 61.300 -0.056 0.000 1.404 163 I CB -1.048 36.927 38.000 -0.042 0.000 1.071 163 I HN -0.089 nan 8.210 nan 0.000 0.419 164 A N 1.832 124.627 122.820 -0.040 0.000 1.841 164 A HA -0.234 4.086 4.320 0.000 0.000 0.216 164 A C 2.149 179.708 177.584 -0.041 0.000 1.199 164 A CA 2.150 54.182 52.037 -0.010 0.000 0.621 164 A CB -0.859 18.189 19.000 0.080 0.000 0.835 164 A HN 0.428 nan 8.150 nan 0.000 0.445 165 N N 0.490 119.186 118.700 -0.006 0.000 2.069 165 N HA -0.178 4.563 4.740 0.000 0.000 0.191 165 N C 1.950 177.434 175.510 -0.042 0.000 1.031 165 N CA 1.701 54.751 53.050 -0.001 0.000 0.852 165 N CB -0.732 37.758 38.487 0.006 0.000 1.018 165 N HN 0.493 nan 8.380 nan 0.000 0.423 166 A N 1.631 124.412 122.820 -0.066 0.000 1.948 166 A HA -0.131 4.189 4.320 0.000 0.000 0.220 166 A C 2.433 179.941 177.584 -0.127 0.000 1.177 166 A CA 1.171 53.160 52.037 -0.080 0.000 0.636 166 A CB -0.785 18.169 19.000 -0.078 0.000 0.815 166 A HN 0.234 nan 8.150 nan 0.000 0.449 167 L N -1.240 119.839 121.223 -0.240 0.000 2.072 167 L HA -0.119 4.221 4.340 0.000 0.000 0.205 167 L C 2.577 179.281 176.870 -0.276 0.000 1.079 167 L CA 1.655 56.236 54.840 -0.431 0.000 0.752 167 L CB -0.371 41.078 42.059 -1.016 0.000 0.906 167 L HN 0.417 nan 8.230 nan 0.000 0.436 168 K N 0.206 120.539 120.400 -0.112 0.000 2.280 168 K HA -0.243 4.078 4.320 0.000 0.000 0.202 168 K C 1.919 178.576 176.600 0.094 0.000 1.047 168 K CA 1.450 57.826 56.287 0.149 0.000 0.942 168 K CB 0.203 32.804 32.500 0.169 0.000 0.739 168 K HN 0.344 nan 8.250 nan 0.000 0.457 169 E N -0.513 119.699 120.200 0.021 0.000 2.132 169 E HA -0.070 4.281 4.350 0.000 0.000 0.193 169 E C 1.519 178.121 176.600 0.004 0.000 0.951 169 E CA 0.935 57.344 56.400 0.014 0.000 0.843 169 E CB 0.104 29.800 29.700 -0.005 0.000 0.807 169 E HN 0.262 nan 8.360 nan 0.000 0.467 170 S N -0.430 115.258 115.700 -0.020 0.000 2.527 170 S HA -0.055 4.415 4.470 0.000 0.000 0.222 170 S C 0.582 175.170 174.600 -0.020 0.000 0.985 170 S CA -0.420 57.761 58.200 -0.031 0.000 0.921 170 S CB -0.488 62.681 63.200 -0.052 0.000 0.772 170 S HN 0.380 nan 8.310 nan 0.000 0.529 171 Y N 3.162 123.419 120.300 -0.072 0.000 2.632 171 Y HA 0.384 4.934 4.550 0.000 0.000 0.329 171 Y C 0.080 175.959 175.900 -0.034 0.000 1.174 171 Y CA -0.622 57.461 58.100 -0.028 0.000 1.469 171 Y CB -0.072 38.441 38.460 0.088 0.000 1.242 171 Y HN 0.311 nan 8.280 nan 0.000 0.540 172 A N 5.917 128.185 122.820 -0.920 0.000 2.330 172 A HA 0.420 4.740 4.320 0.000 0.000 0.313 172 A C -0.697 176.341 177.584 -0.910 0.000 1.124 172 A CA -0.924 50.692 52.037 -0.701 0.000 0.774 172 A CB 0.646 19.448 19.000 -0.330 0.000 1.198 172 A HN 0.762 nan 8.150 nan 0.000 0.465 173 E N 1.974 121.829 120.200 -0.576 0.000 2.480 173 E HA 0.135 4.485 4.350 0.000 0.000 0.258 173 E C -0.012 176.502 176.600 -0.145 0.000 0.984 173 E CA 1.006 57.263 56.400 -0.238 0.000 0.930 173 E CB -0.259 29.414 29.700 -0.045 0.000 0.936 173 E HN 0.609 nan 8.360 nan 0.000 0.466 174 N N 1.687 120.357 118.700 -0.051 0.000 2.740 174 N HA -0.238 4.502 4.740 0.000 0.000 0.248 174 N C -1.155 174.349 175.510 -0.010 0.000 1.062 174 N CA 0.780 53.823 53.050 -0.012 0.000 0.704 174 N CB -1.435 37.044 38.487 -0.014 0.000 0.968 174 N HN 0.540 nan 8.380 nan 0.000 0.547 175 A N -0.117 122.688 122.820 -0.024 0.000 2.425 175 A HA 0.541 4.861 4.320 0.000 0.000 0.242 175 A C 1.098 178.742 177.584 0.099 0.000 1.077 175 A CA 0.269 52.298 52.037 -0.013 0.000 0.781 175 A CB 0.304 19.266 19.000 -0.063 0.000 1.020 175 A HN 0.624 nan 8.150 nan 0.000 0.494 176 S N 0.984 116.721 115.700 0.062 0.000 2.626 176 S HA 0.222 4.692 4.470 0.000 0.000 0.257 176 S C 1.144 175.781 174.600 0.061 0.000 1.288 176 S CA 0.166 58.431 58.200 0.108 0.000 0.980 176 S CB 0.221 63.448 63.200 0.045 0.000 0.975 176 S HN 1.170 nan 8.310 nan 0.000 0.577 177 L N 1.140 122.379 121.223 0.027 0.000 1.994 177 L HA -0.026 4.314 4.340 0.000 0.000 0.208 177 L C 2.570 179.308 176.870 -0.220 0.000 1.071 177 L CA 2.520 57.192 54.840 -0.281 0.000 0.745 177 L CB -1.818 40.152 42.059 -0.149 0.000 0.892 177 L HN 0.959 nan 8.230 nan 0.000 0.431 178 T N -0.483 114.008 114.554 -0.104 0.000 2.684 178 T HA -0.181 4.169 4.350 0.000 0.000 0.267 178 T C 1.576 176.226 174.700 -0.084 0.000 1.036 178 T CA 1.578 63.628 62.100 -0.084 0.000 1.148 178 T CB -0.444 68.395 68.868 -0.047 0.000 0.863 178 T HN 0.428 nan 8.240 nan 0.000 0.436 179 D N 1.255 121.613 120.400 -0.070 0.000 2.117 179 D HA -0.039 4.601 4.640 0.000 0.000 0.197 179 D C 2.430 178.681 176.300 -0.082 0.000 0.987 179 D CA 1.292 55.253 54.000 -0.065 0.000 0.829 179 D CB -0.294 40.475 40.800 -0.052 0.000 0.961 179 D HN 0.417 nan 8.370 nan 0.000 0.460 180 A N 1.045 123.800 122.820 -0.109 0.000 1.902 180 A HA -0.146 4.174 4.320 0.000 0.000 0.217 180 A C 2.170 179.677 177.584 -0.128 0.000 1.181 180 A CA 0.914 52.880 52.037 -0.118 0.000 0.623 180 A CB -0.699 18.181 19.000 -0.200 0.000 0.818 180 A HN 0.214 nan 8.150 nan 0.000 0.443 181 L N -0.426 120.700 121.223 -0.162 0.000 1.989 181 L HA -0.155 4.186 4.340 0.000 0.000 0.211 181 L C 2.380 179.201 176.870 -0.081 0.000 1.071 181 L CA 2.203 56.968 54.840 -0.124 0.000 0.749 181 L CB -0.764 41.222 42.059 -0.121 0.000 0.890 181 L HN 0.268 nan 8.230 nan 0.000 0.431 182 R N -0.061 120.396 120.500 -0.073 0.000 2.097 182 R HA -0.130 4.211 4.340 0.000 0.000 0.236 182 R C 2.263 178.530 176.300 -0.056 0.000 1.135 182 R CA 2.216 58.282 56.100 -0.056 0.000 0.934 182 R CB -0.991 29.278 30.300 -0.051 0.000 0.846 182 R HN 0.462 nan 8.270 nan 0.000 0.431 183 I N 0.034 120.568 120.570 -0.060 0.000 2.185 183 I HA -0.370 3.800 4.170 0.000 0.000 0.246 183 I C 2.264 178.342 176.117 -0.065 0.000 1.088 183 I CA 1.669 62.933 61.300 -0.059 0.000 1.347 183 I CB -0.456 37.512 38.000 -0.054 0.000 1.041 183 I HN 0.254 nan 8.210 nan 0.000 0.415 184 A N 0.367 123.150 122.820 -0.062 0.000 1.841 184 A HA -0.125 4.195 4.320 0.000 0.000 0.214 184 A C 2.384 179.936 177.584 -0.053 0.000 1.195 184 A CA 1.623 53.623 52.037 -0.062 0.000 0.611 184 A CB -1.007 17.960 19.000 -0.053 0.000 0.835 184 A HN 0.212 nan 8.150 nan 0.000 0.443 185 V N 0.195 120.082 119.914 -0.045 0.000 2.469 185 V HA -0.275 3.845 4.120 0.000 0.000 0.251 185 V C 2.942 179.015 176.094 -0.036 0.000 1.064 185 V CA 1.946 64.225 62.300 -0.034 0.000 1.066 185 V CB -1.426 30.378 31.823 -0.031 0.000 0.667 185 V HN 0.636 nan 8.190 nan 0.000 0.461 186 A N 0.390 123.184 122.820 -0.043 0.000 1.825 186 A HA -0.064 4.256 4.320 0.000 0.000 0.214 186 A C 2.481 180.036 177.584 -0.048 0.000 1.206 186 A CA 1.936 53.948 52.037 -0.042 0.000 0.609 186 A CB -1.206 17.767 19.000 -0.045 0.000 0.851 186 A HN 0.596 nan 8.150 nan 0.000 0.445 187 A N -1.148 121.632 122.820 -0.065 0.000 2.093 187 A HA -0.140 4.180 4.320 0.000 0.000 0.222 187 A C 2.070 179.616 177.584 -0.064 0.000 1.162 187 A CA 1.961 53.949 52.037 -0.081 0.000 0.655 187 A CB -0.575 18.347 19.000 -0.131 0.000 0.805 187 A HN 0.527 nan 8.150 nan 0.000 0.461 188 L N -0.911 120.282 121.223 -0.050 0.000 2.072 188 L HA 0.017 4.357 4.340 0.000 0.000 0.205 188 L C 2.403 179.259 176.870 -0.024 0.000 1.079 188 L CA 1.987 56.807 54.840 -0.033 0.000 0.752 188 L CB -0.681 41.364 42.059 -0.024 0.000 0.906 188 L HN 0.418 nan 8.230 nan 0.000 0.436 189 R N -0.310 120.176 120.500 -0.024 0.000 2.105 189 R HA -0.037 4.303 4.340 0.000 0.000 0.239 189 R C 1.267 177.557 176.300 -0.017 0.000 1.135 189 R CA 0.786 56.876 56.100 -0.018 0.000 0.967 189 R CB -0.392 29.897 30.300 -0.018 0.000 0.861 189 R HN 0.455 nan 8.270 nan 0.000 0.442 205 V N 0.199 120.115 119.914 0.002 0.000 2.407 205 V HA 0.069 4.189 4.120 0.000 0.000 0.248 205 V C 2.733 178.832 176.094 0.009 0.000 1.055 205 V CA 2.852 65.155 62.300 0.005 0.000 1.049 205 V CB -0.918 30.908 31.823 0.004 0.000 0.662 205 V HN 1.528 nan 8.190 nan 0.000 0.455 206 A N 1.573 124.397 122.820 0.008 0.000 1.902 206 A HA -0.135 4.185 4.320 0.000 0.000 0.217 206 A C 2.471 180.062 177.584 0.012 0.000 1.181 206 A CA 2.477 54.520 52.037 0.009 0.000 0.623 206 A CB -0.956 18.047 19.000 0.005 0.000 0.818 206 A HN 1.018 nan 8.150 nan 0.000 0.443 207 S N -1.602 114.104 115.700 0.010 0.000 2.593 207 S HA 0.408 4.878 4.470 0.000 0.000 0.217 207 S C 0.326 174.937 174.600 0.019 0.000 0.966 207 S CA -0.229 57.979 58.200 0.013 0.000 0.914 207 S CB -0.245 62.960 63.200 0.009 0.000 0.776 207 S HN 0.304 nan 8.310 nan 0.000 0.523 208 L N 1.683 122.918 121.223 0.019 0.000 2.341 208 L HA 0.538 4.878 4.340 0.000 0.000 0.278 208 L C -0.283 176.607 176.870 0.034 0.000 1.005 208 L CA -0.441 54.413 54.840 0.024 0.000 0.818 208 L CB 2.142 44.209 42.059 0.015 0.000 1.259 208 L HN 0.252 nan 8.230 nan 0.000 0.418 209 E N 2.672 122.901 120.200 0.048 0.000 2.216 209 E HA 0.609 4.960 4.350 0.000 0.000 0.279 209 E C -1.651 174.988 176.600 0.065 0.000 0.997 209 E CA -0.576 55.862 56.400 0.064 0.000 0.817 209 E CB 1.929 31.680 29.700 0.085 0.000 1.096 209 E HN 0.305 nan 8.360 nan 0.000 0.393 210 V N 2.410 122.359 119.914 0.059 0.000 2.808 210 V HA 0.814 4.934 4.120 0.000 0.000 0.308 210 V C -0.857 175.253 176.094 0.027 0.000 1.099 210 V CA -0.490 61.839 62.300 0.049 0.000 0.920 210 V CB 1.560 33.391 31.823 0.014 0.000 1.014 210 V HN 0.859 nan 8.190 nan 0.000 0.425 211 A N 3.357 126.198 122.820 0.035 0.000 2.612 211 A HA 0.996 5.316 4.320 0.000 0.000 0.293 211 A C -1.206 176.374 177.584 -0.006 0.000 1.075 211 A CA -0.291 51.683 52.037 -0.104 0.000 0.680 211 A CB 2.238 21.057 19.000 -0.302 0.000 1.279 211 A HN 1.901 nan 8.150 nan 0.000 0.411 212 V N -1.346 118.495 119.914 -0.122 0.000 3.007 212 V HA 0.766 4.886 4.120 0.000 0.000 0.311 212 V C -1.002 175.114 176.094 0.037 0.000 1.120 212 V CA -0.815 61.514 62.300 0.048 0.000 0.980 212 V CB 1.775 33.665 31.823 0.111 0.000 1.033 212 V HN 0.834 nan 8.190 nan 0.000 0.429 213 L N 3.053 124.377 121.223 0.167 0.000 2.288 213 L HA 0.453 4.793 4.340 0.000 0.000 0.283 213 L C -0.355 176.584 176.870 0.116 0.000 1.072 213 L CA -0.121 54.832 54.840 0.188 0.000 0.862 213 L CB 0.715 42.921 42.059 0.245 0.000 1.245 213 L HN 0.794 nan 8.230 nan 0.000 0.432 214 D N 2.628 123.088 120.400 0.101 0.000 2.339 214 D HA 0.197 4.837 4.640 0.000 0.000 0.241 214 D C 0.899 177.240 176.300 0.068 0.000 1.183 214 D CA -0.109 53.939 54.000 0.080 0.000 0.859 214 D CB 1.950 42.803 40.800 0.089 0.000 1.067 214 D HN 0.533 nan 8.370 nan 0.000 0.484 215 A N 4.250 127.083 122.820 0.022 0.000 2.172 215 A HA -0.183 4.137 4.320 0.000 0.000 0.216 215 A C 1.837 179.487 177.584 0.110 0.000 1.154 215 A CA 0.827 52.886 52.037 0.036 0.000 0.701 215 A CB -0.336 18.647 19.000 -0.028 0.000 0.789 215 A HN 0.588 nan 8.150 nan 0.000 0.465 216 N N -0.109 118.662 118.700 0.118 0.000 2.463 216 N HA -0.037 4.703 4.740 0.000 0.000 0.181 216 N C 0.323 175.989 175.510 0.260 0.000 1.078 216 N CA 0.094 53.270 53.050 0.209 0.000 0.902 216 N CB -0.034 38.535 38.487 0.138 0.000 0.970 216 N HN 0.181 nan 8.380 nan 0.000 0.451 217 R N 1.231 121.823 120.500 0.154 0.000 2.491 217 R HA 0.107 4.447 4.340 0.000 0.000 0.283 217 R C -1.458 174.847 176.300 0.008 0.000 1.072 217 R CA -1.503 54.633 56.100 0.060 0.000 1.048 217 R CB -0.128 30.207 30.300 0.060 0.000 0.983 217 R HN 0.221 nan 8.270 nan 0.000 0.450 218 P HA -0.177 nan 4.420 nan 0.000 0.215 218 P C 0.829 178.087 177.300 -0.071 0.000 1.157 218 P CA 1.583 64.445 63.100 -0.397 0.000 0.874 218 P CB 0.482 31.931 31.700 -0.418 0.000 0.790 219 R N -1.462 119.024 120.500 -0.023 0.000 2.789 219 R HA 0.201 4.541 4.340 0.000 0.000 0.166 219 R C 0.698 177.021 176.300 0.039 0.000 0.957 219 R CA -0.130 55.989 56.100 0.032 0.000 1.084 219 R CB 0.598 30.902 30.300 0.007 0.000 1.312 219 R HN -0.096 nan 8.270 nan 0.000 0.546 220 R N 0.971 121.487 120.500 0.026 0.000 2.220 220 R HA 0.269 4.609 4.340 0.000 0.000 0.340 220 R C 0.346 176.703 176.300 0.096 0.000 1.076 220 R CA 0.180 56.310 56.100 0.052 0.000 0.920 220 R CB 1.566 31.892 30.300 0.043 0.000 1.062 220 R HN 0.360 nan 8.270 nan 0.000 0.469 221 A N 4.656 127.552 122.820 0.127 0.000 1.970 221 A HA -0.063 4.257 4.320 0.000 0.000 0.216 221 A C 0.611 178.308 177.584 0.187 0.000 1.170 221 A CA 0.252 52.374 52.037 0.142 0.000 0.645 221 A CB -0.068 19.013 19.000 0.135 0.000 0.816 221 A HN 0.656 nan 8.150 nan 0.000 0.447 222 F N 1.100 121.113 119.950 0.104 0.000 2.608 222 F HA 0.317 4.844 4.527 0.000 0.000 0.380 222 F C 0.755 176.616 175.800 0.101 0.000 1.083 222 F CA 0.626 58.700 58.000 0.123 0.000 1.266 222 F CB 0.278 39.341 39.000 0.104 0.000 1.076 222 F HN 0.198 nan 8.300 nan 0.000 0.574 223 R N 6.262 126.555 120.500 -0.345 0.000 2.515 223 R HA 0.328 4.669 4.340 0.000 0.000 0.278 223 R C -1.211 174.918 176.300 -0.286 0.000 1.107 223 R CA -0.836 55.170 56.100 -0.156 0.000 0.945 223 R CB 1.247 31.524 30.300 -0.040 0.000 1.219 223 R HN 0.738 nan 8.270 nan 0.000 0.434 224 R N 4.243 124.676 120.500 -0.112 0.000 2.410 224 R HA 0.427 4.768 4.340 0.000 0.000 0.288 224 R C -0.172 176.114 176.300 -0.024 0.000 1.051 224 R CA -0.365 55.698 56.100 -0.062 0.000 1.021 224 R CB 1.065 31.403 30.300 0.064 0.000 1.032 224 R HN 0.460 nan 8.270 nan 0.000 0.481 225 I N 3.025 123.582 120.570 -0.022 0.000 2.405 225 I HA 0.193 4.363 4.170 0.000 0.000 0.280 225 I C 0.271 176.391 176.117 0.004 0.000 1.027 225 I CA -0.381 60.913 61.300 -0.010 0.000 1.161 225 I CB 1.325 39.312 38.000 -0.023 0.000 1.300 225 I HN 0.692 nan 8.210 nan 0.000 0.463 226 T N 1.221 115.783 114.554 0.013 0.000 2.831 226 T HA 0.828 5.179 4.350 0.000 0.000 0.287 226 T C 0.645 175.353 174.700 0.014 0.000 1.070 226 T CA -0.050 62.060 62.100 0.018 0.000 1.010 226 T CB 1.780 70.665 68.868 0.029 0.000 1.264 226 T HN 0.811 nan 8.240 nan 0.000 0.532 227 G N 1.522 110.330 108.800 0.014 0.000 2.614 227 G HA2 -0.358 3.603 3.960 0.000 0.000 0.303 227 G HA3 -0.358 3.603 3.960 0.000 0.000 0.303 227 G C 1.278 176.182 174.900 0.006 0.000 1.270 227 G CA 2.112 47.218 45.100 0.011 0.000 0.988 227 G HN 1.991 nan 8.290 nan 0.000 0.551 228 S N 0.278 115.982 115.700 0.006 0.000 2.365 228 S HA -0.001 4.469 4.470 0.000 0.000 0.225 228 S C 2.767 177.368 174.600 0.002 0.000 1.039 228 S CA 2.949 61.152 58.200 0.004 0.000 1.033 228 S CB -1.023 62.180 63.200 0.005 0.000 0.887 228 S HN 2.084 nan 8.310 nan 0.000 0.447 229 A N 2.148 124.970 122.820 0.004 0.000 1.892 229 A HA -0.053 4.267 4.320 0.000 0.000 0.218 229 A C 2.268 179.850 177.584 -0.003 0.000 1.188 229 A CA 1.847 53.886 52.037 0.002 0.000 0.631 229 A CB -0.980 18.023 19.000 0.005 0.000 0.822 229 A HN 0.527 nan 8.150 nan 0.000 0.447 230 L N -0.467 120.755 121.223 -0.003 0.000 2.046 230 L HA -0.154 4.187 4.340 0.000 0.000 0.208 230 L C 2.418 179.282 176.870 -0.010 0.000 1.077 230 L CA 2.741 57.576 54.840 -0.008 0.000 0.747 230 L CB -0.941 41.117 42.059 -0.002 0.000 0.896 230 L HN 0.522 nan 8.230 nan 0.000 0.432 231 Q N -0.316 119.481 119.800 -0.006 0.000 2.124 231 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 231 Q C 2.173 178.168 176.000 -0.009 0.000 0.977 231 Q CA 2.036 57.835 55.803 -0.007 0.000 0.850 231 Q CB -0.357 28.379 28.738 -0.003 0.000 0.901 231 Q HN 0.623 nan 8.270 nan 0.000 0.429 232 A N -0.169 122.647 122.820 -0.008 0.000 1.908 232 A HA -0.147 4.173 4.320 0.000 0.000 0.218 232 A C 1.752 179.327 177.584 -0.014 0.000 1.181 232 A CA 1.368 53.400 52.037 -0.009 0.000 0.627 232 A CB -0.611 18.386 19.000 -0.006 0.000 0.818 232 A HN 0.425 nan 8.150 nan 0.000 0.445 233 L N -0.502 120.709 121.223 -0.019 0.000 2.456 233 L HA 0.071 4.411 4.340 0.000 0.000 0.224 233 L C 1.059 177.911 176.870 -0.030 0.000 1.148 233 L CA 0.835 55.658 54.840 -0.028 0.000 0.825 233 L CB -0.948 41.087 42.059 -0.041 0.000 0.937 233 L HN 0.322 nan 8.230 nan 0.000 0.450 234 L N 0.000 121.209 121.223 -0.024 0.000 2.949 234 L HA 0.000 4.340 4.340 0.000 0.000 0.249 234 L CA 0.000 54.826 54.840 -0.024 0.000 0.813 234 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502