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 3c3p_1_C DATA FIRST_RESID 2 DATA SEQUENCE IPIVDSRIGA YLDGLLPEAD PVVAAXEQIA RERNIPIVDR QTGRLLYLLA DATA SEQUENCE RIKQPQLVVV PGDGLGCASW WFARAISISS RVVXIDPDRD NVEHARRXLH DATA SEQUENCE DNGLIDRVEL QVGDPLGIAA GQRDIDILFX DCDVFNGADV LERXNRCLAK DATA SEQUENCE NALLIAVNAL RRGXXXXXXX XXXXXXLREF NHHLSRRRDF FTTIVPVGNG DATA SEQUENCE VLLGYRLS 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.123 176.117 0.010 0.000 1.063 2 I CA 0.000 61.306 61.300 0.009 0.000 1.566 2 I CB 0.000 38.007 38.000 0.011 0.000 1.214 3 P HA 0.372 nan 4.420 nan 0.000 0.275 3 P C 0.318 177.625 177.300 0.011 0.000 1.228 3 P CA -0.320 62.787 63.100 0.010 0.000 0.786 3 P CB 1.628 33.334 31.700 0.010 0.000 0.927 4 I N 0.831 121.408 120.570 0.012 0.000 2.962 4 I HA 0.063 4.231 4.170 -0.003 0.000 0.246 4 I C 0.787 176.911 176.117 0.012 0.000 1.091 4 I CA 0.694 62.001 61.300 0.012 0.000 1.469 4 I CB -0.573 37.435 38.000 0.012 0.000 1.324 4 I HN 0.028 nan 8.210 nan 0.000 0.461 5 V N 2.370 122.293 119.914 0.015 0.000 2.481 5 V HA 0.133 4.251 4.120 -0.003 0.000 0.286 5 V C -0.228 175.877 176.094 0.019 0.000 1.042 5 V CA -0.910 61.401 62.300 0.018 0.000 0.928 5 V CB 1.342 33.178 31.823 0.022 0.000 0.986 5 V HN 0.326 nan 8.190 nan 0.000 0.462 6 D N 3.151 123.562 120.400 0.018 0.000 2.533 6 D HA -0.059 4.579 4.640 -0.003 0.000 0.236 6 D C 1.507 177.820 176.300 0.023 0.000 1.137 6 D CA 0.863 54.873 54.000 0.017 0.000 0.867 6 D CB 1.046 41.853 40.800 0.013 0.000 1.170 6 D HN 0.730 nan 8.370 nan 0.000 0.474 7 S N 3.747 119.459 115.700 0.020 0.000 2.419 7 S HA -0.253 4.215 4.470 -0.003 0.000 0.235 7 S C 1.734 176.354 174.600 0.034 0.000 1.019 7 S CA 0.813 59.027 58.200 0.024 0.000 0.982 7 S CB -0.126 63.085 63.200 0.018 0.000 0.789 7 S HN 0.589 nan 8.310 nan 0.000 0.490 8 R N 0.295 120.814 120.500 0.032 0.000 2.073 8 R HA 0.201 4.539 4.340 -0.003 0.000 0.229 8 R C 2.190 178.534 176.300 0.074 0.000 1.120 8 R CA 1.227 57.351 56.100 0.041 0.000 0.967 8 R CB -0.356 29.954 30.300 0.016 0.000 0.862 8 R HN 0.359 nan 8.270 nan 0.000 0.436 9 I N 0.314 120.922 120.570 0.063 0.000 2.226 9 I HA -0.136 4.032 4.170 -0.003 0.000 0.245 9 I C 2.404 178.599 176.117 0.130 0.000 1.100 9 I CA 1.640 63.002 61.300 0.104 0.000 1.374 9 I CB -1.468 36.572 38.000 0.066 0.000 1.057 9 I HN 0.293 nan 8.210 nan 0.000 0.413 10 G N 0.626 109.472 108.800 0.077 0.000 2.418 10 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.217 10 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.217 10 G C 1.857 176.790 174.900 0.055 0.000 1.158 10 G CA 0.988 46.121 45.100 0.055 0.000 0.771 10 G HN 0.489 nan 8.290 nan 0.000 0.545 11 A N -0.111 122.750 122.820 0.069 0.000 1.898 11 A HA 0.003 4.321 4.320 -0.003 0.000 0.216 11 A C 2.206 179.838 177.584 0.081 0.000 1.181 11 A CA 1.684 53.758 52.037 0.062 0.000 0.620 11 A CB -0.662 18.375 19.000 0.062 0.000 0.819 11 A HN 0.479 nan 8.150 nan 0.000 0.442 12 Y N 0.693 120.995 120.300 0.004 0.000 2.145 12 Y HA -0.163 4.385 4.550 -0.003 0.000 0.286 12 Y C 1.907 177.811 175.900 0.005 0.000 1.145 12 Y CA 1.841 59.944 58.100 0.005 0.000 1.148 12 Y CB -0.357 38.105 38.460 0.004 0.000 0.981 12 Y HN 0.204 nan 8.280 nan 0.000 0.507 13 L N -0.174 121.003 121.223 -0.076 0.000 2.131 13 L HA -0.208 4.130 4.340 -0.003 0.000 0.210 13 L C 1.970 178.756 176.870 -0.140 0.000 1.092 13 L CA 1.438 56.186 54.840 -0.154 0.000 0.759 13 L CB -0.583 41.464 42.059 -0.019 0.000 0.903 13 L HN 0.203 nan 8.230 nan 0.000 0.435 14 D N 0.125 120.479 120.400 -0.077 0.000 2.144 14 D HA -0.108 4.530 4.640 -0.003 0.000 0.200 14 D C 2.151 178.406 176.300 -0.075 0.000 0.978 14 D CA 1.411 55.379 54.000 -0.055 0.000 0.833 14 D CB -0.227 40.561 40.800 -0.020 0.000 0.961 14 D HN 0.304 nan 8.370 nan 0.000 0.470 15 G N 0.468 109.207 108.800 -0.101 0.000 2.443 15 G HA2 -0.168 3.790 3.960 -0.003 0.000 0.219 15 G HA3 -0.168 3.790 3.960 -0.003 0.000 0.219 15 G C 1.649 176.466 174.900 -0.138 0.000 1.131 15 G CA 0.097 45.139 45.100 -0.097 0.000 0.775 15 G HN 0.263 nan 8.290 nan 0.000 0.547 16 L N 0.229 121.314 121.223 -0.230 0.000 2.465 16 L HA 0.214 4.552 4.340 -0.003 0.000 0.224 16 L C 0.995 177.799 176.870 -0.111 0.000 1.145 16 L CA -0.360 54.355 54.840 -0.209 0.000 0.834 16 L CB -0.219 41.657 42.059 -0.305 0.000 0.944 16 L HN 0.124 nan 8.230 nan 0.000 0.451 17 L N 1.272 122.444 121.223 -0.085 0.000 2.485 17 L HA 0.072 4.410 4.340 -0.003 0.000 0.275 17 L C -1.448 175.408 176.870 -0.023 0.000 1.207 17 L CA -1.282 53.533 54.840 -0.041 0.000 0.855 17 L CB -0.199 41.846 42.059 -0.023 0.000 1.114 17 L HN -0.020 nan 8.230 nan 0.000 0.485 18 P HA 0.089 nan 4.420 nan 0.000 0.279 18 P C -0.740 176.565 177.300 0.008 0.000 1.282 18 P CA -0.675 62.426 63.100 0.002 0.000 0.788 18 P CB 0.498 32.204 31.700 0.010 0.000 1.139 19 E N -0.453 119.751 120.200 0.008 0.000 2.384 19 E HA 0.323 4.671 4.350 -0.003 0.000 0.266 19 E C -0.270 176.340 176.600 0.017 0.000 1.012 19 E CA -0.563 55.841 56.400 0.007 0.000 0.901 19 E CB 0.466 30.168 29.700 0.003 0.000 0.967 19 E HN 0.487 nan 8.360 nan 0.000 0.435 20 A N 4.322 127.151 122.820 0.015 0.000 2.407 20 A HA 0.034 4.352 4.320 -0.003 0.000 0.248 20 A C 0.084 177.666 177.584 -0.004 0.000 1.082 20 A CA -0.427 51.621 52.037 0.018 0.000 0.785 20 A CB 0.526 19.529 19.000 0.004 0.000 1.020 20 A HN 0.786 nan 8.150 nan 0.000 0.489 21 D N 2.132 122.527 120.400 -0.009 0.000 2.425 21 D HA 0.094 4.732 4.640 -0.003 0.000 0.247 21 D C -1.338 174.910 176.300 -0.086 0.000 1.147 21 D CA -1.393 52.593 54.000 -0.023 0.000 0.879 21 D CB 1.102 41.912 40.800 0.017 0.000 1.179 21 D HN 0.210 nan 8.370 nan 0.000 0.456 22 P HA -0.119 nan 4.420 nan 0.000 0.220 22 P C 1.629 178.848 177.300 -0.136 0.000 1.148 22 P CA 0.402 63.454 63.100 -0.080 0.000 0.803 22 P CB 0.336 32.007 31.700 -0.048 0.000 0.782 23 V N 0.081 119.888 119.914 -0.178 0.000 2.407 23 V HA -0.185 3.933 4.120 -0.003 0.000 0.248 23 V C 2.752 178.563 176.094 -0.473 0.000 1.055 23 V CA 1.638 63.769 62.300 -0.283 0.000 1.049 23 V CB -1.081 30.583 31.823 -0.265 0.000 0.662 23 V HN -0.029 nan 8.190 nan 0.000 0.455 24 V N 0.194 119.756 119.914 -0.588 0.000 2.323 24 V HA -0.179 3.939 4.120 -0.003 0.000 0.244 24 V C 2.692 178.620 176.094 -0.277 0.000 1.041 24 V CA 1.852 63.791 62.300 -0.601 0.000 1.025 24 V CB -1.026 30.467 31.823 -0.550 0.000 0.656 24 V HN 0.543 nan 8.190 nan 0.000 0.451 25 A N 0.032 122.742 122.820 -0.184 0.000 1.933 25 A HA 0.122 4.440 4.320 -0.003 0.000 0.218 25 A C 1.686 179.214 177.584 -0.093 0.000 1.175 25 A CA 1.297 53.273 52.037 -0.102 0.000 0.628 25 A CB -0.585 18.373 19.000 -0.070 0.000 0.814 25 A HN 0.587 nan 8.150 nan 0.000 0.444 29 Q N 1.479 121.253 119.800 -0.044 0.000 1.994 29 Q HA 0.018 4.356 4.340 -0.003 0.000 0.198 29 Q C 1.975 177.951 176.000 -0.040 0.000 0.976 29 Q CA 1.735 57.517 55.803 -0.034 0.000 0.828 29 Q CB -0.874 27.847 28.738 -0.028 0.000 0.894 29 Q HN 0.285 nan 8.270 nan 0.000 0.432 30 I N 0.864 121.405 120.570 -0.047 0.000 2.248 30 I HA -0.313 3.855 4.170 -0.003 0.000 0.248 30 I C 2.874 178.935 176.117 -0.093 0.000 1.107 30 I CA 1.207 62.466 61.300 -0.068 0.000 1.373 30 I CB -0.329 37.611 38.000 -0.101 0.000 1.055 30 I HN 0.505 nan 8.210 nan 0.000 0.418 31 A N 0.361 123.121 122.820 -0.101 0.000 1.898 31 A HA -0.217 4.101 4.320 -0.003 0.000 0.216 31 A C 2.535 180.087 177.584 -0.054 0.000 1.181 31 A CA 1.995 53.980 52.037 -0.088 0.000 0.620 31 A CB -0.682 18.275 19.000 -0.072 0.000 0.819 31 A HN 0.329 nan 8.150 nan 0.000 0.442 32 R N 0.744 121.219 120.500 -0.041 0.000 2.075 32 R HA -0.112 4.226 4.340 -0.003 0.000 0.232 32 R C 1.986 178.270 176.300 -0.027 0.000 1.126 32 R CA 1.867 57.950 56.100 -0.028 0.000 0.963 32 R CB -1.084 29.203 30.300 -0.022 0.000 0.858 32 R HN 0.918 nan 8.270 nan 0.000 0.435 33 E N -0.688 119.494 120.200 -0.030 0.000 2.511 33 E HA -0.015 4.333 4.350 -0.003 0.000 0.196 33 E C 1.459 178.042 176.600 -0.028 0.000 1.066 33 E CA 0.559 56.944 56.400 -0.025 0.000 0.871 33 E CB -0.014 29.672 29.700 -0.022 0.000 0.863 33 E HN 0.393 nan 8.360 nan 0.000 0.520 34 R N -0.134 120.345 120.500 -0.036 0.000 2.531 34 R HA 0.029 4.367 4.340 -0.003 0.000 0.316 34 R C -0.038 176.243 176.300 -0.033 0.000 0.955 34 R CA 0.321 56.399 56.100 -0.037 0.000 1.120 34 R CB 0.410 30.677 30.300 -0.055 0.000 1.361 34 R HN 0.103 nan 8.270 nan 0.000 0.534 35 N N 1.134 119.817 118.700 -0.029 0.000 2.725 35 N HA -0.160 4.578 4.740 -0.003 0.000 0.251 35 N C -0.557 174.938 175.510 -0.025 0.000 1.031 35 N CA 0.618 53.654 53.050 -0.023 0.000 0.720 35 N CB -1.392 37.084 38.487 -0.018 0.000 0.930 35 N HN 0.255 nan 8.380 nan 0.000 0.543 36 I N 0.908 121.460 120.570 -0.031 0.000 2.362 36 I HA 0.440 4.609 4.170 -0.003 0.000 0.289 36 I C -1.820 174.287 176.117 -0.017 0.000 0.994 36 I CA -2.152 59.130 61.300 -0.030 0.000 1.158 36 I CB 1.813 39.783 38.000 -0.051 0.000 1.315 36 I HN 0.141 nan 8.210 nan 0.000 0.451 37 P HA 0.382 nan 4.420 nan 0.000 0.279 37 P C -0.896 176.422 177.300 0.030 0.000 1.239 37 P CA -0.102 63.005 63.100 0.012 0.000 0.789 37 P CB 1.366 33.075 31.700 0.015 0.000 0.933 38 I N -1.146 119.448 120.570 0.040 0.000 2.969 38 I HA 0.453 4.621 4.170 -0.003 0.000 0.307 38 I C -0.560 175.609 176.117 0.088 0.000 1.149 38 I CA -1.646 59.694 61.300 0.068 0.000 1.008 38 I CB 2.083 40.111 38.000 0.048 0.000 1.232 38 I HN -0.083 nan 8.210 nan 0.000 0.435 39 V N 4.011 124.000 119.914 0.125 0.000 2.540 39 V HA -0.016 4.102 4.120 -0.003 0.000 0.297 39 V C 0.180 176.322 176.094 0.080 0.000 1.024 39 V CA 0.347 62.714 62.300 0.112 0.000 1.105 39 V CB 0.108 32.005 31.823 0.123 0.000 0.938 39 V HN 0.959 nan 8.190 nan 0.000 0.482 40 D N 5.021 125.442 120.400 0.036 0.000 2.363 40 D HA 0.006 4.644 4.640 -0.003 0.000 0.240 40 D C 1.131 177.417 176.300 -0.024 0.000 1.236 40 D CA -0.339 53.672 54.000 0.019 0.000 0.927 40 D CB 0.601 41.405 40.800 0.007 0.000 1.150 40 D HN 0.374 nan 8.370 nan 0.000 0.458 41 R N -0.776 119.723 120.500 -0.002 0.000 2.075 41 R HA -0.130 4.208 4.340 -0.003 0.000 0.232 41 R C 2.119 178.309 176.300 -0.182 0.000 1.126 41 R CA 1.140 57.224 56.100 -0.027 0.000 0.963 41 R CB 0.005 30.340 30.300 0.059 0.000 0.858 41 R HN 0.466 nan 8.270 nan 0.000 0.435 42 Q N -0.509 119.221 119.800 -0.117 0.000 2.124 42 Q HA -0.123 4.215 4.340 -0.003 0.000 0.202 42 Q C 1.970 177.860 176.000 -0.183 0.000 0.977 42 Q CA 1.990 57.718 55.803 -0.125 0.000 0.850 42 Q CB -0.249 28.451 28.738 -0.063 0.000 0.901 42 Q HN 0.372 nan 8.270 nan 0.000 0.429 43 T N 0.238 114.684 114.554 -0.181 0.000 2.812 43 T HA -0.062 4.286 4.350 -0.003 0.000 0.264 43 T C 1.829 176.299 174.700 -0.382 0.000 1.042 43 T CA 1.269 63.262 62.100 -0.179 0.000 1.140 43 T CB -0.495 68.327 68.868 -0.077 0.000 0.870 43 T HN 0.527 nan 8.240 nan 0.000 0.445 44 G N 1.617 109.997 108.800 -0.699 0.000 2.440 44 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.218 44 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.218 44 G C 1.716 175.701 174.900 -1.525 0.000 1.154 44 G CA 0.425 44.535 45.100 -1.649 0.000 0.767 44 G HN 0.418 nan 8.290 nan 0.000 0.552 45 R N -0.643 119.228 120.500 -1.049 0.000 2.096 45 R HA 0.025 4.363 4.340 -0.003 0.000 0.235 45 R C 2.441 178.638 176.300 -0.171 0.000 1.127 45 R CA 1.017 56.837 56.100 -0.467 0.000 0.968 45 R CB -0.443 29.715 30.300 -0.237 0.000 0.861 45 R HN 0.380 nan 8.270 nan 0.000 0.440 46 L N 1.060 122.172 121.223 -0.184 0.000 2.093 46 L HA -0.094 4.244 4.340 -0.003 0.000 0.208 46 L C 1.871 178.724 176.870 -0.029 0.000 1.085 46 L CA 1.536 56.339 54.840 -0.061 0.000 0.755 46 L CB -0.253 41.778 42.059 -0.046 0.000 0.904 46 L HN 0.115 nan 8.230 nan 0.000 0.435 47 L N -1.680 119.467 121.223 -0.127 0.000 2.012 47 L HA -0.266 4.072 4.340 -0.003 0.000 0.210 47 L C 2.548 179.414 176.870 -0.007 0.000 1.073 47 L CA 1.839 56.612 54.840 -0.112 0.000 0.748 47 L CB -1.005 40.775 42.059 -0.465 0.000 0.891 47 L HN 0.346 nan 8.230 nan 0.000 0.431 48 Y N 0.679 120.923 120.300 -0.093 0.000 2.128 48 Y HA -0.302 4.248 4.550 -0.000 0.000 0.284 48 Y C 2.483 178.427 175.900 0.074 0.000 1.154 48 Y CA 1.750 59.887 58.100 0.061 0.000 1.149 48 Y CB -0.183 38.377 38.460 0.166 0.000 0.976 48 Y HN 0.019 nan 8.280 nan 0.000 0.505 49 L N -0.454 120.850 121.223 0.135 0.000 2.017 49 L HA -0.217 4.121 4.340 -0.003 0.000 0.208 49 L C 2.241 179.114 176.870 0.004 0.000 1.073 49 L CA 1.565 56.440 54.840 0.059 0.000 0.745 49 L CB -0.453 41.669 42.059 0.105 0.000 0.894 49 L HN 0.336 nan 8.230 nan 0.000 0.432 50 L N -0.512 120.743 121.223 0.054 0.000 2.046 50 L HA -0.206 4.132 4.340 -0.003 0.000 0.208 50 L C 2.806 179.725 176.870 0.083 0.000 1.077 50 L CA 1.169 56.061 54.840 0.086 0.000 0.747 50 L CB -0.882 41.264 42.059 0.146 0.000 0.896 50 L HN 0.369 nan 8.230 nan 0.000 0.432 51 A N -0.290 122.591 122.820 0.101 0.000 1.902 51 A HA -0.180 4.138 4.320 -0.003 0.000 0.217 51 A C 2.371 179.928 177.584 -0.045 0.000 1.181 51 A CA 1.254 53.347 52.037 0.093 0.000 0.623 51 A CB -0.372 18.761 19.000 0.223 0.000 0.818 51 A HN 0.231 nan 8.150 nan 0.000 0.443 52 R N 0.222 120.616 120.500 -0.176 0.000 2.081 52 R HA -0.128 4.210 4.340 -0.003 0.000 0.235 52 R C 2.109 178.364 176.300 -0.074 0.000 1.131 52 R CA 1.723 57.709 56.100 -0.190 0.000 0.960 52 R CB -1.052 29.077 30.300 -0.284 0.000 0.856 52 R HN 0.861 nan 8.270 nan 0.000 0.436 53 I N -1.444 119.103 120.570 -0.037 0.000 2.500 53 I HA -0.016 4.152 4.170 -0.003 0.000 0.252 53 I C 2.144 178.267 176.117 0.011 0.000 1.142 53 I CA 1.151 62.447 61.300 -0.006 0.000 1.451 53 I CB -0.205 37.798 38.000 0.005 0.000 1.093 53 I HN -0.142 nan 8.210 nan 0.000 0.430 54 K N 1.704 122.120 120.400 0.026 0.000 2.155 54 K HA -0.053 4.265 4.320 -0.003 0.000 0.203 54 K C 0.671 177.286 176.600 0.024 0.000 1.052 54 K CA 0.917 57.231 56.287 0.045 0.000 0.948 54 K CB -0.249 32.292 32.500 0.068 0.000 0.728 54 K HN 0.503 nan 8.250 nan 0.000 0.448 55 Q N 0.880 120.682 119.800 0.004 0.000 2.453 55 Q HA -0.151 4.187 4.340 -0.003 0.000 0.330 55 Q C -2.206 173.793 176.000 -0.002 0.000 1.417 55 Q CA 0.267 56.067 55.803 -0.006 0.000 0.902 55 Q CB -1.589 27.147 28.738 -0.005 0.000 1.154 55 Q HN 0.396 nan 8.270 nan 0.000 0.395 56 P HA -0.028 nan 4.420 nan 0.000 0.274 56 P C 0.013 177.302 177.300 -0.018 0.000 1.231 56 P CA 0.082 63.175 63.100 -0.013 0.000 0.790 56 P CB 0.853 32.535 31.700 -0.029 0.000 0.951 57 Q N 0.160 119.948 119.800 -0.019 0.000 2.250 57 Q HA 0.128 4.466 4.340 -0.003 0.000 0.200 57 Q C 0.108 176.093 176.000 -0.024 0.000 0.941 57 Q CA 0.620 56.412 55.803 -0.018 0.000 0.872 57 Q CB 0.177 28.906 28.738 -0.015 0.000 0.965 57 Q HN 0.258 nan 8.270 nan 0.000 0.480 58 L N 0.466 121.669 121.223 -0.034 0.000 2.439 58 L HA 0.423 4.761 4.340 -0.003 0.000 0.270 58 L C -1.585 175.241 176.870 -0.073 0.000 0.972 58 L CA -0.736 54.079 54.840 -0.043 0.000 0.836 58 L CB 2.226 44.266 42.059 -0.031 0.000 1.255 58 L HN -0.290 nan 8.230 nan 0.000 0.404 59 V N 5.575 125.428 119.914 -0.102 0.000 2.448 59 V HA 0.633 4.751 4.120 -0.003 0.000 0.295 59 V C -0.515 175.500 176.094 -0.132 0.000 1.025 59 V CA -0.700 61.484 62.300 -0.194 0.000 0.859 59 V CB 1.929 33.529 31.823 -0.371 0.000 0.988 59 V HN 0.496 nan 8.190 nan 0.000 0.431 60 V N 5.368 125.220 119.914 -0.102 0.000 2.448 60 V HA 0.490 4.608 4.120 -0.003 0.000 0.295 60 V C -0.301 175.812 176.094 0.033 0.000 1.025 60 V CA -0.556 61.727 62.300 -0.027 0.000 0.859 60 V CB 2.063 33.878 31.823 -0.013 0.000 0.988 60 V HN 0.612 nan 8.190 nan 0.000 0.431 61 V N 6.949 126.913 119.914 0.082 0.000 2.289 61 V HA 0.334 4.452 4.120 -0.003 0.000 0.272 61 V C -2.480 173.731 176.094 0.195 0.000 1.026 61 V CA -1.601 60.818 62.300 0.197 0.000 0.807 61 V CB 1.501 33.427 31.823 0.173 0.000 1.044 61 V HN 0.757 nan 8.190 nan 0.000 0.443 62 P HA 0.423 nan 4.420 nan 0.000 0.274 62 P C 0.358 177.864 177.300 0.343 0.000 1.470 62 P CA 0.408 63.618 63.100 0.184 0.000 1.001 62 P CB 0.865 32.579 31.700 0.025 0.000 1.332 63 G N 2.191 111.157 108.800 0.277 0.000 3.338 63 G HA2 0.074 4.032 3.960 -0.003 0.000 0.686 63 G HA3 0.074 4.032 3.960 -0.003 0.000 0.686 63 G C -1.484 173.568 174.900 0.253 0.000 1.053 63 G CA -0.795 44.457 45.100 0.253 0.000 0.852 63 G HN 0.568 nan 8.290 nan 0.000 0.545 64 D N 0.860 121.366 120.400 0.177 0.000 2.312 64 D HA 0.496 5.134 4.640 -0.003 0.000 0.229 64 D C 0.700 177.068 176.300 0.113 0.000 1.337 64 D CA 0.786 54.885 54.000 0.165 0.000 0.964 64 D CB 0.347 41.236 40.800 0.148 0.000 1.456 64 D HN 1.015 nan 8.370 nan 0.000 0.547 65 G N 2.842 111.699 108.800 0.095 0.000 2.272 65 G HA2 0.341 4.299 3.960 -0.003 0.000 0.247 65 G HA3 0.341 4.299 3.960 -0.003 0.000 0.247 65 G C 1.231 176.147 174.900 0.027 0.000 1.272 65 G CA 0.017 45.144 45.100 0.045 0.000 0.921 65 G HN 0.838 nan 8.290 nan 0.000 0.495 66 L N 1.163 122.379 121.223 -0.012 0.000 4.555 66 L HA -0.296 4.042 4.340 -0.003 0.000 0.431 66 L C 1.964 178.916 176.870 0.136 0.000 1.136 66 L CA 0.799 55.607 54.840 -0.053 0.000 0.972 66 L CB -1.388 40.513 42.059 -0.264 0.000 1.999 66 L HN 1.559 nan 8.230 nan 0.000 0.900 67 G N -1.499 107.378 108.800 0.128 0.000 2.179 67 G HA2 -0.417 3.541 3.960 -0.003 0.000 0.257 67 G HA3 -0.417 3.541 3.960 -0.003 0.000 0.257 67 G C 1.029 176.028 174.900 0.164 0.000 1.010 67 G CA 0.739 45.932 45.100 0.155 0.000 0.736 67 G HN 0.525 nan 8.290 nan 0.000 0.513 68 C N -0.053 119.326 119.300 0.131 0.000 2.413 68 C HA 0.133 4.591 4.460 -0.003 0.000 0.278 68 C C 3.400 178.533 174.990 0.238 0.000 1.224 68 C CA 2.402 61.514 59.018 0.157 0.000 1.732 68 C CB -1.081 26.748 27.740 0.148 0.000 2.050 68 C HN 1.340 nan 8.230 nan 0.000 0.463 69 A N -0.246 122.631 122.820 0.095 0.000 1.940 69 A HA -0.139 4.179 4.320 -0.003 0.000 0.219 69 A C 2.332 179.954 177.584 0.063 0.000 1.176 69 A CA 2.434 54.401 52.037 -0.118 0.000 0.631 69 A CB -0.978 17.555 19.000 -0.778 0.000 0.814 69 A HN 0.674 nan 8.150 nan 0.000 0.446 70 S N -1.893 113.905 115.700 0.163 0.000 2.382 70 S HA -0.196 4.272 4.470 -0.003 0.000 0.228 70 S C 1.477 176.199 174.600 0.203 0.000 1.027 70 S CA 1.322 59.660 58.200 0.230 0.000 0.991 70 S CB -0.457 62.847 63.200 0.173 0.000 0.823 70 S HN 0.807 nan 8.310 nan 0.000 0.469 71 W N 1.118 122.406 121.300 -0.021 0.000 2.355 71 W HA -0.132 4.528 4.660 0.000 0.000 0.309 71 W C 1.564 177.976 176.519 -0.178 0.000 1.206 71 W CA 1.249 58.504 57.345 -0.150 0.000 1.284 71 W CB -0.567 28.713 29.460 -0.300 0.000 1.145 71 W HN 0.316 nan 8.180 nan 0.000 0.502 72 W N -0.920 120.445 121.300 0.109 0.000 2.358 72 W HA -0.138 4.518 4.660 -0.005 0.000 0.303 72 W C 2.170 178.625 176.519 -0.106 0.000 1.208 72 W CA 1.082 58.380 57.345 -0.077 0.000 1.274 72 W CB -1.266 28.106 29.460 -0.147 0.000 1.138 72 W HN -0.203 nan 8.180 nan 0.000 0.515 73 F N 0.073 120.142 119.950 0.200 0.000 2.206 73 F HA -0.049 4.476 4.527 -0.003 0.000 0.298 73 F C 2.431 178.231 175.800 0.000 0.000 1.090 73 F CA 1.193 59.245 58.000 0.087 0.000 1.323 73 F CB -1.496 37.535 39.000 0.052 0.000 1.028 73 F HN -0.137 nan 8.300 nan 0.000 0.492 74 A N 0.225 123.117 122.820 0.121 0.000 1.940 74 A HA -0.189 4.129 4.320 -0.003 0.000 0.219 74 A C 2.338 179.874 177.584 -0.081 0.000 1.176 74 A CA 1.407 53.438 52.037 -0.010 0.000 0.631 74 A CB -0.643 18.313 19.000 -0.072 0.000 0.814 74 A HN 0.281 nan 8.150 nan 0.000 0.446 75 R N -0.816 119.579 120.500 -0.175 0.000 2.152 75 R HA -0.048 4.290 4.340 -0.003 0.000 0.232 75 R C 1.969 178.349 176.300 0.133 0.000 1.117 75 R CA 1.065 57.086 56.100 -0.131 0.000 0.981 75 R CB -0.278 29.825 30.300 -0.329 0.000 0.870 75 R HN 0.514 nan 8.270 nan 0.000 0.451 76 A N 0.975 123.856 122.820 0.101 0.000 2.275 76 A HA 0.160 4.478 4.320 -0.003 0.000 0.212 76 A C 1.038 178.588 177.584 -0.058 0.000 1.201 76 A CA -0.210 51.768 52.037 -0.098 0.000 0.843 76 A CB -0.026 18.810 19.000 -0.273 0.000 0.873 76 A HN 0.302 nan 8.150 nan 0.000 0.492 77 I N -2.424 118.143 120.570 -0.005 0.000 2.750 77 I HA 0.672 4.840 4.170 -0.003 0.000 0.308 77 I C 0.222 176.332 176.117 -0.011 0.000 1.016 77 I CA -0.767 60.529 61.300 -0.008 0.000 1.098 77 I CB 1.996 39.999 38.000 0.004 0.000 1.279 77 I HN 0.052 nan 8.210 nan 0.000 0.454 78 S N 3.661 119.354 115.700 -0.012 0.000 2.645 78 S HA 0.422 4.890 4.470 -0.003 0.000 0.266 78 S C 0.931 175.525 174.600 -0.010 0.000 1.258 78 S CA -0.735 57.458 58.200 -0.011 0.000 0.990 78 S CB 1.240 64.434 63.200 -0.010 0.000 0.967 78 S HN 0.716 nan 8.310 nan 0.000 0.556 79 I N 1.267 121.831 120.570 -0.010 0.000 2.614 79 I HA -0.156 4.012 4.170 -0.003 0.000 0.258 79 I C 2.359 178.471 176.117 -0.008 0.000 1.189 79 I CA 1.257 62.550 61.300 -0.010 0.000 1.462 79 I CB -0.630 37.364 38.000 -0.010 0.000 1.092 79 I HN 0.834 nan 8.210 nan 0.000 0.442 80 S N -1.048 114.647 115.700 -0.008 0.000 2.496 80 S HA 0.097 4.565 4.470 -0.003 0.000 0.224 80 S C 1.014 175.610 174.600 -0.007 0.000 0.996 80 S CA -0.292 57.904 58.200 -0.007 0.000 0.927 80 S CB -0.113 63.083 63.200 -0.007 0.000 0.774 80 S HN 0.210 nan 8.310 nan 0.000 0.524 81 S N 1.538 117.232 115.700 -0.009 0.000 2.693 81 S HA 0.685 5.153 4.470 -0.003 0.000 0.276 81 S C -0.088 174.507 174.600 -0.008 0.000 1.192 81 S CA -0.814 57.380 58.200 -0.010 0.000 0.994 81 S CB 0.664 63.857 63.200 -0.012 0.000 1.012 81 S HN 0.264 nan 8.310 nan 0.000 0.550 82 R N 0.344 120.837 120.500 -0.011 0.000 2.698 82 R HA 0.552 4.890 4.340 -0.003 0.000 0.275 82 R C -1.734 174.557 176.300 -0.014 0.000 1.001 82 R CA -0.639 55.457 56.100 -0.007 0.000 0.896 82 R CB 1.433 31.730 30.300 -0.005 0.000 1.218 82 R HN 0.428 nan 8.270 nan 0.000 0.462 83 V N 2.514 122.428 119.914 0.000 0.000 2.417 83 V HA 0.471 4.589 4.120 -0.003 0.000 0.291 83 V C 0.284 176.387 176.094 0.015 0.000 1.024 83 V CA -0.675 61.626 62.300 0.001 0.000 0.861 83 V CB 1.827 33.677 31.823 0.044 0.000 0.985 83 V HN 0.426 nan 8.190 nan 0.000 0.436 87 D N 5.754 126.208 120.400 0.090 0.000 2.859 87 D HA 0.557 5.195 4.640 -0.003 0.000 0.223 87 D C -2.250 174.091 176.300 0.068 0.000 1.218 87 D CA -1.507 52.547 54.000 0.090 0.000 0.850 87 D CB 3.198 44.049 40.800 0.084 0.000 1.656 87 D HN 0.208 nan 8.370 nan 0.000 0.484 88 P HA 0.054 nan 4.420 nan 0.000 0.236 88 P C -0.403 176.917 177.300 0.034 0.000 1.177 88 P CA 0.412 63.538 63.100 0.044 0.000 0.773 88 P CB 0.256 31.979 31.700 0.039 0.000 0.878 89 D N -0.039 120.382 120.400 0.035 0.000 2.392 89 D HA 0.145 4.783 4.640 -0.003 0.000 0.228 89 D C 1.207 177.527 176.300 0.033 0.000 1.074 89 D CA -0.611 53.406 54.000 0.027 0.000 0.838 89 D CB 0.816 41.629 40.800 0.020 0.000 1.067 89 D HN -0.232 nan 8.370 nan 0.000 0.511 90 R N 2.174 122.691 120.500 0.029 0.000 2.170 90 R HA -0.135 4.203 4.340 -0.003 0.000 0.242 90 R C 0.551 176.873 176.300 0.037 0.000 1.145 90 R CA 1.158 57.276 56.100 0.030 0.000 0.984 90 R CB 0.193 30.507 30.300 0.023 0.000 0.869 90 R HN 0.509 nan 8.270 nan 0.000 0.455 91 D N -0.182 120.239 120.400 0.034 0.000 2.224 91 D HA -0.080 4.558 4.640 -0.003 0.000 0.205 91 D C 1.331 177.670 176.300 0.066 0.000 0.965 91 D CA 0.794 54.819 54.000 0.042 0.000 0.852 91 D CB -0.131 40.683 40.800 0.024 0.000 0.947 91 D HN 0.173 nan 8.370 nan 0.000 0.494 92 N N 0.093 118.827 118.700 0.057 0.000 2.207 92 N HA -0.062 4.676 4.740 -0.003 0.000 0.182 92 N C 2.015 177.588 175.510 0.106 0.000 1.020 92 N CA 0.328 53.422 53.050 0.073 0.000 0.858 92 N CB -0.131 38.389 38.487 0.056 0.000 0.991 92 N HN 0.037 nan 8.380 nan 0.000 0.427 93 V N 1.475 121.438 119.914 0.081 0.000 2.358 93 V HA -0.171 3.947 4.120 -0.003 0.000 0.246 93 V C 2.370 178.508 176.094 0.073 0.000 1.047 93 V CA 1.558 63.903 62.300 0.076 0.000 1.035 93 V CB -0.400 31.458 31.823 0.058 0.000 0.658 93 V HN 0.242 nan 8.190 nan 0.000 0.452 94 E N -0.243 119.998 120.200 0.068 0.000 2.106 94 E HA -0.231 4.117 4.350 -0.003 0.000 0.192 94 E C 2.239 178.873 176.600 0.057 0.000 0.984 94 E CA 1.418 57.848 56.400 0.049 0.000 0.806 94 E CB -0.450 29.273 29.700 0.039 0.000 0.750 94 E HN 0.699 nan 8.360 nan 0.000 0.458 95 H N -0.332 118.745 119.070 0.012 0.000 2.353 95 H HA -0.060 4.494 4.556 -0.003 0.000 0.300 95 H C 1.721 177.062 175.328 0.021 0.000 1.090 95 H CA 1.772 57.824 56.048 0.007 0.000 1.327 95 H CB -0.028 29.734 29.762 -0.001 0.000 1.383 95 H HN 0.286 nan 8.280 nan 0.000 0.508 96 A N 1.362 124.256 122.820 0.122 0.000 1.902 96 A HA -0.164 4.154 4.320 -0.003 0.000 0.217 96 A C 2.603 180.218 177.584 0.053 0.000 1.181 96 A CA 1.434 53.531 52.037 0.100 0.000 0.623 96 A CB -0.661 18.416 19.000 0.128 0.000 0.818 96 A HN 0.427 nan 8.150 nan 0.000 0.443 97 R N -0.159 120.366 120.500 0.042 0.000 2.083 97 R HA -0.094 4.244 4.340 -0.003 0.000 0.237 97 R C 1.055 177.377 176.300 0.036 0.000 1.137 97 R CA 0.890 57.014 56.100 0.040 0.000 0.951 97 R CB -0.197 30.116 30.300 0.022 0.000 0.851 97 R HN 0.527 nan 8.270 nan 0.000 0.434 101 H N 1.486 120.559 119.070 0.004 0.000 2.299 101 H HA -0.121 4.433 4.556 -0.003 0.000 0.302 101 H C 1.061 176.387 175.328 -0.003 0.000 1.078 101 H CA 2.238 58.284 56.048 -0.003 0.000 1.323 101 H CB 0.428 30.184 29.762 -0.009 0.000 1.381 101 H HN 0.273 nan 8.280 nan 0.000 0.498 102 D N 0.472 120.925 120.400 0.087 0.000 2.123 102 D HA -0.143 4.495 4.640 -0.003 0.000 0.196 102 D C 1.686 177.969 176.300 -0.028 0.000 0.992 102 D CA 1.089 55.107 54.000 0.029 0.000 0.833 102 D CB -0.439 40.392 40.800 0.051 0.000 0.954 102 D HN 0.572 nan 8.370 nan 0.000 0.455 103 N N -0.525 118.176 118.700 0.001 0.000 2.463 103 N HA 0.046 4.784 4.740 -0.003 0.000 0.181 103 N C 1.341 176.821 175.510 -0.050 0.000 1.078 103 N CA 0.550 53.599 53.050 -0.002 0.000 0.902 103 N CB 0.989 39.507 38.487 0.052 0.000 0.970 103 N HN 0.213 nan 8.380 nan 0.000 0.451 104 G N 1.503 110.252 108.800 -0.085 0.000 2.253 104 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.251 104 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.251 104 G C 0.768 175.628 174.900 -0.067 0.000 0.998 104 G CA -0.007 45.030 45.100 -0.106 0.000 0.621 104 G HN 0.273 nan 8.290 nan 0.000 0.524 105 L N 0.412 121.604 121.223 -0.052 0.000 2.633 105 L HA 0.140 4.478 4.340 -0.003 0.000 0.235 105 L C 2.478 179.338 176.870 -0.017 0.000 1.163 105 L CA 0.534 55.347 54.840 -0.046 0.000 0.859 105 L CB -0.339 41.671 42.059 -0.082 0.000 0.973 105 L HN 0.357 nan 8.230 nan 0.000 0.451 106 I N 1.076 121.645 120.570 -0.000 0.000 2.756 106 I HA -0.240 3.928 4.170 -0.003 0.000 0.262 106 I C 1.969 178.097 176.117 0.018 0.000 1.225 106 I CA 1.164 62.481 61.300 0.028 0.000 1.472 106 I CB -0.286 37.755 38.000 0.068 0.000 1.094 106 I HN 0.357 nan 8.210 nan 0.000 0.454 107 D N -0.227 120.172 120.400 -0.000 0.000 2.371 107 D HA -0.207 4.431 4.640 -0.003 0.000 0.221 107 D C 2.012 178.312 176.300 -0.001 0.000 0.986 107 D CA 0.776 54.775 54.000 -0.002 0.000 0.899 107 D CB -0.377 40.415 40.800 -0.013 0.000 0.902 107 D HN 0.388 nan 8.370 nan 0.000 0.530 108 R N -0.394 120.106 120.500 -0.000 0.000 2.531 108 R HA 0.292 4.630 4.340 -0.003 0.000 0.316 108 R C -1.001 175.304 176.300 0.008 0.000 0.955 108 R CA -0.063 56.036 56.100 -0.001 0.000 1.120 108 R CB 1.074 31.368 30.300 -0.010 0.000 1.361 108 R HN -0.046 nan 8.270 nan 0.000 0.534 109 V N 0.987 120.911 119.914 0.017 0.000 2.588 109 V HA 0.297 4.415 4.120 -0.003 0.000 0.304 109 V C -0.768 175.344 176.094 0.031 0.000 1.042 109 V CA -0.906 61.411 62.300 0.028 0.000 0.877 109 V CB 1.801 33.649 31.823 0.041 0.000 0.996 109 V HN 0.110 nan 8.190 nan 0.000 0.425 110 E N 4.804 125.023 120.200 0.030 0.000 2.113 110 E HA 0.611 4.959 4.350 -0.003 0.000 0.273 110 E C -1.593 175.031 176.600 0.039 0.000 0.924 110 E CA -0.520 55.898 56.400 0.030 0.000 0.764 110 E CB 1.187 30.901 29.700 0.022 0.000 1.104 110 E HN 0.623 nan 8.360 nan 0.000 0.406 111 L N 4.068 125.316 121.223 0.041 0.000 2.329 111 L HA 0.458 4.796 4.340 -0.003 0.000 0.279 111 L C -0.255 176.640 176.870 0.042 0.000 1.014 111 L CA -0.703 54.166 54.840 0.049 0.000 0.814 111 L CB 1.793 43.884 42.059 0.054 0.000 1.257 111 L HN 0.518 nan 8.230 nan 0.000 0.424 112 Q N 2.472 122.300 119.800 0.046 0.000 2.331 112 Q HA 0.461 4.799 4.340 -0.003 0.000 0.272 112 Q C -1.332 174.695 176.000 0.045 0.000 1.062 112 Q CA -0.834 54.993 55.803 0.040 0.000 0.806 112 Q CB 3.432 32.192 28.738 0.036 0.000 1.312 112 Q HN 0.323 nan 8.270 nan 0.000 0.431 113 V N 1.889 121.826 119.914 0.039 0.000 2.432 113 V HA 0.769 4.887 4.120 -0.003 0.000 0.271 113 V C 0.513 176.629 176.094 0.037 0.000 1.046 113 V CA 0.370 62.694 62.300 0.039 0.000 0.945 113 V CB 0.617 32.459 31.823 0.032 0.000 0.992 113 V HN 0.970 nan 8.190 nan 0.000 0.471 114 G N 3.994 112.821 108.800 0.044 0.000 2.325 114 G HA2 0.264 4.222 3.960 -0.003 0.000 0.295 114 G HA3 0.264 4.222 3.960 -0.003 0.000 0.295 114 G C -1.578 173.354 174.900 0.053 0.000 1.274 114 G CA -0.762 44.363 45.100 0.041 0.000 0.857 114 G HN 0.570 nan 8.290 nan 0.000 0.499 115 D N 0.590 121.019 120.400 0.049 0.000 2.338 115 D HA 0.476 5.114 4.640 -0.003 0.000 0.255 115 D C -0.984 175.359 176.300 0.072 0.000 1.237 115 D CA -1.567 52.470 54.000 0.062 0.000 0.883 115 D CB 1.692 42.521 40.800 0.048 0.000 1.087 115 D HN -0.031 nan 8.370 nan 0.000 0.485 116 P HA -0.164 nan 4.420 nan 0.000 0.214 116 P C 1.381 178.698 177.300 0.028 0.000 1.163 116 P CA 1.136 64.306 63.100 0.118 0.000 0.889 116 P CB 0.184 32.045 31.700 0.269 0.000 0.790 117 L N -1.801 119.413 121.223 -0.014 0.000 2.179 117 L HA 0.036 4.374 4.340 -0.003 0.000 0.208 117 L C 2.624 179.465 176.870 -0.049 0.000 1.096 117 L CA 1.317 56.092 54.840 -0.108 0.000 0.779 117 L CB -1.435 40.510 42.059 -0.190 0.000 0.922 117 L HN 0.074 nan 8.230 nan 0.000 0.443 118 G N 0.635 109.429 108.800 -0.010 0.000 2.418 118 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.217 118 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.217 118 G C 1.579 176.478 174.900 -0.003 0.000 1.158 118 G CA 0.643 45.741 45.100 -0.003 0.000 0.771 118 G HN 0.255 nan 8.290 nan 0.000 0.545 119 I N 1.087 121.660 120.570 0.005 0.000 2.277 119 I HA -0.039 4.129 4.170 -0.003 0.000 0.243 119 I C 3.274 179.390 176.117 -0.002 0.000 1.094 119 I CA 0.785 62.089 61.300 0.007 0.000 1.393 119 I CB -0.268 37.744 38.000 0.020 0.000 1.078 119 I HN 0.228 nan 8.210 nan 0.000 0.417 120 A N 1.046 123.860 122.820 -0.010 0.000 1.978 120 A HA -0.172 4.146 4.320 -0.003 0.000 0.220 120 A C 2.448 180.016 177.584 -0.028 0.000 1.170 120 A CA 1.813 53.837 52.037 -0.021 0.000 0.636 120 A CB -0.715 18.259 19.000 -0.043 0.000 0.810 120 A HN 0.441 nan 8.150 nan 0.000 0.448 121 A N -0.766 122.034 122.820 -0.033 0.000 2.172 121 A HA 0.213 4.531 4.320 -0.003 0.000 0.216 121 A C 2.076 179.650 177.584 -0.017 0.000 1.154 121 A CA 1.452 53.471 52.037 -0.030 0.000 0.701 121 A CB -0.877 18.103 19.000 -0.033 0.000 0.789 121 A HN 0.710 nan 8.150 nan 0.000 0.465 122 G N -1.540 107.253 108.800 -0.012 0.000 2.777 122 G HA2 0.127 4.085 3.960 -0.003 0.000 0.211 122 G HA3 0.127 4.085 3.960 -0.003 0.000 0.211 122 G C 0.727 175.623 174.900 -0.007 0.000 1.149 122 G CA -0.143 44.953 45.100 -0.007 0.000 0.785 122 G HN 0.437 nan 8.290 nan 0.000 0.536 123 Q N 0.315 120.109 119.800 -0.009 0.000 2.312 123 Q HA 0.454 4.792 4.340 -0.003 0.000 0.236 123 Q C -0.134 175.860 176.000 -0.010 0.000 0.965 123 Q CA 0.103 55.900 55.803 -0.009 0.000 0.894 123 Q CB 1.202 29.934 28.738 -0.011 0.000 1.225 123 Q HN 0.125 nan 8.270 nan 0.000 0.478 124 R N 0.871 121.365 120.500 -0.010 0.000 2.795 124 R HA 0.244 4.582 4.340 -0.003 0.000 0.275 124 R C -0.658 175.634 176.300 -0.013 0.000 0.981 124 R CA -0.743 55.350 56.100 -0.011 0.000 0.917 124 R CB 0.834 31.128 30.300 -0.009 0.000 1.202 124 R HN 0.611 nan 8.270 nan 0.000 0.469 125 D N 1.067 121.459 120.400 -0.015 0.000 2.689 125 D HA -0.185 4.453 4.640 -0.003 0.000 0.237 125 D C -0.144 176.144 176.300 -0.020 0.000 1.148 125 D CA 0.830 54.819 54.000 -0.018 0.000 0.656 125 D CB -0.906 39.883 40.800 -0.018 0.000 1.050 125 D HN 0.428 nan 8.370 nan 0.000 0.426 126 I N 0.759 121.318 120.570 -0.018 0.000 2.598 126 I HA -0.066 4.102 4.170 -0.003 0.000 0.284 126 I C 1.669 177.773 176.117 -0.022 0.000 1.140 126 I CA 0.179 61.466 61.300 -0.021 0.000 1.420 126 I CB 0.563 38.554 38.000 -0.015 0.000 1.387 126 I HN -0.120 nan 8.210 nan 0.000 0.553 127 D N 6.139 126.521 120.400 -0.030 0.000 2.262 127 D HA 0.241 4.879 4.640 -0.003 0.000 0.212 127 D C 0.428 176.719 176.300 -0.015 0.000 0.964 127 D CA 1.227 55.213 54.000 -0.024 0.000 0.875 127 D CB 0.734 41.520 40.800 -0.024 0.000 0.996 127 D HN 0.345 nan 8.370 nan 0.000 0.497 128 I N 1.326 121.867 120.570 -0.048 0.000 2.534 128 I HA 0.205 4.373 4.170 -0.003 0.000 0.288 128 I C -1.318 174.762 176.117 -0.062 0.000 1.077 128 I CA -0.901 60.368 61.300 -0.052 0.000 1.051 128 I CB 2.870 40.786 38.000 -0.141 0.000 1.234 128 I HN -0.231 nan 8.210 nan 0.000 0.425 129 L N 7.207 128.441 121.223 0.018 0.000 2.298 129 L HA 0.540 4.878 4.340 -0.003 0.000 0.284 129 L C -0.945 175.992 176.870 0.113 0.000 1.013 129 L CA -0.043 54.821 54.840 0.041 0.000 0.824 129 L CB 1.089 43.165 42.059 0.029 0.000 1.221 129 L HN 0.430 nan 8.230 nan 0.000 0.418 133 C N 2.143 121.429 119.300 -0.023 0.000 2.449 133 C HA -0.025 4.433 4.460 -0.003 0.000 0.283 133 C C 1.900 176.877 174.990 -0.022 0.000 1.453 133 C CA 0.278 59.292 59.018 -0.006 0.000 1.779 133 C CB -0.627 27.136 27.740 0.038 0.000 1.779 133 C HN 0.555 nan 8.230 nan 0.000 0.546 134 D N 0.423 120.799 120.400 -0.040 0.000 2.183 134 D HA -0.047 4.591 4.640 -0.003 0.000 0.203 134 D C 2.069 178.295 176.300 -0.123 0.000 0.969 134 D CA 1.032 54.996 54.000 -0.060 0.000 0.842 134 D CB 0.047 40.816 40.800 -0.051 0.000 0.957 134 D HN 0.324 nan 8.370 nan 0.000 0.484 135 V N -0.600 119.185 119.914 -0.214 0.000 3.263 135 V HA 0.132 4.250 4.120 -0.003 0.000 0.248 135 V C -0.005 175.716 176.094 -0.622 0.000 1.145 135 V CA 0.451 62.472 62.300 -0.465 0.000 1.107 135 V CB 0.243 31.654 31.823 -0.687 0.000 0.797 135 V HN -0.095 nan 8.190 nan 0.000 0.467 136 F N 0.131 120.029 119.950 -0.086 0.000 2.576 136 F HA 0.506 5.032 4.527 -0.003 0.000 0.313 136 F C 0.008 175.703 175.800 -0.175 0.000 1.078 136 F CA -1.562 56.362 58.000 -0.128 0.000 0.921 136 F CB 1.019 39.923 39.000 -0.160 0.000 1.232 136 F HN -0.187 nan 8.300 nan 0.000 0.459 137 N N 1.041 119.772 118.700 0.051 0.000 2.415 137 N HA 0.188 4.926 4.740 -0.003 0.000 0.246 137 N C 1.089 176.437 175.510 -0.270 0.000 1.078 137 N CA 0.253 53.253 53.050 -0.084 0.000 0.942 137 N CB 1.314 39.770 38.487 -0.052 0.000 1.140 137 N HN 0.765 nan 8.380 nan 0.000 0.501 138 G N 3.164 111.630 108.800 -0.555 0.000 2.513 138 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.219 138 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.219 138 G C 1.330 175.662 174.900 -0.946 0.000 1.160 138 G CA 1.103 45.321 45.100 -1.469 0.000 0.767 138 G HN 0.709 nan 8.290 nan 0.000 0.571 139 A N 0.859 123.423 122.820 -0.426 0.000 1.908 139 A HA 0.031 4.349 4.320 -0.003 0.000 0.218 139 A C 2.230 179.648 177.584 -0.278 0.000 1.181 139 A CA 2.580 54.353 52.037 -0.440 0.000 0.627 139 A CB -1.204 17.433 19.000 -0.607 0.000 0.818 139 A HN 0.547 nan 8.150 nan 0.000 0.445 140 D N -0.993 119.270 120.400 -0.228 0.000 2.117 140 D HA 0.042 4.680 4.640 -0.003 0.000 0.198 140 D C 1.930 178.128 176.300 -0.170 0.000 0.982 140 D CA 1.570 55.479 54.000 -0.151 0.000 0.828 140 D CB -0.695 40.042 40.800 -0.105 0.000 0.967 140 D HN 0.215 nan 8.370 nan 0.000 0.464 141 V N -0.029 119.731 119.914 -0.257 0.000 2.343 141 V HA -0.126 3.992 4.120 -0.003 0.000 0.247 141 V C 2.662 178.641 176.094 -0.192 0.000 1.051 141 V CA 1.454 63.580 62.300 -0.290 0.000 1.036 141 V CB -0.269 31.296 31.823 -0.429 0.000 0.654 141 V HN 0.483 nan 8.190 nan 0.000 0.451 142 L N 0.461 121.588 121.223 -0.160 0.000 2.156 142 L HA -0.090 4.248 4.340 -0.003 0.000 0.208 142 L C 2.616 179.494 176.870 0.013 0.000 1.095 142 L CA 2.157 56.978 54.840 -0.030 0.000 0.770 142 L CB -0.650 41.450 42.059 0.068 0.000 0.914 142 L HN 0.398 nan 8.230 nan 0.000 0.439 143 E N -0.138 120.052 120.200 -0.016 0.000 2.077 143 E HA -0.125 4.223 4.350 -0.003 0.000 0.193 143 E C 1.461 178.059 176.600 -0.002 0.000 0.989 143 E CA 0.744 57.150 56.400 0.009 0.000 0.800 143 E CB -0.060 29.632 29.700 -0.012 0.000 0.746 143 E HN 0.534 nan 8.360 nan 0.000 0.452 147 R N -0.186 120.334 120.500 0.035 0.000 2.241 147 R HA 0.189 4.527 4.340 -0.003 0.000 0.224 147 R C 1.499 177.803 176.300 0.006 0.000 1.101 147 R CA 1.433 57.542 56.100 0.016 0.000 0.995 147 R CB -2.236 28.071 30.300 0.010 0.000 0.870 147 R HN 0.482 nan 8.270 nan 0.000 0.463 148 C N 0.381 119.685 119.300 0.007 0.000 2.799 148 C HA 0.493 4.951 4.460 -0.003 0.000 0.267 148 C C 0.938 175.927 174.990 -0.001 0.000 1.257 148 C CA -0.810 58.207 59.018 -0.002 0.000 1.702 148 C CB -1.055 26.680 27.740 -0.008 0.000 1.934 148 C HN 0.499 nan 8.230 nan 0.000 0.594 149 L N 1.466 122.695 121.223 0.010 0.000 2.371 149 L HA 0.488 4.826 4.340 -0.003 0.000 0.272 149 L C 0.717 177.575 176.870 -0.021 0.000 1.124 149 L CA -0.141 54.702 54.840 0.006 0.000 0.816 149 L CB 0.391 42.472 42.059 0.038 0.000 1.129 149 L HN 0.174 nan 8.230 nan 0.000 0.448 150 A N 3.114 125.915 122.820 -0.032 0.000 2.272 150 A HA 0.254 4.572 4.320 -0.003 0.000 0.275 150 A C 0.025 177.561 177.584 -0.079 0.000 1.096 150 A CA -0.507 51.502 52.037 -0.046 0.000 0.822 150 A CB 0.359 19.336 19.000 -0.038 0.000 1.088 150 A HN 0.767 nan 8.150 nan 0.000 0.495 151 K N 0.499 120.851 120.400 -0.080 0.000 2.489 151 K HA -0.039 4.279 4.320 -0.003 0.000 0.278 151 K C -0.036 176.471 176.600 -0.155 0.000 1.000 151 K CA 1.093 57.312 56.287 -0.114 0.000 1.012 151 K CB -0.439 32.014 32.500 -0.079 0.000 0.903 151 K HN 0.768 nan 8.250 nan 0.000 0.485 152 N N 0.772 119.306 118.700 -0.277 0.000 2.725 152 N HA -0.264 4.474 4.740 -0.003 0.000 0.249 152 N C -0.766 174.511 175.510 -0.389 0.000 1.103 152 N CA 0.227 52.985 53.050 -0.488 0.000 0.707 152 N CB -0.900 37.434 38.487 -0.254 0.000 1.043 152 N HN 0.700 nan 8.380 nan 0.000 0.553 153 A N 0.180 122.847 122.820 -0.254 0.000 2.466 153 A HA 0.436 4.754 4.320 -0.003 0.000 0.238 153 A C 0.221 177.779 177.584 -0.043 0.000 1.074 153 A CA 0.104 52.084 52.037 -0.095 0.000 0.774 153 A CB 0.448 19.431 19.000 -0.029 0.000 1.015 153 A HN 0.301 nan 8.150 nan 0.000 0.498 154 L N 2.161 123.429 121.223 0.076 0.000 2.325 154 L HA 0.528 4.866 4.340 -0.003 0.000 0.281 154 L C -0.771 176.204 176.870 0.175 0.000 1.004 154 L CA -0.140 54.804 54.840 0.175 0.000 0.823 154 L CB 1.095 43.275 42.059 0.201 0.000 1.236 154 L HN 0.595 nan 8.230 nan 0.000 0.415 155 L N 6.547 127.901 121.223 0.218 0.000 2.276 155 L HA 0.457 4.795 4.340 -0.003 0.000 0.286 155 L C -0.511 176.455 176.870 0.160 0.000 1.061 155 L CA -0.240 54.702 54.840 0.169 0.000 0.807 155 L CB 1.016 43.161 42.059 0.144 0.000 1.177 155 L HN 0.562 nan 8.230 nan 0.000 0.429 156 I N 3.486 124.143 120.570 0.145 0.000 2.420 156 I HA 0.452 4.620 4.170 -0.003 0.000 0.282 156 I C -0.135 175.963 176.117 -0.032 0.000 1.019 156 I CA -0.268 61.121 61.300 0.148 0.000 1.130 156 I CB 1.757 39.958 38.000 0.334 0.000 1.262 156 I HN 0.622 nan 8.210 nan 0.000 0.454 157 A N 6.962 129.772 122.820 -0.016 0.000 2.291 157 A HA 0.725 5.043 4.320 -0.003 0.000 0.311 157 A C -0.218 177.325 177.584 -0.069 0.000 1.224 157 A CA -0.578 51.405 52.037 -0.089 0.000 0.821 157 A CB 1.031 20.092 19.000 0.102 0.000 1.172 157 A HN 0.551 nan 8.150 nan 0.000 0.494 158 V N 0.900 120.711 119.914 -0.171 0.000 3.170 158 V HA 0.502 4.620 4.120 -0.003 0.000 0.309 158 V C 0.405 176.493 176.094 -0.009 0.000 1.071 158 V CA -0.659 61.614 62.300 -0.045 0.000 1.063 158 V CB 0.616 32.456 31.823 0.028 0.000 1.123 158 V HN 0.915 nan 8.190 nan 0.000 0.464 159 N N 0.134 118.847 118.700 0.022 0.000 2.740 159 N HA -0.199 4.539 4.740 -0.003 0.000 0.248 159 N C 0.807 176.335 175.510 0.031 0.000 1.062 159 N CA 1.101 54.166 53.050 0.025 0.000 0.704 159 N CB -1.336 37.163 38.487 0.020 0.000 0.968 159 N HN 1.249 nan 8.380 nan 0.000 0.547 160 A N -0.755 122.086 122.820 0.035 0.000 2.067 160 A HA 0.167 4.485 4.320 -0.003 0.000 0.217 160 A C 2.072 179.681 177.584 0.041 0.000 1.156 160 A CA 0.801 52.867 52.037 0.048 0.000 0.683 160 A CB 0.150 19.174 19.000 0.041 0.000 0.808 160 A HN 0.348 nan 8.150 nan 0.000 0.455 161 L N -1.561 119.680 121.223 0.030 0.000 2.609 161 L HA 0.249 4.587 4.340 -0.003 0.000 0.230 161 L C 0.912 177.798 176.870 0.027 0.000 1.064 161 L CA 0.043 54.899 54.840 0.027 0.000 0.873 161 L CB 0.238 42.308 42.059 0.018 0.000 1.139 161 L HN 0.490 nan 8.230 nan 0.000 0.490 162 R N -0.903 119.612 120.500 0.024 0.000 2.710 162 R HA 0.698 5.036 4.340 -0.003 0.000 0.270 162 R C -0.487 175.824 176.300 0.018 0.000 1.021 162 R CA -0.768 55.344 56.100 0.020 0.000 0.889 162 R CB 0.968 31.278 30.300 0.016 0.000 1.243 162 R HN -0.190 nan 8.270 nan 0.000 0.464 163 R N 0.735 121.243 120.500 0.013 0.000 2.590 163 R HA 0.437 4.775 4.340 -0.003 0.000 0.274 163 R C 0.610 176.916 176.300 0.010 0.000 1.061 163 R CA 0.402 56.507 56.100 0.008 0.000 1.081 163 R CB -0.355 29.946 30.300 0.002 0.000 0.984 163 R HN 0.832 nan 8.270 nan 0.000 0.448 179 R N -0.940 119.645 120.500 0.141 0.000 2.747 179 R HA 0.711 5.049 4.340 -0.003 0.000 0.272 179 R C 0.449 176.895 176.300 0.243 0.000 1.032 179 R CA 0.236 56.424 56.100 0.147 0.000 0.896 179 R CB 1.039 31.394 30.300 0.093 0.000 1.253 179 R HN 0.701 nan 8.270 nan 0.000 0.461 180 E N 0.388 120.693 120.200 0.175 0.000 2.118 180 E HA -0.135 4.213 4.350 -0.003 0.000 0.195 180 E C 1.074 177.849 176.600 0.292 0.000 0.992 180 E CA 1.864 58.383 56.400 0.197 0.000 0.804 180 E CB -0.212 29.545 29.700 0.094 0.000 0.741 180 E HN 0.494 nan 8.360 nan 0.000 0.458 181 F N 1.135 121.134 119.950 0.082 0.000 2.269 181 F HA -0.148 4.377 4.527 -0.004 0.000 0.301 181 F C 1.542 177.382 175.800 0.067 0.000 1.082 181 F CA 1.120 59.154 58.000 0.056 0.000 1.360 181 F CB -0.224 38.774 39.000 -0.003 0.000 1.041 181 F HN 0.050 nan 8.300 nan 0.000 0.512 182 N N -0.312 118.402 118.700 0.022 0.000 2.120 182 N HA -0.187 4.551 4.740 -0.003 0.000 0.188 182 N C 1.902 177.261 175.510 -0.252 0.000 1.024 182 N CA 1.613 54.553 53.050 -0.184 0.000 0.852 182 N CB -0.852 37.535 38.487 -0.167 0.000 1.003 182 N HN 0.468 nan 8.380 nan 0.000 0.424 183 H N -0.823 118.218 119.070 -0.048 0.000 2.389 183 H HA -0.084 4.470 4.556 -0.003 0.000 0.299 183 H C 1.877 177.183 175.328 -0.036 0.000 1.081 183 H CA 1.343 57.372 56.048 -0.032 0.000 1.345 183 H CB -0.122 29.645 29.762 0.008 0.000 1.393 183 H HN 0.440 nan 8.280 nan 0.000 0.520 184 H N 0.690 119.761 119.070 0.002 0.000 2.276 184 H HA -0.095 4.459 4.556 -0.004 0.000 0.301 184 H C 2.213 177.439 175.328 -0.170 0.000 1.073 184 H CA 1.290 57.314 56.048 -0.040 0.000 1.311 184 H CB -0.194 29.600 29.762 0.053 0.000 1.379 184 H HN 0.117 nan 8.280 nan 0.000 0.494 185 L N 0.012 121.031 121.223 -0.341 0.000 2.201 185 L HA -0.045 4.293 4.340 -0.003 0.000 0.212 185 L C 2.121 178.781 176.870 -0.350 0.000 1.105 185 L CA 1.484 56.026 54.840 -0.495 0.000 0.775 185 L CB -0.534 41.000 42.059 -0.876 0.000 0.913 185 L HN 0.236 nan 8.230 nan 0.000 0.440 186 S N -0.837 114.682 115.700 -0.302 0.000 2.453 186 S HA -0.026 4.442 4.470 -0.003 0.000 0.231 186 S C 1.754 176.246 174.600 -0.179 0.000 1.005 186 S CA 0.669 58.725 58.200 -0.239 0.000 0.949 186 S CB -0.188 62.864 63.200 -0.247 0.000 0.774 186 S HN 0.421 nan 8.310 nan 0.000 0.510 187 R N 0.656 121.045 120.500 -0.185 0.000 2.359 187 R HA 0.236 4.574 4.340 -0.003 0.000 0.231 187 R C -0.049 176.163 176.300 -0.145 0.000 0.913 187 R CA -0.014 56.001 56.100 -0.141 0.000 1.075 187 R CB 0.355 30.582 30.300 -0.121 0.000 1.087 187 R HN 0.086 nan 8.270 nan 0.000 0.515 188 R N 0.433 120.840 120.500 -0.155 0.000 2.230 188 R HA 0.174 4.512 4.340 -0.003 0.000 0.337 188 R C 1.175 177.501 176.300 0.043 0.000 1.063 188 R CA -0.079 55.980 56.100 -0.069 0.000 0.935 188 R CB 0.965 31.216 30.300 -0.082 0.000 1.121 188 R HN 0.143 nan 8.270 nan 0.000 0.486 189 R N 2.226 122.745 120.500 0.031 0.000 2.293 189 R HA -0.113 4.225 4.340 -0.003 0.000 0.219 189 R C 0.929 177.271 176.300 0.070 0.000 1.091 189 R CA 1.839 57.967 56.100 0.047 0.000 1.004 189 R CB -0.830 29.486 30.300 0.026 0.000 0.865 189 R HN 0.691 nan 8.270 nan 0.000 0.469 190 D N -2.066 118.392 120.400 0.097 0.000 2.340 190 D HA 0.101 4.739 4.640 -0.003 0.000 0.220 190 D C -0.447 175.771 176.300 -0.137 0.000 1.039 190 D CA -0.128 53.878 54.000 0.010 0.000 0.866 190 D CB -0.129 40.676 40.800 0.008 0.000 0.913 190 D HN 0.403 nan 8.370 nan 0.000 0.523 191 F N -0.112 119.858 119.950 0.033 0.000 2.576 191 F HA 0.442 4.968 4.527 -0.002 0.000 0.313 191 F C -0.847 175.028 175.800 0.125 0.000 1.078 191 F CA -1.579 56.463 58.000 0.070 0.000 0.921 191 F CB 1.991 41.001 39.000 0.016 0.000 1.232 191 F HN -0.281 nan 8.300 nan 0.000 0.459 192 F N 2.017 122.121 119.950 0.257 0.000 2.411 192 F HA 0.600 5.126 4.527 -0.002 0.000 0.352 192 F C -0.167 175.738 175.800 0.175 0.000 1.123 192 F CA -0.191 57.913 58.000 0.173 0.000 1.044 192 F CB 1.084 40.172 39.000 0.147 0.000 1.135 192 F HN 0.393 nan 8.300 nan 0.000 0.461 193 T N 4.374 118.661 114.554 -0.445 0.000 2.893 193 T HA 0.632 4.980 4.350 -0.003 0.000 0.291 193 T C -1.054 173.399 174.700 -0.412 0.000 1.028 193 T CA -0.274 61.658 62.100 -0.280 0.000 0.995 193 T CB 1.595 70.333 68.868 -0.217 0.000 1.051 193 T HN 0.788 nan 8.240 nan 0.000 0.470 194 T N 3.170 117.618 114.554 -0.177 0.000 2.894 194 T HA 0.654 5.002 4.350 -0.003 0.000 0.309 194 T C -1.523 173.139 174.700 -0.063 0.000 1.208 194 T CA -0.561 61.463 62.100 -0.126 0.000 1.016 194 T CB 0.822 69.667 68.868 -0.038 0.000 1.192 194 T HN 0.571 nan 8.240 nan 0.000 0.491 195 I N 3.407 123.941 120.570 -0.061 0.000 2.389 195 I HA 0.458 4.627 4.170 -0.003 0.000 0.288 195 I C -0.368 175.741 176.117 -0.013 0.000 0.999 195 I CA -0.989 60.288 61.300 -0.037 0.000 1.129 195 I CB 1.982 39.949 38.000 -0.055 0.000 1.288 195 I HN 0.281 nan 8.210 nan 0.000 0.444 196 V N 8.694 128.611 119.914 0.006 0.000 2.406 196 V HA 0.236 4.354 4.120 -0.003 0.000 0.272 196 V C -1.802 174.298 176.094 0.011 0.000 1.043 196 V CA -1.370 60.938 62.300 0.014 0.000 0.915 196 V CB 1.175 33.014 31.823 0.027 0.000 0.988 196 V HN 0.583 nan 8.190 nan 0.000 0.466 197 P HA 0.137 nan 4.420 nan 0.000 0.228 197 P C -0.342 176.965 177.300 0.011 0.000 1.748 197 P CA 0.094 63.199 63.100 0.009 0.000 0.909 197 P CB -0.014 31.691 31.700 0.008 0.000 1.882 198 V N 0.353 120.273 119.914 0.010 0.000 2.439 198 V HA 0.556 4.674 4.120 -0.003 0.000 0.282 198 V C 1.478 177.575 176.094 0.005 0.000 1.039 198 V CA 0.679 62.981 62.300 0.005 0.000 0.913 198 V CB 0.562 32.384 31.823 -0.001 0.000 0.983 198 V HN 0.642 nan 8.190 nan 0.000 0.460 199 G N 5.150 113.952 108.800 0.002 0.000 2.629 199 G HA2 -0.329 3.629 3.960 -0.003 0.000 0.313 199 G HA3 -0.329 3.629 3.960 -0.003 0.000 0.313 199 G C 0.592 175.500 174.900 0.013 0.000 1.217 199 G CA 0.694 45.797 45.100 0.006 0.000 0.994 199 G HN 0.685 nan 8.290 nan 0.000 0.549 200 N N 3.248 121.959 118.700 0.019 0.000 2.314 200 N HA 0.431 5.169 4.740 -0.003 0.000 0.200 200 N C 0.907 176.430 175.510 0.021 0.000 1.135 200 N CA 1.607 54.669 53.050 0.021 0.000 0.835 200 N CB 0.223 38.724 38.487 0.025 0.000 0.989 200 N HN 1.981 nan 8.380 nan 0.000 0.478 201 G N -0.303 108.509 108.800 0.020 0.000 3.055 201 G HA2 -0.130 3.828 3.960 -0.003 0.000 0.686 201 G HA3 -0.130 3.828 3.960 -0.003 0.000 0.686 201 G C -1.147 173.767 174.900 0.024 0.000 1.087 201 G CA -0.837 44.273 45.100 0.018 0.000 0.779 201 G HN 0.022 nan 8.290 nan 0.000 0.599 202 V N 3.509 123.437 119.914 0.024 0.000 2.443 202 V HA 0.618 4.736 4.120 -0.003 0.000 0.293 202 V C 0.241 176.353 176.094 0.029 0.000 1.021 202 V CA -0.864 61.457 62.300 0.034 0.000 0.848 202 V CB 1.511 33.364 31.823 0.050 0.000 0.998 202 V HN 1.074 nan 8.190 nan 0.000 0.424 203 L N 6.920 128.160 121.223 0.029 0.000 2.290 203 L HA 0.593 4.931 4.340 -0.003 0.000 0.284 203 L C -0.674 176.221 176.870 0.043 0.000 1.078 203 L CA 0.314 55.160 54.840 0.010 0.000 0.815 203 L CB 0.788 42.846 42.059 -0.003 0.000 1.162 203 L HN 0.549 nan 8.230 nan 0.000 0.435 204 L N 5.530 126.780 121.223 0.044 0.000 2.325 204 L HA 0.698 5.036 4.340 -0.003 0.000 0.281 204 L C 0.260 177.201 176.870 0.119 0.000 1.004 204 L CA -0.548 54.355 54.840 0.105 0.000 0.823 204 L CB 1.719 43.853 42.059 0.126 0.000 1.236 204 L HN 0.779 nan 8.230 nan 0.000 0.415 205 G N 1.773 110.679 108.800 0.177 0.000 2.626 205 G HA2 0.414 4.372 3.960 -0.003 0.000 0.304 205 G HA3 0.414 4.372 3.960 -0.003 0.000 0.304 205 G C -1.944 173.250 174.900 0.489 0.000 1.385 205 G CA -0.314 44.952 45.100 0.275 0.000 0.957 205 G HN 0.420 nan 8.290 nan 0.000 0.504 206 Y N 3.052 123.580 120.300 0.380 0.000 2.335 206 Y HA 0.520 5.065 4.550 -0.007 0.000 0.339 206 Y C 0.808 176.763 175.900 0.092 0.000 0.987 206 Y CA -1.100 57.147 58.100 0.245 0.000 1.140 206 Y CB 1.061 39.636 38.460 0.192 0.000 1.173 206 Y HN 0.520 nan 8.280 nan 0.000 0.486 207 R N 6.465 126.616 120.500 -0.581 0.000 2.343 207 R HA 0.146 4.484 4.340 -0.003 0.000 0.326 207 R C 0.447 176.291 176.300 -0.760 0.000 1.055 207 R CA 0.162 55.679 56.100 -0.972 0.000 0.961 207 R CB 0.208 30.043 30.300 -0.776 0.000 0.978 207 R HN 1.028 nan 8.270 nan 0.000 0.443 208 L N 2.360 123.308 121.223 -0.460 0.000 2.456 208 L HA -0.069 4.269 4.340 -0.003 0.000 0.224 208 L C 0.840 177.611 176.870 -0.165 0.000 1.148 208 L CA 0.648 55.391 54.840 -0.161 0.000 0.825 208 L CB -0.378 41.661 42.059 -0.032 0.000 0.937 208 L HN 0.652 nan 8.230 nan 0.000 0.450 209 S N 0.000 115.548 115.700 -0.254 0.000 2.498 209 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 209 S CA 0.000 58.097 58.200 -0.171 0.000 1.107 209 S CB 0.000 63.123 63.200 -0.128 0.000 0.593 209 S HN 0.000 nan 8.310 nan 0.000 0.517