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 2ak1_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVITQDELS NPVTSGESVS IScRSSKDGR TYLNWFLQRP GQSPQLLIYL DATA SEQUENCE MSTRASGVSD RFSGSGSGTD FTLEISRVKA EDVGVYYcQQ FVEYPFTFGS DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.250 176.300 -0.084 0.000 2.045 1 D CA 0.000 53.928 54.000 -0.121 0.000 0.868 1 D CB 0.000 40.717 40.800 -0.139 0.000 0.688 2 I N 2.489 123.002 120.570 -0.095 0.000 2.517 2 I HA 0.108 4.280 4.170 0.003 0.000 0.285 2 I C 0.042 176.146 176.117 -0.022 0.000 1.106 2 I CA 0.069 61.338 61.300 -0.051 0.000 1.402 2 I CB 0.825 38.793 38.000 -0.054 0.000 1.399 2 I HN -0.294 nan 8.210 nan 0.000 0.535 3 V N 8.195 128.110 119.914 0.002 0.000 2.483 3 V HA 0.456 4.577 4.120 0.003 0.000 0.295 3 V C 0.127 176.247 176.094 0.043 0.000 1.035 3 V CA -0.535 61.779 62.300 0.023 0.000 0.896 3 V CB 1.900 33.737 31.823 0.025 0.000 0.986 3 V HN 0.451 nan 8.190 nan 0.000 0.447 4 I N 3.158 123.761 120.570 0.056 0.000 2.465 4 I HA 0.463 4.635 4.170 0.003 0.000 0.291 4 I C -0.041 176.129 176.117 0.088 0.000 1.014 4 I CA -0.209 61.134 61.300 0.071 0.000 1.093 4 I CB 2.272 40.304 38.000 0.053 0.000 1.267 4 I HN 0.537 nan 8.210 nan 0.000 0.431 5 T N 5.611 120.223 114.554 0.097 0.000 2.895 5 T HA 0.559 4.911 4.350 0.003 0.000 0.283 5 T C -0.578 174.196 174.700 0.123 0.000 1.014 5 T CA -0.712 61.448 62.100 0.100 0.000 1.037 5 T CB 1.723 70.642 68.868 0.085 0.000 1.006 5 T HN 0.504 nan 8.240 nan 0.000 0.468 6 Q N 1.137 121.010 119.800 0.121 0.000 2.391 6 Q HA 0.304 4.645 4.340 0.003 0.000 0.279 6 Q C -1.669 174.395 176.000 0.107 0.000 1.028 6 Q CA -0.986 54.901 55.803 0.139 0.000 0.836 6 Q CB 2.227 31.064 28.738 0.164 0.000 1.414 6 Q HN 0.579 nan 8.270 nan 0.000 0.397 7 D N 1.636 122.097 120.400 0.102 0.000 2.389 7 D HA -0.044 4.598 4.640 0.003 0.000 0.247 7 D C 0.865 177.205 176.300 0.067 0.000 1.128 7 D CA 0.185 54.230 54.000 0.074 0.000 0.884 7 D CB 0.928 41.767 40.800 0.065 0.000 1.194 7 D HN 0.562 nan 8.370 nan 0.000 0.441 8 E N 1.913 122.145 120.200 0.053 0.000 2.058 8 E HA -0.144 4.208 4.350 0.003 0.000 0.194 8 E C -0.074 176.552 176.600 0.043 0.000 0.997 8 E CA 1.049 57.475 56.400 0.044 0.000 0.801 8 E CB 0.249 29.971 29.700 0.037 0.000 0.746 8 E HN 0.421 nan 8.360 nan 0.000 0.450 9 L N -0.751 120.498 121.223 0.043 0.000 2.303 9 L HA 0.341 4.683 4.340 0.003 0.000 0.256 9 L C -0.465 176.431 176.870 0.044 0.000 1.034 9 L CA -0.959 53.909 54.840 0.047 0.000 0.832 9 L CB 2.177 44.260 42.059 0.040 0.000 1.403 9 L HN -0.033 nan 8.230 nan 0.000 0.419 10 S N -1.103 114.623 115.700 0.044 0.000 2.600 10 S HA 0.544 5.016 4.470 0.003 0.000 0.300 10 S C -0.808 173.812 174.600 0.033 0.000 1.087 10 S CA -1.073 57.145 58.200 0.030 0.000 0.965 10 S CB 1.514 64.723 63.200 0.015 0.000 1.089 10 S HN 0.521 nan 8.310 nan 0.000 0.496 11 N N 2.600 121.313 118.700 0.023 0.000 2.441 11 N HA 0.206 4.947 4.740 0.003 0.000 0.251 11 N C -2.512 173.021 175.510 0.039 0.000 1.242 11 N CA -0.741 52.325 53.050 0.028 0.000 0.898 11 N CB -0.266 38.232 38.487 0.018 0.000 1.100 11 N HN 0.543 nan 8.380 nan 0.000 0.443 12 P HA 0.009 nan 4.420 nan 0.000 0.263 12 P C -0.431 176.901 177.300 0.053 0.000 1.195 12 P CA 0.098 63.248 63.100 0.084 0.000 0.762 12 P CB 0.540 32.319 31.700 0.132 0.000 0.799 13 V N 4.318 124.256 119.914 0.040 0.000 2.472 13 V HA 0.251 4.372 4.120 0.003 0.000 0.290 13 V C 0.817 176.911 176.094 0.001 0.000 1.037 13 V CA -0.262 62.042 62.300 0.007 0.000 0.908 13 V CB 1.571 33.384 31.823 -0.017 0.000 0.985 13 V HN 0.508 nan 8.190 nan 0.000 0.454 14 T N 2.917 117.463 114.554 -0.014 0.000 2.889 14 T HA 0.178 4.530 4.350 0.003 0.000 0.291 14 T C 0.443 175.119 174.700 -0.039 0.000 0.995 14 T CA 0.008 62.091 62.100 -0.029 0.000 1.092 14 T CB 1.235 70.087 68.868 -0.027 0.000 0.954 14 T HN 0.772 nan 8.240 nan 0.000 0.506 15 S N 1.559 117.231 115.700 -0.046 0.000 2.563 15 S HA 0.357 4.829 4.470 0.003 0.000 0.294 15 S C 1.525 176.097 174.600 -0.046 0.000 1.279 15 S CA 0.963 59.135 58.200 -0.046 0.000 1.069 15 S CB -0.592 62.579 63.200 -0.048 0.000 0.828 15 S HN 1.164 nan 8.310 nan 0.000 0.497 16 G N 3.900 112.669 108.800 -0.052 0.000 2.284 16 G HA2 -0.176 3.786 3.960 0.003 0.000 0.216 16 G HA3 -0.176 3.786 3.960 0.003 0.000 0.216 16 G C -0.074 174.791 174.900 -0.058 0.000 1.009 16 G CA 0.095 45.164 45.100 -0.052 0.000 0.625 16 G HN 0.691 nan 8.290 nan 0.000 0.501 17 E N 0.804 120.969 120.200 -0.058 0.000 2.345 17 E HA 0.594 4.946 4.350 0.003 0.000 0.259 17 E C -0.231 176.317 176.600 -0.086 0.000 1.117 17 E CA 0.050 56.412 56.400 -0.062 0.000 0.913 17 E CB 1.071 30.741 29.700 -0.050 0.000 1.057 17 E HN 0.211 nan 8.360 nan 0.000 0.432 18 S N 0.531 116.175 115.700 -0.092 0.000 2.593 18 S HA 0.526 4.998 4.470 0.003 0.000 0.297 18 S C -0.962 173.566 174.600 -0.119 0.000 1.112 18 S CA -0.759 57.367 58.200 -0.123 0.000 1.043 18 S CB 1.875 65.003 63.200 -0.119 0.000 1.054 18 S HN 0.292 nan 8.310 nan 0.000 0.516 19 V N 1.573 121.394 119.914 -0.155 0.000 3.049 19 V HA 0.721 4.843 4.120 0.003 0.000 0.309 19 V C -1.169 174.816 176.094 -0.181 0.000 1.148 19 V CA -0.383 61.830 62.300 -0.145 0.000 0.990 19 V CB 2.521 34.262 31.823 -0.137 0.000 1.039 19 V HN 0.855 nan 8.190 nan 0.000 0.430 20 S N 5.798 121.410 115.700 -0.147 0.000 2.473 20 S HA 0.696 5.168 4.470 0.003 0.000 0.307 20 S C -0.641 173.871 174.600 -0.148 0.000 1.094 20 S CA -0.395 57.709 58.200 -0.159 0.000 1.070 20 S CB 1.231 64.369 63.200 -0.103 0.000 1.019 20 S HN 0.586 nan 8.310 nan 0.000 0.480 21 I N 2.282 122.722 120.570 -0.216 0.000 2.377 21 I HA 0.378 4.550 4.170 0.003 0.000 0.293 21 I C 0.138 176.259 176.117 0.007 0.000 0.987 21 I CA -0.347 60.870 61.300 -0.139 0.000 1.185 21 I CB 1.846 39.691 38.000 -0.258 0.000 1.341 21 I HN 0.449 nan 8.210 nan 0.000 0.455 22 S N 4.207 120.003 115.700 0.161 0.000 2.651 22 S HA 0.587 5.059 4.470 0.003 0.000 0.291 22 S C -0.885 173.970 174.600 0.426 0.000 1.141 22 S CA -0.569 57.800 58.200 0.281 0.000 1.027 22 S CB 1.937 65.235 63.200 0.164 0.000 1.043 22 S HN 0.772 nan 8.310 nan 0.000 0.530 23 c N 3.018 121.885 118.600 0.445 0.000 2.752 23 c HA 0.745 5.316 4.570 0.003 0.000 0.360 23 c C -0.914 173.378 174.090 0.335 0.000 1.081 23 c CA -0.623 55.911 56.329 0.342 0.000 1.272 23 c CB 0.615 43.247 42.510 0.204 0.000 1.754 23 c HN 1.076 nan 8.230 nan 0.000 0.483 24 R N 3.764 124.402 120.500 0.231 0.000 2.599 24 R HA 0.754 5.096 4.340 0.003 0.000 0.295 24 R C -0.759 175.654 176.300 0.188 0.000 0.963 24 R CA 0.014 56.239 56.100 0.208 0.000 0.883 24 R CB 1.961 32.332 30.300 0.119 0.000 1.171 24 R HN 0.829 nan 8.270 nan 0.000 0.450 25 S N 0.932 116.767 115.700 0.226 0.000 2.549 25 S HA 0.192 4.664 4.470 0.003 0.000 0.297 25 S C 0.758 175.422 174.600 0.107 0.000 1.115 25 S CA -0.401 57.902 58.200 0.171 0.000 1.059 25 S CB 1.429 64.773 63.200 0.240 0.000 1.046 25 S HN 0.744 nan 8.310 nan 0.000 0.506 26 S N 2.679 118.421 115.700 0.070 0.000 2.561 26 S HA 0.035 4.507 4.470 0.003 0.000 0.225 26 S C 0.823 175.446 174.600 0.039 0.000 0.977 26 S CA 0.670 58.897 58.200 0.044 0.000 0.926 26 S CB -0.397 62.818 63.200 0.026 0.000 0.769 26 S HN 0.837 nan 8.310 nan 0.000 0.533 27 K N 0.248 120.701 120.400 0.089 0.000 2.588 27 K HA 0.230 4.552 4.320 0.003 0.000 0.216 27 K C 0.091 176.739 176.600 0.080 0.000 1.382 27 K CA 0.425 56.754 56.287 0.069 0.000 1.008 27 K CB -0.156 32.371 32.500 0.045 0.000 1.138 27 K HN 0.299 nan 8.250 nan 0.000 0.619 28 D N 0.321 120.791 120.400 0.117 0.000 2.349 28 D HA 0.227 4.868 4.640 0.003 0.000 0.214 28 D C 1.234 177.593 176.300 0.099 0.000 1.063 28 D CA 0.321 54.388 54.000 0.112 0.000 0.847 28 D CB 0.657 41.547 40.800 0.150 0.000 0.933 28 D HN 0.293 nan 8.370 nan 0.000 0.513 29 G N 0.209 109.069 108.800 0.100 0.000 2.199 29 G HA2 -0.326 3.635 3.960 0.003 0.000 0.254 29 G HA3 -0.326 3.635 3.960 0.003 0.000 0.254 29 G C 0.269 175.211 174.900 0.071 0.000 0.982 29 G CA -0.093 45.052 45.100 0.075 0.000 0.632 29 G HN 0.447 nan 8.290 nan 0.000 0.529 30 R N 0.491 121.046 120.500 0.091 0.000 2.486 30 R HA 0.591 4.932 4.340 0.003 0.000 0.286 30 R C -0.522 175.812 176.300 0.056 0.000 0.999 30 R CA -0.149 55.951 56.100 0.001 0.000 0.993 30 R CB 1.073 31.291 30.300 -0.137 0.000 1.084 30 R HN 0.119 nan 8.270 nan 0.000 0.487 31 T N 2.725 117.273 114.554 -0.011 0.000 2.749 31 T HA 0.217 4.569 4.350 0.003 0.000 0.287 31 T C -0.778 173.901 174.700 -0.035 0.000 0.970 31 T CA -0.407 61.756 62.100 0.106 0.000 0.980 31 T CB 0.280 69.264 68.868 0.193 0.000 0.924 31 T HN 0.330 nan 8.240 nan 0.000 0.456 32 Y N 3.689 124.025 120.300 0.060 0.000 2.714 32 Y HA 0.497 5.048 4.550 0.002 0.000 0.333 32 Y C -0.062 175.813 175.900 -0.041 0.000 1.220 32 Y CA -0.936 57.203 58.100 0.066 0.000 1.513 32 Y CB -0.032 38.524 38.460 0.161 0.000 1.435 32 Y HN 0.423 nan 8.280 nan 0.000 0.489 33 L N 2.884 124.041 121.223 -0.110 0.000 2.410 33 L HA 0.618 4.959 4.340 0.003 0.000 0.270 33 L C -1.339 175.366 176.870 -0.276 0.000 0.983 33 L CA -0.463 54.179 54.840 -0.331 0.000 0.822 33 L CB 1.347 42.943 42.059 -0.771 0.000 1.285 33 L HN 0.264 nan 8.230 nan 0.000 0.409 34 N N 3.194 121.710 118.700 -0.308 0.000 2.384 34 N HA 0.543 5.285 4.740 0.003 0.000 0.301 34 N C -1.915 173.364 175.510 -0.384 0.000 1.133 34 N CA -0.124 52.752 53.050 -0.289 0.000 0.853 34 N CB 1.522 39.852 38.487 -0.263 0.000 1.241 34 N HN 0.537 nan 8.380 nan 0.000 0.502 35 W N 1.106 122.271 121.300 -0.224 0.000 2.619 35 W HA 0.514 5.175 4.660 0.002 0.000 0.327 35 W C -0.913 175.481 176.519 -0.208 0.000 1.027 35 W CA -0.497 56.820 57.345 -0.046 0.000 1.233 35 W CB 0.953 30.432 29.460 0.033 0.000 1.370 35 W HN 0.314 nan 8.180 nan 0.000 0.453 36 F N 3.666 123.877 119.950 0.436 0.000 2.561 36 F HA 0.622 5.151 4.527 0.003 0.000 0.321 36 F C -0.445 175.481 175.800 0.209 0.000 1.065 36 F CA -1.304 56.859 58.000 0.272 0.000 0.934 36 F CB 1.495 40.644 39.000 0.247 0.000 1.215 36 F HN -0.038 nan 8.300 nan 0.000 0.471 37 L N 2.618 123.958 121.223 0.195 0.000 2.356 37 L HA 0.532 4.874 4.340 0.003 0.000 0.277 37 L C -1.098 175.751 176.870 -0.034 0.000 0.996 37 L CA -0.418 54.306 54.840 -0.194 0.000 0.822 37 L CB 1.714 43.542 42.059 -0.384 0.000 1.256 37 L HN 0.713 nan 8.230 nan 0.000 0.413 38 Q N 4.753 124.534 119.800 -0.032 0.000 2.310 38 Q HA 0.532 4.874 4.340 0.003 0.000 0.270 38 Q C -1.123 174.872 176.000 -0.008 0.000 1.025 38 Q CA -0.685 55.138 55.803 0.033 0.000 0.772 38 Q CB 1.485 30.308 28.738 0.142 0.000 1.253 38 Q HN 0.738 nan 8.270 nan 0.000 0.450 39 R N 3.397 123.889 120.500 -0.015 0.000 2.532 39 R HA 0.440 4.782 4.340 0.003 0.000 0.272 39 R C -2.384 173.922 176.300 0.010 0.000 1.032 39 R CA -1.961 54.135 56.100 -0.007 0.000 1.089 39 R CB 0.508 30.802 30.300 -0.010 0.000 1.098 39 R HN 0.486 nan 8.270 nan 0.000 0.526 40 P HA -0.053 nan 4.420 nan 0.000 0.261 40 P C 0.436 177.743 177.300 0.013 0.000 1.183 40 P CA 1.094 64.209 63.100 0.024 0.000 0.761 40 P CB 0.390 32.109 31.700 0.031 0.000 0.785 41 G N 1.551 110.358 108.800 0.010 0.000 2.168 41 G HA2 -0.228 3.733 3.960 0.003 0.000 0.263 41 G HA3 -0.228 3.733 3.960 0.003 0.000 0.263 41 G C 0.075 174.969 174.900 -0.009 0.000 0.977 41 G CA -0.162 44.939 45.100 0.000 0.000 0.659 41 G HN 0.543 nan 8.290 nan 0.000 0.533 42 Q N 0.116 119.910 119.800 -0.010 0.000 2.297 42 Q HA 0.631 4.972 4.340 0.003 0.000 0.268 42 Q C 0.083 176.066 176.000 -0.029 0.000 1.045 42 Q CA -0.428 55.365 55.803 -0.016 0.000 0.861 42 Q CB 1.802 30.533 28.738 -0.012 0.000 1.344 42 Q HN 0.254 nan 8.270 nan 0.000 0.452 43 S N 1.961 117.640 115.700 -0.035 0.000 2.603 43 S HA 0.358 4.830 4.470 0.003 0.000 0.268 43 S C -2.183 172.390 174.600 -0.045 0.000 1.317 43 S CA -0.859 57.307 58.200 -0.056 0.000 1.012 43 S CB 0.116 63.285 63.200 -0.051 0.000 0.926 43 S HN 0.353 nan 8.310 nan 0.000 0.539 44 P HA 0.089 nan 4.420 nan 0.000 0.267 44 P C -0.831 176.530 177.300 0.103 0.000 1.200 44 P CA -0.058 63.023 63.100 -0.032 0.000 0.772 44 P CB 0.292 31.831 31.700 -0.268 0.000 0.855 45 Q N 2.429 122.350 119.800 0.202 0.000 2.325 45 Q HA 0.409 4.751 4.340 0.003 0.000 0.270 45 Q C -1.308 174.822 176.000 0.216 0.000 1.020 45 Q CA -1.034 54.867 55.803 0.162 0.000 0.785 45 Q CB 0.920 29.675 28.738 0.029 0.000 1.259 45 Q HN 0.254 nan 8.270 nan 0.000 0.452 46 L N 5.082 126.387 121.223 0.136 0.000 2.462 46 L HA 0.114 4.456 4.340 0.003 0.000 0.272 46 L C -0.428 176.340 176.870 -0.170 0.000 1.166 46 L CA 0.755 55.462 54.840 -0.221 0.000 0.880 46 L CB 0.496 42.406 42.059 -0.247 0.000 1.142 46 L HN 0.959 nan 8.230 nan 0.000 0.473 47 L N 5.132 126.239 121.223 -0.193 0.000 2.433 47 L HA 0.315 4.657 4.340 0.003 0.000 0.200 47 L C -0.105 176.745 176.870 -0.034 0.000 1.059 47 L CA 0.020 54.776 54.840 -0.140 0.000 0.835 47 L CB 0.154 42.117 42.059 -0.160 0.000 1.076 47 L HN 0.433 nan 8.230 nan 0.000 0.481 48 I N -0.408 120.171 120.570 0.014 0.000 2.686 48 I HA 0.306 4.478 4.170 0.003 0.000 0.295 48 I C -1.115 175.034 176.117 0.053 0.000 1.114 48 I CA -0.678 60.664 61.300 0.071 0.000 1.038 48 I CB 1.854 39.961 38.000 0.179 0.000 1.238 48 I HN 0.009 nan 8.210 nan 0.000 0.420 49 Y N 3.141 123.371 120.300 -0.118 0.000 2.605 49 Y HA 0.750 5.302 4.550 0.003 0.000 0.343 49 Y C 0.330 176.146 175.900 -0.140 0.000 1.036 49 Y CA -1.708 56.284 58.100 -0.179 0.000 1.065 49 Y CB 1.188 39.513 38.460 -0.225 0.000 1.288 49 Y HN 0.427 nan 8.280 nan 0.000 0.481 50 L N 3.110 124.251 121.223 -0.138 0.000 3.634 50 L HA -0.402 3.940 4.340 0.003 0.000 0.423 50 L C 1.311 178.067 176.870 -0.189 0.000 1.253 50 L CA 1.045 55.724 54.840 -0.268 0.000 0.885 50 L CB -0.978 40.863 42.059 -0.363 0.000 1.789 50 L HN 1.107 nan 8.230 nan 0.000 0.904 51 M N -1.300 118.238 119.600 -0.104 0.000 2.798 51 M HA -0.445 4.036 4.480 0.003 0.000 0.145 51 M C 0.932 177.286 176.300 0.091 0.000 0.700 51 M CA 2.609 57.927 55.300 0.030 0.000 0.553 51 M CB -0.867 31.800 32.600 0.112 0.000 2.039 51 M HN 0.714 nan 8.290 nan 0.000 0.258 52 S N -2.321 113.359 115.700 -0.033 0.000 2.911 52 S HA 0.269 4.740 4.470 0.003 0.000 0.261 52 S C 0.068 174.591 174.600 -0.128 0.000 1.021 52 S CA 0.030 58.211 58.200 -0.032 0.000 1.222 52 S CB 0.794 63.991 63.200 -0.005 0.000 1.171 52 S HN 0.417 nan 8.310 nan 0.000 0.669 53 T N 3.703 118.079 114.554 -0.297 0.000 2.743 53 T HA 0.390 4.741 4.350 0.003 0.000 0.293 53 T C 0.007 174.513 174.700 -0.324 0.000 0.945 53 T CA -0.387 61.464 62.100 -0.416 0.000 1.030 53 T CB 0.736 69.103 68.868 -0.836 0.000 0.912 53 T HN 0.258 nan 8.240 nan 0.000 0.483 54 R N 1.852 122.275 120.500 -0.127 0.000 2.491 54 R HA 0.494 4.836 4.340 0.003 0.000 0.283 54 R C 0.574 176.918 176.300 0.074 0.000 1.072 54 R CA -0.427 55.666 56.100 -0.012 0.000 1.048 54 R CB 0.561 30.873 30.300 0.020 0.000 0.983 54 R HN 0.733 nan 8.270 nan 0.000 0.450 55 A N 2.176 125.073 122.820 0.128 0.000 2.313 55 A HA 0.101 4.423 4.320 0.003 0.000 0.261 55 A C 0.279 177.908 177.584 0.075 0.000 1.090 55 A CA -0.262 51.876 52.037 0.168 0.000 0.807 55 A CB 0.744 19.785 19.000 0.067 0.000 1.055 55 A HN 0.670 nan 8.150 nan 0.000 0.492 56 S N -0.097 115.635 115.700 0.053 0.000 2.546 56 S HA 0.379 4.850 4.470 0.003 0.000 0.290 56 S C 1.480 176.088 174.600 0.012 0.000 1.290 56 S CA 1.127 59.344 58.200 0.028 0.000 1.069 56 S CB -0.418 62.788 63.200 0.010 0.000 0.846 56 S HN 2.478 nan 8.310 nan 0.000 0.495 57 G N 2.938 111.748 108.800 0.017 0.000 2.212 57 G HA2 -0.244 3.718 3.960 0.003 0.000 0.266 57 G HA3 -0.244 3.718 3.960 0.003 0.000 0.266 57 G C 0.188 175.098 174.900 0.016 0.000 0.978 57 G CA 0.188 45.296 45.100 0.014 0.000 0.632 57 G HN 1.058 nan 8.290 nan 0.000 0.537 58 V N 1.621 121.543 119.914 0.014 0.000 2.555 58 V HA 0.498 4.620 4.120 0.003 0.000 0.286 58 V C 1.398 177.541 176.094 0.082 0.000 1.044 58 V CA 0.450 62.756 62.300 0.010 0.000 1.026 58 V CB 1.477 33.286 31.823 -0.024 0.000 0.981 58 V HN 0.695 nan 8.190 nan 0.000 0.480 59 S N 2.688 118.482 115.700 0.156 0.000 2.558 59 S HA -0.042 4.430 4.470 0.003 0.000 0.288 59 S C 1.182 175.918 174.600 0.226 0.000 1.318 59 S CA 0.062 58.391 58.200 0.214 0.000 1.056 59 S CB 0.312 63.699 63.200 0.312 0.000 0.853 59 S HN 0.973 nan 8.310 nan 0.000 0.505 60 D N 3.756 124.223 120.400 0.113 0.000 2.350 60 D HA -0.105 4.537 4.640 0.003 0.000 0.216 60 D C 1.531 177.848 176.300 0.028 0.000 0.968 60 D CA 0.798 54.839 54.000 0.068 0.000 0.894 60 D CB -0.123 40.694 40.800 0.027 0.000 0.909 60 D HN 0.603 nan 8.370 nan 0.000 0.520 61 R N -0.873 119.623 120.500 -0.006 0.000 2.285 61 R HA 0.068 4.410 4.340 0.003 0.000 0.213 61 R C -0.185 175.903 176.300 -0.353 0.000 1.068 61 R CA 0.303 56.285 56.100 -0.196 0.000 1.004 61 R CB -0.184 29.940 30.300 -0.295 0.000 0.873 61 R HN 0.225 nan 8.270 nan 0.000 0.467 62 F N 0.435 120.359 119.950 -0.043 0.000 2.415 62 F HA 0.232 4.761 4.527 0.003 0.000 0.348 62 F C 0.410 176.166 175.800 -0.073 0.000 1.119 62 F CA -0.559 57.402 58.000 -0.064 0.000 1.069 62 F CB 1.704 40.688 39.000 -0.026 0.000 1.124 62 F HN -0.165 nan 8.300 nan 0.000 0.472 63 S N 1.489 117.208 115.700 0.031 0.000 2.541 63 S HA 0.914 5.386 4.470 0.003 0.000 0.271 63 S C -0.761 173.808 174.600 -0.051 0.000 1.133 63 S CA -0.864 57.332 58.200 -0.007 0.000 0.876 63 S CB 1.729 64.909 63.200 -0.033 0.000 1.105 63 S HN 0.913 nan 8.310 nan 0.000 0.470 64 G N 0.422 109.217 108.800 -0.009 0.000 2.481 64 G HA2 0.778 4.740 3.960 0.003 0.000 0.315 64 G HA3 0.778 4.740 3.960 0.003 0.000 0.315 64 G C -0.668 174.282 174.900 0.083 0.000 1.231 64 G CA -0.440 44.680 45.100 0.034 0.000 0.968 64 G HN 1.653 nan 8.290 nan 0.000 0.482 65 S N -0.785 115.001 115.700 0.143 0.000 2.656 65 S HA 0.969 5.441 4.470 0.003 0.000 0.273 65 S C -0.161 174.559 174.600 0.200 0.000 1.168 65 S CA -0.037 58.240 58.200 0.129 0.000 0.817 65 S CB 1.721 64.953 63.200 0.053 0.000 1.146 65 S HN 2.512 nan 8.310 nan 0.000 0.475 66 G N 0.198 109.066 108.800 0.112 0.000 2.368 66 G HA2 0.445 4.406 3.960 0.003 0.000 0.302 66 G HA3 0.445 4.406 3.960 0.003 0.000 0.302 66 G C -0.139 174.713 174.900 -0.081 0.000 1.329 66 G CA 0.194 45.294 45.100 -0.000 0.000 0.935 66 G HN 1.706 nan 8.290 nan 0.000 0.590 67 S N -1.237 114.292 115.700 -0.285 0.000 3.224 67 S HA 0.692 5.164 4.470 0.003 0.000 0.171 67 S C 1.707 176.174 174.600 -0.223 0.000 0.846 67 S CA 1.137 59.215 58.200 -0.203 0.000 1.328 67 S CB 0.507 63.599 63.200 -0.181 0.000 0.614 67 S HN 2.118 nan 8.310 nan 0.000 0.578 68 G N -0.227 108.427 108.800 -0.244 0.000 2.958 68 G HA2 0.279 4.241 3.960 0.003 0.000 0.225 68 G HA3 0.279 4.241 3.960 0.003 0.000 0.225 68 G C 0.926 175.799 174.900 -0.045 0.000 1.036 68 G CA 0.674 45.757 45.100 -0.028 0.000 0.880 68 G HN 0.781 nan 8.290 nan 0.000 0.557 69 T N -3.424 110.952 114.554 -0.296 0.000 2.986 69 T HA 0.279 4.631 4.350 0.003 0.000 0.264 69 T C -0.298 174.245 174.700 -0.262 0.000 0.964 69 T CA -0.068 61.958 62.100 -0.124 0.000 0.895 69 T CB 1.020 69.865 68.868 -0.039 0.000 1.163 69 T HN -0.060 nan 8.240 nan 0.000 0.517 70 D N 0.975 120.998 120.400 -0.629 0.000 2.620 70 D HA 0.534 5.175 4.640 0.003 0.000 0.252 70 D C -1.493 174.420 176.300 -0.645 0.000 1.207 70 D CA -0.290 53.466 54.000 -0.407 0.000 0.884 70 D CB 1.727 42.419 40.800 -0.180 0.000 1.262 70 D HN 0.207 nan 8.370 nan 0.000 0.552 71 F N 0.193 120.240 119.950 0.162 0.000 2.561 71 F HA 0.533 5.062 4.527 0.003 0.000 0.321 71 F C 0.615 176.627 175.800 0.353 0.000 1.065 71 F CA -0.609 57.543 58.000 0.253 0.000 0.934 71 F CB 2.213 41.387 39.000 0.289 0.000 1.215 71 F HN -0.104 nan 8.300 nan 0.000 0.471 72 T N 2.608 117.441 114.554 0.465 0.000 2.912 72 T HA 0.547 4.898 4.350 0.003 0.000 0.299 72 T C -1.713 172.946 174.700 -0.068 0.000 1.052 72 T CA -0.500 61.722 62.100 0.204 0.000 0.996 72 T CB 1.947 70.854 68.868 0.064 0.000 1.070 72 T HN 0.506 nan 8.240 nan 0.000 0.465 73 L N 2.487 123.392 121.223 -0.529 0.000 2.305 73 L HA 0.598 4.940 4.340 0.003 0.000 0.284 73 L C -0.214 176.386 176.870 -0.449 0.000 1.013 73 L CA -0.251 54.105 54.840 -0.806 0.000 0.819 73 L CB 1.124 42.218 42.059 -1.609 0.000 1.227 73 L HN 0.648 nan 8.230 nan 0.000 0.417 74 E N 5.350 125.373 120.200 -0.295 0.000 2.156 74 E HA 0.401 4.753 4.350 0.003 0.000 0.279 74 E C -1.181 175.243 176.600 -0.294 0.000 0.965 74 E CA -0.554 55.698 56.400 -0.246 0.000 0.789 74 E CB 1.132 30.732 29.700 -0.167 0.000 1.098 74 E HN 0.664 nan 8.360 nan 0.000 0.397 75 I N 3.491 123.849 120.570 -0.353 0.000 2.330 75 I HA 0.158 4.330 4.170 0.003 0.000 0.286 75 I C -0.105 175.783 176.117 -0.381 0.000 1.025 75 I CA -0.440 60.553 61.300 -0.512 0.000 1.197 75 I CB 1.563 39.246 38.000 -0.529 0.000 1.358 75 I HN 0.315 nan 8.210 nan 0.000 0.467 76 S N 5.772 121.253 115.700 -0.365 0.000 2.565 76 S HA 0.322 4.793 4.470 0.003 0.000 0.274 76 S C 0.267 174.734 174.600 -0.221 0.000 1.309 76 S CA -0.588 57.469 58.200 -0.238 0.000 1.043 76 S CB 0.604 63.694 63.200 -0.183 0.000 0.939 76 S HN 0.600 nan 8.310 nan 0.000 0.504 77 R N 0.456 120.864 120.500 -0.153 0.000 2.884 77 R HA -0.141 4.200 4.340 0.003 0.000 0.251 77 R C -0.596 175.628 176.300 -0.127 0.000 0.870 77 R CA -0.177 55.852 56.100 -0.118 0.000 0.647 77 R CB -1.986 28.258 30.300 -0.093 0.000 1.415 77 R HN 0.380 nan 8.270 nan 0.000 0.513 78 V N 2.129 121.966 119.914 -0.129 0.000 2.720 78 V HA -0.084 4.038 4.120 0.003 0.000 0.307 78 V C 1.120 177.178 176.094 -0.060 0.000 1.071 78 V CA 0.874 63.110 62.300 -0.107 0.000 1.199 78 V CB 0.649 32.419 31.823 -0.088 0.000 0.900 78 V HN 0.367 nan 8.190 nan 0.000 0.494 79 K N 2.846 123.229 120.400 -0.029 0.000 2.340 79 K HA 0.658 4.980 4.320 0.003 0.000 0.244 79 K C 1.089 177.695 176.600 0.011 0.000 0.973 79 K CA -0.269 56.013 56.287 -0.009 0.000 0.828 79 K CB 1.886 34.388 32.500 0.004 0.000 1.226 79 K HN 0.570 nan 8.250 nan 0.000 0.437 80 A N 1.076 123.894 122.820 -0.004 0.000 1.958 80 A HA -0.242 4.079 4.320 0.003 0.000 0.221 80 A C 1.875 179.469 177.584 0.018 0.000 1.178 80 A CA 2.016 54.049 52.037 -0.007 0.000 0.642 80 A CB -0.498 18.485 19.000 -0.028 0.000 0.816 80 A HN 0.914 nan 8.150 nan 0.000 0.453 81 E N -0.149 120.070 120.200 0.033 0.000 2.265 81 E HA -0.208 4.144 4.350 0.003 0.000 0.196 81 E C 0.372 177.032 176.600 0.100 0.000 0.996 81 E CA 1.173 57.605 56.400 0.053 0.000 0.832 81 E CB -0.187 29.547 29.700 0.056 0.000 0.756 81 E HN 0.590 nan 8.360 nan 0.000 0.491 82 D N 0.586 121.071 120.400 0.142 0.000 2.363 82 D HA -0.033 4.609 4.640 0.003 0.000 0.226 82 D C 0.577 177.032 176.300 0.258 0.000 1.020 82 D CA 0.090 54.247 54.000 0.260 0.000 0.892 82 D CB 0.176 41.149 40.800 0.288 0.000 0.900 82 D HN 0.032 nan 8.370 nan 0.000 0.531 83 V N 0.131 120.133 119.914 0.147 0.000 2.763 83 V HA 0.446 4.568 4.120 0.003 0.000 0.306 83 V C 0.745 176.900 176.094 0.102 0.000 1.059 83 V CA 1.231 63.611 62.300 0.133 0.000 1.138 83 V CB 0.710 32.569 31.823 0.060 0.000 0.940 83 V HN 0.450 nan 8.190 nan 0.000 0.489 84 G N 4.346 113.213 108.800 0.112 0.000 2.350 84 G HA2 0.258 4.220 3.960 0.003 0.000 0.276 84 G HA3 0.258 4.220 3.960 0.003 0.000 0.276 84 G C -1.483 173.432 174.900 0.025 0.000 1.313 84 G CA -0.131 44.981 45.100 0.021 0.000 0.903 84 G HN 1.026 nan 8.290 nan 0.000 0.490 85 V N 0.534 120.401 119.914 -0.078 0.000 2.459 85 V HA 0.620 4.742 4.120 0.003 0.000 0.295 85 V C -1.117 174.826 176.094 -0.251 0.000 1.029 85 V CA -0.645 61.587 62.300 -0.113 0.000 0.874 85 V CB 1.300 33.015 31.823 -0.180 0.000 0.985 85 V HN 0.580 nan 8.190 nan 0.000 0.438 86 Y N 4.043 124.298 120.300 -0.075 0.000 2.331 86 Y HA 0.630 5.181 4.550 0.003 0.000 0.338 86 Y C -0.403 175.562 175.900 0.107 0.000 0.992 86 Y CA -0.568 57.612 58.100 0.133 0.000 1.121 86 Y CB 1.189 39.773 38.460 0.207 0.000 1.184 86 Y HN 0.528 nan 8.280 nan 0.000 0.469 87 Y N 1.801 122.400 120.300 0.498 0.000 2.429 87 Y HA 0.575 5.126 4.550 0.003 0.000 0.342 87 Y C 0.112 176.238 175.900 0.377 0.000 1.004 87 Y CA -1.357 56.992 58.100 0.415 0.000 1.075 87 Y CB 1.382 40.043 38.460 0.335 0.000 1.214 87 Y HN 0.690 nan 8.280 nan 0.000 0.455 88 c N 1.310 120.022 118.600 0.185 0.000 2.454 88 c HA 0.824 5.396 4.570 0.003 0.000 0.336 88 c C -0.669 173.383 174.090 -0.064 0.000 1.189 88 c CA -0.790 55.322 56.329 -0.361 0.000 1.877 88 c CB 1.147 43.010 42.510 -1.078 0.000 2.348 88 c HN 0.920 nan 8.230 nan 0.000 0.508 89 Q N 1.572 121.272 119.800 -0.167 0.000 2.285 89 Q HA 0.481 4.822 4.340 0.003 0.000 0.269 89 Q C -1.163 174.724 176.000 -0.188 0.000 1.030 89 Q CA -0.149 55.512 55.803 -0.236 0.000 0.788 89 Q CB 1.859 30.355 28.738 -0.403 0.000 1.266 89 Q HN 0.913 nan 8.270 nan 0.000 0.438 90 Q N 2.316 122.040 119.800 -0.126 0.000 2.267 90 Q HA 0.328 4.669 4.340 0.003 0.000 0.255 90 Q C -1.233 174.901 176.000 0.222 0.000 0.923 90 Q CA -0.074 55.721 55.803 -0.012 0.000 0.925 90 Q CB 0.860 29.585 28.738 -0.023 0.000 1.195 90 Q HN 0.612 nan 8.270 nan 0.000 0.417 91 F N 3.586 123.592 119.950 0.093 0.000 2.879 91 F HA 0.249 4.777 4.527 0.003 0.000 0.354 91 F C 0.049 175.970 175.800 0.201 0.000 1.291 91 F CA -0.639 57.473 58.000 0.187 0.000 1.238 91 F CB 0.644 39.675 39.000 0.051 0.000 1.005 91 F HN 0.614 nan 8.300 nan 0.000 0.508 92 V N -2.014 117.983 119.914 0.138 0.000 2.743 92 V HA 0.306 4.428 4.120 0.003 0.000 0.237 92 V C 0.315 176.366 176.094 -0.071 0.000 1.113 92 V CA 0.632 62.902 62.300 -0.051 0.000 1.141 92 V CB -0.194 31.631 31.823 0.003 0.000 0.873 92 V HN 0.267 nan 8.190 nan 0.000 0.486 93 E N 0.789 120.930 120.200 -0.099 0.000 2.343 93 E HA 0.483 4.835 4.350 0.003 0.000 0.270 93 E C -1.151 175.129 176.600 -0.532 0.000 0.895 93 E CA -1.053 55.214 56.400 -0.222 0.000 0.767 93 E CB 1.591 31.169 29.700 -0.203 0.000 1.248 93 E HN 0.520 nan 8.360 nan 0.000 0.440 94 Y N 0.373 120.248 120.300 -0.709 0.000 2.346 94 Y HA 0.465 5.017 4.550 0.003 0.000 0.330 94 Y C -2.274 173.357 175.900 -0.448 0.000 1.178 94 Y CA -2.479 55.105 58.100 -0.860 0.000 1.331 94 Y CB 0.004 38.095 38.460 -0.615 0.000 1.253 94 Y HN 0.348 nan 8.280 nan 0.000 0.529 95 P HA 0.178 nan 4.420 nan 0.000 0.279 95 P C -1.124 175.920 177.300 -0.425 0.000 1.252 95 P CA -0.401 62.496 63.100 -0.338 0.000 0.811 95 P CB 0.816 32.453 31.700 -0.105 0.000 1.035 96 F N 0.283 120.220 119.950 -0.022 0.000 2.666 96 F HA 0.080 4.609 4.527 0.002 0.000 0.362 96 F C 1.541 177.241 175.800 -0.167 0.000 1.190 96 F CA -0.217 57.736 58.000 -0.079 0.000 1.328 96 F CB -1.514 37.485 39.000 -0.002 0.000 1.682 96 F HN 0.175 nan 8.300 nan 0.000 0.623 97 T N -1.896 112.648 114.554 -0.017 0.000 2.934 97 T HA 0.055 4.406 4.350 0.003 0.000 0.321 97 T C -0.224 174.420 174.700 -0.093 0.000 1.080 97 T CA -0.143 61.965 62.100 0.014 0.000 1.132 97 T CB 0.445 69.325 68.868 0.020 0.000 1.039 97 T HN 0.110 nan 8.240 nan 0.000 0.543 98 F N 0.591 120.574 119.950 0.055 0.000 2.470 98 F HA 0.626 5.155 4.527 0.004 0.000 0.329 98 F C 1.272 177.126 175.800 0.091 0.000 1.072 98 F CA -0.595 57.441 58.000 0.061 0.000 0.989 98 F CB 1.292 40.288 39.000 -0.007 0.000 1.193 98 F HN 0.970 nan 8.300 nan 0.000 0.481 99 G N -0.172 108.819 108.800 0.318 0.000 2.599 99 G HA2 0.308 4.269 3.960 0.003 0.000 0.264 99 G HA3 0.308 4.269 3.960 0.003 0.000 0.264 99 G C 0.638 175.742 174.900 0.341 0.000 1.200 99 G CA -0.101 45.147 45.100 0.248 0.000 0.896 99 G HN 0.745 nan 8.290 nan 0.000 0.536 100 S N -0.947 114.897 115.700 0.240 0.000 2.555 100 S HA 0.349 4.821 4.470 0.003 0.000 0.230 100 S C 1.271 175.988 174.600 0.194 0.000 0.978 100 S CA 0.587 58.923 58.200 0.227 0.000 0.934 100 S CB -0.602 62.683 63.200 0.141 0.000 0.766 100 S HN 2.372 nan 8.310 nan 0.000 0.533 101 G N -0.101 108.754 108.800 0.091 0.000 2.879 101 G HA2 -0.022 3.940 3.960 0.003 0.000 0.686 101 G HA3 -0.022 3.940 3.960 0.003 0.000 0.686 101 G C -0.612 174.212 174.900 -0.125 0.000 1.115 101 G CA -0.509 44.380 45.100 -0.352 0.000 0.770 101 G HN 0.443 nan 8.290 nan 0.000 0.601 102 T N 2.630 117.153 114.554 -0.051 0.000 2.809 102 T HA 0.501 4.853 4.350 0.003 0.000 0.284 102 T C 0.389 175.144 174.700 0.092 0.000 0.992 102 T CA -0.570 61.567 62.100 0.062 0.000 0.957 102 T CB 1.535 70.484 68.868 0.136 0.000 0.942 102 T HN 0.733 nan 8.240 nan 0.000 0.439 103 K N 3.573 124.015 120.400 0.070 0.000 2.297 103 K HA 0.374 4.696 4.320 0.003 0.000 0.286 103 K C -0.436 176.248 176.600 0.141 0.000 1.053 103 K CA -0.760 55.590 56.287 0.105 0.000 0.940 103 K CB 0.447 32.992 32.500 0.075 0.000 1.019 103 K HN 0.356 nan 8.250 nan 0.000 0.475 104 L N 4.139 125.489 121.223 0.211 0.000 2.290 104 L HA 0.248 4.590 4.340 0.003 0.000 0.284 104 L C -0.620 176.336 176.870 0.142 0.000 1.078 104 L CA 0.430 55.370 54.840 0.167 0.000 0.815 104 L CB 0.998 43.202 42.059 0.242 0.000 1.162 104 L HN 0.729 nan 8.230 nan 0.000 0.435 105 E N 5.353 125.622 120.200 0.115 0.000 2.145 105 E HA 0.360 4.711 4.350 0.003 0.000 0.270 105 E C -1.045 175.630 176.600 0.126 0.000 0.906 105 E CA -0.831 55.654 56.400 0.142 0.000 0.761 105 E CB 1.006 30.796 29.700 0.149 0.000 1.116 105 E HN 0.544 nan 8.360 nan 0.000 0.408 106 I N 3.718 124.365 120.570 0.128 0.000 2.472 106 I HA 0.248 4.420 4.170 0.003 0.000 0.290 106 I C 0.286 176.472 176.117 0.115 0.000 1.016 106 I CA -0.286 61.060 61.300 0.078 0.000 1.348 106 I CB 1.162 39.174 38.000 0.019 0.000 1.417 106 I HN 0.520 nan 8.210 nan 0.000 0.521 107 K N 6.356 126.780 120.400 0.040 0.000 2.182 107 K HA 0.660 4.982 4.320 0.003 0.000 0.262 107 K C -0.633 175.843 176.600 -0.206 0.000 0.957 107 K CA -0.583 55.714 56.287 0.017 0.000 0.842 107 K CB 1.871 34.416 32.500 0.075 0.000 1.099 107 K HN 0.792 nan 8.250 nan 0.000 0.438 108 R N 1.261 121.438 120.500 -0.539 0.000 2.781 108 R HA 0.609 4.950 4.340 0.003 0.000 0.268 108 R C -1.325 174.732 176.300 -0.405 0.000 1.047 108 R CA -1.109 54.710 56.100 -0.469 0.000 0.925 108 R CB 0.572 30.564 30.300 -0.513 0.000 1.246 108 R HN 0.481 nan 8.270 nan 0.000 0.456 109 A N 1.109 123.812 122.820 -0.196 0.000 2.498 109 A HA 0.167 4.489 4.320 0.003 0.000 0.239 109 A C -0.588 177.024 177.584 0.046 0.000 1.068 109 A CA 0.027 52.037 52.037 -0.045 0.000 0.766 109 A CB -0.254 18.737 19.000 -0.015 0.000 1.003 109 A HN 0.642 nan 8.150 nan 0.000 0.497 110 D N 0.406 120.915 120.400 0.181 0.000 2.472 110 D HA 0.436 5.077 4.640 0.003 0.000 0.237 110 D C 0.159 176.618 176.300 0.264 0.000 1.141 110 D CA 1.628 55.822 54.000 0.324 0.000 0.875 110 D CB 0.782 41.735 40.800 0.255 0.000 1.192 110 D HN 0.783 nan 8.370 nan 0.000 0.450 111 A N 1.052 124.082 122.820 0.350 0.000 2.427 111 A HA 0.693 5.015 4.320 0.003 0.000 0.298 111 A C -0.540 177.176 177.584 0.219 0.000 1.036 111 A CA -0.705 51.475 52.037 0.239 0.000 0.701 111 A CB 1.443 20.560 19.000 0.195 0.000 1.250 111 A HN 0.552 nan 8.150 nan 0.000 0.412 112 A N 3.984 126.893 122.820 0.148 0.000 2.388 112 A HA 0.710 5.032 4.320 0.003 0.000 0.257 112 A C -2.129 175.481 177.584 0.044 0.000 1.095 112 A CA -1.268 50.815 52.037 0.076 0.000 0.791 112 A CB -0.286 18.765 19.000 0.086 0.000 1.029 112 A HN 0.619 nan 8.150 nan 0.000 0.489 113 P HA 0.185 nan 4.420 nan 0.000 0.274 113 P C -0.488 176.851 177.300 0.065 0.000 1.231 113 P CA 0.041 63.185 63.100 0.072 0.000 0.790 113 P CB 0.686 32.337 31.700 -0.081 0.000 0.951 114 T N 1.654 116.273 114.554 0.108 0.000 2.743 114 T HA 0.310 4.662 4.350 0.003 0.000 0.292 114 T C 0.059 174.819 174.700 0.099 0.000 0.972 114 T CA -0.327 61.824 62.100 0.085 0.000 0.967 114 T CB 0.336 69.257 68.868 0.089 0.000 0.926 114 T HN 0.091 nan 8.240 nan 0.000 0.459 115 V N 3.582 123.532 119.914 0.059 0.000 2.427 115 V HA 0.596 4.717 4.120 0.003 0.000 0.286 115 V C 0.104 176.227 176.094 0.047 0.000 1.034 115 V CA -0.631 61.699 62.300 0.050 0.000 0.893 115 V CB 1.657 33.469 31.823 -0.019 0.000 0.982 115 V HN 0.913 nan 8.190 nan 0.000 0.452 116 S N 4.942 120.696 115.700 0.091 0.000 2.571 116 S HA 0.664 5.136 4.470 0.003 0.000 0.284 116 S C -0.680 173.858 174.600 -0.104 0.000 1.128 116 S CA -0.387 57.808 58.200 -0.009 0.000 0.970 116 S CB 1.808 65.118 63.200 0.182 0.000 1.039 116 S HN 0.694 nan 8.310 nan 0.000 0.485 117 I N 3.023 123.408 120.570 -0.308 0.000 2.530 117 I HA 0.675 4.847 4.170 0.003 0.000 0.297 117 I C -1.878 173.970 176.117 -0.449 0.000 1.011 117 I CA -1.045 60.171 61.300 -0.140 0.000 1.107 117 I CB 0.904 38.964 38.000 0.100 0.000 1.285 117 I HN 0.544 nan 8.210 nan 0.000 0.436 118 F N 6.781 126.768 119.950 0.060 0.000 2.547 118 F HA 0.566 5.095 4.527 0.003 0.000 0.316 118 F C -2.367 173.313 175.800 -0.200 0.000 1.121 118 F CA -2.269 55.673 58.000 -0.096 0.000 0.911 118 F CB 1.384 40.325 39.000 -0.098 0.000 1.179 118 F HN 0.251 nan 8.300 nan 0.000 0.443 119 P HA 0.280 nan 4.420 nan 0.000 0.274 119 P C -2.588 174.540 177.300 -0.288 0.000 1.246 119 P CA -1.310 61.438 63.100 -0.587 0.000 0.795 119 P CB 0.199 31.327 31.700 -0.954 0.000 1.006 120 P HA 0.034 nan 4.420 nan 0.000 0.268 120 P C -0.138 177.031 177.300 -0.218 0.000 1.208 120 P CA 0.165 63.056 63.100 -0.348 0.000 0.777 120 P CB 0.186 31.527 31.700 -0.599 0.000 0.875 121 S N 0.050 115.658 115.700 -0.154 0.000 2.617 121 S HA 0.159 4.630 4.470 0.003 0.000 0.269 121 S C 1.410 175.961 174.600 -0.082 0.000 1.292 121 S CA 0.145 58.286 58.200 -0.098 0.000 1.010 121 S CB 0.656 63.810 63.200 -0.077 0.000 0.944 121 S HN 0.470 nan 8.310 nan 0.000 0.536 122 S N 0.989 116.659 115.700 -0.049 0.000 2.399 122 S HA -0.168 4.304 4.470 0.003 0.000 0.231 122 S C 1.336 175.917 174.600 -0.032 0.000 1.022 122 S CA 1.185 59.367 58.200 -0.030 0.000 0.983 122 S CB -0.813 62.378 63.200 -0.014 0.000 0.803 122 S HN 0.808 nan 8.310 nan 0.000 0.480 123 E N 1.479 121.656 120.200 -0.037 0.000 2.077 123 E HA -0.161 4.190 4.350 0.003 0.000 0.193 123 E C 2.268 178.843 176.600 -0.042 0.000 0.989 123 E CA 1.418 57.797 56.400 -0.035 0.000 0.800 123 E CB -0.317 29.362 29.700 -0.035 0.000 0.746 123 E HN 0.765 nan 8.360 nan 0.000 0.452 124 Q N 0.359 120.123 119.800 -0.061 0.000 2.119 124 Q HA -0.119 4.223 4.340 0.003 0.000 0.201 124 Q C 2.040 178.002 176.000 -0.064 0.000 0.972 124 Q CA 0.871 56.632 55.803 -0.070 0.000 0.847 124 Q CB -0.013 28.665 28.738 -0.101 0.000 0.903 124 Q HN 0.311 nan 8.270 nan 0.000 0.433 125 L N 0.693 121.878 121.223 -0.063 0.000 2.191 125 L HA -0.155 4.186 4.340 0.003 0.000 0.212 125 L C 2.597 179.458 176.870 -0.016 0.000 1.103 125 L CA 1.563 56.381 54.840 -0.037 0.000 0.769 125 L CB -0.760 41.291 42.059 -0.014 0.000 0.908 125 L HN 0.439 nan 8.230 nan 0.000 0.438 126 T N -4.011 110.532 114.554 -0.018 0.000 3.007 126 T HA -0.108 4.244 4.350 0.003 0.000 0.270 126 T C 1.833 176.526 174.700 -0.012 0.000 1.107 126 T CA 1.019 63.113 62.100 -0.010 0.000 1.118 126 T CB -0.258 68.603 68.868 -0.011 0.000 0.889 126 T HN 0.421 nan 8.240 nan 0.000 0.506 127 S N 0.061 115.749 115.700 -0.020 0.000 2.558 127 S HA 0.444 4.916 4.470 0.003 0.000 0.217 127 S C 1.942 176.532 174.600 -0.016 0.000 0.975 127 S CA 0.436 58.624 58.200 -0.020 0.000 0.912 127 S CB -0.567 62.617 63.200 -0.028 0.000 0.776 127 S HN 1.212 nan 8.310 nan 0.000 0.526 128 G N -0.010 108.782 108.800 -0.013 0.000 2.176 128 G HA2 -0.088 3.874 3.960 0.003 0.000 0.253 128 G HA3 -0.088 3.874 3.960 0.003 0.000 0.253 128 G C 0.348 175.242 174.900 -0.011 0.000 0.979 128 G CA -0.161 44.937 45.100 -0.004 0.000 0.641 128 G HN 1.153 nan 8.290 nan 0.000 0.530 129 G N -0.786 107.995 108.800 -0.032 0.000 2.441 129 G HA2 0.863 4.825 3.960 0.003 0.000 0.334 129 G HA3 0.863 4.825 3.960 0.003 0.000 0.334 129 G C -0.366 174.478 174.900 -0.092 0.000 1.161 129 G CA -0.047 45.022 45.100 -0.051 0.000 0.935 129 G HN 1.668 nan 8.290 nan 0.000 0.488 130 A N 0.614 123.356 122.820 -0.130 0.000 2.530 130 A HA 0.679 5.001 4.320 0.003 0.000 0.279 130 A C -0.364 177.054 177.584 -0.276 0.000 1.109 130 A CA -0.454 51.427 52.037 -0.260 0.000 0.763 130 A CB 1.140 19.944 19.000 -0.327 0.000 1.257 130 A HN 0.703 nan 8.150 nan 0.000 0.424 131 S N 1.006 116.543 115.700 -0.270 0.000 2.437 131 S HA 0.593 5.065 4.470 0.003 0.000 0.305 131 S C -0.125 174.320 174.600 -0.258 0.000 1.109 131 S CA -0.494 57.561 58.200 -0.241 0.000 1.099 131 S CB 1.460 64.554 63.200 -0.177 0.000 1.004 131 S HN 0.648 nan 8.310 nan 0.000 0.475 132 V N 4.045 123.799 119.914 -0.267 0.000 2.398 132 V HA 0.494 4.615 4.120 0.003 0.000 0.286 132 V C -0.158 175.899 176.094 -0.062 0.000 1.026 132 V CA -0.620 61.602 62.300 -0.131 0.000 0.868 132 V CB 1.400 33.160 31.823 -0.104 0.000 0.982 132 V HN 0.653 nan 8.190 nan 0.000 0.443 133 V N 3.666 123.648 119.914 0.114 0.000 2.581 133 V HA 0.523 4.645 4.120 0.003 0.000 0.303 133 V C -0.301 175.931 176.094 0.230 0.000 1.041 133 V CA -0.504 61.840 62.300 0.073 0.000 0.907 133 V CB 1.948 33.629 31.823 -0.237 0.000 0.994 133 V HN 1.010 nan 8.190 nan 0.000 0.442 134 c N 5.498 124.176 118.600 0.130 0.000 2.431 134 c HA 0.747 5.318 4.570 0.003 0.000 0.321 134 c C -1.046 173.004 174.090 -0.066 0.000 1.202 134 c CA -0.636 55.720 56.329 0.044 0.000 1.398 134 c CB 0.076 42.541 42.510 -0.076 0.000 2.047 134 c HN 0.669 nan 8.230 nan 0.000 0.465 135 F N 5.741 125.825 119.950 0.223 0.000 2.436 135 F HA 0.691 5.220 4.527 0.003 0.000 0.340 135 F C -0.093 175.777 175.800 0.117 0.000 1.113 135 F CA -0.965 57.137 58.000 0.170 0.000 1.022 135 F CB 1.491 40.621 39.000 0.216 0.000 1.128 135 F HN 0.275 nan 8.300 nan 0.000 0.466 136 L N 4.104 125.522 121.223 0.326 0.000 2.366 136 L HA 0.372 4.714 4.340 0.003 0.000 0.266 136 L C -0.512 176.594 176.870 0.394 0.000 1.010 136 L CA -0.257 54.727 54.840 0.241 0.000 0.879 136 L CB 0.709 42.815 42.059 0.078 0.000 1.228 136 L HN 0.516 nan 8.230 nan 0.000 0.439 137 N N 2.335 121.217 118.700 0.303 0.000 2.466 137 N HA 0.393 5.134 4.740 0.003 0.000 0.294 137 N C -0.453 175.185 175.510 0.213 0.000 1.129 137 N CA -0.854 52.333 53.050 0.229 0.000 0.931 137 N CB 0.764 39.319 38.487 0.114 0.000 1.193 137 N HN 0.438 nan 8.380 nan 0.000 0.500 138 N N 1.086 119.829 118.700 0.072 0.000 2.667 138 N HA -0.201 4.541 4.740 0.003 0.000 0.263 138 N C -1.342 174.225 175.510 0.096 0.000 1.038 138 N CA 0.987 54.047 53.050 0.016 0.000 0.749 138 N CB -1.316 37.191 38.487 0.033 0.000 0.892 138 N HN 0.394 nan 8.380 nan 0.000 0.546 139 F N -1.316 118.690 119.950 0.095 0.000 2.618 139 F HA 0.850 5.379 4.527 0.003 0.000 0.332 139 F C -0.434 175.528 175.800 0.269 0.000 1.061 139 F CA -1.431 56.592 58.000 0.039 0.000 0.974 139 F CB 1.283 40.139 39.000 -0.240 0.000 1.310 139 F HN 0.032 nan 8.300 nan 0.000 0.491 140 Y N 1.586 122.137 120.300 0.417 0.000 2.474 140 Y HA 0.442 4.993 4.550 0.003 0.000 0.326 140 Y C -3.004 173.218 175.900 0.536 0.000 1.160 140 Y CA -2.270 56.101 58.100 0.452 0.000 1.056 140 Y CB 2.160 40.778 38.460 0.264 0.000 1.330 140 Y HN 0.551 nan 8.280 nan 0.000 0.447 141 P HA 0.083 nan 4.420 nan 0.000 0.274 141 P C -0.275 176.998 177.300 -0.045 0.000 1.260 141 P CA -0.017 62.705 63.100 -0.631 0.000 0.793 141 P CB 0.986 32.424 31.700 -0.436 0.000 1.048 142 K N -0.514 119.645 120.400 -0.401 0.000 2.280 142 K HA -0.049 4.273 4.320 0.003 0.000 0.202 142 K C 0.049 176.707 176.600 0.097 0.000 1.047 142 K CA 0.879 56.971 56.287 -0.325 0.000 0.942 142 K CB -0.557 31.250 32.500 -1.154 0.000 0.739 142 K HN 0.313 nan 8.250 nan 0.000 0.457 143 D N 1.854 122.243 120.400 -0.018 0.000 2.382 143 D HA 0.138 4.780 4.640 0.003 0.000 0.259 143 D C -0.271 176.072 176.300 0.072 0.000 1.224 143 D CA 0.608 54.599 54.000 -0.015 0.000 0.894 143 D CB 0.896 41.641 40.800 -0.092 0.000 1.127 143 D HN 0.255 nan 8.370 nan 0.000 0.487 144 I N 1.763 122.372 120.570 0.065 0.000 2.908 144 I HA 0.187 4.359 4.170 0.003 0.000 0.300 144 I C -1.650 174.485 176.117 0.031 0.000 1.385 144 I CA -0.749 60.558 61.300 0.011 0.000 1.004 144 I CB 2.562 40.399 38.000 -0.273 0.000 1.309 144 I HN 0.179 nan 8.210 nan 0.000 0.449 145 N N 5.523 124.218 118.700 -0.009 0.000 2.284 145 N HA 0.532 5.274 4.740 0.003 0.000 0.300 145 N C -2.175 173.311 175.510 -0.040 0.000 1.047 145 N CA -0.299 52.755 53.050 0.007 0.000 0.821 145 N CB 2.772 41.259 38.487 0.001 0.000 1.337 145 N HN 0.427 nan 8.380 nan 0.000 0.482 146 V N 2.974 122.869 119.914 -0.031 0.000 2.588 146 V HA 0.535 4.657 4.120 0.003 0.000 0.304 146 V C -0.973 175.059 176.094 -0.104 0.000 1.042 146 V CA -0.668 61.562 62.300 -0.117 0.000 0.877 146 V CB 1.625 33.359 31.823 -0.148 0.000 0.996 146 V HN 0.740 nan 8.190 nan 0.000 0.425 147 K N 5.556 125.845 120.400 -0.186 0.000 2.378 147 K HA 0.474 4.796 4.320 0.003 0.000 0.252 147 K C -1.911 174.563 176.600 -0.210 0.000 0.931 147 K CA -0.647 55.577 56.287 -0.105 0.000 0.794 147 K CB 1.662 34.127 32.500 -0.058 0.000 1.181 147 K HN 0.705 nan 8.250 nan 0.000 0.425 148 W N 3.221 124.511 121.300 -0.018 0.000 2.520 148 W HA 0.421 5.083 4.660 0.003 0.000 0.323 148 W C -0.272 176.216 176.519 -0.052 0.000 1.062 148 W CA -0.578 56.755 57.345 -0.021 0.000 1.215 148 W CB 1.575 31.036 29.460 0.001 0.000 1.340 148 W HN 0.261 nan 8.180 nan 0.000 0.516 149 K N 4.117 124.616 120.400 0.166 0.000 2.426 149 K HA 0.552 4.874 4.320 0.003 0.000 0.254 149 K C -1.015 175.533 176.600 -0.088 0.000 0.936 149 K CA -0.793 55.501 56.287 0.012 0.000 0.801 149 K CB 2.054 34.527 32.500 -0.046 0.000 1.139 149 K HN 0.362 nan 8.250 nan 0.000 0.424 150 I N 2.902 123.346 120.570 -0.210 0.000 2.355 150 I HA 0.106 4.278 4.170 0.003 0.000 0.288 150 I C -0.462 175.398 176.117 -0.428 0.000 0.999 150 I CA -0.421 60.592 61.300 -0.478 0.000 1.163 150 I CB 1.459 39.114 38.000 -0.576 0.000 1.316 150 I HN 0.676 nan 8.210 nan 0.000 0.454 151 D N 5.427 125.592 120.400 -0.393 0.000 2.751 151 D HA -0.198 4.444 4.640 0.003 0.000 0.233 151 D C 1.139 177.346 176.300 -0.155 0.000 1.149 151 D CA 1.713 55.580 54.000 -0.222 0.000 0.682 151 D CB -0.863 39.856 40.800 -0.134 0.000 1.068 151 D HN 1.136 nan 8.370 nan 0.000 0.429 152 G N -1.248 107.461 108.800 -0.151 0.000 2.253 152 G HA2 -0.296 3.666 3.960 0.003 0.000 0.251 152 G HA3 -0.296 3.666 3.960 0.003 0.000 0.251 152 G C 0.352 175.198 174.900 -0.089 0.000 0.998 152 G CA 0.684 45.723 45.100 -0.101 0.000 0.621 152 G HN 0.951 nan 8.290 nan 0.000 0.524 153 S N 0.468 116.102 115.700 -0.111 0.000 2.480 153 S HA 0.519 4.991 4.470 0.003 0.000 0.286 153 S C 0.229 174.786 174.600 -0.071 0.000 1.180 153 S CA 0.145 58.293 58.200 -0.086 0.000 1.075 153 S CB 1.312 64.456 63.200 -0.094 0.000 0.996 153 S HN 0.490 nan 8.310 nan 0.000 0.487 154 E N 2.502 122.682 120.200 -0.034 0.000 2.414 154 E HA 0.099 4.451 4.350 0.003 0.000 0.263 154 E C -0.436 176.168 176.600 0.007 0.000 1.000 154 E CA -0.100 56.300 56.400 0.001 0.000 0.914 154 E CB 0.467 30.172 29.700 0.009 0.000 0.948 154 E HN 0.431 nan 8.360 nan 0.000 0.444 155 R N 2.729 123.258 120.500 0.049 0.000 2.513 155 R HA 0.156 4.498 4.340 0.003 0.000 0.301 155 R C -0.014 176.331 176.300 0.077 0.000 0.968 155 R CA -0.102 56.020 56.100 0.035 0.000 0.872 155 R CB 1.117 31.422 30.300 0.009 0.000 1.177 155 R HN 0.634 nan 8.270 nan 0.000 0.444 156 Q N 1.428 121.257 119.800 0.048 0.000 2.391 156 Q HA 0.228 4.570 4.340 0.003 0.000 0.243 156 Q C -0.316 175.704 176.000 0.033 0.000 0.874 156 Q CA 0.038 55.878 55.803 0.062 0.000 0.950 156 Q CB 0.647 29.418 28.738 0.055 0.000 1.103 156 Q HN 0.589 nan 8.270 nan 0.000 0.544 157 N N 0.197 118.903 118.700 0.010 0.000 2.525 157 N HA 0.221 4.963 4.740 0.003 0.000 0.271 157 N C 0.448 175.939 175.510 -0.032 0.000 1.194 157 N CA 0.510 53.558 53.050 -0.003 0.000 0.964 157 N CB 0.764 39.251 38.487 -0.001 0.000 1.126 157 N HN 0.284 nan 8.380 nan 0.000 0.452 158 G N 0.067 108.846 108.800 -0.035 0.000 2.143 158 G HA2 -0.245 3.717 3.960 0.003 0.000 0.248 158 G HA3 -0.245 3.717 3.960 0.003 0.000 0.248 158 G C -0.234 174.601 174.900 -0.108 0.000 0.991 158 G CA -0.151 44.909 45.100 -0.066 0.000 0.689 158 G HN 0.414 nan 8.290 nan 0.000 0.522 159 V N 1.186 121.057 119.914 -0.073 0.000 2.394 159 V HA 0.713 4.834 4.120 0.003 0.000 0.282 159 V C 0.504 176.591 176.094 -0.012 0.000 1.031 159 V CA -0.571 61.686 62.300 -0.071 0.000 0.881 159 V CB 1.723 33.556 31.823 0.018 0.000 0.982 159 V HN 0.299 nan 8.190 nan 0.000 0.451 160 L N 5.346 126.554 121.223 -0.025 0.000 2.381 160 L HA 0.626 4.968 4.340 0.003 0.000 0.274 160 L C -0.557 176.282 176.870 -0.051 0.000 0.988 160 L CA -0.543 54.286 54.840 -0.018 0.000 0.824 160 L CB 2.120 44.163 42.059 -0.027 0.000 1.263 160 L HN 0.583 nan 8.230 nan 0.000 0.410 161 N N 1.282 119.908 118.700 -0.124 0.000 2.335 161 N HA 0.546 5.288 4.740 0.003 0.000 0.304 161 N C -1.131 174.034 175.510 -0.575 0.000 1.135 161 N CA -0.488 52.330 53.050 -0.388 0.000 0.817 161 N CB 2.394 40.540 38.487 -0.569 0.000 1.294 161 N HN 0.416 nan 8.380 nan 0.000 0.497 162 S N 0.446 115.734 115.700 -0.687 0.000 2.572 162 S HA 0.557 5.029 4.470 0.003 0.000 0.274 162 S C -1.744 172.632 174.600 -0.373 0.000 1.150 162 S CA -0.759 57.214 58.200 -0.379 0.000 0.944 162 S CB 0.655 63.809 63.200 -0.076 0.000 1.071 162 S HN 0.414 nan 8.310 nan 0.000 0.479 163 W N 3.106 124.490 121.300 0.141 0.000 2.627 163 W HA 0.399 5.061 4.660 0.003 0.000 0.339 163 W C 0.599 177.202 176.519 0.139 0.000 1.058 163 W CA -0.850 56.594 57.345 0.165 0.000 1.223 163 W CB 1.611 31.167 29.460 0.159 0.000 1.389 163 W HN 0.746 nan 8.180 nan 0.000 0.541 164 T N -1.335 113.425 114.554 0.344 0.000 2.881 164 T HA 0.301 4.652 4.350 0.003 0.000 0.278 164 T C -0.225 174.628 174.700 0.255 0.000 0.982 164 T CA -0.482 61.750 62.100 0.221 0.000 0.989 164 T CB 1.487 70.426 68.868 0.119 0.000 1.058 164 T HN 0.186 nan 8.240 nan 0.000 0.529 165 D N 0.080 120.576 120.400 0.162 0.000 2.411 165 D HA 0.250 4.892 4.640 0.003 0.000 0.251 165 D C 0.130 176.445 176.300 0.024 0.000 1.201 165 D CA -0.427 53.666 54.000 0.155 0.000 0.996 165 D CB 0.369 41.227 40.800 0.097 0.000 1.101 165 D HN 0.697 nan 8.370 nan 0.000 0.504 166 Q N 0.771 120.517 119.800 -0.091 0.000 2.300 166 Q HA -0.004 4.337 4.340 0.003 0.000 0.280 166 Q C -0.808 175.037 176.000 -0.259 0.000 1.033 166 Q CA -0.192 55.316 55.803 -0.491 0.000 0.903 166 Q CB 0.554 29.050 28.738 -0.404 0.000 1.195 166 Q HN 0.343 nan 8.270 nan 0.000 0.386 167 D N 1.535 121.762 120.400 -0.288 0.000 2.455 167 D HA -0.015 4.626 4.640 0.003 0.000 0.241 167 D C 0.133 176.366 176.300 -0.111 0.000 1.138 167 D CA 0.421 54.327 54.000 -0.157 0.000 0.877 167 D CB 0.905 41.617 40.800 -0.147 0.000 1.187 167 D HN 0.527 nan 8.370 nan 0.000 0.451 168 S N 1.953 117.614 115.700 -0.065 0.000 2.522 168 S HA -0.035 4.436 4.470 0.003 0.000 0.227 168 S C 1.213 175.793 174.600 -0.034 0.000 0.986 168 S CA 0.497 58.676 58.200 -0.036 0.000 0.929 168 S CB 0.091 63.282 63.200 -0.016 0.000 0.769 168 S HN 0.406 nan 8.310 nan 0.000 0.529 169 K N 1.493 121.865 120.400 -0.046 0.000 2.225 169 K HA 0.095 4.417 4.320 0.003 0.000 0.204 169 K C 1.092 177.663 176.600 -0.049 0.000 1.047 169 K CA 1.162 57.426 56.287 -0.039 0.000 0.970 169 K CB -0.062 32.417 32.500 -0.034 0.000 0.939 169 K HN 0.310 nan 8.250 nan 0.000 0.472 170 D N -1.287 119.074 120.400 -0.065 0.000 2.398 170 D HA 0.143 4.785 4.640 0.003 0.000 0.210 170 D C -0.450 175.789 176.300 -0.102 0.000 1.094 170 D CA -0.094 53.863 54.000 -0.071 0.000 0.839 170 D CB 0.465 41.231 40.800 -0.056 0.000 0.963 170 D HN -0.081 nan 8.370 nan 0.000 0.506 171 S N -0.885 114.742 115.700 -0.122 0.000 3.476 171 S HA -0.201 4.271 4.470 0.003 0.000 0.309 171 S C 0.630 175.116 174.600 -0.189 0.000 1.222 171 S CA 1.109 59.213 58.200 -0.160 0.000 0.922 171 S CB -2.655 60.458 63.200 -0.144 0.000 1.023 171 S HN 0.844 nan 8.310 nan 0.000 0.591 172 T N -1.588 112.847 114.554 -0.197 0.000 2.910 172 T HA 0.765 5.117 4.350 0.003 0.000 0.279 172 T C -0.292 174.130 174.700 -0.464 0.000 0.989 172 T CA -0.630 61.372 62.100 -0.163 0.000 0.968 172 T CB 1.019 69.841 68.868 -0.077 0.000 1.135 172 T HN 0.172 nan 8.240 nan 0.000 0.562 173 Y N -0.934 119.148 120.300 -0.364 0.000 2.562 173 Y HA 0.682 5.234 4.550 0.003 0.000 0.343 173 Y C 0.440 175.850 175.900 -0.816 0.000 1.025 173 Y CA -0.825 56.958 58.100 -0.528 0.000 1.082 173 Y CB 2.687 40.788 38.460 -0.598 0.000 1.264 173 Y HN 0.786 nan 8.280 nan 0.000 0.478 174 S N 2.068 117.658 115.700 -0.183 0.000 2.595 174 S HA 0.724 5.196 4.470 0.003 0.000 0.281 174 S C -1.424 173.373 174.600 0.327 0.000 1.117 174 S CA -0.887 57.354 58.200 0.070 0.000 0.873 174 S CB 2.073 65.309 63.200 0.060 0.000 1.108 174 S HN 0.640 nan 8.310 nan 0.000 0.477 175 M N 1.783 121.633 119.600 0.417 0.000 2.470 175 M HA 0.566 5.047 4.480 0.003 0.000 0.285 175 M C -1.652 174.745 176.300 0.162 0.000 1.213 175 M CA -0.310 55.108 55.300 0.197 0.000 0.901 175 M CB 2.141 34.838 32.600 0.162 0.000 1.718 175 M HN 0.635 nan 8.290 nan 0.000 0.469 176 S N 1.650 117.371 115.700 0.035 0.000 2.482 176 S HA 0.728 5.199 4.470 0.003 0.000 0.303 176 S C -1.407 173.169 174.600 -0.039 0.000 1.091 176 S CA -0.414 57.858 58.200 0.119 0.000 1.057 176 S CB 1.757 65.083 63.200 0.211 0.000 1.031 176 S HN 0.694 nan 8.310 nan 0.000 0.485 177 S N 2.776 118.499 115.700 0.039 0.000 2.594 177 S HA 0.701 5.173 4.470 0.003 0.000 0.296 177 S C -1.193 173.557 174.600 0.250 0.000 1.124 177 S CA -0.402 57.885 58.200 0.145 0.000 1.011 177 S CB 1.276 64.628 63.200 0.253 0.000 1.016 177 S HN 0.734 nan 8.310 nan 0.000 0.485 178 T N 5.181 119.789 114.554 0.090 0.000 2.812 178 T HA 0.417 4.768 4.350 0.003 0.000 0.282 178 T C -0.965 173.556 174.700 -0.299 0.000 0.990 178 T CA -0.490 61.563 62.100 -0.078 0.000 0.960 178 T CB 1.085 69.894 68.868 -0.098 0.000 0.948 178 T HN 0.609 nan 8.240 nan 0.000 0.438 179 L N 5.055 125.883 121.223 -0.660 0.000 2.262 179 L HA 0.519 4.861 4.340 0.003 0.000 0.288 179 L C -0.031 176.586 176.870 -0.422 0.000 1.035 179 L CA -0.482 53.895 54.840 -0.770 0.000 0.820 179 L CB 0.698 41.903 42.059 -1.423 0.000 1.204 179 L HN 0.800 nan 8.230 nan 0.000 0.424 180 T N 3.554 117.951 114.554 -0.262 0.000 2.771 180 T HA 0.670 5.022 4.350 0.003 0.000 0.281 180 T C -0.275 174.357 174.700 -0.113 0.000 0.982 180 T CA -0.648 61.348 62.100 -0.174 0.000 0.978 180 T CB 1.533 70.325 68.868 -0.127 0.000 0.930 180 T HN 0.462 nan 8.240 nan 0.000 0.447 181 L N 2.120 123.293 121.223 -0.082 0.000 2.257 181 L HA 0.702 5.044 4.340 0.003 0.000 0.257 181 L C 0.838 177.710 176.870 0.002 0.000 1.033 181 L CA -1.436 53.401 54.840 -0.006 0.000 0.835 181 L CB 2.248 44.355 42.059 0.081 0.000 1.398 181 L HN 0.849 nan 8.230 nan 0.000 0.429 182 T N -3.320 111.257 114.554 0.039 0.000 2.849 182 T HA 0.159 4.511 4.350 0.003 0.000 0.284 182 T C 0.767 175.512 174.700 0.074 0.000 1.004 182 T CA -0.573 61.548 62.100 0.035 0.000 1.021 182 T CB 1.524 70.414 68.868 0.038 0.000 1.013 182 T HN 0.721 nan 8.240 nan 0.000 0.527 183 K N 0.411 120.847 120.400 0.060 0.000 2.057 183 K HA -0.208 4.114 4.320 0.003 0.000 0.207 183 K C 1.766 178.448 176.600 0.137 0.000 1.049 183 K CA 1.963 58.315 56.287 0.107 0.000 0.931 183 K CB -0.459 32.080 32.500 0.065 0.000 0.714 183 K HN 0.792 nan 8.250 nan 0.000 0.440 184 D N 0.491 120.941 120.400 0.084 0.000 2.116 184 D HA -0.233 4.409 4.640 0.003 0.000 0.193 184 D C 1.887 178.232 176.300 0.076 0.000 0.998 184 D CA 1.755 55.792 54.000 0.063 0.000 0.836 184 D CB -0.037 40.786 40.800 0.038 0.000 0.951 184 D HN 0.327 nan 8.370 nan 0.000 0.449 185 E N -0.846 119.419 120.200 0.108 0.000 2.051 185 E HA -0.241 4.111 4.350 0.003 0.000 0.192 185 E C 2.029 178.773 176.600 0.239 0.000 0.991 185 E CA 1.188 57.678 56.400 0.149 0.000 0.799 185 E CB -0.922 28.873 29.700 0.159 0.000 0.748 185 E HN 0.525 nan 8.360 nan 0.000 0.449 186 Y N 1.726 122.110 120.300 0.140 0.000 2.151 186 Y HA -0.196 4.356 4.550 0.003 0.000 0.284 186 Y C 1.740 177.757 175.900 0.194 0.000 1.166 186 Y CA 2.280 60.490 58.100 0.183 0.000 1.163 186 Y CB -0.110 38.367 38.460 0.028 0.000 0.974 186 Y HN 0.126 nan 8.280 nan 0.000 0.511 187 E N -0.082 120.126 120.200 0.013 0.000 2.418 187 E HA -0.120 4.232 4.350 0.003 0.000 0.197 187 E C 1.880 178.411 176.600 -0.115 0.000 1.026 187 E CA 0.498 56.845 56.400 -0.087 0.000 0.862 187 E CB -0.077 29.626 29.700 0.004 0.000 0.799 187 E HN 0.543 nan 8.360 nan 0.000 0.518 188 R N 0.311 120.729 120.500 -0.136 0.000 2.275 188 R HA 0.080 4.422 4.340 0.003 0.000 0.199 188 R C 0.736 176.683 176.300 -0.588 0.000 0.989 188 R CA 0.493 56.389 56.100 -0.340 0.000 1.016 188 R CB 0.159 30.207 30.300 -0.420 0.000 0.918 188 R HN 0.273 nan 8.270 nan 0.000 0.473 189 H N -1.304 117.740 119.070 -0.043 0.000 2.855 189 H HA 0.198 4.756 4.556 0.003 0.000 0.363 189 H C 0.299 175.587 175.328 -0.067 0.000 1.185 189 H CA -0.681 55.310 56.048 -0.095 0.000 1.174 189 H CB 2.048 31.689 29.762 -0.202 0.000 1.857 189 H HN -0.150 nan 8.280 nan 0.000 0.565 190 N N -0.362 118.350 118.700 0.020 0.000 2.646 190 N HA -0.071 4.671 4.740 0.003 0.000 0.214 190 N C 0.025 175.535 175.510 -0.001 0.000 1.042 190 N CA 0.239 53.308 53.050 0.031 0.000 0.925 190 N CB 0.610 39.101 38.487 0.006 0.000 1.383 190 N HN 0.329 nan 8.380 nan 0.000 0.439 191 S N -0.261 115.330 115.700 -0.183 0.000 2.475 191 S HA 0.354 4.825 4.470 0.003 0.000 0.281 191 S C -1.528 172.734 174.600 -0.563 0.000 1.198 191 S CA -0.438 57.609 58.200 -0.255 0.000 1.063 191 S CB -0.159 62.932 63.200 -0.181 0.000 0.972 191 S HN 0.233 nan 8.310 nan 0.000 0.486 192 Y N 2.620 122.643 120.300 -0.462 0.000 2.350 192 Y HA 0.443 4.994 4.550 0.003 0.000 0.338 192 Y C 0.486 176.202 175.900 -0.307 0.000 0.961 192 Y CA -0.615 57.234 58.100 -0.417 0.000 1.100 192 Y CB 2.325 40.356 38.460 -0.715 0.000 1.179 192 Y HN 0.510 nan 8.280 nan 0.000 0.454 193 T N 2.430 116.989 114.554 0.007 0.000 2.886 193 T HA 0.337 4.689 4.350 0.003 0.000 0.292 193 T C -1.380 173.240 174.700 -0.133 0.000 1.012 193 T CA -0.575 61.497 62.100 -0.046 0.000 0.982 193 T CB 1.330 70.146 68.868 -0.087 0.000 1.018 193 T HN 0.711 nan 8.240 nan 0.000 0.451 194 c N 3.629 122.038 118.600 -0.319 0.000 2.298 194 c HA 0.581 5.152 4.570 0.003 0.000 0.323 194 c C -0.301 173.556 174.090 -0.388 0.000 1.284 194 c CA -0.416 55.506 56.329 -0.678 0.000 1.577 194 c CB -0.630 41.440 42.510 -0.734 0.000 2.249 194 c HN 0.904 nan 8.230 nan 0.000 0.497 195 E N 3.647 123.628 120.200 -0.364 0.000 2.176 195 E HA 0.599 4.951 4.350 0.003 0.000 0.267 195 E C -0.713 175.766 176.600 -0.201 0.000 0.893 195 E CA -0.250 56.020 56.400 -0.217 0.000 0.761 195 E CB 1.936 31.546 29.700 -0.150 0.000 1.133 195 E HN 0.820 nan 8.360 nan 0.000 0.409 196 A N 2.721 125.449 122.820 -0.152 0.000 2.303 196 A HA 0.515 4.837 4.320 0.003 0.000 0.320 196 A C -0.409 177.127 177.584 -0.079 0.000 1.192 196 A CA -0.556 51.401 52.037 -0.133 0.000 0.821 196 A CB 1.155 20.067 19.000 -0.148 0.000 1.188 196 A HN 0.461 nan 8.150 nan 0.000 0.492 197 T N 3.358 117.876 114.554 -0.060 0.000 2.788 197 T HA 0.445 4.797 4.350 0.003 0.000 0.296 197 T C -0.601 174.110 174.700 0.017 0.000 1.009 197 T CA -0.085 62.001 62.100 -0.023 0.000 0.949 197 T CB 0.065 68.915 68.868 -0.031 0.000 0.946 197 T HN 0.717 nan 8.240 nan 0.000 0.453 198 H N 1.962 120.982 119.070 -0.084 0.000 2.797 198 H HA 0.355 4.913 4.556 0.003 0.000 0.372 198 H C 0.960 176.270 175.328 -0.030 0.000 1.168 198 H CA -0.765 55.236 56.048 -0.078 0.000 1.163 198 H CB 1.960 31.663 29.762 -0.098 0.000 1.778 198 H HN 0.549 nan 8.280 nan 0.000 0.551 199 K N 0.879 120.922 120.400 -0.594 0.000 2.160 199 K HA -0.147 4.174 4.320 0.003 0.000 0.206 199 K C 1.311 177.839 176.600 -0.119 0.000 1.047 199 K CA 2.190 58.273 56.287 -0.339 0.000 0.930 199 K CB -0.170 32.087 32.500 -0.405 0.000 0.720 199 K HN 0.679 nan 8.250 nan 0.000 0.450 200 T N -1.920 112.649 114.554 0.025 0.000 3.077 200 T HA -0.025 4.327 4.350 0.003 0.000 0.269 200 T C 0.777 175.535 174.700 0.096 0.000 1.146 200 T CA 0.526 62.719 62.100 0.155 0.000 1.091 200 T CB -0.016 69.041 68.868 0.315 0.000 0.892 200 T HN 0.116 nan 8.240 nan 0.000 0.533 201 S N -1.436 114.302 115.700 0.063 0.000 2.547 201 S HA 0.433 4.905 4.470 0.003 0.000 0.270 201 S C 0.735 175.344 174.600 0.014 0.000 1.150 201 S CA -0.447 57.777 58.200 0.039 0.000 0.850 201 S CB 1.472 64.699 63.200 0.046 0.000 1.118 201 S HN 0.147 nan 8.310 nan 0.000 0.461 202 T N 2.042 116.600 114.554 0.008 0.000 2.812 202 T HA 0.058 4.410 4.350 0.003 0.000 0.264 202 T C 0.887 175.585 174.700 -0.004 0.000 1.042 202 T CA 1.275 63.374 62.100 -0.002 0.000 1.140 202 T CB -0.358 68.510 68.868 -0.001 0.000 0.870 202 T HN 0.817 nan 8.240 nan 0.000 0.445 203 S N 2.294 117.994 115.700 -0.001 0.000 2.499 203 S HA 0.518 4.990 4.470 0.003 0.000 0.279 203 S C -2.875 171.720 174.600 -0.008 0.000 1.219 203 S CA -1.660 56.536 58.200 -0.006 0.000 1.062 203 S CB 1.138 64.335 63.200 -0.006 0.000 0.978 203 S HN -0.006 nan 8.310 nan 0.000 0.489 204 P HA 0.234 nan 4.420 nan 0.000 0.270 204 P C -0.691 176.589 177.300 -0.032 0.000 1.223 204 P CA -0.341 62.742 63.100 -0.029 0.000 0.785 204 P CB 0.329 32.003 31.700 -0.044 0.000 0.923 205 I N 1.340 121.885 120.570 -0.042 0.000 2.312 205 I HA 0.166 4.337 4.170 0.003 0.000 0.291 205 I C -0.244 175.833 176.117 -0.067 0.000 1.031 205 I CA -0.545 60.729 61.300 -0.043 0.000 1.293 205 I CB 0.862 38.838 38.000 -0.040 0.000 1.403 205 I HN -0.049 nan 8.210 nan 0.000 0.484 206 V N 6.836 126.715 119.914 -0.058 0.000 2.435 206 V HA 0.449 4.571 4.120 0.003 0.000 0.290 206 V C -0.119 175.939 176.094 -0.061 0.000 1.030 206 V CA -0.604 61.653 62.300 -0.072 0.000 0.881 206 V CB 1.749 33.536 31.823 -0.059 0.000 0.983 206 V HN 0.541 nan 8.190 nan 0.000 0.445 207 K N 2.712 123.065 120.400 -0.077 0.000 2.482 207 K HA 0.790 5.112 4.320 0.003 0.000 0.251 207 K C -0.676 175.907 176.600 -0.029 0.000 0.936 207 K CA -0.250 56.008 56.287 -0.048 0.000 0.791 207 K CB 2.201 34.665 32.500 -0.060 0.000 1.213 207 K HN 0.965 nan 8.250 nan 0.000 0.428 208 S N 1.193 116.906 115.700 0.022 0.000 2.656 208 S HA 0.858 5.330 4.470 0.003 0.000 0.273 208 S C -1.298 173.397 174.600 0.158 0.000 1.168 208 S CA -0.984 57.236 58.200 0.035 0.000 0.817 208 S CB 1.003 64.175 63.200 -0.047 0.000 1.146 208 S HN 0.497 nan 8.310 nan 0.000 0.475 209 F N -1.078 118.935 119.950 0.105 0.000 2.668 209 F HA 0.744 5.272 4.527 0.003 0.000 0.309 209 F C -1.580 174.312 175.800 0.154 0.000 1.117 209 F CA -1.008 57.053 58.000 0.103 0.000 0.951 209 F CB 1.021 40.077 39.000 0.094 0.000 1.323 209 F HN 0.537 nan 8.300 nan 0.000 0.451 210 N N 2.206 121.116 118.700 0.350 0.000 2.372 210 N HA 0.352 5.094 4.740 0.003 0.000 0.291 210 N C -0.627 175.115 175.510 0.388 0.000 1.024 210 N CA -0.693 52.501 53.050 0.240 0.000 0.873 210 N CB 2.499 41.064 38.487 0.129 0.000 1.206 210 N HN 0.773 nan 8.380 nan 0.000 0.486 211 R N 0.000 120.715 120.500 0.358 0.000 2.786 211 R HA 0.000 4.342 4.340 0.003 0.000 0.208 211 R CA 0.000 56.278 56.100 0.296 0.000 0.921 211 R CB 0.000 30.365 30.300 0.109 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535