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 1obq_1_B DATA FIRST_RESID 2 DATA SEQUENCE KIPDFVVPGK cASVDRNKLW AEQTPNRNSY AGVWYQFALT NNPYQLIEKc DATA SEQUENCE VRNEYSFDGK QFVIESTGIA YDGNLLKRNG KLYPNPFGEP HLSIDYENSF DATA SEQUENCE AAPLVILETD YSNYAcLYSc IDYNFGYHSD FSFIFSRSAN LADQYVKKcE DATA SEQUENCE AAFKNINVDT TRFVKTVQGS ScPYDTQKTL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.534 176.600 -0.111 0.000 0.988 2 K CA 0.000 56.237 56.287 -0.083 0.000 0.838 2 K CB 0.000 32.462 32.500 -0.064 0.000 1.064 3 I N 1.262 121.752 120.570 -0.134 0.000 2.872 3 I HA 0.351 4.530 4.170 0.014 0.000 0.291 3 I C -1.595 174.395 176.117 -0.212 0.000 1.216 3 I CA -1.088 60.104 61.300 -0.180 0.000 1.424 3 I CB 0.178 38.069 38.000 -0.180 0.000 1.351 3 I HN 0.393 nan 8.210 nan 0.000 0.592 4 P HA 0.016 nan 4.420 nan 0.000 0.266 4 P C -0.343 176.685 177.300 -0.454 0.000 1.193 4 P CA 0.055 62.857 63.100 -0.496 0.000 0.770 4 P CB 0.331 31.408 31.700 -1.038 0.000 0.836 5 D N 0.741 120.960 120.400 -0.301 0.000 2.371 5 D HA -0.143 4.505 4.640 0.014 0.000 0.221 5 D C 0.832 177.054 176.300 -0.130 0.000 0.986 5 D CA 0.710 54.616 54.000 -0.156 0.000 0.899 5 D CB -1.001 39.765 40.800 -0.057 0.000 0.902 5 D HN 0.480 nan 8.370 nan 0.000 0.530 6 F N -1.220 118.685 119.950 -0.075 0.000 2.664 6 F HA 0.419 4.952 4.527 0.010 0.000 0.303 6 F C -0.109 175.624 175.800 -0.110 0.000 1.092 6 F CA -1.051 56.859 58.000 -0.149 0.000 1.305 6 F CB -0.166 38.740 39.000 -0.156 0.000 1.054 6 F HN -0.251 nan 8.300 nan 0.000 0.565 7 V N 2.738 122.536 119.914 -0.193 0.000 2.328 7 V HA 0.472 4.600 4.120 0.014 0.000 0.278 7 V C -0.297 175.824 176.094 0.045 0.000 1.021 7 V CA -0.837 61.465 62.300 0.002 0.000 0.838 7 V CB 1.309 33.095 31.823 -0.061 0.000 0.999 7 V HN 0.070 nan 8.190 nan 0.000 0.447 8 V N 7.336 127.200 119.914 -0.084 0.000 2.604 8 V HA 0.473 4.602 4.120 0.014 0.000 0.305 8 V C -2.431 173.440 176.094 -0.372 0.000 1.043 8 V CA -2.406 59.741 62.300 -0.254 0.000 0.888 8 V CB 2.375 33.865 31.823 -0.556 0.000 0.995 8 V HN 0.626 nan 8.190 nan 0.000 0.429 9 P HA 0.346 nan 4.420 nan 0.000 0.267 9 P C 0.410 177.551 177.300 -0.265 0.000 1.200 9 P CA 1.406 64.023 63.100 -0.806 0.000 0.772 9 P CB 0.389 31.772 31.700 -0.529 0.000 0.855 10 G N 0.593 109.257 108.800 -0.226 0.000 2.757 10 G HA2 -0.137 3.831 3.960 0.014 0.000 0.638 10 G HA3 -0.137 3.831 3.960 0.014 0.000 0.638 10 G C -0.818 174.148 174.900 0.110 0.000 1.344 10 G CA -0.549 44.535 45.100 -0.027 0.000 0.855 10 G HN 0.721 nan 8.290 nan 0.000 0.537 11 K N -0.917 119.472 120.400 -0.017 0.000 2.154 11 K HA 0.559 4.888 4.320 0.014 0.000 0.264 11 K C 0.959 177.344 176.600 -0.360 0.000 1.008 11 K CA -0.122 56.106 56.287 -0.098 0.000 0.937 11 K CB 0.468 32.923 32.500 -0.076 0.000 1.002 11 K HN 0.833 nan 8.250 nan 0.000 0.469 12 c N 3.003 121.362 118.600 -0.402 0.000 2.608 12 c HA 0.171 4.749 4.570 0.014 0.000 0.407 12 c C 0.701 174.634 174.090 -0.262 0.000 1.322 12 c CA -0.237 55.810 56.329 -0.469 0.000 1.778 12 c CB -0.904 41.488 42.510 -0.197 0.000 2.654 12 c HN 0.809 nan 8.230 nan 0.000 0.622 13 A N 3.869 126.579 122.820 -0.183 0.000 2.425 13 A HA 0.415 4.743 4.320 0.014 0.000 0.242 13 A C 0.481 178.036 177.584 -0.050 0.000 1.077 13 A CA 0.085 52.064 52.037 -0.097 0.000 0.781 13 A CB 0.204 19.153 19.000 -0.086 0.000 1.020 13 A HN 0.888 nan 8.150 nan 0.000 0.494 14 S N 0.264 115.934 115.700 -0.049 0.000 2.523 14 S HA 0.316 4.795 4.470 0.014 0.000 0.275 14 S C 0.633 175.212 174.600 -0.034 0.000 1.281 14 S CA -0.481 57.701 58.200 -0.030 0.000 1.050 14 S CB 1.096 64.279 63.200 -0.028 0.000 0.937 14 S HN 0.567 nan 8.310 nan 0.000 0.492 15 V N 2.721 122.625 119.914 -0.017 0.000 3.380 15 V HA 0.125 4.253 4.120 0.014 0.000 0.307 15 V C -0.475 175.612 176.094 -0.011 0.000 1.434 15 V CA -0.100 62.183 62.300 -0.030 0.000 1.075 15 V CB -0.490 31.331 31.823 -0.004 0.000 0.954 15 V HN 0.943 nan 8.190 nan 0.000 0.444 16 D N 0.385 120.786 120.400 0.003 0.000 2.718 16 D HA -0.195 4.454 4.640 0.014 0.000 0.242 16 D C 1.317 177.642 176.300 0.041 0.000 1.123 16 D CA 0.535 54.544 54.000 0.015 0.000 0.690 16 D CB -0.738 40.064 40.800 0.003 0.000 1.059 16 D HN 0.405 nan 8.370 nan 0.000 0.429 17 R N 0.164 120.698 120.500 0.057 0.000 2.096 17 R HA -0.084 4.264 4.340 0.014 0.000 0.235 17 R C 1.924 178.300 176.300 0.127 0.000 1.127 17 R CA 0.927 57.089 56.100 0.103 0.000 0.968 17 R CB -0.048 30.318 30.300 0.110 0.000 0.861 17 R HN 0.315 nan 8.270 nan 0.000 0.440 18 N N 0.909 119.656 118.700 0.077 0.000 2.120 18 N HA -0.191 4.557 4.740 0.014 0.000 0.188 18 N C 1.648 177.240 175.510 0.136 0.000 1.024 18 N CA 1.033 54.136 53.050 0.090 0.000 0.852 18 N CB -0.139 38.370 38.487 0.036 0.000 1.003 18 N HN 0.262 nan 8.380 nan 0.000 0.424 19 K N 1.472 121.927 120.400 0.091 0.000 2.032 19 K HA -0.100 4.228 4.320 0.014 0.000 0.209 19 K C 2.150 178.806 176.600 0.094 0.000 1.048 19 K CA 0.905 57.240 56.287 0.079 0.000 0.927 19 K CB -0.152 32.375 32.500 0.045 0.000 0.712 19 K HN 0.083 nan 8.250 nan 0.000 0.441 20 L N -0.047 121.237 121.223 0.102 0.000 2.017 20 L HA -0.216 4.132 4.340 0.014 0.000 0.208 20 L C 2.617 179.569 176.870 0.136 0.000 1.073 20 L CA 1.430 56.326 54.840 0.094 0.000 0.745 20 L CB -0.722 41.387 42.059 0.083 0.000 0.894 20 L HN 0.490 nan 8.230 nan 0.000 0.432 21 W N 1.230 122.538 121.300 0.013 0.000 2.338 21 W HA -0.257 4.411 4.660 0.013 0.000 0.304 21 W C 2.477 179.008 176.519 0.020 0.000 1.212 21 W CA 1.958 59.315 57.345 0.020 0.000 1.264 21 W CB -0.070 29.407 29.460 0.028 0.000 1.142 21 W HN 0.205 nan 8.180 nan 0.000 0.512 22 A N 0.631 123.589 122.820 0.231 0.000 1.902 22 A HA -0.246 4.083 4.320 0.014 0.000 0.217 22 A C 1.844 179.443 177.584 0.025 0.000 1.181 22 A CA 1.943 54.053 52.037 0.121 0.000 0.623 22 A CB -0.937 18.137 19.000 0.123 0.000 0.818 22 A HN 0.471 nan 8.150 nan 0.000 0.443 23 E N -0.418 119.799 120.200 0.028 0.000 2.051 23 E HA -0.231 4.128 4.350 0.014 0.000 0.192 23 E C 2.217 178.807 176.600 -0.016 0.000 0.991 23 E CA 1.574 57.980 56.400 0.011 0.000 0.799 23 E CB -0.191 29.525 29.700 0.026 0.000 0.748 23 E HN 0.797 nan 8.360 nan 0.000 0.449 24 Q N -0.215 119.546 119.800 -0.064 0.000 2.354 24 Q HA 0.019 4.367 4.340 0.014 0.000 0.203 24 Q C 2.056 177.932 176.000 -0.207 0.000 0.933 24 Q CA 0.797 56.548 55.803 -0.087 0.000 0.901 24 Q CB 0.206 28.873 28.738 -0.118 0.000 1.007 24 Q HN 0.106 nan 8.270 nan 0.000 0.495 25 T N 2.187 116.544 114.554 -0.328 0.000 2.653 25 T HA -0.134 4.225 4.350 0.014 0.000 0.268 25 T C -0.907 173.667 174.700 -0.210 0.000 1.035 25 T CA 1.553 63.428 62.100 -0.375 0.000 1.154 25 T CB -1.000 67.592 68.868 -0.460 0.000 0.862 25 T HN 0.239 nan 8.240 nan 0.000 0.441 26 P HA 0.087 nan 4.420 nan 0.000 0.229 26 P C 0.406 177.611 177.300 -0.158 0.000 1.160 26 P CA 0.826 63.856 63.100 -0.117 0.000 0.777 26 P CB -0.059 31.590 31.700 -0.084 0.000 0.814 27 N N -1.074 117.498 118.700 -0.214 0.000 2.251 27 N HA 0.139 4.887 4.740 0.014 0.000 0.217 27 N C 1.330 176.636 175.510 -0.340 0.000 1.124 27 N CA -0.334 52.503 53.050 -0.355 0.000 0.843 27 N CB 0.059 38.194 38.487 -0.587 0.000 1.024 27 N HN -0.056 nan 8.380 nan 0.000 0.501 28 R N 0.740 121.069 120.500 -0.285 0.000 2.105 28 R HA -0.112 4.236 4.340 0.014 0.000 0.239 28 R C 1.495 177.522 176.300 -0.455 0.000 1.135 28 R CA 0.853 56.730 56.100 -0.373 0.000 0.967 28 R CB -0.453 29.400 30.300 -0.746 0.000 0.861 28 R HN 0.455 nan 8.270 nan 0.000 0.442 29 N N 0.532 118.987 118.700 -0.407 0.000 2.289 29 N HA -0.096 4.652 4.740 0.014 0.000 0.184 29 N C 1.018 176.497 175.510 -0.051 0.000 1.016 29 N CA 0.945 53.885 53.050 -0.182 0.000 0.872 29 N CB 0.128 38.599 38.487 -0.026 0.000 0.973 29 N HN 0.069 nan 8.380 nan 0.000 0.433 30 S N -0.652 114.971 115.700 -0.128 0.000 2.522 30 S HA -0.051 4.428 4.470 0.014 0.000 0.227 30 S C 1.207 175.913 174.600 0.177 0.000 0.986 30 S CA -0.034 58.106 58.200 -0.100 0.000 0.929 30 S CB -0.106 62.837 63.200 -0.428 0.000 0.769 30 S HN 0.445 nan 8.310 nan 0.000 0.529 31 Y N 2.358 122.769 120.300 0.185 0.000 2.519 31 Y HA 0.427 4.985 4.550 0.013 0.000 0.287 31 Y C 1.147 177.204 175.900 0.262 0.000 1.128 31 Y CA -0.316 57.987 58.100 0.339 0.000 1.282 31 Y CB -0.405 38.179 38.460 0.207 0.000 1.027 31 Y HN 0.203 nan 8.280 nan 0.000 0.551 32 A N 0.235 123.226 122.820 0.285 0.000 2.346 32 A HA 0.520 4.849 4.320 0.014 0.000 0.255 32 A C 1.037 178.614 177.584 -0.012 0.000 1.113 32 A CA 0.593 52.793 52.037 0.272 0.000 0.798 32 A CB -0.894 18.307 19.000 0.335 0.000 1.073 32 A HN 0.925 nan 8.150 nan 0.000 0.502 33 G N -2.264 106.556 108.800 0.034 0.000 2.500 33 G HA2 0.165 4.133 3.960 0.014 0.000 0.209 33 G HA3 0.165 4.133 3.960 0.014 0.000 0.209 33 G C -0.566 174.219 174.900 -0.192 0.000 1.283 33 G CA -0.390 44.639 45.100 -0.119 0.000 0.960 33 G HN 1.634 nan 8.290 nan 0.000 0.528 34 V N 0.112 119.831 119.914 -0.325 0.000 2.465 34 V HA 0.659 4.788 4.120 0.014 0.000 0.279 34 V C -0.341 175.425 176.094 -0.546 0.000 1.045 34 V CA 0.150 62.236 62.300 -0.357 0.000 0.938 34 V CB 1.117 32.733 31.823 -0.345 0.000 0.986 34 V HN 0.621 nan 8.190 nan 0.000 0.467 35 W N 3.401 124.441 121.300 -0.433 0.000 2.739 35 W HA 0.613 5.281 4.660 0.013 0.000 0.331 35 W C -0.864 175.246 176.519 -0.681 0.000 1.049 35 W CA -0.588 56.465 57.345 -0.488 0.000 1.234 35 W CB 1.472 30.581 29.460 -0.584 0.000 1.404 35 W HN 0.455 nan 8.180 nan 0.000 0.477 36 Y N 1.609 121.877 120.300 -0.054 0.000 2.308 36 Y HA 0.199 4.757 4.550 0.013 0.000 0.329 36 Y C 0.640 176.506 175.900 -0.057 0.000 1.111 36 Y CA -0.790 57.271 58.100 -0.066 0.000 1.179 36 Y CB 1.153 39.619 38.460 0.010 0.000 1.201 36 Y HN 0.286 nan 8.280 nan 0.000 0.483 37 Q N 3.399 123.261 119.800 0.102 0.000 2.307 37 Q HA 0.058 4.406 4.340 0.014 0.000 0.261 37 Q C 0.002 176.235 176.000 0.389 0.000 1.051 37 Q CA -0.080 55.890 55.803 0.279 0.000 0.911 37 Q CB 0.251 29.166 28.738 0.296 0.000 1.227 37 Q HN 0.894 nan 8.270 nan 0.000 0.418 38 F N 3.957 124.103 119.950 0.327 0.000 2.219 38 F HA 0.333 4.870 4.527 0.017 0.000 0.294 38 F C 0.036 175.975 175.800 0.231 0.000 1.086 38 F CA 0.843 58.995 58.000 0.253 0.000 1.330 38 F CB 0.568 39.711 39.000 0.238 0.000 1.047 38 F HN 0.571 nan 8.300 nan 0.000 0.495 39 A N 0.191 123.209 122.820 0.330 0.000 2.608 39 A HA 0.646 4.974 4.320 0.014 0.000 0.292 39 A C -1.762 176.084 177.584 0.438 0.000 1.066 39 A CA -0.266 51.924 52.037 0.254 0.000 0.676 39 A CB 1.090 20.223 19.000 0.222 0.000 1.277 39 A HN 0.544 nan 8.150 nan 0.000 0.413 40 L N -1.059 120.372 121.223 0.348 0.000 2.622 40 L HA 0.927 5.275 4.340 0.014 0.000 0.258 40 L C -0.311 176.442 176.870 -0.194 0.000 0.996 40 L CA -0.492 54.396 54.840 0.080 0.000 0.858 40 L CB 1.941 43.991 42.059 -0.014 0.000 1.449 40 L HN 0.958 nan 8.230 nan 0.000 0.411 41 T N -1.309 112.918 114.554 -0.544 0.000 2.913 41 T HA 0.274 4.632 4.350 0.014 0.000 0.287 41 T C 0.295 174.868 174.700 -0.212 0.000 1.008 41 T CA -0.505 61.307 62.100 -0.481 0.000 1.067 41 T CB 0.826 69.306 68.868 -0.647 0.000 0.996 41 T HN 0.731 nan 8.240 nan 0.000 0.513 42 N N 2.483 121.130 118.700 -0.089 0.000 2.223 42 N HA -0.085 4.663 4.740 0.014 0.000 0.271 42 N C -0.705 174.774 175.510 -0.052 0.000 1.315 42 N CA 0.578 53.632 53.050 0.006 0.000 0.835 42 N CB -0.481 38.102 38.487 0.159 0.000 1.066 42 N HN 0.742 nan 8.380 nan 0.000 0.486 43 N N 4.397 123.044 118.700 -0.089 0.000 2.519 43 N HA 0.315 5.063 4.740 0.014 0.000 0.286 43 N C -2.382 172.963 175.510 -0.275 0.000 1.079 43 N CA -1.567 51.388 53.050 -0.158 0.000 0.878 43 N CB 1.803 40.275 38.487 -0.025 0.000 1.375 43 N HN 0.350 nan 8.380 nan 0.000 0.514 44 P HA 0.081 nan 4.420 nan 0.000 0.245 44 P C 0.052 177.048 177.300 -0.506 0.000 1.212 44 P CA 0.596 63.373 63.100 -0.539 0.000 0.774 44 P CB 0.079 31.385 31.700 -0.657 0.000 0.999 45 Y N -0.773 119.423 120.300 -0.172 0.000 2.444 45 Y HA 0.259 4.819 4.550 0.018 0.000 0.249 45 Y C 1.306 177.162 175.900 -0.073 0.000 1.134 45 Y CA -0.492 57.557 58.100 -0.086 0.000 1.261 45 Y CB -0.197 38.215 38.460 -0.080 0.000 1.143 45 Y HN -0.067 nan 8.280 nan 0.000 0.523 46 Q N 1.582 121.432 119.800 0.083 0.000 2.361 46 Q HA 0.224 4.572 4.340 0.014 0.000 0.250 46 Q C 0.220 176.326 176.000 0.177 0.000 1.023 46 Q CA 0.361 56.224 55.803 0.100 0.000 0.915 46 Q CB 0.454 29.287 28.738 0.159 0.000 1.238 46 Q HN 0.534 nan 8.270 nan 0.000 0.451 47 L N 3.703 125.005 121.223 0.132 0.000 2.492 47 L HA 0.196 4.544 4.340 0.014 0.000 0.223 47 L C 0.272 177.264 176.870 0.204 0.000 1.132 47 L CA 0.219 55.177 54.840 0.197 0.000 0.850 47 L CB 0.016 42.146 42.059 0.119 0.000 0.966 47 L HN 0.607 nan 8.230 nan 0.000 0.454 48 I N -0.170 120.462 120.570 0.104 0.000 2.330 48 I HA 0.054 4.233 4.170 0.014 0.000 0.289 48 I C 1.135 177.191 176.117 -0.101 0.000 1.001 48 I CA 0.012 61.315 61.300 0.004 0.000 1.193 48 I CB 1.883 39.898 38.000 0.024 0.000 1.345 48 I HN 0.035 nan 8.210 nan 0.000 0.461 49 E N 5.873 125.858 120.200 -0.360 0.000 2.102 49 E HA 0.071 4.429 4.350 0.014 0.000 0.190 49 E C 0.061 176.527 176.600 -0.222 0.000 0.971 49 E CA 0.879 56.943 56.400 -0.560 0.000 0.821 49 E CB 0.604 29.660 29.700 -1.073 0.000 0.777 49 E HN 0.532 nan 8.360 nan 0.000 0.460 50 K N -1.370 118.941 120.400 -0.148 0.000 2.443 50 K HA 0.368 4.696 4.320 0.014 0.000 0.251 50 K C -0.537 176.067 176.600 0.007 0.000 0.972 50 K CA -0.518 55.733 56.287 -0.060 0.000 0.833 50 K CB 2.163 34.614 32.500 -0.082 0.000 1.317 50 K HN 0.081 nan 8.250 nan 0.000 0.441 51 c N 0.444 119.085 118.600 0.068 0.000 4.432 51 c HA -0.117 4.462 4.570 0.014 0.000 0.294 51 c C 0.468 174.718 174.090 0.267 0.000 1.398 51 c CA -0.358 56.074 56.329 0.172 0.000 1.988 51 c CB -2.949 39.570 42.510 0.015 0.000 1.251 51 c HN 0.517 nan 8.230 nan 0.000 0.791 52 V N 1.677 121.709 119.914 0.197 0.000 2.485 52 V HA 0.238 4.367 4.120 0.014 0.000 0.287 52 V C 0.693 176.860 176.094 0.121 0.000 1.022 52 V CA 0.890 63.274 62.300 0.139 0.000 1.067 52 V CB 0.779 32.669 31.823 0.113 0.000 0.967 52 V HN 0.544 nan 8.190 nan 0.000 0.479 53 R N 4.659 125.175 120.500 0.027 0.000 2.502 53 R HA 0.393 4.741 4.340 0.014 0.000 0.300 53 R C -1.109 175.091 176.300 -0.167 0.000 0.984 53 R CA -0.571 55.414 56.100 -0.192 0.000 0.882 53 R CB 1.062 31.285 30.300 -0.127 0.000 1.180 53 R HN 0.756 nan 8.270 nan 0.000 0.444 54 N N 3.231 121.799 118.700 -0.219 0.000 2.417 54 N HA 0.123 4.872 4.740 0.014 0.000 0.274 54 N C -1.289 174.238 175.510 0.028 0.000 0.987 54 N CA -0.453 52.571 53.050 -0.043 0.000 0.912 54 N CB 2.268 40.801 38.487 0.076 0.000 1.177 54 N HN 0.607 nan 8.380 nan 0.000 0.490 55 E N 2.654 122.861 120.200 0.011 0.000 2.113 55 E HA 0.227 4.586 4.350 0.014 0.000 0.273 55 E C -1.205 175.451 176.600 0.093 0.000 0.924 55 E CA -0.487 55.945 56.400 0.053 0.000 0.764 55 E CB 0.623 30.313 29.700 -0.017 0.000 1.104 55 E HN 0.350 nan 8.360 nan 0.000 0.406 56 Y N 1.974 122.313 120.300 0.064 0.000 2.341 56 Y HA 0.330 4.888 4.550 0.014 0.000 0.337 56 Y C -0.119 175.922 175.900 0.236 0.000 1.014 56 Y CA -0.506 57.704 58.100 0.183 0.000 1.111 56 Y CB 2.162 40.738 38.460 0.194 0.000 1.194 56 Y HN 0.347 nan 8.280 nan 0.000 0.462 57 S N 4.081 120.007 115.700 0.376 0.000 2.502 57 S HA 0.441 4.920 4.470 0.014 0.000 0.304 57 S C -1.474 173.351 174.600 0.374 0.000 1.097 57 S CA -0.646 57.736 58.200 0.302 0.000 1.045 57 S CB 0.878 64.167 63.200 0.149 0.000 1.019 57 S HN 0.435 nan 8.310 nan 0.000 0.481 58 F N 4.064 124.072 119.950 0.096 0.000 2.404 58 F HA 0.409 4.944 4.527 0.013 0.000 0.354 58 F C 0.477 176.190 175.800 -0.144 0.000 1.122 58 F CA -1.485 56.398 58.000 -0.195 0.000 1.080 58 F CB 1.063 39.891 39.000 -0.287 0.000 1.131 58 F HN 0.632 nan 8.300 nan 0.000 0.471 59 D N 2.507 122.538 120.400 -0.614 0.000 2.388 59 D HA 0.294 4.942 4.640 0.014 0.000 0.221 59 D C 1.390 177.284 176.300 -0.677 0.000 1.133 59 D CA 0.498 54.217 54.000 -0.468 0.000 0.831 59 D CB 0.291 40.935 40.800 -0.259 0.000 0.962 59 D HN 0.826 nan 8.370 nan 0.000 0.502 60 G N 1.556 109.520 108.800 -1.394 0.000 2.397 60 G HA2 -0.371 3.598 3.960 0.014 0.000 0.211 60 G HA3 -0.371 3.598 3.960 0.014 0.000 0.211 60 G C 1.123 175.574 174.900 -0.749 0.000 1.077 60 G CA 0.401 44.934 45.100 -0.944 0.000 0.649 60 G HN 0.582 nan 8.290 nan 0.000 0.511 61 K N 0.601 120.658 120.400 -0.572 0.000 2.306 61 K HA 0.378 4.707 4.320 0.014 0.000 0.200 61 K C 1.164 177.699 176.600 -0.108 0.000 1.083 61 K CA 1.007 57.151 56.287 -0.238 0.000 0.959 61 K CB 0.060 32.478 32.500 -0.137 0.000 0.994 61 K HN 0.698 nan 8.250 nan 0.000 0.492 62 Q N -0.187 119.510 119.800 -0.172 0.000 2.605 62 Q HA 0.439 4.788 4.340 0.014 0.000 0.296 62 Q C -1.302 174.718 176.000 0.032 0.000 1.056 62 Q CA -1.082 54.773 55.803 0.088 0.000 0.778 62 Q CB 1.191 30.024 28.738 0.158 0.000 1.497 62 Q HN -0.002 nan 8.270 nan 0.000 0.443 63 F N 0.115 120.258 119.950 0.322 0.000 2.450 63 F HA 0.539 5.075 4.527 0.014 0.000 0.332 63 F C -0.353 175.513 175.800 0.111 0.000 1.093 63 F CA -0.961 57.223 58.000 0.307 0.000 1.003 63 F CB 2.050 41.306 39.000 0.427 0.000 1.151 63 F HN 0.262 nan 8.300 nan 0.000 0.474 64 V N 4.633 124.677 119.914 0.218 0.000 2.427 64 V HA 0.441 4.570 4.120 0.014 0.000 0.286 64 V C -0.031 176.029 176.094 -0.057 0.000 1.034 64 V CA -0.637 61.693 62.300 0.049 0.000 0.893 64 V CB 1.437 33.271 31.823 0.019 0.000 0.982 64 V HN 0.515 nan 8.190 nan 0.000 0.452 65 I N 4.029 124.476 120.570 -0.204 0.000 2.509 65 I HA 0.498 4.676 4.170 0.014 0.000 0.293 65 I C -0.204 175.790 176.117 -0.205 0.000 1.020 65 I CA -0.466 60.633 61.300 -0.334 0.000 1.088 65 I CB 2.103 39.769 38.000 -0.558 0.000 1.267 65 I HN 0.556 nan 8.210 nan 0.000 0.430 66 E N 4.275 124.399 120.200 -0.127 0.000 2.182 66 E HA 0.400 4.758 4.350 0.014 0.000 0.258 66 E C -1.227 175.363 176.600 -0.016 0.000 0.879 66 E CA -0.477 55.892 56.400 -0.052 0.000 0.754 66 E CB 1.952 31.635 29.700 -0.028 0.000 1.162 66 E HN 0.472 nan 8.360 nan 0.000 0.419 67 S N 2.010 117.740 115.700 0.051 0.000 2.442 67 S HA 0.467 4.946 4.470 0.014 0.000 0.297 67 S C -0.057 174.584 174.600 0.067 0.000 1.131 67 S CA -0.669 57.580 58.200 0.082 0.000 1.092 67 S CB 1.215 64.525 63.200 0.184 0.000 0.998 67 S HN 0.582 nan 8.310 nan 0.000 0.478 68 T N -0.094 114.489 114.554 0.049 0.000 2.906 68 T HA 0.964 5.323 4.350 0.014 0.000 0.295 68 T C 0.050 174.792 174.700 0.070 0.000 1.075 68 T CA -0.483 61.651 62.100 0.058 0.000 1.005 68 T CB 1.983 70.886 68.868 0.058 0.000 1.136 68 T HN 0.914 nan 8.240 nan 0.000 0.498 69 G N 0.364 109.200 108.800 0.060 0.000 2.344 69 G HA2 0.412 4.380 3.960 0.014 0.000 0.282 69 G HA3 0.412 4.380 3.960 0.014 0.000 0.282 69 G C -1.823 173.086 174.900 0.015 0.000 1.281 69 G CA -0.961 44.171 45.100 0.054 0.000 0.877 69 G HN 0.934 nan 8.290 nan 0.000 0.494 70 I N 2.020 122.580 120.570 -0.018 0.000 2.315 70 I HA 0.533 4.712 4.170 0.014 0.000 0.291 70 I C 1.114 177.184 176.117 -0.078 0.000 1.006 70 I CA -0.496 60.779 61.300 -0.042 0.000 1.265 70 I CB 1.350 39.315 38.000 -0.058 0.000 1.387 70 I HN 0.772 nan 8.210 nan 0.000 0.475 71 A N 5.449 128.246 122.820 -0.038 0.000 2.346 71 A HA 0.142 4.471 4.320 0.014 0.000 0.255 71 A C 0.580 178.123 177.584 -0.069 0.000 1.113 71 A CA 0.189 52.211 52.037 -0.025 0.000 0.798 71 A CB 0.023 19.059 19.000 0.059 0.000 1.073 71 A HN 0.719 nan 8.150 nan 0.000 0.502 72 Y N -0.118 120.194 120.300 0.019 0.000 2.403 72 Y HA -0.183 4.370 4.550 0.006 0.000 0.291 72 Y C 1.913 177.820 175.900 0.013 0.000 1.143 72 Y CA 2.011 60.120 58.100 0.015 0.000 1.257 72 Y CB -0.110 38.358 38.460 0.013 0.000 0.984 72 Y HN 0.795 nan 8.280 nan 0.000 0.550 73 D N -1.834 118.653 120.400 0.145 0.000 2.349 73 D HA 0.095 4.743 4.640 0.014 0.000 0.224 73 D C 1.849 178.176 176.300 0.045 0.000 1.029 73 D CA 0.897 54.948 54.000 0.084 0.000 0.879 73 D CB -0.174 40.669 40.800 0.070 0.000 0.906 73 D HN 0.299 nan 8.370 nan 0.000 0.528 74 G N -0.427 108.387 108.800 0.023 0.000 2.194 74 G HA2 -0.261 3.707 3.960 0.014 0.000 0.236 74 G HA3 -0.261 3.707 3.960 0.014 0.000 0.236 74 G C 0.153 175.054 174.900 0.002 0.000 0.987 74 G CA -0.114 44.987 45.100 0.003 0.000 0.635 74 G HN 0.405 nan 8.290 nan 0.000 0.520 75 N N 0.193 118.901 118.700 0.013 0.000 2.493 75 N HA 0.534 5.282 4.740 0.014 0.000 0.275 75 N C 0.648 176.164 175.510 0.010 0.000 1.186 75 N CA -0.351 52.707 53.050 0.013 0.000 0.978 75 N CB 0.895 39.396 38.487 0.023 0.000 1.184 75 N HN 0.257 nan 8.380 nan 0.000 0.487 76 L N 1.314 122.544 121.223 0.012 0.000 2.439 76 L HA 0.275 4.623 4.340 0.014 0.000 0.269 76 L C -0.202 176.683 176.870 0.026 0.000 1.179 76 L CA -0.233 54.617 54.840 0.016 0.000 0.828 76 L CB 0.375 42.443 42.059 0.016 0.000 1.106 76 L HN 0.273 nan 8.230 nan 0.000 0.467 77 L N 3.647 124.889 121.223 0.032 0.000 2.482 77 L HA 0.453 4.802 4.340 0.014 0.000 0.263 77 L C -0.864 176.034 176.870 0.048 0.000 0.957 77 L CA -0.370 54.495 54.840 0.042 0.000 0.836 77 L CB 1.858 43.945 42.059 0.047 0.000 1.324 77 L HN 0.483 nan 8.230 nan 0.000 0.406 78 K N 4.402 124.832 120.400 0.051 0.000 2.292 78 K HA 0.695 5.023 4.320 0.014 0.000 0.257 78 K C -1.206 175.438 176.600 0.074 0.000 0.940 78 K CA -0.732 55.589 56.287 0.055 0.000 0.811 78 K CB 1.155 33.680 32.500 0.041 0.000 1.120 78 K HN 0.597 nan 8.250 nan 0.000 0.428 79 R N 3.002 123.564 120.500 0.104 0.000 2.621 79 R HA 0.333 4.682 4.340 0.014 0.000 0.292 79 R C -0.904 175.476 176.300 0.133 0.000 0.969 79 R CA -0.994 55.202 56.100 0.160 0.000 0.887 79 R CB 1.541 31.989 30.300 0.246 0.000 1.180 79 R HN 0.674 nan 8.270 nan 0.000 0.450 80 N N 0.783 119.512 118.700 0.047 0.000 2.426 80 N HA 0.436 5.184 4.740 0.014 0.000 0.275 80 N C -0.185 175.099 175.510 -0.376 0.000 1.019 80 N CA -0.003 52.987 53.050 -0.100 0.000 0.941 80 N CB 2.216 40.665 38.487 -0.065 0.000 1.123 80 N HN 0.733 nan 8.380 nan 0.000 0.486 81 G N 0.784 109.200 108.800 -0.640 0.000 2.658 81 G HA2 0.644 4.613 3.960 0.014 0.000 0.292 81 G HA3 0.644 4.613 3.960 0.014 0.000 0.292 81 G C -0.937 173.674 174.900 -0.480 0.000 1.320 81 G CA -0.485 43.975 45.100 -1.067 0.000 0.933 81 G HN 0.339 nan 8.290 nan 0.000 0.476 82 K N -0.818 119.380 120.400 -0.336 0.000 2.482 82 K HA 0.636 4.964 4.320 0.014 0.000 0.257 82 K C -1.871 174.710 176.600 -0.031 0.000 0.969 82 K CA -0.832 55.425 56.287 -0.050 0.000 0.842 82 K CB 2.863 35.475 32.500 0.186 0.000 1.359 82 K HN 0.281 nan 8.250 nan 0.000 0.441 83 L N 3.092 124.402 121.223 0.145 0.000 2.441 83 L HA 0.488 4.836 4.340 0.014 0.000 0.270 83 L C -1.900 175.161 176.870 0.319 0.000 0.973 83 L CA -0.307 54.610 54.840 0.129 0.000 0.842 83 L CB 1.058 43.274 42.059 0.261 0.000 1.239 83 L HN 0.637 nan 8.230 nan 0.000 0.406 84 Y N 3.007 123.443 120.300 0.227 0.000 2.597 84 Y HA 0.881 5.439 4.550 0.014 0.000 0.340 84 Y C -2.962 173.067 175.900 0.215 0.000 1.097 84 Y CA -3.334 54.888 58.100 0.204 0.000 1.037 84 Y CB 0.506 39.036 38.460 0.117 0.000 1.305 84 Y HN 0.390 nan 8.280 nan 0.000 0.463 85 P HA -0.027 nan 4.420 nan 0.000 0.267 85 P C -0.258 177.220 177.300 0.297 0.000 1.200 85 P CA 0.007 63.344 63.100 0.396 0.000 0.772 85 P CB 0.545 32.485 31.700 0.400 0.000 0.855 86 N N 4.033 122.809 118.700 0.127 0.000 2.412 86 N HA -0.028 4.721 4.740 0.014 0.000 0.258 86 N C -1.535 174.018 175.510 0.071 0.000 1.236 86 N CA -0.934 52.157 53.050 0.067 0.000 0.882 86 N CB 0.383 38.722 38.487 -0.246 0.000 1.066 86 N HN 0.174 nan 8.380 nan 0.000 0.465 87 P HA 0.007 nan 4.420 nan 0.000 0.234 87 P C 0.221 177.318 177.300 -0.338 0.000 1.167 87 P CA 0.904 63.919 63.100 -0.141 0.000 0.763 87 P CB -0.028 31.523 31.700 -0.248 0.000 0.835 88 F N -1.239 118.696 119.950 -0.026 0.000 2.765 88 F HA 0.332 4.866 4.527 0.013 0.000 0.302 88 F C 1.831 177.581 175.800 -0.082 0.000 1.111 88 F CA 0.635 58.608 58.000 -0.044 0.000 1.359 88 F CB -0.545 38.432 39.000 -0.038 0.000 1.097 88 F HN -0.006 nan 8.300 nan 0.000 0.577 89 G N 0.399 109.197 108.800 -0.003 0.000 2.157 89 G HA2 -0.275 3.693 3.960 0.014 0.000 0.248 89 G HA3 -0.275 3.693 3.960 0.014 0.000 0.248 89 G C 0.091 174.870 174.900 -0.202 0.000 0.979 89 G CA -0.302 44.745 45.100 -0.088 0.000 0.650 89 G HN 0.375 nan 8.290 nan 0.000 0.529 90 E N 1.268 121.326 120.200 -0.235 0.000 2.398 90 E HA 0.327 4.686 4.350 0.014 0.000 0.263 90 E C -1.837 174.385 176.600 -0.630 0.000 1.046 90 E CA -1.196 54.988 56.400 -0.360 0.000 0.908 90 E CB 0.949 30.425 29.700 -0.373 0.000 0.963 90 E HN 0.145 nan 8.360 nan 0.000 0.431 91 P HA 0.045 nan 4.420 nan 0.000 0.226 91 P C -1.498 175.614 177.300 -0.313 0.000 1.783 91 P CA 0.273 62.822 63.100 -0.920 0.000 0.980 91 P CB -0.320 31.041 31.700 -0.566 0.000 1.967 92 H N -0.742 118.210 119.070 -0.198 0.000 2.948 92 H HA 0.604 5.169 4.556 0.014 0.000 0.315 92 H C -1.190 174.288 175.328 0.250 0.000 1.360 92 H CA -1.171 54.978 56.048 0.169 0.000 1.125 92 H CB 0.162 29.979 29.762 0.092 0.000 1.844 92 H HN -0.152 nan 8.280 nan 0.000 0.529 93 L N 0.636 122.121 121.223 0.436 0.000 2.352 93 L HA 0.626 4.974 4.340 0.014 0.000 0.269 93 L C -0.225 176.757 176.870 0.185 0.000 1.034 93 L CA -0.959 54.048 54.840 0.279 0.000 0.806 93 L CB 1.937 44.110 42.059 0.191 0.000 1.244 93 L HN 0.623 nan 8.230 nan 0.000 0.447 94 S N 1.685 117.360 115.700 -0.042 0.000 2.451 94 S HA 0.535 5.013 4.470 0.014 0.000 0.301 94 S C -0.594 173.790 174.600 -0.360 0.000 1.116 94 S CA -0.403 57.677 58.200 -0.201 0.000 1.093 94 S CB 1.614 64.608 63.200 -0.344 0.000 1.017 94 S HN 0.363 nan 8.310 nan 0.000 0.482 95 I N 3.071 123.516 120.570 -0.209 0.000 2.359 95 I HA 0.527 4.705 4.170 0.014 0.000 0.294 95 I C -1.031 174.994 176.117 -0.152 0.000 0.987 95 I CA -0.174 61.032 61.300 -0.155 0.000 1.225 95 I CB 1.120 39.091 38.000 -0.048 0.000 1.366 95 I HN 0.448 nan 8.210 nan 0.000 0.466 96 D N 6.060 126.389 120.400 -0.119 0.000 2.863 96 D HA 0.329 4.978 4.640 0.014 0.000 0.245 96 D C -1.873 174.392 176.300 -0.059 0.000 1.211 96 D CA -0.146 53.824 54.000 -0.051 0.000 0.888 96 D CB 1.021 41.837 40.800 0.026 0.000 1.483 96 D HN 0.299 nan 8.370 nan 0.000 0.533 97 Y N 1.035 121.264 120.300 -0.118 0.000 2.393 97 Y HA 0.267 4.826 4.550 0.016 0.000 0.341 97 Y C 0.759 176.645 175.900 -0.022 0.000 0.988 97 Y CA -0.842 57.215 58.100 -0.072 0.000 1.078 97 Y CB 1.574 39.974 38.460 -0.100 0.000 1.203 97 Y HN 0.293 nan 8.280 nan 0.000 0.453 98 E N 2.080 122.325 120.200 0.075 0.000 2.708 98 E HA -0.169 4.190 4.350 0.014 0.000 0.260 98 E C -0.232 176.436 176.600 0.114 0.000 0.937 98 E CA 0.780 57.227 56.400 0.078 0.000 0.953 98 E CB -0.088 29.641 29.700 0.047 0.000 0.915 98 E HN 0.795 nan 8.360 nan 0.000 0.487 99 N N 1.337 120.095 118.700 0.097 0.000 2.716 99 N HA -0.264 4.484 4.740 0.014 0.000 0.250 99 N C -0.807 174.782 175.510 0.133 0.000 1.033 99 N CA 0.719 53.831 53.050 0.103 0.000 0.727 99 N CB -0.469 38.071 38.487 0.089 0.000 0.950 99 N HN 0.298 nan 8.380 nan 0.000 0.541 100 S N -1.217 114.574 115.700 0.151 0.000 3.952 100 S HA 0.843 5.322 4.470 0.014 0.000 0.293 100 S C -1.248 173.512 174.600 0.267 0.000 1.090 100 S CA -0.517 57.806 58.200 0.204 0.000 1.264 100 S CB 0.634 63.905 63.200 0.117 0.000 1.393 100 S HN 0.279 nan 8.310 nan 0.000 0.757 101 F N 0.181 120.132 119.950 0.002 0.000 2.764 101 F HA 0.988 5.521 4.527 0.011 0.000 0.347 101 F C -0.612 175.187 175.800 -0.002 0.000 1.151 101 F CA -1.057 56.937 58.000 -0.010 0.000 1.021 101 F CB 0.990 39.953 39.000 -0.062 0.000 1.438 101 F HN 0.606 nan 8.300 nan 0.000 0.516 102 A N 0.742 123.551 122.820 -0.019 0.000 2.355 102 A HA 0.922 5.251 4.320 0.014 0.000 0.317 102 A C -1.175 176.373 177.584 -0.061 0.000 1.094 102 A CA -0.310 51.654 52.037 -0.122 0.000 0.764 102 A CB 0.916 19.933 19.000 0.029 0.000 1.230 102 A HN 1.596 nan 8.150 nan 0.000 0.448 103 A N 2.655 125.378 122.820 -0.161 0.000 2.454 103 A HA 0.948 5.276 4.320 0.014 0.000 0.302 103 A C -3.084 174.482 177.584 -0.030 0.000 1.079 103 A CA -1.908 50.097 52.037 -0.053 0.000 0.731 103 A CB 1.198 20.124 19.000 -0.123 0.000 1.299 103 A HN 0.546 nan 8.150 nan 0.000 0.413 104 P HA 0.436 nan 4.420 nan 0.000 0.271 104 P C -1.058 176.201 177.300 -0.068 0.000 1.216 104 P CA -0.034 63.039 63.100 -0.045 0.000 0.776 104 P CB 0.706 32.239 31.700 -0.278 0.000 0.881 105 L N 3.784 124.998 121.223 -0.015 0.000 2.438 105 L HA 0.469 4.817 4.340 0.014 0.000 0.270 105 L C -1.247 175.648 176.870 0.042 0.000 0.972 105 L CA -0.649 54.189 54.840 -0.003 0.000 0.831 105 L CB 2.183 44.228 42.059 -0.023 0.000 1.273 105 L HN 0.065 nan 8.230 nan 0.000 0.405 106 V N 5.805 125.757 119.914 0.062 0.000 2.628 106 V HA 0.496 4.624 4.120 0.014 0.000 0.306 106 V C -0.064 176.044 176.094 0.023 0.000 1.045 106 V CA -0.523 61.830 62.300 0.087 0.000 0.905 106 V CB 2.047 33.959 31.823 0.147 0.000 0.997 106 V HN 0.567 nan 8.190 nan 0.000 0.436 107 I N 5.058 125.591 120.570 -0.062 0.000 2.287 107 I HA 0.222 4.400 4.170 0.014 0.000 0.290 107 I C 1.074 177.117 176.117 -0.123 0.000 1.069 107 I CA -0.072 61.130 61.300 -0.165 0.000 1.237 107 I CB 1.032 38.835 38.000 -0.327 0.000 1.418 107 I HN 0.588 nan 8.210 nan 0.000 0.481 108 L N 4.626 125.772 121.223 -0.127 0.000 2.141 108 L HA 0.068 4.417 4.340 0.014 0.000 0.209 108 L C 0.855 177.628 176.870 -0.163 0.000 1.094 108 L CA 1.257 56.001 54.840 -0.160 0.000 0.763 108 L CB -0.079 41.803 42.059 -0.295 0.000 0.908 108 L HN 0.638 nan 8.230 nan 0.000 0.437 109 E N -1.424 118.668 120.200 -0.180 0.000 2.381 109 E HA 0.277 4.635 4.350 0.014 0.000 0.286 109 E C -1.298 175.154 176.600 -0.246 0.000 0.960 109 E CA -0.238 56.075 56.400 -0.146 0.000 0.793 109 E CB 2.121 31.799 29.700 -0.036 0.000 1.225 109 E HN -0.181 nan 8.360 nan 0.000 0.420 110 T N 1.383 115.694 114.554 -0.406 0.000 2.942 110 T HA 0.206 4.565 4.350 0.014 0.000 0.327 110 T C -1.115 173.103 174.700 -0.803 0.000 1.360 110 T CA -0.374 61.276 62.100 -0.750 0.000 1.055 110 T CB 1.140 69.570 68.868 -0.731 0.000 1.261 110 T HN 0.580 nan 8.240 nan 0.000 0.485 111 D N 1.853 121.690 120.400 -0.938 0.000 2.395 111 D HA 0.105 4.754 4.640 0.014 0.000 0.213 111 D C 0.761 176.955 176.300 -0.176 0.000 1.110 111 D CA -0.034 53.707 54.000 -0.430 0.000 0.835 111 D CB -0.341 40.309 40.800 -0.249 0.000 0.965 111 D HN 0.702 nan 8.370 nan 0.000 0.505 112 Y N 0.305 120.568 120.300 -0.062 0.000 3.049 112 Y HA -0.395 4.163 4.550 0.014 0.000 0.478 112 Y C 2.159 178.002 175.900 -0.095 0.000 1.177 112 Y CA 1.819 59.953 58.100 0.058 0.000 2.663 112 Y CB -1.957 36.516 38.460 0.021 0.000 0.854 112 Y HN 0.291 nan 8.280 nan 0.000 0.525 113 S N -0.943 114.747 115.700 -0.016 0.000 2.503 113 S HA 0.164 4.643 4.470 0.014 0.000 0.217 113 S C 1.215 175.706 174.600 -0.181 0.000 0.999 113 S CA 0.702 58.835 58.200 -0.112 0.000 0.914 113 S CB 0.208 63.377 63.200 -0.052 0.000 0.782 113 S HN 0.613 nan 8.310 nan 0.000 0.520 114 N N -0.234 118.353 118.700 -0.188 0.000 2.509 114 N HA 0.225 4.974 4.740 0.014 0.000 0.254 114 N C -0.535 175.006 175.510 0.051 0.000 1.064 114 N CA 0.495 53.423 53.050 -0.203 0.000 0.865 114 N CB 0.996 39.127 38.487 -0.593 0.000 1.659 114 N HN 0.625 nan 8.380 nan 0.000 0.495 115 Y N -0.381 119.927 120.300 0.014 0.000 2.625 115 Y HA 0.825 5.383 4.550 0.013 0.000 0.338 115 Y C -1.687 174.243 175.900 0.050 0.000 1.123 115 Y CA -1.562 56.615 58.100 0.128 0.000 1.046 115 Y CB 1.161 39.583 38.460 -0.063 0.000 1.299 115 Y HN -0.000 nan 8.280 nan 0.000 0.464 116 A N 0.620 123.417 122.820 -0.037 0.000 2.549 116 A HA 0.752 5.080 4.320 0.014 0.000 0.297 116 A C -1.793 175.759 177.584 -0.054 0.000 1.061 116 A CA -0.718 51.145 52.037 -0.291 0.000 0.690 116 A CB 0.953 19.523 19.000 -0.717 0.000 1.287 116 A HN 1.074 nan 8.150 nan 0.000 0.402 117 c N 2.240 120.801 118.600 -0.065 0.000 2.301 117 c HA 0.735 5.313 4.570 0.014 0.000 0.323 117 c C -0.112 173.968 174.090 -0.016 0.000 1.265 117 c CA -0.651 55.693 56.329 0.024 0.000 1.503 117 c CB -0.809 41.592 42.510 -0.182 0.000 2.195 117 c HN 0.697 nan 8.230 nan 0.000 0.477 118 L N 2.832 124.173 121.223 0.197 0.000 2.342 118 L HA 0.685 5.034 4.340 0.014 0.000 0.271 118 L C -0.899 176.303 176.870 0.553 0.000 1.008 118 L CA -0.732 54.206 54.840 0.163 0.000 0.818 118 L CB 1.560 43.537 42.059 -0.136 0.000 1.296 118 L HN 0.607 nan 8.230 nan 0.000 0.427 119 Y N 0.824 121.281 120.300 0.261 0.000 2.470 119 Y HA 0.586 5.145 4.550 0.015 0.000 0.341 119 Y C -0.871 175.147 175.900 0.198 0.000 1.021 119 Y CA -0.608 57.671 58.100 0.299 0.000 1.025 119 Y CB 2.347 40.973 38.460 0.276 0.000 1.266 119 Y HN 0.555 nan 8.280 nan 0.000 0.448 120 S N 4.866 120.329 115.700 -0.395 0.000 2.538 120 S HA 0.775 5.253 4.470 0.014 0.000 0.288 120 S C -1.783 172.516 174.600 -0.501 0.000 1.108 120 S CA -0.406 57.620 58.200 -0.290 0.000 0.971 120 S CB 0.961 64.201 63.200 0.066 0.000 1.041 120 S HN 0.889 nan 8.310 nan 0.000 0.483 121 c N 5.164 123.555 118.600 -0.348 0.000 2.698 121 c HA 0.867 5.445 4.570 0.014 0.000 0.309 121 c C -1.338 172.699 174.090 -0.087 0.000 1.186 121 c CA -0.571 55.626 56.329 -0.220 0.000 1.474 121 c CB 0.669 43.051 42.510 -0.213 0.000 2.020 121 c HN 0.897 nan 8.230 nan 0.000 0.474 122 I N 4.726 125.259 120.570 -0.061 0.000 2.533 122 I HA 0.529 4.707 4.170 0.014 0.000 0.290 122 I C -0.783 175.180 176.117 -0.258 0.000 1.056 122 I CA 0.054 61.282 61.300 -0.121 0.000 1.057 122 I CB 1.714 39.671 38.000 -0.071 0.000 1.240 122 I HN 0.631 nan 8.210 nan 0.000 0.423 123 D N 6.342 126.608 120.400 -0.224 0.000 2.255 123 D HA 0.234 4.883 4.640 0.014 0.000 0.249 123 D C -0.931 175.165 176.300 -0.339 0.000 1.078 123 D CA 0.342 54.205 54.000 -0.230 0.000 0.896 123 D CB 1.017 41.752 40.800 -0.109 0.000 1.194 123 D HN 0.353 nan 8.370 nan 0.000 0.429 124 Y N 0.764 120.980 120.300 -0.139 0.000 2.458 124 Y HA 0.075 4.633 4.550 0.013 0.000 0.322 124 Y C 1.640 177.409 175.900 -0.219 0.000 1.259 124 Y CA -0.931 57.016 58.100 -0.255 0.000 1.302 124 Y CB 0.492 38.520 38.460 -0.721 0.000 1.314 124 Y HN 0.272 nan 8.280 nan 0.000 0.509 125 N N 0.096 118.855 118.700 0.098 0.000 2.521 125 N HA -0.100 4.648 4.740 0.014 0.000 0.188 125 N C 0.202 175.806 175.510 0.157 0.000 1.146 125 N CA 0.568 53.686 53.050 0.114 0.000 0.893 125 N CB -0.787 37.790 38.487 0.150 0.000 0.975 125 N HN 0.605 nan 8.380 nan 0.000 0.451 126 F N -2.965 117.085 119.950 0.166 0.000 2.653 126 F HA 0.637 5.172 4.527 0.013 0.000 0.304 126 F C 1.167 177.109 175.800 0.237 0.000 1.092 126 F CA -0.565 57.515 58.000 0.132 0.000 1.279 126 F CB 0.076 39.094 39.000 0.030 0.000 1.044 126 F HN 0.025 nan 8.300 nan 0.000 0.564 127 G N -0.377 108.482 108.800 0.098 0.000 2.134 127 G HA2 -0.251 3.717 3.960 0.014 0.000 0.209 127 G HA3 -0.251 3.717 3.960 0.014 0.000 0.209 127 G C -0.497 174.502 174.900 0.165 0.000 0.993 127 G CA -0.071 45.120 45.100 0.151 0.000 0.669 127 G HN 0.397 nan 8.290 nan 0.000 0.519 128 Y N 0.664 120.862 120.300 -0.171 0.000 2.659 128 Y HA 0.821 5.380 4.550 0.014 0.000 0.333 128 Y C 0.706 176.642 175.900 0.060 0.000 1.064 128 Y CA -0.766 57.305 58.100 -0.048 0.000 1.141 128 Y CB 1.425 39.843 38.460 -0.071 0.000 1.316 128 Y HN 0.423 nan 8.280 nan 0.000 0.509 129 H N -2.031 117.140 119.070 0.168 0.000 2.949 129 H HA 0.740 5.304 4.556 0.015 0.000 0.356 129 H C -1.724 173.655 175.328 0.086 0.000 1.212 129 H CA -1.085 54.955 56.048 -0.013 0.000 1.136 129 H CB 1.752 31.465 29.762 -0.082 0.000 1.869 129 H HN 0.431 nan 8.280 nan 0.000 0.556 130 S N 1.233 116.907 115.700 -0.044 0.000 2.502 130 S HA 0.318 4.797 4.470 0.014 0.000 0.304 130 S C -1.184 173.260 174.600 -0.260 0.000 1.097 130 S CA -0.731 57.420 58.200 -0.082 0.000 1.045 130 S CB 1.281 64.599 63.200 0.197 0.000 1.019 130 S HN 0.727 nan 8.310 nan 0.000 0.481 131 D N 0.623 120.743 120.400 -0.466 0.000 2.490 131 D HA 0.680 5.328 4.640 0.014 0.000 0.232 131 D C -1.201 174.522 176.300 -0.963 0.000 1.053 131 D CA -0.591 53.103 54.000 -0.509 0.000 0.914 131 D CB 0.535 41.266 40.800 -0.114 0.000 1.431 131 D HN 0.268 nan 8.370 nan 0.000 0.483 132 F N -0.063 119.787 119.950 -0.167 0.000 2.557 132 F HA 0.584 5.120 4.527 0.014 0.000 0.316 132 F C -0.165 175.463 175.800 -0.287 0.000 1.141 132 F CA -0.638 57.216 58.000 -0.244 0.000 0.922 132 F CB 2.587 41.520 39.000 -0.111 0.000 1.194 132 F HN 0.206 nan 8.300 nan 0.000 0.443 133 S N 2.668 118.125 115.700 -0.406 0.000 2.542 133 S HA 0.854 5.332 4.470 0.014 0.000 0.293 133 S C -1.478 172.835 174.600 -0.478 0.000 1.089 133 S CA -0.703 57.339 58.200 -0.263 0.000 0.961 133 S CB 1.615 64.500 63.200 -0.525 0.000 1.062 133 S HN 0.357 nan 8.310 nan 0.000 0.483 134 F N 0.807 120.946 119.950 0.315 0.000 2.619 134 F HA 0.571 5.105 4.527 0.012 0.000 0.308 134 F C -0.567 175.461 175.800 0.381 0.000 1.097 134 F CA -0.818 57.385 58.000 0.339 0.000 0.953 134 F CB 1.140 40.206 39.000 0.110 0.000 1.287 134 F HN 0.314 nan 8.300 nan 0.000 0.446 135 I N 3.370 124.306 120.570 0.609 0.000 2.362 135 I HA 0.371 4.550 4.170 0.014 0.000 0.289 135 I C -1.138 175.387 176.117 0.679 0.000 0.994 135 I CA -0.532 61.068 61.300 0.500 0.000 1.158 135 I CB 1.053 39.285 38.000 0.386 0.000 1.315 135 I HN 0.300 nan 8.210 nan 0.000 0.451 136 F N 3.582 123.671 119.950 0.233 0.000 2.492 136 F HA 0.566 5.101 4.527 0.013 0.000 0.327 136 F C 0.494 176.482 175.800 0.314 0.000 1.079 136 F CA -1.224 56.898 58.000 0.203 0.000 0.967 136 F CB 2.040 40.925 39.000 -0.191 0.000 1.169 136 F HN 0.275 nan 8.300 nan 0.000 0.472 137 S N 1.739 117.790 115.700 0.584 0.000 2.570 137 S HA 0.478 4.957 4.470 0.014 0.000 0.286 137 S C 0.731 175.595 174.600 0.439 0.000 1.099 137 S CA -0.705 57.771 58.200 0.460 0.000 0.913 137 S CB 1.391 64.763 63.200 0.287 0.000 1.085 137 S HN 0.576 nan 8.310 nan 0.000 0.480 138 R N 1.248 121.841 120.500 0.155 0.000 2.276 138 R HA 0.134 4.483 4.340 0.014 0.000 0.203 138 R C 0.660 177.007 176.300 0.078 0.000 1.017 138 R CA 0.417 56.468 56.100 -0.081 0.000 1.010 138 R CB -0.656 29.460 30.300 -0.306 0.000 0.900 138 R HN 0.735 nan 8.270 nan 0.000 0.469 139 S N -2.096 113.640 115.700 0.061 0.000 2.745 139 S HA 0.615 5.093 4.470 0.014 0.000 0.306 139 S C 0.819 175.231 174.600 -0.315 0.000 1.137 139 S CA -0.346 57.767 58.200 -0.144 0.000 0.900 139 S CB 1.745 64.889 63.200 -0.093 0.000 1.176 139 S HN -0.016 nan 8.310 nan 0.000 0.520 140 A N 0.523 123.054 122.820 -0.482 0.000 2.014 140 A HA 0.161 4.490 4.320 0.014 0.000 0.218 140 A C 0.688 178.287 177.584 0.025 0.000 1.163 140 A CA 0.761 52.582 52.037 -0.360 0.000 0.652 140 A CB -1.045 17.813 19.000 -0.235 0.000 0.808 140 A HN 0.808 nan 8.150 nan 0.000 0.449 141 N N -2.140 116.592 118.700 0.053 0.000 2.525 141 N HA 0.637 5.385 4.740 0.014 0.000 0.288 141 N C -1.371 174.193 175.510 0.091 0.000 1.242 141 N CA -0.593 52.560 53.050 0.172 0.000 0.905 141 N CB 1.550 40.102 38.487 0.108 0.000 1.258 141 N HN 0.155 nan 8.380 nan 0.000 0.551 142 L N 0.812 122.023 121.223 -0.021 0.000 2.505 142 L HA 0.641 4.989 4.340 0.014 0.000 0.266 142 L C -1.005 175.786 176.870 -0.131 0.000 0.954 142 L CA -0.498 54.220 54.840 -0.205 0.000 0.852 142 L CB 1.369 42.993 42.059 -0.725 0.000 1.282 142 L HN 0.684 nan 8.230 nan 0.000 0.403 143 A N 2.921 125.754 122.820 0.021 0.000 2.466 143 A HA 0.228 4.557 4.320 0.014 0.000 0.238 143 A C 0.786 178.289 177.584 -0.136 0.000 1.074 143 A CA 0.233 52.245 52.037 -0.041 0.000 0.774 143 A CB 0.015 18.974 19.000 -0.068 0.000 1.015 143 A HN 0.868 nan 8.150 nan 0.000 0.498 144 D N 0.225 120.547 120.400 -0.129 0.000 2.133 144 D HA -0.201 4.448 4.640 0.014 0.000 0.195 144 D C 1.806 177.982 176.300 -0.207 0.000 0.997 144 D CA 1.985 55.908 54.000 -0.129 0.000 0.840 144 D CB -0.190 40.559 40.800 -0.084 0.000 0.947 144 D HN 0.798 nan 8.370 nan 0.000 0.452 145 Q N -0.879 118.727 119.800 -0.323 0.000 2.170 145 Q HA -0.197 4.152 4.340 0.014 0.000 0.203 145 Q C 1.695 177.414 176.000 -0.469 0.000 0.976 145 Q CA 1.179 56.735 55.803 -0.411 0.000 0.858 145 Q CB 0.009 28.416 28.738 -0.552 0.000 0.907 145 Q HN 0.360 nan 8.270 nan 0.000 0.433 146 Y N -0.989 119.150 120.300 -0.268 0.000 2.243 146 Y HA -0.108 4.450 4.550 0.014 0.000 0.293 146 Y C 2.300 177.909 175.900 -0.484 0.000 1.124 146 Y CA 0.511 58.312 58.100 -0.499 0.000 1.159 146 Y CB -0.633 37.574 38.460 -0.421 0.000 1.008 146 Y HN -0.085 nan 8.280 nan 0.000 0.527 147 V N 0.599 120.391 119.914 -0.203 0.000 2.324 147 V HA -0.353 3.775 4.120 0.014 0.000 0.250 147 V C 2.154 178.164 176.094 -0.141 0.000 1.060 147 V CA 2.083 64.276 62.300 -0.179 0.000 1.042 147 V CB -0.585 31.157 31.823 -0.135 0.000 0.650 147 V HN 0.380 nan 8.190 nan 0.000 0.450 148 K N -0.432 119.879 120.400 -0.148 0.000 2.211 148 K HA -0.134 4.194 4.320 0.014 0.000 0.203 148 K C 2.243 178.775 176.600 -0.114 0.000 1.050 148 K CA 1.008 57.229 56.287 -0.109 0.000 0.945 148 K CB -0.137 32.303 32.500 -0.099 0.000 0.732 148 K HN 0.448 nan 8.250 nan 0.000 0.451 149 K N 0.280 120.570 120.400 -0.183 0.000 2.025 149 K HA -0.098 4.231 4.320 0.014 0.000 0.207 149 K C 2.245 178.766 176.600 -0.131 0.000 1.049 149 K CA 1.240 57.425 56.287 -0.169 0.000 0.933 149 K CB -0.148 32.175 32.500 -0.295 0.000 0.714 149 K HN 0.139 nan 8.250 nan 0.000 0.438 150 c N 1.498 120.009 118.600 -0.149 0.000 2.429 150 c HA -0.083 4.496 4.570 0.014 0.000 0.277 150 c C 2.346 176.465 174.090 0.048 0.000 1.262 150 c CA 0.815 57.108 56.329 -0.060 0.000 1.733 150 c CB -0.682 41.861 42.510 0.055 0.000 2.010 150 c HN 0.504 nan 8.230 nan 0.000 0.483 151 E N 0.882 121.111 120.200 0.048 0.000 2.118 151 E HA -0.188 4.170 4.350 0.014 0.000 0.195 151 E C 2.324 178.983 176.600 0.097 0.000 0.992 151 E CA 1.374 57.843 56.400 0.115 0.000 0.804 151 E CB -0.277 29.448 29.700 0.042 0.000 0.741 151 E HN 0.704 nan 8.360 nan 0.000 0.458 152 A N 1.514 124.342 122.820 0.014 0.000 1.930 152 A HA -0.048 4.280 4.320 0.014 0.000 0.217 152 A C 2.381 179.945 177.584 -0.034 0.000 1.175 152 A CA 1.551 53.585 52.037 -0.006 0.000 0.627 152 A CB -0.430 18.553 19.000 -0.029 0.000 0.815 152 A HN 0.283 nan 8.150 nan 0.000 0.443 153 A N -1.216 121.541 122.820 -0.106 0.000 1.929 153 A HA 0.119 4.448 4.320 0.014 0.000 0.216 153 A C 1.881 179.327 177.584 -0.229 0.000 1.176 153 A CA 1.302 53.213 52.037 -0.210 0.000 0.628 153 A CB -0.641 18.150 19.000 -0.347 0.000 0.816 153 A HN 0.425 nan 8.150 nan 0.000 0.444 154 F N 0.400 120.350 119.950 -0.000 0.000 2.206 154 F HA -0.034 4.502 4.527 0.016 0.000 0.298 154 F C 2.234 178.029 175.800 -0.008 0.000 1.090 154 F CA 1.477 59.481 58.000 0.007 0.000 1.323 154 F CB -0.301 38.789 39.000 0.150 0.000 1.028 154 F HN 0.103 nan 8.300 nan 0.000 0.492 155 K N 0.008 120.515 120.400 0.178 0.000 2.103 155 K HA -0.250 4.079 4.320 0.014 0.000 0.207 155 K C 1.804 178.425 176.600 0.036 0.000 1.048 155 K CA 1.651 57.995 56.287 0.095 0.000 0.930 155 K CB -0.469 32.076 32.500 0.074 0.000 0.716 155 K HN 0.172 nan 8.250 nan 0.000 0.444 156 N N 1.608 120.309 118.700 0.001 0.000 2.289 156 N HA -0.139 4.610 4.740 0.014 0.000 0.184 156 N C 1.396 176.880 175.510 -0.044 0.000 1.016 156 N CA 0.969 54.002 53.050 -0.028 0.000 0.872 156 N CB -0.011 38.445 38.487 -0.051 0.000 0.973 156 N HN 0.300 nan 8.380 nan 0.000 0.433 157 I N -4.337 116.197 120.570 -0.060 0.000 3.904 157 I HA 0.337 4.515 4.170 0.014 0.000 0.333 157 I C -0.423 175.667 176.117 -0.045 0.000 1.361 157 I CA -0.213 61.031 61.300 -0.094 0.000 1.116 157 I CB -0.164 37.705 38.000 -0.218 0.000 1.028 157 I HN -0.112 nan 8.210 nan 0.000 0.398 158 N N 0.465 119.166 118.700 0.001 0.000 2.776 158 N HA -0.123 4.625 4.740 0.014 0.000 0.249 158 N C -0.263 175.281 175.510 0.057 0.000 1.111 158 N CA 0.634 53.700 53.050 0.026 0.000 0.711 158 N CB -1.732 36.763 38.487 0.012 0.000 1.065 158 N HN 0.324 nan 8.380 nan 0.000 0.556 159 V N 0.968 120.935 119.914 0.088 0.000 2.498 159 V HA 0.105 4.234 4.120 0.014 0.000 0.279 159 V C 0.800 176.945 176.094 0.087 0.000 1.048 159 V CA -0.557 61.806 62.300 0.105 0.000 0.967 159 V CB 1.665 33.579 31.823 0.152 0.000 0.988 159 V HN 0.112 nan 8.190 nan 0.000 0.473 160 D N 3.692 124.116 120.400 0.039 0.000 2.359 160 D HA 0.026 4.675 4.640 0.014 0.000 0.250 160 D C 1.442 177.770 176.300 0.046 0.000 1.264 160 D CA 0.149 54.170 54.000 0.036 0.000 0.911 160 D CB 1.274 42.078 40.800 0.007 0.000 1.056 160 D HN 0.747 nan 8.370 nan 0.000 0.499 161 T N -0.397 114.235 114.554 0.129 0.000 3.098 161 T HA -0.159 4.199 4.350 0.014 0.000 0.266 161 T C 1.659 176.501 174.700 0.236 0.000 1.145 161 T CA 1.171 63.428 62.100 0.262 0.000 1.092 161 T CB -0.486 68.546 68.868 0.273 0.000 0.908 161 T HN 0.397 nan 8.240 nan 0.000 0.526 162 T N -0.186 114.436 114.554 0.114 0.000 3.072 162 T HA 0.065 4.423 4.350 0.014 0.000 0.266 162 T C 1.856 176.589 174.700 0.054 0.000 1.127 162 T CA 0.100 62.253 62.100 0.087 0.000 1.107 162 T CB -0.423 68.475 68.868 0.050 0.000 0.910 162 T HN 0.435 nan 8.240 nan 0.000 0.513 163 R N -0.394 120.099 120.500 -0.013 0.000 2.316 163 R HA 0.219 4.568 4.340 0.014 0.000 0.202 163 R C -0.247 175.957 176.300 -0.160 0.000 1.029 163 R CA 0.083 56.118 56.100 -0.109 0.000 1.018 163 R CB -0.280 29.887 30.300 -0.222 0.000 0.888 163 R HN 0.375 nan 8.270 nan 0.000 0.471 164 F N 0.321 120.241 119.950 -0.050 0.000 2.484 164 F HA 0.105 4.640 4.527 0.014 0.000 0.360 164 F C 0.486 176.274 175.800 -0.021 0.000 1.101 164 F CA -0.091 57.880 58.000 -0.048 0.000 1.251 164 F CB 0.840 39.823 39.000 -0.029 0.000 1.132 164 F HN -0.334 nan 8.300 nan 0.000 0.570 165 V N 3.869 123.882 119.914 0.164 0.000 2.604 165 V HA 0.304 4.432 4.120 0.014 0.000 0.305 165 V C -0.181 175.948 176.094 0.059 0.000 1.043 165 V CA -1.437 60.916 62.300 0.087 0.000 0.888 165 V CB 1.913 33.766 31.823 0.049 0.000 0.995 165 V HN 0.596 nan 8.190 nan 0.000 0.429 166 K N 1.764 122.147 120.400 -0.030 0.000 2.237 166 K HA 0.408 4.736 4.320 0.014 0.000 0.270 166 K C -0.194 176.340 176.600 -0.111 0.000 1.015 166 K CA -0.216 55.963 56.287 -0.180 0.000 0.949 166 K CB 0.884 33.219 32.500 -0.276 0.000 0.976 166 K HN 0.785 nan 8.250 nan 0.000 0.472 167 T N 2.483 116.962 114.554 -0.125 0.000 2.882 167 T HA 0.171 4.529 4.350 0.014 0.000 0.287 167 T C -0.514 174.157 174.700 -0.048 0.000 0.992 167 T CA -0.707 61.372 62.100 -0.035 0.000 1.076 167 T CB 1.207 70.105 68.868 0.049 0.000 0.961 167 T HN 0.311 nan 8.240 nan 0.000 0.490 168 V N 5.199 125.100 119.914 -0.021 0.000 2.529 168 V HA 0.169 4.298 4.120 0.014 0.000 0.292 168 V C 0.261 176.376 176.094 0.035 0.000 1.028 168 V CA 0.282 62.575 62.300 -0.013 0.000 1.074 168 V CB 0.214 32.022 31.823 -0.025 0.000 0.958 168 V HN 0.750 nan 8.190 nan 0.000 0.481 169 Q N 2.576 122.407 119.800 0.050 0.000 2.501 169 Q HA 0.735 5.083 4.340 0.014 0.000 0.288 169 Q C 0.272 176.324 176.000 0.087 0.000 1.051 169 Q CA 0.115 55.999 55.803 0.134 0.000 0.788 169 Q CB 2.608 31.450 28.738 0.175 0.000 1.469 169 Q HN 0.979 nan 8.270 nan 0.000 0.416 170 G N 0.509 109.394 108.800 0.143 0.000 2.443 170 G HA2 -0.280 3.688 3.960 0.014 0.000 0.209 170 G HA3 -0.280 3.688 3.960 0.014 0.000 0.209 170 G C 0.716 175.610 174.900 -0.010 0.000 1.176 170 G CA 0.439 45.594 45.100 0.093 0.000 1.074 170 G HN 0.774 nan 8.290 nan 0.000 0.577 171 S N -0.064 115.629 115.700 -0.011 0.000 2.365 171 S HA -0.144 4.334 4.470 0.014 0.000 0.225 171 S C 2.297 176.848 174.600 -0.081 0.000 1.039 171 S CA 2.696 60.877 58.200 -0.033 0.000 1.033 171 S CB -0.836 62.357 63.200 -0.012 0.000 0.887 171 S HN 1.618 nan 8.310 nan 0.000 0.447 172 S N 0.587 116.236 115.700 -0.085 0.000 2.537 172 S HA 0.075 4.553 4.470 0.014 0.000 0.240 172 S C 0.733 175.232 174.600 -0.168 0.000 0.981 172 S CA 0.385 58.526 58.200 -0.098 0.000 0.948 172 S CB -0.886 62.272 63.200 -0.071 0.000 0.759 172 S HN 0.580 nan 8.310 nan 0.000 0.531 173 c N 3.798 122.217 118.600 -0.302 0.000 2.369 173 c HA 0.396 4.974 4.570 0.014 0.000 0.358 173 c C -1.908 171.872 174.090 -0.518 0.000 1.274 173 c CA -1.692 54.327 56.329 -0.518 0.000 1.935 173 c CB 0.581 42.452 42.510 -1.065 0.000 2.431 173 c HN 0.290 nan 8.230 nan 0.000 0.545 174 P HA 0.130 nan 4.420 nan 0.000 0.218 174 P C 0.120 177.394 177.300 -0.043 0.000 1.793 174 P CA 0.003 63.017 63.100 -0.144 0.000 0.941 174 P CB -0.289 31.367 31.700 -0.073 0.000 1.919 175 Y N 0.410 120.741 120.300 0.052 0.000 2.256 175 Y HA -0.188 4.371 4.550 0.015 0.000 0.288 175 Y C 2.065 177.996 175.900 0.052 0.000 1.155 175 Y CA 1.110 59.255 58.100 0.075 0.000 1.203 175 Y CB -1.022 37.508 38.460 0.115 0.000 0.980 175 Y HN 0.164 nan 8.280 nan 0.000 0.530 176 D N -0.908 119.598 120.400 0.177 0.000 2.117 176 D HA -0.126 4.522 4.640 0.014 0.000 0.197 176 D C 2.008 178.355 176.300 0.077 0.000 0.987 176 D CA 1.862 55.928 54.000 0.110 0.000 0.829 176 D CB -0.314 40.532 40.800 0.078 0.000 0.961 176 D HN 0.314 nan 8.370 nan 0.000 0.460 177 T N 1.153 115.743 114.554 0.061 0.000 2.821 177 T HA -0.125 4.233 4.350 0.014 0.000 0.267 177 T C 2.012 176.744 174.700 0.053 0.000 1.046 177 T CA 0.860 62.987 62.100 0.044 0.000 1.139 177 T CB -0.119 68.765 68.868 0.026 0.000 0.871 177 T HN 0.211 nan 8.240 nan 0.000 0.454 178 Q N 0.897 120.743 119.800 0.077 0.000 2.112 178 Q HA -0.118 4.231 4.340 0.014 0.000 0.206 178 Q C 2.290 178.331 176.000 0.069 0.000 0.987 178 Q CA 1.296 57.150 55.803 0.085 0.000 0.858 178 Q CB -0.187 28.637 28.738 0.144 0.000 0.905 178 Q HN 0.471 nan 8.270 nan 0.000 0.420 179 K N -0.417 120.028 120.400 0.076 0.000 2.360 179 K HA -0.101 4.227 4.320 0.014 0.000 0.201 179 K C 1.784 178.404 176.600 0.033 0.000 1.046 179 K CA 1.145 57.461 56.287 0.048 0.000 0.940 179 K CB -0.032 32.498 32.500 0.049 0.000 0.748 179 K HN 0.099 nan 8.250 nan 0.000 0.465 180 T N 1.025 115.601 114.554 0.036 0.000 3.067 180 T HA 0.137 4.495 4.350 0.014 0.000 0.257 180 T C 0.808 175.521 174.700 0.023 0.000 1.105 180 T CA 0.017 62.133 62.100 0.027 0.000 1.104 180 T CB 0.126 69.010 68.868 0.028 0.000 0.925 180 T HN 0.009 nan 8.240 nan 0.000 0.498 181 L N 0.000 121.239 121.223 0.027 0.000 2.949 181 L HA 0.000 4.348 4.340 0.014 0.000 0.249 181 L CA 0.000 54.854 54.840 0.024 0.000 0.813 181 L CB 0.000 42.077 42.059 0.029 0.000 0.961 181 L HN 0.000 nan 8.230 nan 0.000 0.502