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 2oz4_1_L DATA FIRST_RESID 1 DATA SEQUENCE DILLTQSPAI LSVSPGERVS FScRASQSIG TSIHWFQQRI NGSPRLLIEY DATA SEQUENCE ASESISGIPS RFSGSGSGTD FTLTINSVES EDIADYYcQQ SNVWPFTFGS DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 0.000 176.306 176.300 0.010 0.000 2.045 1 D CA 0.000 54.007 54.000 0.011 0.000 0.868 1 D CB 0.000 40.808 40.800 0.013 0.000 0.688 2 I N 0.577 121.149 120.570 0.002 0.000 2.396 2 I HA 0.165 4.335 4.170 0.000 0.000 0.289 2 I C -0.017 176.106 176.117 0.009 0.000 1.056 2 I CA -0.706 60.598 61.300 0.006 0.000 1.365 2 I CB 0.750 38.747 38.000 -0.005 0.000 1.407 2 I HN 0.236 nan 8.210 nan 0.000 0.509 3 L N 8.631 129.869 121.223 0.024 0.000 2.275 3 L HA 0.487 4.827 4.340 0.000 0.000 0.288 3 L C -0.747 176.149 176.870 0.043 0.000 1.046 3 L CA -0.062 54.798 54.840 0.034 0.000 0.805 3 L CB 1.019 43.101 42.059 0.039 0.000 1.193 3 L HN 0.420 nan 8.230 nan 0.000 0.426 4 L N 4.875 126.125 121.223 0.045 0.000 2.305 4 L HA 0.524 4.864 4.340 0.000 0.000 0.284 4 L C -0.353 176.565 176.870 0.080 0.000 1.013 4 L CA -0.359 54.514 54.840 0.054 0.000 0.819 4 L CB 1.735 43.802 42.059 0.013 0.000 1.227 4 L HN 0.556 nan 8.230 nan 0.000 0.417 5 T N 2.655 117.266 114.554 0.095 0.000 2.772 5 T HA 0.376 4.726 4.350 0.000 0.000 0.288 5 T C -0.301 174.480 174.700 0.134 0.000 0.994 5 T CA -0.550 61.614 62.100 0.106 0.000 0.951 5 T CB 1.348 70.271 68.868 0.090 0.000 0.933 5 T HN 0.473 nan 8.240 nan 0.000 0.447 6 Q N 1.777 121.667 119.800 0.151 0.000 2.214 6 Q HA 0.712 5.052 4.340 0.000 0.000 0.251 6 Q C -0.373 175.732 176.000 0.175 0.000 0.936 6 Q CA -0.783 55.138 55.803 0.198 0.000 0.894 6 Q CB 1.585 30.458 28.738 0.225 0.000 1.252 6 Q HN 0.814 nan 8.270 nan 0.000 0.448 7 S N 0.536 116.354 115.700 0.197 0.000 2.533 7 S HA 0.647 5.118 4.470 0.000 0.000 0.271 7 S C -2.895 171.791 174.600 0.144 0.000 1.143 7 S CA -1.356 56.932 58.200 0.146 0.000 0.891 7 S CB 1.720 64.985 63.200 0.108 0.000 1.105 7 S HN 0.280 nan 8.310 nan 0.000 0.468 8 P HA 0.551 nan 4.420 nan 0.000 0.282 8 P C 0.814 178.180 177.300 0.111 0.000 1.287 8 P CA -0.519 62.632 63.100 0.084 0.000 0.792 8 P CB 0.419 32.146 31.700 0.046 0.000 1.163 9 A N -0.118 122.754 122.820 0.088 0.000 1.872 9 A HA 0.054 4.374 4.320 0.000 0.000 0.214 9 A C 1.015 178.654 177.584 0.093 0.000 1.187 9 A CA 1.314 53.404 52.037 0.089 0.000 0.614 9 A CB -0.924 18.116 19.000 0.068 0.000 0.826 9 A HN 0.481 nan 8.150 nan 0.000 0.442 10 I N -0.786 119.829 120.570 0.075 0.000 2.530 10 I HA 0.426 4.597 4.170 0.000 0.000 0.297 10 I C -1.034 175.118 176.117 0.059 0.000 1.011 10 I CA -0.592 60.752 61.300 0.074 0.000 1.107 10 I CB 2.228 40.260 38.000 0.054 0.000 1.285 10 I HN 0.103 nan 8.210 nan 0.000 0.436 11 L N 5.420 126.682 121.223 0.065 0.000 2.502 11 L HA 0.351 4.691 4.340 0.000 0.000 0.249 11 L C -0.183 176.693 176.870 0.010 0.000 1.446 11 L CA 0.085 54.931 54.840 0.009 0.000 0.887 11 L CB 0.916 42.953 42.059 -0.036 0.000 1.126 11 L HN 0.538 nan 8.230 nan 0.000 0.509 12 S N 1.605 117.318 115.700 0.022 0.000 2.505 12 S HA 0.652 5.122 4.470 0.000 0.000 0.276 12 S C -0.566 174.039 174.600 0.009 0.000 1.274 12 S CA -0.045 58.179 58.200 0.040 0.000 1.053 12 S CB 0.528 63.763 63.200 0.058 0.000 0.919 12 S HN 0.491 nan 8.310 nan 0.000 0.490 13 V N 4.112 124.031 119.914 0.008 0.000 3.077 13 V HA 0.574 4.694 4.120 0.000 0.000 0.299 13 V C -0.236 175.846 176.094 -0.020 0.000 1.276 13 V CA -0.641 61.644 62.300 -0.025 0.000 0.993 13 V CB 2.341 34.121 31.823 -0.072 0.000 1.076 13 V HN 0.876 nan 8.190 nan 0.000 0.434 14 S N 5.016 120.698 115.700 -0.031 0.000 2.601 14 S HA 0.648 5.118 4.470 0.000 0.000 0.271 14 S C -2.592 171.978 174.600 -0.050 0.000 1.305 14 S CA -1.058 57.118 58.200 -0.039 0.000 1.022 14 S CB 1.417 64.595 63.200 -0.036 0.000 0.940 14 S HN 0.707 nan 8.310 nan 0.000 0.525 15 P HA 0.284 nan 4.420 nan 0.000 0.268 15 P C 0.689 177.956 177.300 -0.055 0.000 1.204 15 P CA 0.629 63.697 63.100 -0.053 0.000 0.768 15 P CB 0.472 32.142 31.700 -0.051 0.000 0.842 16 G N 1.335 110.098 108.800 -0.062 0.000 2.232 16 G HA2 -0.198 3.762 3.960 0.000 0.000 0.226 16 G HA3 -0.198 3.762 3.960 0.000 0.000 0.226 16 G C 0.127 174.984 174.900 -0.071 0.000 0.996 16 G CA -0.333 44.730 45.100 -0.061 0.000 0.626 16 G HN 0.543 nan 8.290 nan 0.000 0.509 17 E N 0.257 120.410 120.200 -0.078 0.000 2.371 17 E HA 0.422 4.772 4.350 0.000 0.000 0.257 17 E C 0.414 176.945 176.600 -0.115 0.000 1.134 17 E CA -0.609 55.738 56.400 -0.088 0.000 0.919 17 E CB 0.763 30.411 29.700 -0.086 0.000 1.025 17 E HN 0.255 nan 8.360 nan 0.000 0.438 18 R N 1.964 122.393 120.500 -0.118 0.000 2.230 18 R HA 0.237 4.577 4.340 0.000 0.000 0.337 18 R C -1.027 175.164 176.300 -0.182 0.000 1.063 18 R CA -0.253 55.761 56.100 -0.143 0.000 0.935 18 R CB 0.664 30.894 30.300 -0.116 0.000 1.121 18 R HN 0.250 nan 8.270 nan 0.000 0.486 19 V N 3.030 122.796 119.914 -0.246 0.000 2.716 19 V HA 0.504 4.624 4.120 0.000 0.000 0.304 19 V C -0.687 175.143 176.094 -0.439 0.000 1.053 19 V CA -0.128 61.959 62.300 -0.355 0.000 0.984 19 V CB 2.187 33.746 31.823 -0.441 0.000 1.021 19 V HN 0.821 nan 8.190 nan 0.000 0.467 20 S N 4.491 119.878 115.700 -0.523 0.000 2.575 20 S HA 0.652 5.122 4.470 0.000 0.000 0.278 20 S C -1.225 173.055 174.600 -0.535 0.000 1.139 20 S CA -0.295 57.637 58.200 -0.445 0.000 0.954 20 S CB 1.296 64.363 63.200 -0.220 0.000 1.054 20 S HN 0.491 nan 8.310 nan 0.000 0.483 21 F N 1.629 121.450 119.950 -0.215 0.000 2.421 21 F HA 0.614 5.141 4.527 0.000 0.000 0.337 21 F C 0.884 176.698 175.800 0.023 0.000 1.105 21 F CA -0.565 57.361 58.000 -0.123 0.000 1.049 21 F CB 1.559 40.413 39.000 -0.243 0.000 1.139 21 F HN 0.437 nan 8.300 nan 0.000 0.479 22 S N 2.238 118.135 115.700 0.327 0.000 2.509 22 S HA 0.637 5.108 4.470 0.000 0.000 0.297 22 S C -1.176 173.699 174.600 0.459 0.000 1.118 22 S CA -0.489 57.912 58.200 0.336 0.000 1.074 22 S CB 1.118 64.432 63.200 0.190 0.000 1.038 22 S HN 0.858 nan 8.310 nan 0.000 0.498 23 c N 6.674 125.559 118.600 0.475 0.000 2.522 23 c HA 0.611 5.181 4.570 0.000 0.000 0.344 23 c C -0.522 173.757 174.090 0.315 0.000 1.104 23 c CA -0.658 55.884 56.329 0.355 0.000 1.317 23 c CB 0.093 42.742 42.510 0.231 0.000 1.896 23 c HN 1.057 nan 8.230 nan 0.000 0.443 24 R N 4.235 124.863 120.500 0.214 0.000 2.407 24 R HA 0.752 5.092 4.340 0.000 0.000 0.303 24 R C -0.185 176.212 176.300 0.161 0.000 0.981 24 R CA -0.067 56.138 56.100 0.174 0.000 0.905 24 R CB 1.542 31.910 30.300 0.113 0.000 1.099 24 R HN 0.892 nan 8.270 nan 0.000 0.459 25 A N 1.928 124.854 122.820 0.177 0.000 2.312 25 A HA 0.277 4.597 4.320 0.000 0.000 0.328 25 A C 0.925 178.565 177.584 0.093 0.000 1.158 25 A CA -0.416 51.709 52.037 0.145 0.000 0.821 25 A CB 1.308 20.436 19.000 0.214 0.000 1.170 25 A HN 0.952 nan 8.150 nan 0.000 0.490 26 S N 1.299 117.041 115.700 0.070 0.000 2.387 26 S HA -0.045 4.425 4.470 0.000 0.000 0.226 26 S C 0.777 175.405 174.600 0.046 0.000 1.026 26 S CA 0.884 59.114 58.200 0.051 0.000 0.972 26 S CB -0.273 62.952 63.200 0.041 0.000 0.814 26 S HN 0.771 nan 8.310 nan 0.000 0.477 27 Q N 0.446 120.277 119.800 0.052 0.000 2.286 27 Q HA 0.574 4.914 4.340 0.000 0.000 0.250 27 Q C -0.921 175.118 176.000 0.065 0.000 1.021 27 Q CA -0.691 55.141 55.803 0.047 0.000 0.930 27 Q CB 1.344 30.105 28.738 0.038 0.000 1.266 27 Q HN 0.240 nan 8.270 nan 0.000 0.491 28 S N 0.883 116.616 115.700 0.056 0.000 2.452 28 S HA 0.352 4.822 4.470 0.000 0.000 0.284 28 S C 0.179 174.833 174.600 0.090 0.000 1.171 28 S CA -0.545 57.697 58.200 0.070 0.000 1.064 28 S CB -0.123 63.102 63.200 0.042 0.000 0.967 28 S HN 0.548 nan 8.310 nan 0.000 0.484 29 I N 2.722 123.382 120.570 0.150 0.000 3.833 29 I HA 0.532 4.702 4.170 0.000 0.000 0.328 29 I C 0.995 177.215 176.117 0.171 0.000 1.554 29 I CA -0.400 60.983 61.300 0.138 0.000 1.116 29 I CB -0.411 37.656 38.000 0.113 0.000 1.182 29 I HN 0.796 nan 8.210 nan 0.000 0.459 30 G N 3.018 111.925 108.800 0.177 0.000 2.602 30 G HA2 -0.414 3.546 3.960 0.000 0.000 0.310 30 G HA3 -0.414 3.546 3.960 0.000 0.000 0.310 30 G C 0.671 175.742 174.900 0.285 0.000 1.183 30 G CA 1.112 46.314 45.100 0.170 0.000 0.979 30 G HN 0.837 nan 8.290 nan 0.000 0.545 31 T N -3.298 111.390 114.554 0.224 0.000 3.339 31 T HA 0.586 4.936 4.350 0.000 0.000 0.292 31 T C 0.554 175.311 174.700 0.095 0.000 1.012 31 T CA 1.001 63.247 62.100 0.244 0.000 0.937 31 T CB 0.480 69.475 68.868 0.213 0.000 1.164 31 T HN 0.833 nan 8.240 nan 0.000 0.509 32 S N 1.849 117.568 115.700 0.032 0.000 4.069 32 S HA 0.470 4.940 4.470 0.000 0.000 0.192 32 S C -0.358 173.994 174.600 -0.413 0.000 1.441 32 S CA -0.554 57.618 58.200 -0.047 0.000 0.994 32 S CB -0.759 62.486 63.200 0.075 0.000 1.456 32 S HN 0.608 nan 8.310 nan 0.000 0.458 33 I N 1.914 122.035 120.570 -0.748 0.000 2.647 33 I HA 0.440 4.610 4.170 0.000 0.000 0.295 33 I C -0.889 174.601 176.117 -1.046 0.000 1.078 33 I CA -0.444 60.308 61.300 -0.913 0.000 1.048 33 I CB 1.479 38.714 38.000 -1.275 0.000 1.239 33 I HN 0.360 nan 8.210 nan 0.000 0.421 34 H N 4.250 123.036 119.070 -0.474 0.000 2.806 34 H HA 0.315 4.871 4.556 0.000 0.000 0.367 34 H C -1.760 173.279 175.328 -0.482 0.000 1.136 34 H CA -0.552 55.251 56.048 -0.408 0.000 1.178 34 H CB 1.345 30.867 29.762 -0.398 0.000 1.718 34 H HN 0.522 nan 8.280 nan 0.000 0.540 35 W N 1.807 122.977 121.300 -0.216 0.000 2.573 35 W HA 0.493 5.153 4.660 0.000 0.000 0.326 35 W C -0.797 175.501 176.519 -0.368 0.000 1.049 35 W CA -0.484 56.786 57.345 -0.125 0.000 1.220 35 W CB 1.107 30.546 29.460 -0.036 0.000 1.373 35 W HN 0.326 nan 8.180 nan 0.000 0.507 36 F N 1.463 121.609 119.950 0.327 0.000 2.551 36 F HA 0.354 4.881 4.527 0.000 0.000 0.316 36 F C 0.064 175.929 175.800 0.109 0.000 1.089 36 F CA -1.200 56.909 58.000 0.181 0.000 0.915 36 F CB 2.031 41.131 39.000 0.167 0.000 1.186 36 F HN 0.156 nan 8.300 nan 0.000 0.456 37 Q N 2.748 122.608 119.800 0.101 0.000 2.316 37 Q HA 0.375 4.715 4.340 0.000 0.000 0.264 37 Q C -1.402 174.515 176.000 -0.138 0.000 0.987 37 Q CA -0.703 54.941 55.803 -0.265 0.000 0.852 37 Q CB 1.830 30.374 28.738 -0.323 0.000 1.287 37 Q HN 0.761 nan 8.270 nan 0.000 0.448 38 Q N 4.234 123.917 119.800 -0.194 0.000 2.347 38 Q HA 0.334 4.674 4.340 0.000 0.000 0.265 38 Q C -1.061 174.876 176.000 -0.106 0.000 1.024 38 Q CA -0.501 55.258 55.803 -0.073 0.000 0.731 38 Q CB 1.148 29.924 28.738 0.063 0.000 1.245 38 Q HN 0.612 nan 8.270 nan 0.000 0.472 39 R N 1.911 122.360 120.500 -0.086 0.000 2.615 39 R HA 0.221 4.561 4.340 0.000 0.000 0.270 39 R C 0.243 176.526 176.300 -0.028 0.000 1.081 39 R CA -0.668 55.401 56.100 -0.052 0.000 1.154 39 R CB 0.512 30.790 30.300 -0.037 0.000 1.063 39 R HN 0.544 nan 8.270 nan 0.000 0.519 40 I N 2.638 123.201 120.570 -0.012 0.000 2.752 40 I HA -0.137 4.033 4.170 0.000 0.000 0.287 40 I C 0.224 176.335 176.117 -0.010 0.000 1.188 40 I CA 0.431 61.730 61.300 -0.002 0.000 1.427 40 I CB 0.003 38.010 38.000 0.013 0.000 1.365 40 I HN 0.644 nan 8.210 nan 0.000 0.585 41 N N 3.327 122.019 118.700 -0.012 0.000 2.753 41 N HA -0.170 4.570 4.740 0.000 0.000 0.251 41 N C -0.079 175.413 175.510 -0.030 0.000 1.097 41 N CA 1.150 54.188 53.050 -0.020 0.000 0.786 41 N CB -1.706 36.773 38.487 -0.014 0.000 1.137 41 N HN 0.837 nan 8.380 nan 0.000 0.566 42 G N -1.420 107.359 108.800 -0.035 0.000 2.537 42 G HA2 0.651 4.611 3.960 0.000 0.000 0.308 42 G HA3 0.651 4.611 3.960 0.000 0.000 0.308 42 G C -0.429 174.436 174.900 -0.058 0.000 1.237 42 G CA -0.238 44.837 45.100 -0.043 0.000 0.968 42 G HN 0.057 nan 8.290 nan 0.000 0.481 43 S N 0.905 116.568 115.700 -0.062 0.000 2.601 43 S HA 0.473 4.943 4.470 0.000 0.000 0.271 43 S C -2.195 172.364 174.600 -0.070 0.000 1.305 43 S CA -0.613 57.538 58.200 -0.081 0.000 1.022 43 S CB 1.216 64.371 63.200 -0.075 0.000 0.940 43 S HN 0.422 nan 8.310 nan 0.000 0.525 44 P HA 0.217 nan 4.420 nan 0.000 0.269 44 P C -0.585 176.763 177.300 0.081 0.000 1.209 44 P CA -0.214 62.865 63.100 -0.035 0.000 0.776 44 P CB 0.401 31.975 31.700 -0.210 0.000 0.876 45 R N 2.740 123.344 120.500 0.173 0.000 2.473 45 R HA 0.355 4.695 4.340 0.000 0.000 0.303 45 R C -1.128 175.237 176.300 0.109 0.000 1.002 45 R CA -1.018 55.149 56.100 0.110 0.000 0.884 45 R CB 0.562 30.855 30.300 -0.013 0.000 1.173 45 R HN 0.338 nan 8.270 nan 0.000 0.464 46 L N 5.862 127.112 121.223 0.045 0.000 2.534 46 L HA 0.087 4.427 4.340 0.000 0.000 0.271 46 L C 0.016 176.750 176.870 -0.227 0.000 1.178 46 L CA 0.701 55.350 54.840 -0.318 0.000 0.907 46 L CB 0.609 42.499 42.059 -0.281 0.000 1.164 46 L HN 0.846 nan 8.230 nan 0.000 0.482 47 L N 5.215 126.295 121.223 -0.238 0.000 2.356 47 L HA 0.278 4.618 4.340 0.000 0.000 0.193 47 L C 0.081 176.910 176.870 -0.068 0.000 1.087 47 L CA 0.034 54.772 54.840 -0.171 0.000 0.817 47 L CB 0.039 42.000 42.059 -0.163 0.000 1.035 47 L HN 0.437 nan 8.230 nan 0.000 0.482 48 I N -0.020 120.551 120.570 0.000 0.000 2.608 48 I HA 0.334 4.504 4.170 0.000 0.000 0.295 48 I C -0.601 175.554 176.117 0.063 0.000 1.049 48 I CA -0.333 61.018 61.300 0.085 0.000 1.063 48 I CB 1.986 40.097 38.000 0.184 0.000 1.248 48 I HN 0.123 nan 8.210 nan 0.000 0.424 49 E N 4.385 124.638 120.200 0.089 0.000 2.210 49 E HA 0.371 4.721 4.350 0.000 0.000 0.266 49 E C -1.445 175.225 176.600 0.117 0.000 0.883 49 E CA -0.556 55.913 56.400 0.115 0.000 0.761 49 E CB 1.239 31.035 29.700 0.160 0.000 1.156 49 E HN 0.415 nan 8.360 nan 0.000 0.412 50 Y N 2.362 122.584 120.300 -0.132 0.000 2.988 50 Y HA -0.371 4.179 4.550 0.000 0.000 0.193 50 Y C 0.795 176.656 175.900 -0.066 0.000 1.388 50 Y CA 1.017 59.002 58.100 -0.191 0.000 0.904 50 Y CB -2.138 36.313 38.460 -0.014 0.000 1.297 50 Y HN 0.835 nan 8.280 nan 0.000 0.432 51 A N -1.030 121.793 122.820 0.004 0.000 1.344 51 A HA -0.396 3.924 4.320 0.000 0.000 0.222 51 A C 1.718 179.437 177.584 0.224 0.000 0.391 51 A CA 2.973 55.119 52.037 0.181 0.000 1.096 51 A CB -2.114 17.047 19.000 0.268 0.000 1.468 51 A HN 1.696 nan 8.150 nan 0.000 0.722 52 S N -0.605 115.203 115.700 0.180 0.000 2.744 52 S HA 0.384 4.854 4.470 0.000 0.000 0.265 52 S C -0.003 174.673 174.600 0.126 0.000 1.065 52 S CA 0.588 58.877 58.200 0.147 0.000 1.191 52 S CB 0.200 63.476 63.200 0.126 0.000 1.150 52 S HN 0.722 nan 8.310 nan 0.000 0.646 53 E N 3.440 123.727 120.200 0.145 0.000 2.290 53 E HA 0.360 4.710 4.350 0.000 0.000 0.277 53 E C -0.158 176.511 176.600 0.115 0.000 1.035 53 E CA -0.202 56.277 56.400 0.131 0.000 0.873 53 E CB 0.823 30.624 29.700 0.169 0.000 1.029 53 E HN 0.534 nan 8.360 nan 0.000 0.419 54 S N 3.486 119.239 115.700 0.089 0.000 2.584 54 S HA 0.354 4.824 4.470 0.000 0.000 0.273 54 S C 0.226 174.861 174.600 0.058 0.000 1.311 54 S CA -0.900 57.343 58.200 0.072 0.000 1.034 54 S CB 0.853 64.093 63.200 0.067 0.000 0.939 54 S HN 0.312 nan 8.310 nan 0.000 0.513 55 I N 2.131 122.722 120.570 0.036 0.000 2.428 55 I HA 0.288 4.458 4.170 0.000 0.000 0.296 55 I C 0.932 177.059 176.117 0.015 0.000 0.985 55 I CA -0.298 61.013 61.300 0.018 0.000 1.260 55 I CB 1.565 39.555 38.000 -0.017 0.000 1.389 55 I HN 0.833 nan 8.210 nan 0.000 0.484 56 S N 3.494 119.203 115.700 0.016 0.000 2.549 56 S HA 0.378 4.848 4.470 0.000 0.000 0.283 56 S C 1.020 175.624 174.600 0.006 0.000 1.320 56 S CA 0.660 58.869 58.200 0.015 0.000 1.058 56 S CB 0.277 63.486 63.200 0.016 0.000 0.882 56 S HN 1.082 nan 8.310 nan 0.000 0.498 57 G N 3.698 112.504 108.800 0.010 0.000 2.157 57 G HA2 -0.176 3.784 3.960 0.000 0.000 0.248 57 G HA3 -0.176 3.784 3.960 0.000 0.000 0.248 57 G C -0.011 174.889 174.900 -0.001 0.000 0.979 57 G CA 0.077 45.181 45.100 0.005 0.000 0.650 57 G HN 0.634 nan 8.290 nan 0.000 0.529 58 I N 1.509 122.079 120.570 0.001 0.000 2.392 58 I HA 0.373 4.543 4.170 0.000 0.000 0.295 58 I C -1.547 174.616 176.117 0.077 0.000 0.985 58 I CA -2.876 58.417 61.300 -0.011 0.000 1.221 58 I CB 0.684 38.649 38.000 -0.060 0.000 1.366 58 I HN -0.147 nan 8.210 nan 0.000 0.467 59 P HA 0.031 nan 4.420 nan 0.000 0.267 59 P C 0.922 178.369 177.300 0.246 0.000 1.201 59 P CA 0.028 63.265 63.100 0.228 0.000 0.775 59 P CB 0.477 32.390 31.700 0.354 0.000 0.854 60 S N 2.440 118.222 115.700 0.138 0.000 2.453 60 S HA -0.174 4.296 4.470 0.000 0.000 0.231 60 S C 1.591 176.231 174.600 0.066 0.000 1.005 60 S CA 0.580 58.836 58.200 0.093 0.000 0.949 60 S CB -0.607 62.623 63.200 0.049 0.000 0.774 60 S HN 0.576 nan 8.310 nan 0.000 0.510 61 R N 0.345 120.856 120.500 0.018 0.000 2.152 61 R HA 0.027 4.367 4.340 0.000 0.000 0.232 61 R C -0.239 175.931 176.300 -0.217 0.000 1.117 61 R CA 0.634 56.650 56.100 -0.139 0.000 0.981 61 R CB -0.878 29.267 30.300 -0.257 0.000 0.870 61 R HN 0.427 nan 8.270 nan 0.000 0.451 62 F N 2.710 122.658 119.950 -0.003 0.000 2.471 62 F HA 0.176 4.703 4.527 0.000 0.000 0.365 62 F C 0.532 176.318 175.800 -0.023 0.000 1.095 62 F CA -0.111 57.880 58.000 -0.015 0.000 1.174 62 F CB 1.037 40.042 39.000 0.009 0.000 1.105 62 F HN 0.127 nan 8.300 nan 0.000 0.535 63 S N 1.717 117.465 115.700 0.079 0.000 2.627 63 S HA 0.969 5.439 4.470 0.000 0.000 0.283 63 S C -0.485 174.115 174.600 0.000 0.000 1.127 63 S CA -0.773 57.454 58.200 0.046 0.000 0.863 63 S CB 1.936 65.145 63.200 0.016 0.000 1.121 63 S HN 0.804 nan 8.310 nan 0.000 0.479 64 G N -0.028 108.792 108.800 0.033 0.000 2.658 64 G HA2 0.807 4.767 3.960 0.000 0.000 0.292 64 G HA3 0.807 4.767 3.960 0.000 0.000 0.292 64 G C -0.830 174.133 174.900 0.105 0.000 1.320 64 G CA -0.411 44.717 45.100 0.048 0.000 0.933 64 G HN 1.723 nan 8.290 nan 0.000 0.476 65 S N -1.802 113.999 115.700 0.168 0.000 2.636 65 S HA 0.921 5.392 4.470 0.000 0.000 0.268 65 S C -0.128 174.625 174.600 0.254 0.000 1.159 65 S CA 0.240 58.540 58.200 0.167 0.000 0.815 65 S CB 1.406 64.659 63.200 0.089 0.000 1.130 65 S HN 2.756 nan 8.310 nan 0.000 0.471 66 G N -0.096 108.801 108.800 0.161 0.000 2.570 66 G HA2 0.458 4.418 3.960 0.000 0.000 0.686 66 G HA3 0.458 4.418 3.960 0.000 0.000 0.686 66 G C -0.603 174.312 174.900 0.025 0.000 1.257 66 G CA 0.029 45.150 45.100 0.035 0.000 0.846 66 G HN 2.433 nan 8.290 nan 0.000 0.627 67 S N -0.587 114.944 115.700 -0.282 0.000 2.542 67 S HA 0.954 5.424 4.470 0.000 0.000 0.276 67 S C 0.812 175.229 174.600 -0.304 0.000 1.148 67 S CA 0.747 58.867 58.200 -0.132 0.000 0.886 67 S CB 1.452 64.664 63.200 0.019 0.000 1.109 67 S HN 3.137 nan 8.310 nan 0.000 0.458 68 G N 2.375 111.112 108.800 -0.106 0.000 3.692 68 G HA2 -0.302 3.658 3.960 0.000 0.000 0.265 68 G HA3 -0.302 3.658 3.960 0.000 0.000 0.265 68 G C 0.948 175.810 174.900 -0.064 0.000 1.733 68 G CA 1.104 46.170 45.100 -0.056 0.000 1.144 68 G HN 2.111 nan 8.290 nan 0.000 0.602 69 T N -2.089 112.343 114.554 -0.203 0.000 3.056 69 T HA 0.359 4.709 4.350 0.000 0.000 0.243 69 T C 0.391 174.977 174.700 -0.190 0.000 0.995 69 T CA 1.270 63.324 62.100 -0.076 0.000 1.091 69 T CB 0.377 69.231 68.868 -0.024 0.000 0.990 69 T HN 0.437 nan 8.240 nan 0.000 0.464 70 D N 1.119 121.286 120.400 -0.388 0.000 2.210 70 D HA 0.622 5.263 4.640 0.000 0.000 0.249 70 D C -1.116 174.820 176.300 -0.607 0.000 1.078 70 D CA -0.222 53.611 54.000 -0.278 0.000 0.875 70 D CB 1.084 41.801 40.800 -0.138 0.000 1.175 70 D HN 0.309 nan 8.370 nan 0.000 0.440 71 F N -0.242 119.807 119.950 0.163 0.000 2.613 71 F HA 0.462 4.989 4.527 0.000 0.000 0.310 71 F C 0.144 176.151 175.800 0.344 0.000 1.085 71 F CA -0.685 57.463 58.000 0.247 0.000 0.945 71 F CB 2.384 41.548 39.000 0.274 0.000 1.298 71 F HN -0.063 nan 8.300 nan 0.000 0.455 72 T N 2.783 117.635 114.554 0.497 0.000 2.971 72 T HA 0.519 4.869 4.350 0.000 0.000 0.304 72 T C -1.692 172.990 174.700 -0.029 0.000 1.038 72 T CA -0.462 61.781 62.100 0.238 0.000 1.007 72 T CB 1.821 70.750 68.868 0.102 0.000 1.055 72 T HN 0.448 nan 8.240 nan 0.000 0.451 73 L N 2.979 123.920 121.223 -0.471 0.000 2.317 73 L HA 0.815 5.155 4.340 0.000 0.000 0.281 73 L C -0.550 176.188 176.870 -0.220 0.000 1.024 73 L CA 0.279 54.712 54.840 -0.679 0.000 0.810 73 L CB 1.598 42.727 42.059 -1.549 0.000 1.240 73 L HN 0.693 nan 8.230 nan 0.000 0.427 74 T N 5.927 120.385 114.554 -0.159 0.000 2.886 74 T HA 0.576 4.927 4.350 0.000 0.000 0.292 74 T C -0.458 174.140 174.700 -0.171 0.000 1.012 74 T CA -0.241 61.769 62.100 -0.150 0.000 0.982 74 T CB 1.163 69.955 68.868 -0.125 0.000 1.018 74 T HN 0.422 nan 8.240 nan 0.000 0.451 75 I N 3.504 123.929 120.570 -0.242 0.000 2.330 75 I HA 0.259 4.429 4.170 0.000 0.000 0.289 75 I C 0.801 176.763 176.117 -0.257 0.000 1.001 75 I CA -0.809 60.283 61.300 -0.347 0.000 1.193 75 I CB 1.452 39.207 38.000 -0.409 0.000 1.345 75 I HN 0.552 nan 8.210 nan 0.000 0.461 76 N N 2.656 121.222 118.700 -0.223 0.000 2.025 76 N HA -0.139 4.601 4.740 0.000 0.000 0.194 76 N C 0.630 176.055 175.510 -0.143 0.000 1.044 76 N CA 1.217 54.176 53.050 -0.151 0.000 0.851 76 N CB 0.058 38.477 38.487 -0.114 0.000 1.036 76 N HN 0.517 nan 8.380 nan 0.000 0.422 77 S N 0.413 116.020 115.700 -0.155 0.000 2.745 77 S HA 0.403 4.873 4.470 0.000 0.000 0.283 77 S C -0.883 173.632 174.600 -0.142 0.000 1.170 77 S CA -0.700 57.426 58.200 -0.124 0.000 1.119 77 S CB 0.267 63.414 63.200 -0.088 0.000 1.035 77 S HN -0.066 nan 8.310 nan 0.000 0.483 78 V N 5.290 125.122 119.914 -0.137 0.000 2.637 78 V HA 0.301 4.421 4.120 0.000 0.000 0.296 78 V C 0.562 176.613 176.094 -0.071 0.000 1.046 78 V CA 0.212 62.438 62.300 -0.123 0.000 1.066 78 V CB 0.846 32.604 31.823 -0.109 0.000 0.968 78 V HN 0.814 nan 8.190 nan 0.000 0.483 79 E N 1.949 122.124 120.200 -0.041 0.000 2.281 79 E HA 0.307 4.657 4.350 0.000 0.000 0.262 79 E C 0.877 177.484 176.600 0.012 0.000 0.933 79 E CA -0.033 56.359 56.400 -0.012 0.000 0.809 79 E CB 1.743 31.445 29.700 0.004 0.000 1.242 79 E HN 0.748 nan 8.360 nan 0.000 0.418 80 S N 0.816 116.517 115.700 0.001 0.000 2.400 80 S HA -0.194 4.276 4.470 0.000 0.000 0.232 80 S C 1.326 175.940 174.600 0.024 0.000 1.025 80 S CA 1.320 59.519 58.200 -0.003 0.000 0.993 80 S CB -0.241 62.943 63.200 -0.026 0.000 0.808 80 S HN 0.639 nan 8.310 nan 0.000 0.478 81 E N 1.204 121.429 120.200 0.042 0.000 2.502 81 E HA -0.023 4.327 4.350 0.000 0.000 0.194 81 E C 0.039 176.712 176.600 0.121 0.000 1.062 81 E CA 0.432 56.870 56.400 0.062 0.000 0.867 81 E CB -0.359 29.374 29.700 0.055 0.000 0.888 81 E HN 0.488 nan 8.360 nan 0.000 0.510 82 D N 1.958 122.454 120.400 0.160 0.000 2.349 82 D HA 0.057 4.697 4.640 0.000 0.000 0.224 82 D C 1.149 177.634 176.300 0.309 0.000 1.029 82 D CA -0.002 54.172 54.000 0.289 0.000 0.879 82 D CB -0.157 40.801 40.800 0.264 0.000 0.906 82 D HN 0.470 nan 8.370 nan 0.000 0.528 83 I N -0.866 119.814 120.570 0.183 0.000 2.752 83 I HA 0.322 4.492 4.170 0.000 0.000 0.286 83 I C 0.130 176.325 176.117 0.129 0.000 1.180 83 I CA -0.140 61.257 61.300 0.162 0.000 1.404 83 I CB 0.030 38.078 38.000 0.080 0.000 1.389 83 I HN -0.164 nan 8.210 nan 0.000 0.549 84 A N 4.661 127.572 122.820 0.152 0.000 2.456 84 A HA 0.441 4.761 4.320 0.000 0.000 0.294 84 A C -1.539 176.010 177.584 -0.058 0.000 1.057 84 A CA -0.861 51.151 52.037 -0.041 0.000 0.623 84 A CB 0.861 19.703 19.000 -0.264 0.000 1.338 84 A HN 0.705 nan 8.150 nan 0.000 0.464 85 D N 0.141 120.427 120.400 -0.189 0.000 2.210 85 D HA 0.578 5.219 4.640 0.000 0.000 0.249 85 D C -1.426 174.571 176.300 -0.505 0.000 1.062 85 D CA 0.867 54.729 54.000 -0.231 0.000 0.891 85 D CB 0.908 41.593 40.800 -0.191 0.000 1.186 85 D HN 0.353 nan 8.370 nan 0.000 0.432 86 Y N 1.018 121.098 120.300 -0.367 0.000 2.350 86 Y HA 0.342 4.892 4.550 0.000 0.000 0.338 86 Y C -0.594 175.125 175.900 -0.301 0.000 0.961 86 Y CA -0.841 57.084 58.100 -0.292 0.000 1.100 86 Y CB 1.274 39.368 38.460 -0.610 0.000 1.179 86 Y HN 0.226 nan 8.280 nan 0.000 0.454 87 Y N 1.682 122.177 120.300 0.325 0.000 2.409 87 Y HA 0.544 5.094 4.550 0.000 0.000 0.343 87 Y C 0.154 176.156 175.900 0.171 0.000 0.973 87 Y CA -1.477 56.781 58.100 0.263 0.000 1.064 87 Y CB 1.359 39.951 38.460 0.220 0.000 1.207 87 Y HN 0.747 nan 8.280 nan 0.000 0.452 88 c N 1.751 120.300 118.600 -0.085 0.000 2.398 88 c HA 0.774 5.344 4.570 0.000 0.000 0.364 88 c C -0.470 173.507 174.090 -0.188 0.000 1.219 88 c CA -0.578 55.351 56.329 -0.667 0.000 2.312 88 c CB 1.144 42.926 42.510 -1.214 0.000 2.428 88 c HN 0.891 nan 8.230 nan 0.000 0.564 89 Q N 1.574 121.215 119.800 -0.264 0.000 2.268 89 Q HA 0.415 4.755 4.340 0.000 0.000 0.266 89 Q C -1.357 174.515 176.000 -0.214 0.000 1.006 89 Q CA -0.062 55.585 55.803 -0.261 0.000 0.824 89 Q CB 2.123 30.727 28.738 -0.225 0.000 1.306 89 Q HN 0.972 nan 8.270 nan 0.000 0.424 90 Q N 0.843 120.516 119.800 -0.212 0.000 2.230 90 Q HA 0.515 4.855 4.340 0.000 0.000 0.248 90 Q C -0.320 175.683 176.000 0.006 0.000 0.915 90 Q CA -0.239 55.478 55.803 -0.143 0.000 0.900 90 Q CB 1.700 30.349 28.738 -0.148 0.000 1.229 90 Q HN 0.514 nan 8.270 nan 0.000 0.439 91 S N 0.555 116.294 115.700 0.065 0.000 2.952 91 S HA 0.160 4.630 4.470 0.000 0.000 0.251 91 S C 0.361 174.988 174.600 0.045 0.000 1.021 91 S CA -0.371 57.895 58.200 0.110 0.000 1.067 91 S CB -0.389 63.083 63.200 0.453 0.000 1.002 91 S HN 0.757 nan 8.310 nan 0.000 0.574 92 N N 1.116 119.816 118.700 -0.001 0.000 2.171 92 N HA -0.006 4.734 4.740 0.000 0.000 0.184 92 N C 0.081 175.590 175.510 -0.002 0.000 1.021 92 N CA 1.275 54.338 53.050 0.023 0.000 0.854 92 N CB 0.397 38.895 38.487 0.018 0.000 0.994 92 N HN 0.388 nan 8.380 nan 0.000 0.426 93 V N 0.579 120.474 119.914 -0.032 0.000 2.932 93 V HA 0.339 4.459 4.120 0.000 0.000 0.307 93 V C -1.514 174.588 176.094 0.015 0.000 1.147 93 V CA -0.881 61.410 62.300 -0.015 0.000 0.951 93 V CB 1.250 33.062 31.823 -0.018 0.000 1.031 93 V HN 0.107 nan 8.190 nan 0.000 0.426 94 W N 5.754 126.870 121.300 -0.306 0.000 2.170 94 W HA 0.536 5.196 4.660 0.000 0.000 0.336 94 W C -1.741 174.679 176.519 -0.166 0.000 1.283 94 W CA -1.849 55.303 57.345 -0.322 0.000 1.224 94 W CB -0.480 28.839 29.460 -0.235 0.000 1.132 94 W HN 0.459 nan 8.180 nan 0.000 0.571 95 P HA 0.196 nan 4.420 nan 0.000 0.277 95 P C -0.798 176.388 177.300 -0.189 0.000 1.240 95 P CA -0.359 62.711 63.100 -0.050 0.000 0.798 95 P CB 0.604 32.307 31.700 0.005 0.000 0.979 96 F N 0.932 120.704 119.950 -0.297 0.000 2.572 96 F HA 0.184 4.711 4.527 0.000 0.000 0.370 96 F C 1.541 177.158 175.800 -0.305 0.000 1.103 96 F CA 0.876 58.668 58.000 -0.347 0.000 1.286 96 F CB 0.132 38.840 39.000 -0.485 0.000 1.105 96 F HN 0.263 nan 8.300 nan 0.000 0.583 97 T N 0.497 114.941 114.554 -0.183 0.000 2.893 97 T HA 0.722 5.072 4.350 0.000 0.000 0.291 97 T C -0.876 173.631 174.700 -0.321 0.000 1.028 97 T CA -0.882 61.134 62.100 -0.141 0.000 0.995 97 T CB 1.362 70.202 68.868 -0.047 0.000 1.051 97 T HN 0.203 nan 8.240 nan 0.000 0.470 98 F N 0.332 120.256 119.950 -0.043 0.000 2.541 98 F HA 0.731 5.258 4.527 0.000 0.000 0.331 98 F C 1.246 177.055 175.800 0.015 0.000 1.057 98 F CA -0.666 57.307 58.000 -0.045 0.000 0.975 98 F CB 1.370 40.284 39.000 -0.145 0.000 1.246 98 F HN 0.980 nan 8.300 nan 0.000 0.484 99 G N -0.289 108.667 108.800 0.261 0.000 2.599 99 G HA2 0.338 4.298 3.960 0.000 0.000 0.264 99 G HA3 0.338 4.298 3.960 0.000 0.000 0.264 99 G C 0.666 175.741 174.900 0.292 0.000 1.200 99 G CA -0.074 45.154 45.100 0.213 0.000 0.896 99 G HN 0.744 nan 8.290 nan 0.000 0.536 100 S N -0.803 115.024 115.700 0.212 0.000 2.423 100 S HA 0.319 4.789 4.470 0.000 0.000 0.231 100 S C 1.309 176.043 174.600 0.224 0.000 1.014 100 S CA 0.739 59.058 58.200 0.198 0.000 0.965 100 S CB -0.555 62.726 63.200 0.136 0.000 0.785 100 S HN 2.390 nan 8.310 nan 0.000 0.495 101 G N -0.758 108.142 108.800 0.166 0.000 2.617 101 G HA2 0.202 4.162 3.960 0.000 0.000 0.686 101 G HA3 0.202 4.162 3.960 0.000 0.000 0.686 101 G C -0.796 174.105 174.900 0.001 0.000 1.214 101 G CA -0.587 44.453 45.100 -0.101 0.000 0.796 101 G HN 0.444 nan 8.290 nan 0.000 0.654 102 T N 1.166 115.716 114.554 -0.007 0.000 2.886 102 T HA 0.607 4.957 4.350 0.000 0.000 0.292 102 T C -0.102 174.710 174.700 0.186 0.000 1.012 102 T CA -0.644 61.560 62.100 0.174 0.000 0.982 102 T CB 1.945 71.062 68.868 0.416 0.000 1.018 102 T HN 0.708 nan 8.240 nan 0.000 0.451 103 K N 2.905 123.416 120.400 0.185 0.000 2.265 103 K HA 0.541 4.861 4.320 0.000 0.000 0.267 103 K C -1.045 175.704 176.600 0.249 0.000 0.994 103 K CA -0.840 55.561 56.287 0.189 0.000 0.860 103 K CB 0.703 33.271 32.500 0.114 0.000 1.099 103 K HN 0.324 nan 8.250 nan 0.000 0.448 104 L N 4.646 126.071 121.223 0.336 0.000 2.261 104 L HA 0.279 4.619 4.340 0.000 0.000 0.289 104 L C -0.733 176.255 176.870 0.196 0.000 1.059 104 L CA 0.353 55.366 54.840 0.287 0.000 0.816 104 L CB 0.791 43.102 42.059 0.421 0.000 1.191 104 L HN 0.673 nan 8.230 nan 0.000 0.431 105 E N 4.787 125.072 120.200 0.141 0.000 2.227 105 E HA 0.468 4.818 4.350 0.000 0.000 0.268 105 E C -0.891 175.772 176.600 0.105 0.000 0.990 105 E CA -0.860 55.621 56.400 0.136 0.000 0.856 105 E CB 2.055 31.845 29.700 0.151 0.000 1.159 105 E HN 0.391 nan 8.360 nan 0.000 0.401 106 I N 2.271 122.903 120.570 0.103 0.000 2.378 106 I HA 0.230 4.400 4.170 0.000 0.000 0.291 106 I C 0.108 176.256 176.117 0.052 0.000 0.992 106 I CA -0.592 60.736 61.300 0.047 0.000 1.154 106 I CB 1.442 39.441 38.000 -0.002 0.000 1.315 106 I HN 0.350 nan 8.210 nan 0.000 0.448 107 K N 5.644 126.052 120.400 0.013 0.000 2.154 107 K HA 0.520 4.840 4.320 0.000 0.000 0.264 107 K C -0.062 176.396 176.600 -0.237 0.000 1.008 107 K CA -0.532 55.746 56.287 -0.015 0.000 0.937 107 K CB 1.653 34.172 32.500 0.032 0.000 1.002 107 K HN 0.490 nan 8.250 nan 0.000 0.469 108 R N 0.227 120.427 120.500 -0.500 0.000 2.716 108 R HA 0.389 4.729 4.340 0.000 0.000 0.271 108 R C -1.429 174.636 176.300 -0.391 0.000 1.028 108 R CA -0.603 55.131 56.100 -0.610 0.000 0.883 108 R CB 1.749 31.426 30.300 -1.038 0.000 1.250 108 R HN 0.766 nan 8.270 nan 0.000 0.465 109 A N 1.298 124.008 122.820 -0.183 0.000 2.386 109 A HA 0.215 4.535 4.320 0.000 0.000 0.246 109 A C -0.569 177.081 177.584 0.110 0.000 1.089 109 A CA -0.130 51.900 52.037 -0.011 0.000 0.790 109 A CB 0.115 19.116 19.000 0.001 0.000 1.042 109 A HN 0.637 nan 8.150 nan 0.000 0.497 110 D N 0.269 120.783 120.400 0.189 0.000 2.345 110 D HA 0.499 5.139 4.640 0.000 0.000 0.247 110 D C -0.097 176.349 176.300 0.244 0.000 1.108 110 D CA 1.006 55.174 54.000 0.280 0.000 0.894 110 D CB 1.322 42.236 40.800 0.190 0.000 1.203 110 D HN 0.714 nan 8.370 nan 0.000 0.430 111 A N 1.095 124.118 122.820 0.338 0.000 2.427 111 A HA 0.664 4.984 4.320 0.000 0.000 0.298 111 A C -0.399 177.389 177.584 0.339 0.000 1.036 111 A CA -0.740 51.462 52.037 0.275 0.000 0.701 111 A CB 1.438 20.573 19.000 0.227 0.000 1.250 111 A HN 0.541 nan 8.150 nan 0.000 0.412 112 A N 3.745 126.709 122.820 0.240 0.000 2.371 112 A HA 0.734 5.054 4.320 0.000 0.000 0.257 112 A C -2.221 175.434 177.584 0.118 0.000 1.089 112 A CA -1.213 50.938 52.037 0.190 0.000 0.794 112 A CB -0.296 18.786 19.000 0.136 0.000 1.029 112 A HN 0.604 nan 8.150 nan 0.000 0.488 113 P HA 0.253 nan 4.420 nan 0.000 0.276 113 P C -0.557 176.760 177.300 0.029 0.000 1.244 113 P CA -0.118 62.997 63.100 0.025 0.000 0.801 113 P CB 0.756 32.309 31.700 -0.245 0.000 1.006 114 T N 1.470 116.068 114.554 0.072 0.000 2.910 114 T HA 0.260 4.610 4.350 0.000 0.000 0.323 114 T C 0.243 174.977 174.700 0.056 0.000 1.091 114 T CA -0.300 61.833 62.100 0.056 0.000 0.960 114 T CB -0.266 68.645 68.868 0.071 0.000 1.024 114 T HN 0.073 nan 8.240 nan 0.000 0.509 115 V N 3.419 123.339 119.914 0.009 0.000 2.583 115 V HA 0.453 4.573 4.120 0.000 0.000 0.287 115 V C 0.435 176.531 176.094 0.003 0.000 1.051 115 V CA -0.300 61.996 62.300 -0.007 0.000 1.010 115 V CB 1.351 33.131 31.823 -0.071 0.000 0.988 115 V HN 0.840 nan 8.190 nan 0.000 0.478 116 S N 4.542 120.260 115.700 0.030 0.000 2.668 116 S HA 0.565 5.035 4.470 0.000 0.000 0.277 116 S C -0.646 173.842 174.600 -0.187 0.000 1.170 116 S CA -0.370 57.782 58.200 -0.080 0.000 0.994 116 S CB 1.574 64.818 63.200 0.073 0.000 1.051 116 S HN 0.661 nan 8.310 nan 0.000 0.484 117 I N 3.118 123.474 120.570 -0.357 0.000 2.498 117 I HA 0.680 4.850 4.170 0.000 0.000 0.301 117 I C -1.705 174.030 176.117 -0.636 0.000 0.984 117 I CA -0.951 60.215 61.300 -0.224 0.000 1.204 117 I CB 0.842 38.873 38.000 0.051 0.000 1.362 117 I HN 0.567 nan 8.210 nan 0.000 0.471 118 F N 6.120 125.989 119.950 -0.136 0.000 2.561 118 F HA 0.507 5.034 4.527 0.000 0.000 0.313 118 F C -2.322 173.235 175.800 -0.406 0.000 1.126 118 F CA -1.966 55.862 58.000 -0.287 0.000 0.918 118 F CB 1.467 40.333 39.000 -0.224 0.000 1.199 118 F HN 0.265 nan 8.300 nan 0.000 0.444 119 P HA 0.282 nan 4.420 nan 0.000 0.274 119 P C -2.654 174.523 177.300 -0.204 0.000 1.256 119 P CA -1.506 61.342 63.100 -0.421 0.000 0.795 119 P CB -0.014 31.403 31.700 -0.472 0.000 1.038 120 P HA 0.079 nan 4.420 nan 0.000 0.271 120 P C -0.026 177.180 177.300 -0.157 0.000 1.216 120 P CA 0.013 62.944 63.100 -0.281 0.000 0.771 120 P CB 0.125 31.512 31.700 -0.521 0.000 0.864 121 S N 0.958 116.587 115.700 -0.117 0.000 2.600 121 S HA 0.082 4.553 4.470 0.000 0.000 0.265 121 S C 1.456 176.028 174.600 -0.046 0.000 1.325 121 S CA 0.176 58.337 58.200 -0.065 0.000 1.002 121 S CB 0.221 63.387 63.200 -0.057 0.000 0.921 121 S HN 0.477 nan 8.310 nan 0.000 0.554 122 S N 0.426 116.115 115.700 -0.018 0.000 2.419 122 S HA -0.141 4.329 4.470 0.000 0.000 0.233 122 S C 1.295 175.887 174.600 -0.013 0.000 1.016 122 S CA 1.091 59.290 58.200 -0.003 0.000 0.974 122 S CB -0.728 62.477 63.200 0.008 0.000 0.786 122 S HN 0.795 nan 8.310 nan 0.000 0.492 123 E N 1.605 121.791 120.200 -0.023 0.000 2.047 123 E HA -0.119 4.231 4.350 0.000 0.000 0.191 123 E C 2.255 178.835 176.600 -0.034 0.000 0.987 123 E CA 1.335 57.720 56.400 -0.026 0.000 0.799 123 E CB -0.351 29.332 29.700 -0.029 0.000 0.752 123 E HN 0.714 nan 8.360 nan 0.000 0.449 124 Q N 0.197 119.965 119.800 -0.053 0.000 2.167 124 Q HA -0.092 4.248 4.340 0.000 0.000 0.202 124 Q C 1.991 177.954 176.000 -0.061 0.000 0.970 124 Q CA 0.796 56.558 55.803 -0.068 0.000 0.855 124 Q CB 0.026 28.702 28.738 -0.104 0.000 0.911 124 Q HN 0.292 nan 8.270 nan 0.000 0.438 125 L N -0.154 121.038 121.223 -0.051 0.000 2.201 125 L HA -0.140 4.200 4.340 0.000 0.000 0.212 125 L C 2.214 179.084 176.870 -0.000 0.000 1.105 125 L CA 1.188 56.017 54.840 -0.019 0.000 0.775 125 L CB -0.334 41.736 42.059 0.017 0.000 0.913 125 L HN 0.248 nan 8.230 nan 0.000 0.440 126 T N -1.859 112.691 114.554 -0.006 0.000 2.857 126 T HA -0.162 4.188 4.350 0.000 0.000 0.266 126 T C 2.073 176.769 174.700 -0.006 0.000 1.048 126 T CA 1.536 63.635 62.100 -0.002 0.000 1.139 126 T CB -0.057 68.808 68.868 -0.004 0.000 0.874 126 T HN 0.232 nan 8.240 nan 0.000 0.455 127 S N -0.125 115.566 115.700 -0.015 0.000 2.481 127 S HA 0.209 4.679 4.470 0.000 0.000 0.231 127 S C 1.589 176.180 174.600 -0.014 0.000 0.996 127 S CA 1.012 59.202 58.200 -0.017 0.000 0.942 127 S CB -0.536 62.649 63.200 -0.025 0.000 0.768 127 S HN 0.802 nan 8.310 nan 0.000 0.520 128 G N -0.393 108.400 108.800 -0.012 0.000 2.141 128 G HA2 -0.014 3.946 3.960 0.000 0.000 0.195 128 G HA3 -0.014 3.946 3.960 0.000 0.000 0.195 128 G C 0.139 175.030 174.900 -0.016 0.000 1.012 128 G CA -0.146 44.950 45.100 -0.006 0.000 0.696 128 G HN 0.977 nan 8.290 nan 0.000 0.508 129 G N -1.448 107.330 108.800 -0.036 0.000 2.605 129 G HA2 0.964 4.924 3.960 0.000 0.000 0.296 129 G HA3 0.964 4.924 3.960 0.000 0.000 0.296 129 G C -0.503 174.332 174.900 -0.108 0.000 1.304 129 G CA -0.096 44.968 45.100 -0.060 0.000 0.941 129 G HN 1.772 nan 8.290 nan 0.000 0.475 130 A N 0.514 123.242 122.820 -0.153 0.000 2.768 130 A HA 0.672 4.992 4.320 0.000 0.000 0.298 130 A C -0.335 177.057 177.584 -0.321 0.000 1.159 130 A CA -0.387 51.468 52.037 -0.302 0.000 0.783 130 A CB 0.732 19.551 19.000 -0.302 0.000 1.333 130 A HN 0.724 nan 8.150 nan 0.000 0.412 131 S N 0.784 116.302 115.700 -0.304 0.000 2.442 131 S HA 0.546 5.016 4.470 0.000 0.000 0.297 131 S C -0.048 174.362 174.600 -0.317 0.000 1.131 131 S CA -0.427 57.606 58.200 -0.278 0.000 1.092 131 S CB 1.392 64.474 63.200 -0.198 0.000 0.998 131 S HN 0.597 nan 8.310 nan 0.000 0.478 132 V N 4.611 124.311 119.914 -0.357 0.000 2.347 132 V HA 0.361 4.481 4.120 0.000 0.000 0.280 132 V C -0.007 176.003 176.094 -0.140 0.000 1.021 132 V CA -0.646 61.490 62.300 -0.275 0.000 0.847 132 V CB 1.225 32.822 31.823 -0.377 0.000 0.990 132 V HN 0.656 nan 8.190 nan 0.000 0.444 133 V N 3.741 123.649 119.914 -0.009 0.000 2.617 133 V HA 0.451 4.571 4.120 0.000 0.000 0.298 133 V C 0.053 176.248 176.094 0.168 0.000 1.048 133 V CA -0.412 61.871 62.300 -0.028 0.000 0.964 133 V CB 1.731 33.343 31.823 -0.351 0.000 1.004 133 V HN 0.996 nan 8.190 nan 0.000 0.466 134 c N 5.951 124.593 118.600 0.070 0.000 2.781 134 c HA 0.590 5.161 4.570 0.000 0.000 0.348 134 c C -0.765 173.307 174.090 -0.030 0.000 1.051 134 c CA -0.816 55.540 56.329 0.044 0.000 1.347 134 c CB -0.858 41.617 42.510 -0.059 0.000 1.846 134 c HN 0.629 nan 8.230 nan 0.000 0.473 135 F N 5.109 125.183 119.950 0.206 0.000 2.399 135 F HA 0.675 5.202 4.527 0.000 0.000 0.342 135 F C 0.168 175.999 175.800 0.051 0.000 1.106 135 F CA -0.672 57.399 58.000 0.119 0.000 1.196 135 F CB 1.015 40.118 39.000 0.173 0.000 1.163 135 F HN 0.307 nan 8.300 nan 0.000 0.547 136 L N 4.275 125.639 121.223 0.235 0.000 2.415 136 L HA 0.407 4.747 4.340 0.000 0.000 0.268 136 L C -0.717 176.316 176.870 0.272 0.000 0.984 136 L CA -0.448 54.464 54.840 0.120 0.000 0.853 136 L CB 0.974 42.969 42.059 -0.107 0.000 1.215 136 L HN 0.408 nan 8.230 nan 0.000 0.419 137 N N 2.084 120.926 118.700 0.236 0.000 2.417 137 N HA 0.420 5.161 4.740 0.000 0.000 0.300 137 N C -0.459 175.191 175.510 0.235 0.000 1.102 137 N CA -0.850 52.325 53.050 0.208 0.000 0.886 137 N CB 1.314 39.857 38.487 0.094 0.000 1.203 137 N HN 0.494 nan 8.380 nan 0.000 0.496 138 N N -0.069 118.716 118.700 0.141 0.000 2.648 138 N HA -0.207 4.534 4.740 0.000 0.000 0.265 138 N C -1.460 174.169 175.510 0.200 0.000 1.100 138 N CA 0.457 53.560 53.050 0.088 0.000 0.715 138 N CB -1.417 37.113 38.487 0.072 0.000 0.881 138 N HN 0.485 nan 8.380 nan 0.000 0.548 139 F N -1.395 118.639 119.950 0.139 0.000 2.603 139 F HA 0.837 5.364 4.527 0.000 0.000 0.317 139 F C -0.769 175.257 175.800 0.376 0.000 1.066 139 F CA -1.390 56.706 58.000 0.161 0.000 0.941 139 F CB 1.359 40.309 39.000 -0.084 0.000 1.291 139 F HN 0.018 nan 8.300 nan 0.000 0.472 140 Y N 2.552 123.133 120.300 0.470 0.000 2.513 140 Y HA 0.608 5.159 4.550 0.000 0.000 0.340 140 Y C -2.951 173.229 175.900 0.468 0.000 1.055 140 Y CA -2.278 56.081 58.100 0.431 0.000 1.020 140 Y CB 2.716 41.331 38.460 0.258 0.000 1.301 140 Y HN 0.540 nan 8.280 nan 0.000 0.453 141 P HA 0.159 nan 4.420 nan 0.000 0.279 141 P C -0.130 177.091 177.300 -0.132 0.000 1.282 141 P CA -0.222 62.395 63.100 -0.805 0.000 0.788 141 P CB 1.429 32.759 31.700 -0.617 0.000 1.139 142 K N -0.299 119.814 120.400 -0.478 0.000 2.097 142 K HA -0.153 4.167 4.320 0.000 0.000 0.206 142 K C 0.469 177.102 176.600 0.056 0.000 1.049 142 K CA 1.037 57.027 56.287 -0.496 0.000 0.933 142 K CB -0.538 31.268 32.500 -1.156 0.000 0.717 142 K HN 0.387 nan 8.250 nan 0.000 0.442 143 D N 1.099 121.472 120.400 -0.046 0.000 2.451 143 D HA 0.051 4.691 4.640 0.000 0.000 0.254 143 D C -0.781 175.652 176.300 0.221 0.000 1.204 143 D CA 0.597 54.615 54.000 0.030 0.000 0.896 143 D CB 0.175 40.944 40.800 -0.052 0.000 1.136 143 D HN 0.254 nan 8.370 nan 0.000 0.499 144 I N 3.116 123.856 120.570 0.282 0.000 2.842 144 I HA 0.282 4.452 4.170 0.000 0.000 0.297 144 I C -1.768 174.460 176.117 0.185 0.000 1.380 144 I CA -0.853 60.569 61.300 0.204 0.000 1.018 144 I CB 1.950 39.918 38.000 -0.053 0.000 1.311 144 I HN 0.203 nan 8.210 nan 0.000 0.439 145 N N 5.326 124.065 118.700 0.065 0.000 2.491 145 N HA 0.480 5.220 4.740 0.000 0.000 0.274 145 N C -1.666 173.817 175.510 -0.046 0.000 1.023 145 N CA -0.266 52.812 53.050 0.047 0.000 0.902 145 N CB 1.968 40.482 38.487 0.046 0.000 1.267 145 N HN 0.257 nan 8.380 nan 0.000 0.503 146 V N 3.335 123.200 119.914 -0.082 0.000 2.465 146 V HA 0.385 4.505 4.120 0.000 0.000 0.279 146 V C 0.308 176.308 176.094 -0.155 0.000 1.045 146 V CA -0.543 61.644 62.300 -0.190 0.000 0.938 146 V CB 1.198 32.854 31.823 -0.277 0.000 0.986 146 V HN 0.535 nan 8.190 nan 0.000 0.467 147 K N 4.277 124.557 120.400 -0.200 0.000 2.450 147 K HA 0.341 4.661 4.320 0.000 0.000 0.257 147 K C -1.393 175.121 176.600 -0.145 0.000 0.953 147 K CA -0.551 55.676 56.287 -0.100 0.000 0.844 147 K CB 0.973 33.442 32.500 -0.051 0.000 1.103 147 K HN 0.653 nan 8.250 nan 0.000 0.429 148 W N 3.806 125.109 121.300 0.006 0.000 2.287 148 W HA 0.270 4.930 4.660 0.000 0.000 0.313 148 W C 0.108 176.630 176.519 0.005 0.000 1.267 148 W CA -0.412 56.943 57.345 0.017 0.000 1.201 148 W CB 1.030 30.507 29.460 0.029 0.000 1.196 148 W HN 0.204 nan 8.180 nan 0.000 0.536 149 K N 4.839 125.416 120.400 0.295 0.000 2.545 149 K HA 0.413 4.733 4.320 0.000 0.000 0.252 149 K C -1.001 175.650 176.600 0.084 0.000 0.948 149 K CA -0.709 55.655 56.287 0.128 0.000 0.827 149 K CB 1.576 34.099 32.500 0.039 0.000 1.128 149 K HN 0.356 nan 8.250 nan 0.000 0.429 150 I N 3.472 124.024 120.570 -0.031 0.000 2.330 150 I HA 0.084 4.254 4.170 0.000 0.000 0.286 150 I C -0.544 175.365 176.117 -0.346 0.000 1.025 150 I CA -0.394 60.755 61.300 -0.252 0.000 1.197 150 I CB 0.967 38.795 38.000 -0.285 0.000 1.358 150 I HN 0.657 nan 8.210 nan 0.000 0.467 151 D N 5.493 125.691 120.400 -0.337 0.000 2.708 151 D HA -0.196 4.444 4.640 0.000 0.000 0.236 151 D C 1.073 177.291 176.300 -0.136 0.000 1.146 151 D CA 1.663 55.531 54.000 -0.221 0.000 0.662 151 D CB -1.038 39.660 40.800 -0.169 0.000 1.059 151 D HN 1.076 nan 8.370 nan 0.000 0.428 152 G N -1.294 107.440 108.800 -0.109 0.000 2.420 152 G HA2 -0.298 3.663 3.960 0.000 0.000 0.221 152 G HA3 -0.298 3.663 3.960 0.000 0.000 0.221 152 G C 0.448 175.317 174.900 -0.052 0.000 1.117 152 G CA 0.502 45.562 45.100 -0.066 0.000 0.657 152 G HN 1.007 nan 8.290 nan 0.000 0.512 153 S N 1.166 116.825 115.700 -0.069 0.000 2.564 153 S HA 0.457 4.927 4.470 0.000 0.000 0.278 153 S C 0.389 174.975 174.600 -0.024 0.000 1.333 153 S CA 0.524 58.696 58.200 -0.048 0.000 1.048 153 S CB 1.086 64.248 63.200 -0.064 0.000 0.900 153 S HN 0.565 nan 8.310 nan 0.000 0.505 154 E N 1.764 121.966 120.200 0.003 0.000 2.390 154 E HA 0.193 4.543 4.350 0.000 0.000 0.261 154 E C -0.388 176.237 176.600 0.042 0.000 1.076 154 E CA -0.450 55.973 56.400 0.037 0.000 0.905 154 E CB 0.518 30.240 29.700 0.037 0.000 0.984 154 E HN 0.436 nan 8.360 nan 0.000 0.427 155 R N 2.635 123.186 120.500 0.086 0.000 2.337 155 R HA 0.091 4.432 4.340 0.000 0.000 0.319 155 R C 0.473 176.821 176.300 0.079 0.000 0.954 155 R CA -0.076 56.065 56.100 0.068 0.000 0.840 155 R CB 0.904 31.242 30.300 0.064 0.000 1.164 155 R HN 0.700 nan 8.270 nan 0.000 0.472 156 Q N 2.585 122.415 119.800 0.051 0.000 1.984 156 Q HA 0.051 4.391 4.340 0.000 0.000 0.196 156 Q C -0.277 175.752 176.000 0.047 0.000 0.975 156 Q CA 1.081 56.916 55.803 0.052 0.000 0.827 156 Q CB 0.219 28.979 28.738 0.037 0.000 0.894 156 Q HN 0.538 nan 8.270 nan 0.000 0.438 157 N N -1.004 117.712 118.700 0.028 0.000 2.434 157 N HA 0.302 5.042 4.740 0.000 0.000 0.266 157 N C 0.030 175.539 175.510 -0.003 0.000 1.223 157 N CA 0.869 53.930 53.050 0.018 0.000 0.972 157 N CB 0.918 39.412 38.487 0.013 0.000 1.207 157 N HN 0.465 nan 8.380 nan 0.000 0.525 158 G N -1.525 107.270 108.800 -0.009 0.000 2.160 158 G HA2 -0.200 3.760 3.960 0.000 0.000 0.244 158 G HA3 -0.200 3.760 3.960 0.000 0.000 0.244 158 G C -0.708 174.156 174.900 -0.059 0.000 1.022 158 G CA 0.192 45.269 45.100 -0.038 0.000 0.741 158 G HN 0.400 nan 8.290 nan 0.000 0.508 159 V N 0.862 120.770 119.914 -0.011 0.000 2.448 159 V HA 0.732 4.852 4.120 0.000 0.000 0.295 159 V C 0.364 176.489 176.094 0.051 0.000 1.025 159 V CA -0.723 61.588 62.300 0.018 0.000 0.859 159 V CB 1.839 33.727 31.823 0.107 0.000 0.988 159 V HN 0.309 nan 8.190 nan 0.000 0.431 160 L N 5.334 126.586 121.223 0.048 0.000 2.381 160 L HA 0.637 4.977 4.340 0.000 0.000 0.274 160 L C -0.540 176.370 176.870 0.068 0.000 0.988 160 L CA -0.493 54.382 54.840 0.059 0.000 0.824 160 L CB 2.040 44.120 42.059 0.035 0.000 1.263 160 L HN 0.578 nan 8.230 nan 0.000 0.410 161 N N 1.335 120.081 118.700 0.078 0.000 2.362 161 N HA 0.567 5.307 4.740 0.000 0.000 0.299 161 N C -1.104 174.438 175.510 0.053 0.000 1.170 161 N CA -0.544 52.509 53.050 0.005 0.000 0.825 161 N CB 2.339 40.782 38.487 -0.072 0.000 1.299 161 N HN 0.405 nan 8.380 nan 0.000 0.502 162 S N 0.413 116.090 115.700 -0.038 0.000 2.652 162 S HA 0.325 4.795 4.470 0.000 0.000 0.273 162 S C -1.552 173.094 174.600 0.076 0.000 1.172 162 S CA -0.742 57.529 58.200 0.119 0.000 1.009 162 S CB 0.412 63.680 63.200 0.113 0.000 1.094 162 S HN 0.392 nan 8.310 nan 0.000 0.471 163 W N 3.733 125.109 121.300 0.127 0.000 2.313 163 W HA 0.290 4.950 4.660 0.000 0.000 0.328 163 W C 1.116 177.712 176.519 0.127 0.000 1.197 163 W CA -0.505 56.929 57.345 0.149 0.000 1.235 163 W CB 1.485 31.025 29.460 0.134 0.000 1.158 163 W HN 0.747 nan 8.180 nan 0.000 0.578 164 T N -0.822 113.921 114.554 0.316 0.000 2.788 164 T HA 0.104 4.454 4.350 0.000 0.000 0.287 164 T C 0.191 175.033 174.700 0.237 0.000 1.007 164 T CA -0.780 61.440 62.100 0.198 0.000 1.005 164 T CB 1.130 70.053 68.868 0.092 0.000 1.012 164 T HN 0.231 nan 8.240 nan 0.000 0.530 165 D N 0.725 121.202 120.400 0.128 0.000 2.368 165 D HA 0.063 4.703 4.640 0.000 0.000 0.240 165 D C 0.366 176.643 176.300 -0.038 0.000 1.169 165 D CA -0.055 54.000 54.000 0.092 0.000 0.906 165 D CB 0.538 41.364 40.800 0.044 0.000 1.187 165 D HN 0.652 nan 8.370 nan 0.000 0.435 166 Q N 0.948 120.657 119.800 -0.152 0.000 2.300 166 Q HA -0.031 4.309 4.340 0.000 0.000 0.280 166 Q C -0.614 175.236 176.000 -0.250 0.000 1.033 166 Q CA -0.150 55.363 55.803 -0.484 0.000 0.903 166 Q CB 0.625 29.117 28.738 -0.409 0.000 1.195 166 Q HN 0.246 nan 8.270 nan 0.000 0.386 167 D N 1.127 121.369 120.400 -0.264 0.000 2.389 167 D HA -0.007 4.633 4.640 0.000 0.000 0.247 167 D C 0.771 177.009 176.300 -0.104 0.000 1.128 167 D CA 0.415 54.328 54.000 -0.145 0.000 0.884 167 D CB 1.069 41.791 40.800 -0.131 0.000 1.194 167 D HN 0.590 nan 8.370 nan 0.000 0.441 168 S N 3.280 118.942 115.700 -0.062 0.000 2.382 168 S HA -0.180 4.290 4.470 0.000 0.000 0.228 168 S C 1.471 176.051 174.600 -0.033 0.000 1.027 168 S CA 0.892 59.072 58.200 -0.034 0.000 0.991 168 S CB -0.066 63.124 63.200 -0.016 0.000 0.823 168 S HN 0.496 nan 8.310 nan 0.000 0.469 169 K N 1.386 121.762 120.400 -0.041 0.000 2.063 169 K HA 0.041 4.361 4.320 0.000 0.000 0.204 169 K C 1.578 178.150 176.600 -0.047 0.000 1.039 169 K CA 1.280 57.546 56.287 -0.035 0.000 0.957 169 K CB -0.136 32.347 32.500 -0.029 0.000 0.764 169 K HN 0.566 nan 8.250 nan 0.000 0.447 170 D N -1.076 119.288 120.400 -0.060 0.000 2.369 170 D HA 0.057 4.697 4.640 0.000 0.000 0.211 170 D C -0.147 176.093 176.300 -0.101 0.000 1.077 170 D CA 0.030 53.990 54.000 -0.067 0.000 0.842 170 D CB 0.521 41.292 40.800 -0.048 0.000 0.947 170 D HN -0.054 nan 8.370 nan 0.000 0.509 171 S N -0.988 114.637 115.700 -0.126 0.000 3.476 171 S HA -0.205 4.265 4.470 0.000 0.000 0.309 171 S C 0.608 175.079 174.600 -0.215 0.000 1.222 171 S CA 1.057 59.151 58.200 -0.178 0.000 0.922 171 S CB -2.868 60.234 63.200 -0.164 0.000 1.023 171 S HN 0.843 nan 8.310 nan 0.000 0.591 172 T N -1.142 113.301 114.554 -0.184 0.000 2.902 172 T HA 0.704 5.055 4.350 0.000 0.000 0.280 172 T C -0.144 174.337 174.700 -0.364 0.000 0.992 172 T CA -0.547 61.475 62.100 -0.131 0.000 1.015 172 T CB 0.870 69.710 68.868 -0.045 0.000 1.044 172 T HN 0.196 nan 8.240 nan 0.000 0.520 173 Y N -0.493 119.622 120.300 -0.307 0.000 2.567 173 Y HA 0.648 5.198 4.550 0.000 0.000 0.333 173 Y C 0.620 176.120 175.900 -0.667 0.000 1.106 173 Y CA -0.778 57.043 58.100 -0.464 0.000 1.157 173 Y CB 2.424 40.551 38.460 -0.556 0.000 1.277 173 Y HN 0.782 nan 8.280 nan 0.000 0.490 174 S N 1.847 117.475 115.700 -0.120 0.000 2.564 174 S HA 0.655 5.125 4.470 0.000 0.000 0.274 174 S C -1.404 173.312 174.600 0.193 0.000 1.124 174 S CA -0.901 57.346 58.200 0.079 0.000 0.869 174 S CB 1.962 65.188 63.200 0.043 0.000 1.105 174 S HN 0.635 nan 8.310 nan 0.000 0.472 175 M N 2.620 122.363 119.600 0.239 0.000 2.446 175 M HA 0.606 5.086 4.480 0.000 0.000 0.294 175 M C -0.947 175.388 176.300 0.059 0.000 1.158 175 M CA -0.350 54.912 55.300 -0.064 0.000 0.899 175 M CB 1.893 34.236 32.600 -0.430 0.000 1.687 175 M HN 0.728 nan 8.290 nan 0.000 0.455 176 S N 2.480 118.217 115.700 0.062 0.000 2.549 176 S HA 0.780 5.250 4.470 0.000 0.000 0.297 176 S C -0.794 173.819 174.600 0.021 0.000 1.115 176 S CA -0.603 57.727 58.200 0.215 0.000 1.059 176 S CB 1.876 65.301 63.200 0.376 0.000 1.046 176 S HN 0.731 nan 8.310 nan 0.000 0.506 177 S N 1.082 116.813 115.700 0.050 0.000 2.614 177 S HA 0.638 5.108 4.470 0.000 0.000 0.288 177 S C -1.230 173.517 174.600 0.244 0.000 1.137 177 S CA -0.479 57.800 58.200 0.132 0.000 0.992 177 S CB 1.311 64.592 63.200 0.134 0.000 1.026 177 S HN 0.827 nan 8.310 nan 0.000 0.486 178 T N 5.023 119.671 114.554 0.158 0.000 2.815 178 T HA 0.430 4.780 4.350 0.000 0.000 0.289 178 T C -0.999 173.612 174.700 -0.148 0.000 1.000 178 T CA -0.373 61.730 62.100 0.004 0.000 0.958 178 T CB 0.916 69.758 68.868 -0.044 0.000 0.944 178 T HN 0.506 nan 8.240 nan 0.000 0.442 179 L N 4.367 125.288 121.223 -0.504 0.000 2.264 179 L HA 0.598 4.938 4.340 0.000 0.000 0.289 179 L C -0.253 176.359 176.870 -0.430 0.000 1.044 179 L CA 0.187 54.619 54.840 -0.681 0.000 0.807 179 L CB 0.961 42.163 42.059 -1.429 0.000 1.192 179 L HN 0.541 nan 8.230 nan 0.000 0.425 180 T N 6.814 121.208 114.554 -0.267 0.000 2.842 180 T HA 0.558 4.908 4.350 0.000 0.000 0.308 180 T C -0.005 174.614 174.700 -0.135 0.000 1.041 180 T CA -0.293 61.695 62.100 -0.188 0.000 0.964 180 T CB 0.340 69.131 68.868 -0.127 0.000 0.972 180 T HN 0.444 nan 8.240 nan 0.000 0.460 181 L N 2.077 123.226 121.223 -0.124 0.000 2.335 181 L HA 0.660 5.000 4.340 0.000 0.000 0.268 181 L C 1.146 178.000 176.870 -0.026 0.000 1.016 181 L CA -1.240 53.573 54.840 -0.044 0.000 0.805 181 L CB 1.223 43.294 42.059 0.020 0.000 1.311 181 L HN 0.553 nan 8.230 nan 0.000 0.456 182 T N -3.299 111.265 114.554 0.017 0.000 2.849 182 T HA 0.146 4.496 4.350 0.000 0.000 0.284 182 T C 0.770 175.507 174.700 0.060 0.000 1.004 182 T CA -0.704 61.409 62.100 0.022 0.000 1.021 182 T CB 1.455 70.339 68.868 0.026 0.000 1.013 182 T HN 0.620 nan 8.240 nan 0.000 0.527 183 K N 0.550 120.980 120.400 0.050 0.000 2.063 183 K HA -0.193 4.128 4.320 0.000 0.000 0.208 183 K C 1.730 178.399 176.600 0.114 0.000 1.048 183 K CA 2.005 58.344 56.287 0.088 0.000 0.928 183 K CB -0.363 32.168 32.500 0.053 0.000 0.713 183 K HN 0.820 nan 8.250 nan 0.000 0.442 184 D N 0.149 120.592 120.400 0.072 0.000 2.178 184 D HA -0.198 4.442 4.640 0.000 0.000 0.202 184 D C 1.732 178.070 176.300 0.063 0.000 0.974 184 D CA 1.003 55.035 54.000 0.054 0.000 0.841 184 D CB -0.262 40.556 40.800 0.031 0.000 0.953 184 D HN 0.206 nan 8.370 nan 0.000 0.478 185 E N -0.360 119.901 120.200 0.103 0.000 2.086 185 E HA -0.130 4.220 4.350 0.000 0.000 0.190 185 E C 1.906 178.646 176.600 0.232 0.000 0.975 185 E CA 0.310 56.797 56.400 0.145 0.000 0.813 185 E CB -0.354 29.435 29.700 0.147 0.000 0.768 185 E HN 0.412 nan 8.360 nan 0.000 0.457 186 Y N 2.023 122.395 120.300 0.120 0.000 2.200 186 Y HA -0.098 4.452 4.550 0.000 0.000 0.290 186 Y C 1.536 177.540 175.900 0.173 0.000 1.137 186 Y CA 1.390 59.589 58.100 0.165 0.000 1.163 186 Y CB 0.138 38.612 38.460 0.023 0.000 0.988 186 Y HN -0.077 nan 8.280 nan 0.000 0.518 187 E N 0.800 121.012 120.200 0.021 0.000 2.382 187 E HA -0.073 4.278 4.350 0.000 0.000 0.190 187 E C 0.724 177.255 176.600 -0.114 0.000 1.125 187 E CA 0.378 56.727 56.400 -0.084 0.000 0.929 187 E CB -0.188 29.526 29.700 0.024 0.000 1.053 187 E HN 0.465 nan 8.360 nan 0.000 0.475 188 R N 0.440 120.853 120.500 -0.146 0.000 2.616 188 R HA 0.082 4.422 4.340 0.000 0.000 0.427 188 R C -0.629 175.311 176.300 -0.601 0.000 1.030 188 R CA -0.046 55.875 56.100 -0.298 0.000 1.133 188 R CB 0.324 30.454 30.300 -0.283 0.000 1.444 188 R HN -0.020 nan 8.270 nan 0.000 0.578 189 H N -1.069 117.916 119.070 -0.142 0.000 3.086 189 H HA 0.194 4.750 4.556 0.000 0.000 0.353 189 H C -0.325 174.806 175.328 -0.329 0.000 1.134 189 H CA -0.818 55.087 56.048 -0.238 0.000 1.248 189 H CB 1.914 31.497 29.762 -0.297 0.000 1.878 189 H HN -0.007 nan 8.280 nan 0.000 0.527 190 N N 0.842 119.424 118.700 -0.197 0.000 2.124 190 N HA -0.088 4.652 4.740 0.000 0.000 0.189 190 N C 0.670 175.968 175.510 -0.354 0.000 1.050 190 N CA 0.995 53.920 53.050 -0.208 0.000 0.848 190 N CB -0.058 38.344 38.487 -0.142 0.000 1.027 190 N HN 0.565 nan 8.380 nan 0.000 0.435 191 S N -0.520 114.918 115.700 -0.437 0.000 2.585 191 S HA 0.525 4.995 4.470 0.000 0.000 0.277 191 S C -1.028 173.125 174.600 -0.745 0.000 1.241 191 S CA -0.606 57.322 58.200 -0.453 0.000 1.041 191 S CB 0.808 63.854 63.200 -0.257 0.000 0.987 191 S HN 0.218 nan 8.310 nan 0.000 0.512 192 Y N -0.124 119.964 120.300 -0.354 0.000 2.421 192 Y HA 0.540 5.090 4.550 0.000 0.000 0.339 192 Y C 0.044 175.960 175.900 0.028 0.000 0.996 192 Y CA -0.615 57.400 58.100 -0.140 0.000 1.046 192 Y CB 2.728 41.091 38.460 -0.162 0.000 1.226 192 Y HN 0.782 nan 8.280 nan 0.000 0.445 193 T N 2.098 116.820 114.554 0.279 0.000 2.916 193 T HA 0.432 4.783 4.350 0.000 0.000 0.298 193 T C -1.190 173.507 174.700 -0.005 0.000 1.031 193 T CA -0.765 61.412 62.100 0.128 0.000 0.993 193 T CB 0.690 69.571 68.868 0.022 0.000 1.045 193 T HN 0.725 nan 8.240 nan 0.000 0.454 194 c N 2.543 120.951 118.600 -0.321 0.000 2.301 194 c HA 0.721 5.292 4.570 0.000 0.000 0.313 194 c C 0.350 174.206 174.090 -0.390 0.000 1.121 194 c CA -1.286 54.610 56.329 -0.721 0.000 1.507 194 c CB -1.009 40.679 42.510 -1.370 0.000 1.975 194 c HN 0.992 nan 8.230 nan 0.000 0.425 195 E N 2.394 122.433 120.200 -0.269 0.000 2.331 195 E HA 0.612 4.962 4.350 0.000 0.000 0.272 195 E C -0.346 176.138 176.600 -0.193 0.000 1.036 195 E CA -0.462 55.831 56.400 -0.179 0.000 0.864 195 E CB 1.408 31.042 29.700 -0.109 0.000 1.035 195 E HN 0.843 nan 8.360 nan 0.000 0.408 196 A N 3.097 125.822 122.820 -0.158 0.000 2.310 196 A HA 0.355 4.676 4.320 0.000 0.000 0.304 196 A C -0.161 177.371 177.584 -0.087 0.000 1.231 196 A CA -0.819 51.125 52.037 -0.156 0.000 0.799 196 A CB 0.877 19.750 19.000 -0.212 0.000 1.162 196 A HN 0.696 nan 8.150 nan 0.000 0.486 197 T N 0.637 115.158 114.554 -0.054 0.000 2.794 197 T HA 0.532 4.882 4.350 0.000 0.000 0.296 197 T C -0.209 174.523 174.700 0.053 0.000 0.949 197 T CA -0.134 61.962 62.100 -0.006 0.000 1.101 197 T CB 0.503 69.366 68.868 -0.009 0.000 0.905 197 T HN 0.723 nan 8.240 nan 0.000 0.516 198 H N 1.341 120.370 119.070 -0.068 0.000 2.985 198 H HA 0.321 4.877 4.556 0.000 0.000 0.360 198 H C 0.669 175.985 175.328 -0.020 0.000 1.221 198 H CA -0.898 55.114 56.048 -0.061 0.000 1.121 198 H CB 2.285 31.991 29.762 -0.093 0.000 1.854 198 H HN 0.724 nan 8.280 nan 0.000 0.551 199 K N 0.514 120.572 120.400 -0.569 0.000 2.209 199 K HA -0.110 4.210 4.320 0.000 0.000 0.204 199 K C 1.377 177.867 176.600 -0.183 0.000 1.048 199 K CA 1.982 58.065 56.287 -0.339 0.000 0.940 199 K CB -0.047 32.233 32.500 -0.365 0.000 0.729 199 K HN 0.651 nan 8.250 nan 0.000 0.451 200 T N -1.640 112.833 114.554 -0.135 0.000 3.007 200 T HA -0.046 4.304 4.350 0.000 0.000 0.270 200 T C 0.828 175.563 174.700 0.058 0.000 1.107 200 T CA 0.577 62.714 62.100 0.062 0.000 1.118 200 T CB -0.206 68.811 68.868 0.247 0.000 0.889 200 T HN 0.210 nan 8.240 nan 0.000 0.506 201 S N -0.919 114.806 115.700 0.042 0.000 2.546 201 S HA 0.512 4.982 4.470 0.000 0.000 0.274 201 S C 0.572 175.178 174.600 0.010 0.000 1.121 201 S CA -0.700 57.518 58.200 0.030 0.000 0.887 201 S CB 1.886 65.109 63.200 0.039 0.000 1.094 201 S HN 0.028 nan 8.310 nan 0.000 0.474 202 T N 2.073 116.630 114.554 0.005 0.000 2.668 202 T HA 0.030 4.380 4.350 0.000 0.000 0.262 202 T C 1.098 175.797 174.700 -0.002 0.000 1.045 202 T CA 1.614 63.713 62.100 -0.001 0.000 1.152 202 T CB -0.566 68.302 68.868 -0.001 0.000 0.864 202 T HN 0.944 nan 8.240 nan 0.000 0.419 203 S N 2.683 118.382 115.700 -0.001 0.000 2.586 203 S HA 0.476 4.946 4.470 0.000 0.000 0.274 203 S C -2.726 171.871 174.600 -0.005 0.000 1.281 203 S CA -1.566 56.631 58.200 -0.005 0.000 1.035 203 S CB 0.901 64.097 63.200 -0.005 0.000 0.962 203 S HN 0.140 nan 8.310 nan 0.000 0.512 204 P HA 0.276 nan 4.420 nan 0.000 0.275 204 P C -0.551 176.731 177.300 -0.029 0.000 1.228 204 P CA -0.588 62.498 63.100 -0.023 0.000 0.786 204 P CB 0.536 32.214 31.700 -0.036 0.000 0.927 205 I N 2.433 122.980 120.570 -0.039 0.000 2.416 205 I HA 0.173 4.343 4.170 0.000 0.000 0.288 205 I C -0.887 175.189 176.117 -0.067 0.000 1.051 205 I CA -0.552 60.721 61.300 -0.044 0.000 1.375 205 I CB 0.588 38.562 38.000 -0.044 0.000 1.407 205 I HN -0.016 nan 8.210 nan 0.000 0.516 206 V N 7.614 127.495 119.914 -0.055 0.000 2.376 206 V HA 0.416 4.536 4.120 0.000 0.000 0.287 206 V C -0.340 175.725 176.094 -0.048 0.000 1.015 206 V CA -0.699 61.564 62.300 -0.062 0.000 0.834 206 V CB 1.420 33.215 31.823 -0.047 0.000 1.001 206 V HN 0.606 nan 8.190 nan 0.000 0.428 207 K N 2.368 122.732 120.400 -0.060 0.000 2.207 207 K HA 0.853 5.173 4.320 0.000 0.000 0.255 207 K C -0.366 176.242 176.600 0.012 0.000 0.941 207 K CA -0.105 56.163 56.287 -0.032 0.000 0.825 207 K CB 1.954 34.420 32.500 -0.056 0.000 1.119 207 K HN 0.740 nan 8.250 nan 0.000 0.430 208 S N 1.969 117.710 115.700 0.069 0.000 2.638 208 S HA 0.857 5.327 4.470 0.000 0.000 0.274 208 S C -1.926 172.827 174.600 0.255 0.000 1.157 208 S CA -0.752 57.530 58.200 0.137 0.000 0.826 208 S CB 0.445 63.674 63.200 0.047 0.000 1.139 208 S HN 0.450 nan 8.310 nan 0.000 0.474 209 F N 0.599 120.603 119.950 0.089 0.000 2.693 209 F HA 0.696 5.223 4.527 0.000 0.000 0.309 209 F C -1.630 174.251 175.800 0.134 0.000 1.129 209 F CA -0.956 57.099 58.000 0.090 0.000 0.948 209 F CB 0.837 39.888 39.000 0.084 0.000 1.315 209 F HN 0.425 nan 8.300 nan 0.000 0.447 210 N N 1.764 120.519 118.700 0.091 0.000 2.372 210 N HA 0.331 5.071 4.740 0.000 0.000 0.291 210 N C 0.532 176.179 175.510 0.229 0.000 1.024 210 N CA -0.770 52.275 53.050 -0.008 0.000 0.873 210 N CB 2.339 40.833 38.487 0.012 0.000 1.206 210 N HN 0.919 nan 8.380 nan 0.000 0.486 211 R N 1.238 121.847 120.500 0.181 0.000 2.189 211 R HA 0.031 4.372 4.340 0.000 0.000 0.218 211 R C 0.174 176.579 176.300 0.175 0.000 1.074 211 R CA 1.018 57.305 56.100 0.312 0.000 0.991 211 R CB -0.091 30.349 30.300 0.233 0.000 0.883 211 R HN 0.269 nan 8.270 nan 0.000 0.457 212 N N 1.244 120.001 118.700 0.096 0.000 2.135 212 N HA -0.085 4.655 4.740 0.000 0.000 0.186 212 N C -0.135 175.421 175.510 0.077 0.000 1.027 212 N CA 1.130 54.218 53.050 0.064 0.000 0.849 212 N CB 0.046 38.549 38.487 0.026 0.000 1.002 212 N HN 0.394 nan 8.380 nan 0.000 0.425 213 E N 0.560 120.815 120.200 0.090 0.000 2.001 213 E HA 0.215 4.566 4.350 0.000 0.000 0.279 213 E C -0.441 176.227 176.600 0.113 0.000 1.045 213 E CA -0.407 56.044 56.400 0.085 0.000 0.833 213 E CB 0.592 30.334 29.700 0.070 0.000 1.077 213 E HN 0.174 nan 8.360 nan 0.000 0.397 214 C N 0.000 119.355 119.300 0.091 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.067 59.018 0.081 0.000 1.963 214 C CB 0.000 27.780 27.740 0.066 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568