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 3or6_1_B DATA FIRST_RESID 1 DATA SEQUENCE DILLTQSPAI LSVSPGERVS FScRASQSIG TDIHWYQQRT NGSPRLLIKY DATA SEQUENCE ASESISGIPS RFSGSGSGTD FTLSINSVES EDIANYYcQQ SNRWPFTFGS DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RN 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 0.000 176.299 176.300 -0.002 0.000 2.045 1 D CA 0.000 54.002 54.000 0.004 0.000 0.868 1 D CB 0.000 40.785 40.800 -0.025 0.000 0.688 2 I N 0.856 121.418 120.570 -0.014 0.000 2.556 2 I HA 0.101 4.271 4.170 0.000 0.000 0.284 2 I C 0.092 176.195 176.117 -0.023 0.000 1.114 2 I CA -0.209 61.082 61.300 -0.015 0.000 1.418 2 I CB 0.430 38.413 38.000 -0.027 0.000 1.394 2 I HN 0.145 nan 8.210 nan 0.000 0.552 3 L N 7.578 128.797 121.223 -0.006 0.000 2.307 3 L HA 0.418 4.758 4.340 0.000 0.000 0.284 3 L C -0.946 175.925 176.870 0.002 0.000 1.023 3 L CA -0.436 54.404 54.840 0.001 0.000 0.810 3 L CB 1.160 43.227 42.059 0.014 0.000 1.231 3 L HN 0.353 nan 8.230 nan 0.000 0.423 4 L N 4.561 125.782 121.223 -0.002 0.000 2.276 4 L HA 0.472 4.812 4.340 0.000 0.000 0.286 4 L C -0.026 176.860 176.870 0.027 0.000 1.024 4 L CA 0.009 54.846 54.840 -0.006 0.000 0.826 4 L CB 1.187 43.212 42.059 -0.057 0.000 1.211 4 L HN 0.546 nan 8.230 nan 0.000 0.422 5 T N 3.892 118.473 114.554 0.044 0.000 2.744 5 T HA 0.403 4.753 4.350 0.000 0.000 0.291 5 T C 0.011 174.759 174.700 0.080 0.000 0.957 5 T CA -0.354 61.781 62.100 0.059 0.000 1.002 5 T CB 0.605 69.508 68.868 0.057 0.000 0.919 5 T HN 0.385 nan 8.240 nan 0.000 0.468 6 Q N 2.341 122.191 119.800 0.084 0.000 2.413 6 Q HA 0.529 4.869 4.340 0.000 0.000 0.258 6 Q C -0.775 175.292 176.000 0.111 0.000 1.037 6 Q CA -0.441 55.433 55.803 0.118 0.000 0.764 6 Q CB 1.654 30.457 28.738 0.107 0.000 1.217 6 Q HN 0.525 nan 8.270 nan 0.000 0.490 7 S N 2.735 118.506 115.700 0.118 0.000 2.541 7 S HA 0.645 5.115 4.470 0.000 0.000 0.280 7 S C -2.436 172.222 174.600 0.097 0.000 1.112 7 S CA -1.278 56.978 58.200 0.093 0.000 0.925 7 S CB 1.276 64.517 63.200 0.068 0.000 1.067 7 S HN 0.386 nan 8.310 nan 0.000 0.479 8 P HA 0.269 nan 4.420 nan 0.000 0.272 8 P C 0.348 177.702 177.300 0.090 0.000 1.240 8 P CA -0.295 62.846 63.100 0.067 0.000 0.791 8 P CB 0.672 32.398 31.700 0.044 0.000 0.978 9 A N 1.826 124.689 122.820 0.072 0.000 1.930 9 A HA 0.098 4.418 4.320 0.000 0.000 0.215 9 A C 1.309 178.945 177.584 0.088 0.000 1.176 9 A CA 0.909 52.989 52.037 0.072 0.000 0.632 9 A CB -0.464 18.567 19.000 0.052 0.000 0.819 9 A HN 0.553 nan 8.150 nan 0.000 0.445 10 I N -0.290 120.328 120.570 0.080 0.000 2.569 10 I HA 0.427 4.598 4.170 0.000 0.000 0.296 10 I C -1.464 174.696 176.117 0.072 0.000 1.028 10 I CA -0.811 60.543 61.300 0.089 0.000 1.082 10 I CB 2.153 40.197 38.000 0.073 0.000 1.264 10 I HN 0.021 nan 8.210 nan 0.000 0.429 11 L N 4.507 125.776 121.223 0.077 0.000 2.349 11 L HA 0.461 4.801 4.340 0.000 0.000 0.278 11 L C -0.465 176.413 176.870 0.014 0.000 0.996 11 L CA 0.007 54.853 54.840 0.010 0.000 0.825 11 L CB 1.776 43.792 42.059 -0.071 0.000 1.243 11 L HN 0.470 nan 8.230 nan 0.000 0.412 12 S N 2.808 118.511 115.700 0.004 0.000 2.451 12 S HA 0.842 5.312 4.470 0.000 0.000 0.301 12 S C -0.863 173.730 174.600 -0.013 0.000 1.116 12 S CA -0.494 57.720 58.200 0.023 0.000 1.093 12 S CB 1.759 64.987 63.200 0.048 0.000 1.017 12 S HN 0.465 nan 8.310 nan 0.000 0.482 13 V N 2.787 122.693 119.914 -0.014 0.000 3.087 13 V HA 0.623 4.743 4.120 0.000 0.000 0.306 13 V C -0.678 175.397 176.094 -0.031 0.000 1.187 13 V CA -0.533 61.741 62.300 -0.042 0.000 0.999 13 V CB 2.505 34.272 31.823 -0.093 0.000 1.049 13 V HN 0.796 nan 8.190 nan 0.000 0.431 14 S N 5.161 120.838 115.700 -0.038 0.000 2.586 14 S HA 0.539 5.009 4.470 0.000 0.000 0.274 14 S C -2.646 171.922 174.600 -0.054 0.000 1.281 14 S CA -0.753 57.424 58.200 -0.038 0.000 1.035 14 S CB 1.313 64.495 63.200 -0.029 0.000 0.962 14 S HN 0.757 nan 8.310 nan 0.000 0.512 15 P HA 0.094 nan 4.420 nan 0.000 0.264 15 P C 1.031 178.295 177.300 -0.059 0.000 1.179 15 P CA 1.154 64.217 63.100 -0.061 0.000 0.763 15 P CB 0.150 31.812 31.700 -0.063 0.000 0.806 16 G N 1.088 109.849 108.800 -0.065 0.000 2.284 16 G HA2 -0.315 3.645 3.960 0.000 0.000 0.261 16 G HA3 -0.315 3.645 3.960 0.000 0.000 0.261 16 G C 0.428 175.283 174.900 -0.075 0.000 0.997 16 G CA 0.251 45.311 45.100 -0.065 0.000 0.621 16 G HN 0.620 nan 8.290 nan 0.000 0.534 17 E N 0.396 120.549 120.200 -0.079 0.000 2.410 17 E HA 0.413 4.763 4.350 0.000 0.000 0.255 17 E C 0.733 177.264 176.600 -0.115 0.000 1.194 17 E CA -0.643 55.705 56.400 -0.087 0.000 0.955 17 E CB 0.343 29.993 29.700 -0.082 0.000 0.988 17 E HN 0.409 nan 8.360 nan 0.000 0.461 18 R N 1.140 121.567 120.500 -0.121 0.000 2.457 18 R HA 0.456 4.796 4.340 0.000 0.000 0.284 18 R C -1.348 174.838 176.300 -0.191 0.000 1.024 18 R CA -0.516 55.494 56.100 -0.150 0.000 1.025 18 R CB 1.384 31.609 30.300 -0.125 0.000 1.063 18 R HN 0.289 nan 8.270 nan 0.000 0.493 19 V N 2.115 121.874 119.914 -0.258 0.000 2.971 19 V HA 0.585 4.705 4.120 0.000 0.000 0.309 19 V C -1.580 174.232 176.094 -0.469 0.000 1.130 19 V CA -0.345 61.734 62.300 -0.369 0.000 0.964 19 V CB 2.785 34.338 31.823 -0.450 0.000 1.029 19 V HN 0.910 nan 8.190 nan 0.000 0.427 20 S N 5.216 120.599 115.700 -0.528 0.000 2.619 20 S HA 0.741 5.211 4.470 0.000 0.000 0.280 20 S C -1.281 173.026 174.600 -0.488 0.000 1.150 20 S CA -0.327 57.599 58.200 -0.456 0.000 0.978 20 S CB 1.331 64.403 63.200 -0.215 0.000 1.041 20 S HN 0.556 nan 8.310 nan 0.000 0.485 21 F N 1.805 121.647 119.950 -0.180 0.000 2.422 21 F HA 0.686 5.213 4.527 0.000 0.000 0.333 21 F C 0.949 176.803 175.800 0.089 0.000 1.095 21 F CA -0.871 57.098 58.000 -0.051 0.000 1.038 21 F CB 1.300 40.274 39.000 -0.044 0.000 1.156 21 F HN 0.506 nan 8.300 nan 0.000 0.483 22 S N 1.473 117.384 115.700 0.351 0.000 2.593 22 S HA 0.707 5.177 4.470 0.000 0.000 0.297 22 S C -1.044 173.809 174.600 0.422 0.000 1.112 22 S CA -0.685 57.725 58.200 0.351 0.000 1.043 22 S CB 1.687 65.003 63.200 0.193 0.000 1.054 22 S HN 0.956 nan 8.310 nan 0.000 0.516 23 c N 3.668 122.518 118.600 0.417 0.000 2.446 23 c HA 0.732 5.302 4.570 0.000 0.000 0.329 23 c C -0.522 173.719 174.090 0.253 0.000 1.166 23 c CA -0.521 55.964 56.329 0.259 0.000 1.341 23 c CB 0.370 42.917 42.510 0.062 0.000 1.970 23 c HN 1.130 nan 8.230 nan 0.000 0.452 24 R N 4.682 125.279 120.500 0.162 0.000 2.387 24 R HA 0.737 5.077 4.340 0.000 0.000 0.314 24 R C -0.332 176.037 176.300 0.115 0.000 0.958 24 R CA -0.133 56.053 56.100 0.144 0.000 0.846 24 R CB 1.411 31.767 30.300 0.092 0.000 1.147 24 R HN 0.901 nan 8.270 nan 0.000 0.447 25 A N 2.470 125.379 122.820 0.149 0.000 2.310 25 A HA 0.224 4.544 4.320 0.000 0.000 0.299 25 A C 1.003 178.627 177.584 0.067 0.000 1.147 25 A CA -0.281 51.815 52.037 0.098 0.000 0.818 25 A CB 1.020 20.107 19.000 0.145 0.000 1.096 25 A HN 0.987 nan 8.150 nan 0.000 0.495 26 S N 1.000 116.725 115.700 0.042 0.000 2.500 26 S HA -0.018 4.452 4.470 0.000 0.000 0.239 26 S C 0.532 175.152 174.600 0.034 0.000 0.989 26 S CA 1.092 59.312 58.200 0.033 0.000 0.951 26 S CB -0.609 62.606 63.200 0.024 0.000 0.759 26 S HN 0.947 nan 8.310 nan 0.000 0.523 27 Q N -0.740 119.086 119.800 0.042 0.000 2.575 27 Q HA 0.508 4.848 4.340 0.000 0.000 0.290 27 Q C -1.152 174.883 176.000 0.058 0.000 0.963 27 Q CA -0.872 54.956 55.803 0.041 0.000 0.783 27 Q CB 0.904 29.663 28.738 0.035 0.000 1.467 27 Q HN -0.027 nan 8.270 nan 0.000 0.402 28 S N 1.116 116.847 115.700 0.051 0.000 2.509 28 S HA 0.151 4.621 4.470 0.000 0.000 0.287 28 S C 0.648 175.299 174.600 0.085 0.000 1.248 28 S CA -0.277 57.962 58.200 0.064 0.000 1.089 28 S CB -0.481 62.744 63.200 0.041 0.000 0.900 28 S HN 0.559 nan 8.310 nan 0.000 0.496 29 I N 2.978 123.631 120.570 0.139 0.000 3.856 29 I HA 0.482 4.652 4.170 0.000 0.000 0.330 29 I C 1.107 177.314 176.117 0.149 0.000 1.546 29 I CA -0.316 61.052 61.300 0.113 0.000 1.132 29 I CB -0.666 37.363 38.000 0.047 0.000 1.157 29 I HN 0.804 nan 8.210 nan 0.000 0.440 30 G N 3.066 111.970 108.800 0.172 0.000 2.596 30 G HA2 -0.405 3.555 3.960 0.000 0.000 0.304 30 G HA3 -0.405 3.555 3.960 0.000 0.000 0.304 30 G C 0.653 175.727 174.900 0.291 0.000 1.189 30 G CA 1.087 46.289 45.100 0.169 0.000 0.986 30 G HN 0.702 nan 8.290 nan 0.000 0.548 31 T N -2.622 112.073 114.554 0.236 0.000 3.200 31 T HA 0.432 4.782 4.350 0.000 0.000 0.284 31 T C 0.160 174.883 174.700 0.039 0.000 1.009 31 T CA 0.875 63.145 62.100 0.284 0.000 0.907 31 T CB 0.592 69.621 68.868 0.269 0.000 1.120 31 T HN 0.330 nan 8.240 nan 0.000 0.534 32 D N 1.854 122.200 120.400 -0.090 0.000 2.977 32 D HA 0.301 4.941 4.640 0.000 0.000 0.241 32 D C -0.273 175.511 176.300 -0.860 0.000 1.206 32 D CA -0.074 53.703 54.000 -0.373 0.000 0.902 32 D CB -0.112 40.576 40.800 -0.186 0.000 1.131 32 D HN 0.412 nan 8.370 nan 0.000 0.447 33 I N 0.589 120.537 120.570 -1.036 0.000 2.603 33 I HA 0.262 4.432 4.170 0.000 0.000 0.300 33 I C -0.726 174.677 176.117 -1.190 0.000 1.017 33 I CA -0.689 59.873 61.300 -1.229 0.000 1.098 33 I CB 1.414 38.444 38.000 -1.617 0.000 1.279 33 I HN 0.020 nan 8.210 nan 0.000 0.437 34 H N 3.991 122.695 119.070 -0.609 0.000 2.851 34 H HA 0.341 4.897 4.556 0.000 0.000 0.372 34 H C -1.767 173.222 175.328 -0.566 0.000 1.158 34 H CA -0.621 55.130 56.048 -0.495 0.000 1.159 34 H CB 1.119 30.572 29.762 -0.515 0.000 1.757 34 H HN 0.544 nan 8.280 nan 0.000 0.546 35 W N 1.531 122.634 121.300 -0.329 0.000 2.573 35 W HA 0.469 5.129 4.660 0.000 0.000 0.326 35 W C -0.848 175.388 176.519 -0.471 0.000 1.049 35 W CA -0.494 56.702 57.345 -0.250 0.000 1.220 35 W CB 1.048 30.462 29.460 -0.076 0.000 1.373 35 W HN 0.392 nan 8.180 nan 0.000 0.507 36 Y N 1.340 121.818 120.300 0.298 0.000 2.446 36 Y HA 0.386 4.936 4.550 0.000 0.000 0.345 36 Y C 0.077 176.021 175.900 0.073 0.000 0.984 36 Y CA -1.288 56.901 58.100 0.148 0.000 1.058 36 Y CB 2.025 40.554 38.460 0.116 0.000 1.220 36 Y HN 0.295 nan 8.280 nan 0.000 0.455 37 Q N 2.698 122.532 119.800 0.056 0.000 2.309 37 Q HA 0.422 4.762 4.340 0.000 0.000 0.264 37 Q C -1.521 174.399 176.000 -0.132 0.000 1.008 37 Q CA -0.895 54.753 55.803 -0.257 0.000 0.853 37 Q CB 1.981 30.498 28.738 -0.367 0.000 1.314 37 Q HN 0.813 nan 8.270 nan 0.000 0.448 38 Q N 3.943 123.641 119.800 -0.169 0.000 2.374 38 Q HA 0.329 4.669 4.340 0.000 0.000 0.250 38 Q C -1.269 174.684 176.000 -0.079 0.000 0.918 38 Q CA -0.431 55.328 55.803 -0.073 0.000 0.778 38 Q CB 1.297 30.040 28.738 0.007 0.000 1.328 38 Q HN 0.653 nan 8.270 nan 0.000 0.445 39 R N 0.819 121.277 120.500 -0.071 0.000 2.649 39 R HA 0.306 4.646 4.340 0.000 0.000 0.270 39 R C -0.180 176.106 176.300 -0.023 0.000 1.105 39 R CA -0.392 55.682 56.100 -0.044 0.000 1.193 39 R CB 0.481 30.759 30.300 -0.035 0.000 1.120 39 R HN 0.495 nan 8.270 nan 0.000 0.561 40 T N 3.335 117.882 114.554 -0.012 0.000 2.738 40 T HA -0.035 4.315 4.350 0.000 0.000 0.277 40 T C 0.462 175.154 174.700 -0.014 0.000 0.981 40 T CA 0.417 62.514 62.100 -0.005 0.000 1.211 40 T CB -0.309 68.557 68.868 -0.002 0.000 0.932 40 T HN 0.625 nan 8.240 nan 0.000 0.522 41 N N 0.146 118.837 118.700 -0.015 0.000 2.965 41 N HA -0.125 4.615 4.740 0.000 0.000 0.232 41 N C 0.525 176.015 175.510 -0.032 0.000 0.913 41 N CA 1.361 54.398 53.050 -0.022 0.000 0.981 41 N CB -1.317 37.159 38.487 -0.018 0.000 1.077 41 N HN 0.762 nan 8.380 nan 0.000 0.589 42 G N -0.329 108.449 108.800 -0.037 0.000 2.531 42 G HA2 0.652 4.612 3.960 0.000 0.000 0.313 42 G HA3 0.652 4.612 3.960 0.000 0.000 0.313 42 G C 0.091 174.955 174.900 -0.060 0.000 1.238 42 G CA 0.342 45.416 45.100 -0.044 0.000 0.994 42 G HN 0.233 nan 8.290 nan 0.000 0.493 43 S N -0.291 115.370 115.700 -0.065 0.000 2.687 43 S HA 0.655 5.125 4.470 0.000 0.000 0.283 43 S C -2.740 171.807 174.600 -0.089 0.000 1.170 43 S CA -1.192 56.955 58.200 -0.089 0.000 1.008 43 S CB 1.577 64.728 63.200 -0.082 0.000 1.026 43 S HN 0.346 nan 8.310 nan 0.000 0.541 44 P HA 0.303 nan 4.420 nan 0.000 0.269 44 P C -0.709 176.592 177.300 0.003 0.000 1.215 44 P CA -0.251 62.797 63.100 -0.086 0.000 0.780 44 P CB 0.355 31.919 31.700 -0.228 0.000 0.898 45 R N 2.415 122.962 120.500 0.077 0.000 2.502 45 R HA 0.417 4.757 4.340 0.000 0.000 0.300 45 R C -1.185 175.193 176.300 0.130 0.000 0.984 45 R CA -0.984 55.158 56.100 0.069 0.000 0.882 45 R CB 0.562 30.846 30.300 -0.026 0.000 1.180 45 R HN 0.301 nan 8.270 nan 0.000 0.444 46 L N 5.797 127.103 121.223 0.139 0.000 2.534 46 L HA 0.093 4.433 4.340 0.000 0.000 0.271 46 L C -0.134 176.655 176.870 -0.136 0.000 1.178 46 L CA 0.685 55.491 54.840 -0.058 0.000 0.907 46 L CB 0.550 42.583 42.059 -0.043 0.000 1.164 46 L HN 0.886 nan 8.230 nan 0.000 0.482 47 L N 5.267 126.380 121.223 -0.185 0.000 2.262 47 L HA 0.270 4.610 4.340 0.000 0.000 0.197 47 L C 0.054 176.869 176.870 -0.091 0.000 1.073 47 L CA 0.147 54.871 54.840 -0.192 0.000 0.800 47 L CB 0.128 42.062 42.059 -0.208 0.000 0.987 47 L HN 0.459 nan 8.230 nan 0.000 0.470 48 I N 0.643 121.202 120.570 -0.018 0.000 2.619 48 I HA 0.255 4.425 4.170 0.000 0.000 0.292 48 I C -0.622 175.535 176.117 0.065 0.000 1.100 48 I CA -0.487 60.854 61.300 0.069 0.000 1.043 48 I CB 1.991 40.083 38.000 0.155 0.000 1.239 48 I HN 0.156 nan 8.210 nan 0.000 0.420 49 K N 4.194 124.653 120.400 0.099 0.000 2.328 49 K HA 0.535 4.855 4.320 0.000 0.000 0.246 49 K C -1.015 175.763 176.600 0.297 0.000 0.955 49 K CA -0.589 55.783 56.287 0.142 0.000 0.817 49 K CB 1.583 34.101 32.500 0.029 0.000 1.208 49 K HN 0.425 nan 8.250 nan 0.000 0.432 50 Y N 1.115 121.631 120.300 0.360 0.000 3.168 50 Y HA -0.356 4.194 4.550 0.000 0.000 0.207 50 Y C 1.056 177.000 175.900 0.074 0.000 1.280 50 Y CA 1.052 59.217 58.100 0.109 0.000 1.235 50 Y CB -2.148 36.381 38.460 0.114 0.000 1.370 50 Y HN 1.071 nan 8.280 nan 0.000 0.537 51 A N -1.566 121.317 122.820 0.105 0.000 2.617 51 A HA -0.437 3.883 4.320 0.000 0.000 0.236 51 A C 1.809 179.559 177.584 0.278 0.000 0.514 51 A CA 3.083 55.264 52.037 0.240 0.000 1.126 51 A CB -2.107 17.102 19.000 0.348 0.000 1.393 51 A HN 1.630 nan 8.150 nan 0.000 0.693 52 S N -1.230 114.605 115.700 0.225 0.000 2.648 52 S HA 0.328 4.798 4.470 0.000 0.000 0.270 52 S C 0.103 174.786 174.600 0.140 0.000 1.080 52 S CA 0.709 59.010 58.200 0.168 0.000 1.159 52 S CB 0.092 63.377 63.200 0.141 0.000 1.091 52 S HN 0.646 nan 8.310 nan 0.000 0.605 53 E N 3.260 123.558 120.200 0.162 0.000 2.376 53 E HA 0.310 4.660 4.350 0.000 0.000 0.266 53 E C -0.091 176.574 176.600 0.107 0.000 1.009 53 E CA 0.014 56.492 56.400 0.129 0.000 0.902 53 E CB 0.805 30.597 29.700 0.153 0.000 0.972 53 E HN 0.597 nan 8.360 nan 0.000 0.439 54 S N 3.289 119.035 115.700 0.078 0.000 2.610 54 S HA 0.421 4.891 4.470 0.000 0.000 0.273 54 S C 0.105 174.731 174.600 0.043 0.000 1.274 54 S CA -0.939 57.298 58.200 0.061 0.000 1.023 54 S CB 0.894 64.129 63.200 0.059 0.000 0.962 54 S HN 0.283 nan 8.310 nan 0.000 0.523 55 I N 2.165 122.748 120.570 0.023 0.000 2.577 55 I HA 0.369 4.539 4.170 0.000 0.000 0.305 55 I C 0.845 176.968 176.117 0.009 0.000 0.986 55 I CA -0.637 60.668 61.300 0.008 0.000 1.189 55 I CB 1.522 39.510 38.000 -0.019 0.000 1.355 55 I HN 0.959 nan 8.210 nan 0.000 0.476 56 S N 1.879 117.584 115.700 0.009 0.000 2.548 56 S HA 0.557 5.027 4.470 0.000 0.000 0.277 56 S C 0.877 175.480 174.600 0.005 0.000 1.315 56 S CA 0.270 58.477 58.200 0.011 0.000 1.050 56 S CB 1.243 64.450 63.200 0.012 0.000 0.918 56 S HN 1.334 nan 8.310 nan 0.000 0.497 57 G N 1.676 110.482 108.800 0.010 0.000 2.194 57 G HA2 -0.178 3.782 3.960 0.000 0.000 0.236 57 G HA3 -0.178 3.782 3.960 0.000 0.000 0.236 57 G C -0.087 174.816 174.900 0.005 0.000 0.987 57 G CA -0.036 45.068 45.100 0.007 0.000 0.635 57 G HN 0.694 nan 8.290 nan 0.000 0.520 58 I N 2.057 122.630 120.570 0.005 0.000 2.321 58 I HA 0.337 4.507 4.170 0.000 0.000 0.291 58 I C -1.802 174.376 176.117 0.102 0.000 0.998 58 I CA -2.940 58.359 61.300 -0.002 0.000 1.227 58 I CB 0.591 38.545 38.000 -0.077 0.000 1.368 58 I HN -0.150 nan 8.210 nan 0.000 0.466 59 P HA -0.073 nan 4.420 nan 0.000 0.261 59 P C 0.985 178.428 177.300 0.238 0.000 1.158 59 P CA 0.402 63.639 63.100 0.229 0.000 0.758 59 P CB 0.387 32.287 31.700 0.333 0.000 0.763 60 S N 3.168 118.944 115.700 0.127 0.000 2.528 60 S HA -0.196 4.274 4.470 0.000 0.000 0.244 60 S C 1.716 176.359 174.600 0.072 0.000 0.982 60 S CA 0.543 58.798 58.200 0.092 0.000 0.953 60 S CB -0.514 62.716 63.200 0.050 0.000 0.754 60 S HN 0.467 nan 8.310 nan 0.000 0.529 61 R N 0.213 120.748 120.500 0.059 0.000 2.152 61 R HA 0.055 4.395 4.340 0.000 0.000 0.232 61 R C -0.555 175.629 176.300 -0.193 0.000 1.117 61 R CA 0.674 56.715 56.100 -0.099 0.000 0.981 61 R CB -0.116 30.067 30.300 -0.195 0.000 0.870 61 R HN 0.459 nan 8.270 nan 0.000 0.451 62 F N 0.794 120.743 119.950 -0.001 0.000 2.411 62 F HA 0.183 4.710 4.527 0.000 0.000 0.350 62 F C 0.435 176.217 175.800 -0.029 0.000 1.114 62 F CA -0.326 57.666 58.000 -0.014 0.000 1.135 62 F CB 1.626 40.632 39.000 0.010 0.000 1.120 62 F HN -0.045 nan 8.300 nan 0.000 0.495 63 S N 1.812 117.568 115.700 0.094 0.000 2.599 63 S HA 0.961 5.431 4.470 0.000 0.000 0.287 63 S C -0.574 174.023 174.600 -0.005 0.000 1.105 63 S CA -0.748 57.480 58.200 0.046 0.000 0.899 63 S CB 1.922 65.129 63.200 0.011 0.000 1.100 63 S HN 0.865 nan 8.310 nan 0.000 0.482 64 G N 0.046 108.861 108.800 0.025 0.000 2.569 64 G HA2 0.779 4.739 3.960 0.000 0.000 0.300 64 G HA3 0.779 4.739 3.960 0.000 0.000 0.300 64 G C -0.838 174.121 174.900 0.098 0.000 1.269 64 G CA -0.451 44.669 45.100 0.033 0.000 0.959 64 G HN 1.753 nan 8.290 nan 0.000 0.478 65 S N -1.407 114.388 115.700 0.159 0.000 2.587 65 S HA 0.921 5.391 4.470 0.000 0.000 0.269 65 S C -0.229 174.496 174.600 0.208 0.000 1.154 65 S CA 0.236 58.526 58.200 0.150 0.000 0.824 65 S CB 1.533 64.775 63.200 0.070 0.000 1.118 65 S HN 2.733 nan 8.310 nan 0.000 0.462 66 G N 0.077 108.940 108.800 0.104 0.000 2.392 66 G HA2 0.486 4.446 3.960 0.000 0.000 0.677 66 G HA3 0.486 4.446 3.960 0.000 0.000 0.677 66 G C -0.651 174.158 174.900 -0.150 0.000 1.334 66 G CA 0.218 45.264 45.100 -0.090 0.000 0.961 66 G HN 2.538 nan 8.290 nan 0.000 0.616 67 S N -0.985 114.416 115.700 -0.499 0.000 2.580 67 S HA 0.896 5.366 4.470 0.000 0.000 0.281 67 S C 0.885 175.250 174.600 -0.392 0.000 1.129 67 S CA 0.792 58.827 58.200 -0.275 0.000 0.862 67 S CB 1.281 64.453 63.200 -0.047 0.000 1.090 67 S HN 3.176 nan 8.310 nan 0.000 0.451 68 G N 2.148 110.863 108.800 -0.141 0.000 3.594 68 G HA2 -0.293 3.667 3.960 0.000 0.000 0.285 68 G HA3 -0.293 3.667 3.960 0.000 0.000 0.285 68 G C 0.883 175.756 174.900 -0.044 0.000 1.551 68 G CA 1.234 46.294 45.100 -0.068 0.000 1.061 68 G HN 2.307 nan 8.290 nan 0.000 0.624 69 T N -2.662 111.789 114.554 -0.172 0.000 2.975 69 T HA 0.399 4.749 4.350 0.000 0.000 0.261 69 T C 0.019 174.646 174.700 -0.123 0.000 0.984 69 T CA 1.058 63.135 62.100 -0.038 0.000 0.911 69 T CB 0.804 69.671 68.868 -0.001 0.000 1.127 69 T HN 0.436 nan 8.240 nan 0.000 0.514 70 D N 1.138 121.297 120.400 -0.401 0.000 2.440 70 D HA 0.498 5.138 4.640 0.000 0.000 0.239 70 D C -1.456 174.545 176.300 -0.497 0.000 1.084 70 D CA -0.265 53.573 54.000 -0.270 0.000 0.843 70 D CB 1.342 42.061 40.800 -0.134 0.000 1.097 70 D HN 0.251 nan 8.370 nan 0.000 0.531 71 F N 0.417 120.446 119.950 0.132 0.000 2.532 71 F HA 0.406 4.933 4.527 0.000 0.000 0.321 71 F C 0.678 176.683 175.800 0.341 0.000 1.089 71 F CA -0.578 57.557 58.000 0.226 0.000 0.926 71 F CB 2.204 41.351 39.000 0.245 0.000 1.168 71 F HN -0.102 nan 8.300 nan 0.000 0.459 72 T N 3.468 118.292 114.554 0.451 0.000 2.861 72 T HA 0.537 4.887 4.350 0.000 0.000 0.287 72 T C -1.533 173.150 174.700 -0.027 0.000 1.003 72 T CA -0.494 61.748 62.100 0.237 0.000 0.977 72 T CB 1.734 70.656 68.868 0.089 0.000 0.996 72 T HN 0.446 nan 8.240 nan 0.000 0.448 73 L N 2.826 123.788 121.223 -0.435 0.000 2.294 73 L HA 0.721 5.061 4.340 0.000 0.000 0.283 73 L C -0.469 176.247 176.870 -0.257 0.000 1.015 73 L CA 0.084 54.459 54.840 -0.775 0.000 0.831 73 L CB 1.155 42.063 42.059 -1.918 0.000 1.217 73 L HN 0.561 nan 8.230 nan 0.000 0.420 74 S N 5.268 120.863 115.700 -0.176 0.000 2.593 74 S HA 0.711 5.181 4.470 0.000 0.000 0.297 74 S C -0.406 174.090 174.600 -0.172 0.000 1.112 74 S CA -0.475 57.628 58.200 -0.162 0.000 1.043 74 S CB 1.337 64.453 63.200 -0.139 0.000 1.054 74 S HN 0.547 nan 8.310 nan 0.000 0.516 75 I N 2.867 123.282 120.570 -0.258 0.000 2.448 75 I HA 0.271 4.441 4.170 0.000 0.000 0.281 75 I C -0.577 175.366 176.117 -0.290 0.000 1.027 75 I CA -0.608 60.459 61.300 -0.390 0.000 1.111 75 I CB 1.516 39.241 38.000 -0.458 0.000 1.236 75 I HN 0.470 nan 8.210 nan 0.000 0.452 76 N N 4.270 122.826 118.700 -0.241 0.000 2.411 76 N HA 0.152 4.892 4.740 0.000 0.000 0.259 76 N C -0.029 175.380 175.510 -0.169 0.000 1.103 76 N CA 0.702 53.650 53.050 -0.169 0.000 0.954 76 N CB 0.582 38.997 38.487 -0.121 0.000 1.085 76 N HN 0.615 nan 8.380 nan 0.000 0.485 77 S N 2.180 117.792 115.700 -0.147 0.000 3.772 77 S HA -0.134 4.337 4.470 0.000 0.000 0.595 77 S C -0.403 174.112 174.600 -0.141 0.000 0.670 77 S CA -0.097 58.029 58.200 -0.123 0.000 1.415 77 S CB -1.588 61.554 63.200 -0.096 0.000 0.866 77 S HN 0.342 nan 8.310 nan 0.000 0.842 78 V N 4.963 124.795 119.914 -0.137 0.000 2.924 78 V HA 0.596 4.716 4.120 0.000 0.000 0.305 78 V C 0.692 176.739 176.094 -0.077 0.000 1.073 78 V CA 0.853 63.080 62.300 -0.122 0.000 1.098 78 V CB 1.188 32.945 31.823 -0.110 0.000 1.000 78 V HN 0.917 nan 8.190 nan 0.000 0.484 79 E N 1.065 121.237 120.200 -0.047 0.000 2.412 79 E HA 0.409 4.759 4.350 0.000 0.000 0.279 79 E C 0.301 176.901 176.600 -0.001 0.000 0.984 79 E CA -0.487 55.896 56.400 -0.028 0.000 0.788 79 E CB 1.455 31.140 29.700 -0.024 0.000 1.277 79 E HN 0.248 nan 8.360 nan 0.000 0.455 80 S N 0.780 116.470 115.700 -0.017 0.000 2.399 80 S HA -0.357 4.113 4.470 0.000 0.000 0.235 80 S C 1.523 176.132 174.600 0.015 0.000 1.063 80 S CA 2.330 60.520 58.200 -0.017 0.000 1.070 80 S CB -0.671 62.505 63.200 -0.041 0.000 0.904 80 S HN 0.769 nan 8.310 nan 0.000 0.456 81 E N 1.069 121.289 120.200 0.034 0.000 2.401 81 E HA -0.157 4.193 4.350 0.000 0.000 0.199 81 E C 0.654 177.327 176.600 0.122 0.000 1.023 81 E CA 1.227 57.664 56.400 0.061 0.000 0.859 81 E CB -0.178 29.562 29.700 0.067 0.000 0.780 81 E HN 0.359 nan 8.360 nan 0.000 0.523 82 D N 0.818 121.309 120.400 0.153 0.000 2.355 82 D HA 0.084 4.724 4.640 0.000 0.000 0.218 82 D C 0.378 176.859 176.300 0.301 0.000 1.004 82 D CA 0.193 54.363 54.000 0.284 0.000 0.880 82 D CB 0.091 41.032 40.800 0.235 0.000 0.911 82 D HN 0.314 nan 8.370 nan 0.000 0.528 83 I N 1.599 122.270 120.570 0.168 0.000 2.576 83 I HA 0.162 4.332 4.170 0.000 0.000 0.288 83 I C 0.669 176.861 176.117 0.125 0.000 1.126 83 I CA 0.066 61.455 61.300 0.148 0.000 1.362 83 I CB 0.066 38.097 38.000 0.051 0.000 1.419 83 I HN -0.088 nan 8.210 nan 0.000 0.533 84 A N 6.307 129.233 122.820 0.175 0.000 2.809 84 A HA 0.507 4.827 4.320 0.000 0.000 0.310 84 A C -1.323 176.288 177.584 0.044 0.000 1.138 84 A CA -0.802 51.250 52.037 0.025 0.000 0.610 84 A CB 1.081 19.983 19.000 -0.163 0.000 1.432 84 A HN 0.627 nan 8.150 nan 0.000 0.597 85 N N -0.678 117.957 118.700 -0.108 0.000 2.362 85 N HA 0.629 5.369 4.740 0.000 0.000 0.298 85 N C -2.085 173.245 175.510 -0.300 0.000 1.048 85 N CA -0.139 52.857 53.050 -0.089 0.000 0.858 85 N CB 1.450 39.916 38.487 -0.035 0.000 1.218 85 N HN 0.475 nan 8.380 nan 0.000 0.488 86 Y N 1.650 121.784 120.300 -0.277 0.000 2.364 86 Y HA 0.400 4.950 4.550 0.000 0.000 0.340 86 Y C -0.852 174.905 175.900 -0.238 0.000 0.975 86 Y CA -0.555 57.418 58.100 -0.212 0.000 1.089 86 Y CB 0.877 38.996 38.460 -0.569 0.000 1.192 86 Y HN 0.435 nan 8.280 nan 0.000 0.454 87 Y N 1.351 121.797 120.300 0.243 0.000 2.524 87 Y HA 0.639 5.189 4.550 0.000 0.000 0.344 87 Y C 0.051 175.987 175.900 0.060 0.000 1.012 87 Y CA -1.422 56.777 58.100 0.166 0.000 1.068 87 Y CB 1.538 40.074 38.460 0.127 0.000 1.249 87 Y HN 0.714 nan 8.280 nan 0.000 0.468 88 c N 1.012 119.571 118.600 -0.067 0.000 2.470 88 c HA 0.848 5.418 4.570 0.000 0.000 0.341 88 c C -0.846 173.139 174.090 -0.176 0.000 1.190 88 c CA -0.723 55.267 56.329 -0.564 0.000 1.904 88 c CB 1.561 43.371 42.510 -1.166 0.000 2.354 88 c HN 0.841 nan 8.230 nan 0.000 0.509 89 Q N 1.652 121.257 119.800 -0.326 0.000 2.295 89 Q HA 0.452 4.792 4.340 0.000 0.000 0.268 89 Q C -1.681 174.000 176.000 -0.532 0.000 1.010 89 Q CA 0.031 55.603 55.803 -0.386 0.000 0.856 89 Q CB 2.379 30.925 28.738 -0.321 0.000 1.349 89 Q HN 1.016 nan 8.270 nan 0.000 0.412 90 Q N 0.845 120.325 119.800 -0.534 0.000 2.266 90 Q HA 0.608 4.948 4.340 0.000 0.000 0.261 90 Q C -0.399 175.276 176.000 -0.542 0.000 0.985 90 Q CA -0.397 55.075 55.803 -0.551 0.000 0.873 90 Q CB 1.879 30.379 28.738 -0.396 0.000 1.306 90 Q HN 0.533 nan 8.270 nan 0.000 0.447 91 S N 0.538 115.905 115.700 -0.555 0.000 2.749 91 S HA 0.150 4.620 4.470 0.000 0.000 0.246 91 S C 0.513 175.051 174.600 -0.104 0.000 1.023 91 S CA -0.079 57.782 58.200 -0.564 0.000 1.012 91 S CB -0.230 62.538 63.200 -0.720 0.000 0.942 91 S HN 0.688 nan 8.310 nan 0.000 0.531 92 N N 2.155 120.801 118.700 -0.090 0.000 2.106 92 N HA 0.032 4.772 4.740 0.000 0.000 0.188 92 N C 0.406 175.975 175.510 0.099 0.000 1.029 92 N CA 1.058 54.116 53.050 0.014 0.000 0.848 92 N CB 0.149 38.630 38.487 -0.009 0.000 1.007 92 N HN 0.429 nan 8.380 nan 0.000 0.423 93 R N -1.489 119.076 120.500 0.110 0.000 2.744 93 R HA 0.212 4.552 4.340 0.000 0.000 0.279 93 R C -1.574 174.853 176.300 0.213 0.000 0.977 93 R CA -0.883 55.314 56.100 0.161 0.000 0.906 93 R CB 1.188 31.553 30.300 0.108 0.000 1.197 93 R HN 0.138 nan 8.270 nan 0.000 0.463 94 W N 5.256 126.595 121.300 0.066 0.000 2.238 94 W HA 0.255 4.915 4.660 0.000 0.000 0.321 94 W C -1.731 174.784 176.519 -0.006 0.000 1.293 94 W CA -0.792 56.554 57.345 0.002 0.000 1.204 94 W CB 0.692 30.117 29.460 -0.058 0.000 1.167 94 W HN 0.375 nan 8.180 nan 0.000 0.553 95 P HA 0.273 nan 4.420 nan 0.000 0.282 95 P C -0.851 176.131 177.300 -0.530 0.000 1.259 95 P CA -0.414 61.831 63.100 -1.426 0.000 0.826 95 P CB 0.893 31.579 31.700 -1.690 0.000 1.064 96 F N 0.628 120.201 119.950 -0.630 0.000 2.602 96 F HA 0.114 4.641 4.527 0.000 0.000 0.367 96 F C 1.456 176.970 175.800 -0.476 0.000 1.126 96 F CA 0.173 57.898 58.000 -0.458 0.000 1.321 96 F CB 0.578 39.322 39.000 -0.427 0.000 1.094 96 F HN 0.329 nan 8.300 nan 0.000 0.594 97 T N -0.225 114.160 114.554 -0.282 0.000 2.901 97 T HA 0.649 4.999 4.350 0.000 0.000 0.293 97 T C -1.022 173.438 174.700 -0.400 0.000 1.084 97 T CA -0.875 61.066 62.100 -0.266 0.000 1.008 97 T CB 2.013 70.797 68.868 -0.141 0.000 1.170 97 T HN 0.250 nan 8.240 nan 0.000 0.509 98 F N -0.113 119.792 119.950 -0.076 0.000 2.556 98 F HA 0.729 5.256 4.527 0.000 0.000 0.327 98 F C 1.113 176.905 175.800 -0.013 0.000 1.059 98 F CA -0.542 57.423 58.000 -0.058 0.000 0.953 98 F CB 1.834 40.786 39.000 -0.079 0.000 1.227 98 F HN 1.016 nan 8.300 nan 0.000 0.478 99 G N -0.283 108.678 108.800 0.268 0.000 2.562 99 G HA2 0.359 4.319 3.960 0.000 0.000 0.275 99 G HA3 0.359 4.319 3.960 0.000 0.000 0.275 99 G C 0.595 175.643 174.900 0.247 0.000 1.196 99 G CA -0.085 45.114 45.100 0.165 0.000 0.908 99 G HN 0.736 nan 8.290 nan 0.000 0.524 100 S N -0.873 114.915 115.700 0.147 0.000 2.481 100 S HA 0.350 4.820 4.470 0.000 0.000 0.231 100 S C 1.286 175.934 174.600 0.079 0.000 0.996 100 S CA 0.664 58.946 58.200 0.136 0.000 0.942 100 S CB -0.537 62.712 63.200 0.082 0.000 0.768 100 S HN 2.402 nan 8.310 nan 0.000 0.520 101 G N -0.480 108.266 108.800 -0.090 0.000 2.788 101 G HA2 0.075 4.035 3.960 0.000 0.000 0.686 101 G HA3 0.075 4.035 3.960 0.000 0.000 0.686 101 G C -0.688 174.092 174.900 -0.201 0.000 1.147 101 G CA -0.542 44.242 45.100 -0.527 0.000 0.755 101 G HN 0.458 nan 8.290 nan 0.000 0.634 102 T N 1.818 116.286 114.554 -0.143 0.000 2.841 102 T HA 0.560 4.910 4.350 0.000 0.000 0.285 102 T C 0.040 174.824 174.700 0.139 0.000 0.991 102 T CA -0.587 61.565 62.100 0.086 0.000 0.966 102 T CB 1.703 70.747 68.868 0.293 0.000 0.962 102 T HN 0.768 nan 8.240 nan 0.000 0.438 103 K N 3.288 123.777 120.400 0.149 0.000 2.227 103 K HA 0.510 4.830 4.320 0.000 0.000 0.280 103 K C -0.785 175.974 176.600 0.265 0.000 1.041 103 K CA -0.913 55.484 56.287 0.184 0.000 0.905 103 K CB 0.335 32.907 32.500 0.120 0.000 1.068 103 K HN 0.404 nan 8.250 nan 0.000 0.470 104 L N 3.342 124.782 121.223 0.362 0.000 2.326 104 L HA 0.449 4.789 4.340 0.000 0.000 0.278 104 L C -0.719 176.272 176.870 0.201 0.000 1.092 104 L CA 0.438 55.470 54.840 0.320 0.000 0.810 104 L CB 0.857 43.177 42.059 0.435 0.000 1.153 104 L HN 0.846 nan 8.230 nan 0.000 0.439 105 E N 5.282 125.565 120.200 0.137 0.000 2.260 105 E HA 0.406 4.756 4.350 0.000 0.000 0.266 105 E C -1.461 175.196 176.600 0.095 0.000 0.887 105 E CA -0.592 55.886 56.400 0.130 0.000 0.777 105 E CB 1.242 31.034 29.700 0.153 0.000 1.205 105 E HN 0.683 nan 8.360 nan 0.000 0.414 106 I N 3.540 124.154 120.570 0.073 0.000 2.440 106 I HA 0.287 4.457 4.170 0.000 0.000 0.294 106 I C 0.037 176.173 176.117 0.033 0.000 0.995 106 I CA -0.701 60.612 61.300 0.022 0.000 1.306 106 I CB 1.357 39.336 38.000 -0.036 0.000 1.407 106 I HN 0.318 nan 8.210 nan 0.000 0.501 107 K N 6.588 126.996 120.400 0.013 0.000 2.334 107 K HA 0.379 4.699 4.320 0.000 0.000 0.265 107 K C -0.480 176.036 176.600 -0.140 0.000 1.039 107 K CA -0.627 55.686 56.287 0.042 0.000 0.920 107 K CB 1.169 33.745 32.500 0.127 0.000 1.160 107 K HN 0.574 nan 8.250 nan 0.000 0.451 108 R N 0.932 121.137 120.500 -0.492 0.000 2.843 108 R HA 0.689 5.029 4.340 0.000 0.000 0.232 108 R C -0.437 175.721 176.300 -0.237 0.000 1.305 108 R CA -0.979 54.883 56.100 -0.397 0.000 1.096 108 R CB 0.519 30.522 30.300 -0.495 0.000 1.455 108 R HN 0.355 nan 8.270 nan 0.000 0.520 109 A N 0.951 123.713 122.820 -0.096 0.000 2.425 109 A HA 0.129 4.450 4.320 0.000 0.000 0.249 109 A C -0.428 177.255 177.584 0.165 0.000 1.084 109 A CA -0.471 51.594 52.037 0.047 0.000 0.781 109 A CB -0.065 18.953 19.000 0.030 0.000 1.019 109 A HN 0.735 nan 8.150 nan 0.000 0.490 110 D N 0.541 121.099 120.400 0.263 0.000 2.548 110 D HA 0.320 4.960 4.640 0.000 0.000 0.231 110 D C 0.174 176.627 176.300 0.256 0.000 1.142 110 D CA 1.652 55.858 54.000 0.344 0.000 0.866 110 D CB 0.675 41.621 40.800 0.243 0.000 1.190 110 D HN 0.721 nan 8.370 nan 0.000 0.469 111 A N 1.101 124.099 122.820 0.296 0.000 2.427 111 A HA 0.623 4.943 4.320 0.000 0.000 0.298 111 A C -0.461 177.175 177.584 0.087 0.000 1.036 111 A CA -0.658 51.486 52.037 0.179 0.000 0.701 111 A CB 1.637 20.744 19.000 0.179 0.000 1.250 111 A HN 0.551 nan 8.150 nan 0.000 0.412 112 A N 3.684 126.508 122.820 0.007 0.000 2.340 112 A HA 0.786 5.106 4.320 0.000 0.000 0.268 112 A C -2.250 175.292 177.584 -0.069 0.000 1.100 112 A CA -1.479 50.477 52.037 -0.136 0.000 0.803 112 A CB -0.183 18.791 19.000 -0.044 0.000 1.043 112 A HN 0.619 nan 8.150 nan 0.000 0.488 113 P HA 0.160 nan 4.420 nan 0.000 0.272 113 P C -0.482 176.858 177.300 0.067 0.000 1.223 113 P CA 0.108 63.250 63.100 0.069 0.000 0.784 113 P CB 0.624 32.305 31.700 -0.032 0.000 0.923 114 T N 1.960 116.587 114.554 0.122 0.000 2.929 114 T HA 0.270 4.620 4.350 0.000 0.000 0.331 114 T C 0.186 174.962 174.700 0.127 0.000 1.120 114 T CA -0.323 61.837 62.100 0.099 0.000 0.973 114 T CB -0.128 68.800 68.868 0.100 0.000 1.036 114 T HN 0.076 nan 8.240 nan 0.000 0.502 115 V N 3.433 123.398 119.914 0.085 0.000 2.649 115 V HA 0.520 4.640 4.120 0.000 0.000 0.292 115 V C 0.341 176.485 176.094 0.085 0.000 1.055 115 V CA -0.403 61.948 62.300 0.084 0.000 1.023 115 V CB 1.428 33.259 31.823 0.014 0.000 0.992 115 V HN 0.861 nan 8.190 nan 0.000 0.480 116 S N 4.501 120.275 115.700 0.124 0.000 2.614 116 S HA 0.588 5.058 4.470 0.000 0.000 0.275 116 S C -0.711 173.881 174.600 -0.014 0.000 1.161 116 S CA -0.378 57.853 58.200 0.050 0.000 0.969 116 S CB 1.675 65.041 63.200 0.276 0.000 1.059 116 S HN 0.675 nan 8.310 nan 0.000 0.482 117 I N 2.951 123.384 120.570 -0.228 0.000 2.412 117 I HA 0.664 4.834 4.170 0.000 0.000 0.296 117 I C -1.799 174.011 176.117 -0.513 0.000 0.987 117 I CA -0.931 60.282 61.300 -0.145 0.000 1.180 117 I CB 0.714 38.726 38.000 0.021 0.000 1.340 117 I HN 0.532 nan 8.210 nan 0.000 0.455 118 F N 7.346 127.135 119.950 -0.268 0.000 2.477 118 F HA 0.528 5.055 4.527 0.000 0.000 0.335 118 F C -2.309 173.179 175.800 -0.521 0.000 1.130 118 F CA -2.465 55.309 58.000 -0.377 0.000 0.948 118 F CB 1.246 40.038 39.000 -0.347 0.000 1.154 118 F HN 0.258 nan 8.300 nan 0.000 0.439 119 P HA 0.166 nan 4.420 nan 0.000 0.275 119 P C -2.324 174.780 177.300 -0.326 0.000 1.227 119 P CA -0.986 61.650 63.100 -0.773 0.000 0.781 119 P CB 0.056 31.295 31.700 -0.768 0.000 0.906 120 P HA -0.060 nan 4.420 nan 0.000 0.270 120 P C -0.229 176.970 177.300 -0.168 0.000 1.216 120 P CA 0.266 63.194 63.100 -0.286 0.000 0.788 120 P CB 0.274 31.686 31.700 -0.480 0.000 0.883 121 S N -0.718 114.907 115.700 -0.124 0.000 2.610 121 S HA 0.197 4.667 4.470 0.000 0.000 0.273 121 S C 1.480 176.052 174.600 -0.047 0.000 1.274 121 S CA 0.049 58.207 58.200 -0.070 0.000 1.023 121 S CB 0.810 63.975 63.200 -0.058 0.000 0.962 121 S HN 0.547 nan 8.310 nan 0.000 0.523 122 S N 1.346 117.035 115.700 -0.019 0.000 2.383 122 S HA -0.136 4.334 4.470 0.000 0.000 0.227 122 S C 1.304 175.900 174.600 -0.008 0.000 1.026 122 S CA 1.028 59.227 58.200 -0.001 0.000 0.981 122 S CB -0.851 62.355 63.200 0.009 0.000 0.818 122 S HN 0.798 nan 8.310 nan 0.000 0.472 123 E N 1.537 121.728 120.200 -0.015 0.000 2.118 123 E HA -0.165 4.185 4.350 0.000 0.000 0.195 123 E C 2.225 178.813 176.600 -0.021 0.000 0.992 123 E CA 1.464 57.855 56.400 -0.015 0.000 0.804 123 E CB -0.317 29.373 29.700 -0.017 0.000 0.741 123 E HN 0.819 nan 8.360 nan 0.000 0.458 124 Q N 0.401 120.180 119.800 -0.034 0.000 2.049 124 Q HA -0.098 4.242 4.340 0.000 0.000 0.198 124 Q C 2.124 178.102 176.000 -0.036 0.000 0.971 124 Q CA 0.887 56.664 55.803 -0.044 0.000 0.833 124 Q CB -0.071 28.625 28.738 -0.071 0.000 0.896 124 Q HN 0.290 nan 8.270 nan 0.000 0.434 125 L N 0.506 121.710 121.223 -0.033 0.000 2.129 125 L HA -0.196 4.144 4.340 0.000 0.000 0.212 125 L C 2.360 179.236 176.870 0.009 0.000 1.087 125 L CA 1.495 56.332 54.840 -0.005 0.000 0.757 125 L CB -0.547 41.528 42.059 0.026 0.000 0.896 125 L HN 0.289 nan 8.230 nan 0.000 0.434 126 T N -1.027 113.529 114.554 0.004 0.000 2.946 126 T HA -0.113 4.237 4.350 0.000 0.000 0.271 126 T C 1.464 176.166 174.700 0.003 0.000 1.104 126 T CA 1.446 63.549 62.100 0.006 0.000 1.114 126 T CB -0.194 68.675 68.868 0.002 0.000 0.867 126 T HN 0.517 nan 8.240 nan 0.000 0.513 127 S N -0.661 115.037 115.700 -0.003 0.000 2.651 127 S HA 0.540 5.010 4.470 0.000 0.000 0.246 127 S C 1.466 176.064 174.600 -0.003 0.000 1.039 127 S CA 0.105 58.303 58.200 -0.004 0.000 1.013 127 S CB 0.440 63.634 63.200 -0.009 0.000 0.861 127 S HN 0.528 nan 8.310 nan 0.000 0.485 128 G N 0.267 109.069 108.800 0.004 0.000 2.225 128 G HA2 -0.156 3.804 3.960 0.000 0.000 0.254 128 G HA3 -0.156 3.804 3.960 0.000 0.000 0.254 128 G C 0.517 175.419 174.900 0.002 0.000 0.988 128 G CA -0.132 44.973 45.100 0.009 0.000 0.625 128 G HN 1.152 nan 8.290 nan 0.000 0.527 129 G N -0.858 107.932 108.800 -0.017 0.000 2.531 129 G HA2 0.856 4.816 3.960 0.000 0.000 0.313 129 G HA3 0.856 4.816 3.960 0.000 0.000 0.313 129 G C -0.198 174.655 174.900 -0.078 0.000 1.238 129 G CA 0.143 45.218 45.100 -0.041 0.000 0.994 129 G HN 1.801 nan 8.290 nan 0.000 0.493 130 A N -0.275 122.462 122.820 -0.138 0.000 2.522 130 A HA 0.596 4.916 4.320 0.000 0.000 0.290 130 A C -0.581 176.816 177.584 -0.311 0.000 1.047 130 A CA -0.416 51.447 52.037 -0.290 0.000 0.935 130 A CB 0.687 19.456 19.000 -0.385 0.000 1.451 130 A HN 0.861 nan 8.150 nan 0.000 0.398 131 S N 1.139 116.663 115.700 -0.293 0.000 2.498 131 S HA 0.548 5.018 4.470 0.000 0.000 0.317 131 S C -0.190 174.252 174.600 -0.264 0.000 1.090 131 S CA -0.541 57.511 58.200 -0.246 0.000 1.089 131 S CB 1.509 64.610 63.200 -0.164 0.000 0.997 131 S HN 0.825 nan 8.310 nan 0.000 0.470 132 V N 4.224 123.977 119.914 -0.268 0.000 2.320 132 V HA 0.296 4.416 4.120 0.000 0.000 0.265 132 V C 0.090 176.180 176.094 -0.006 0.000 1.048 132 V CA -0.634 61.573 62.300 -0.155 0.000 0.865 132 V CB 0.684 32.436 31.823 -0.118 0.000 1.043 132 V HN 0.653 nan 8.190 nan 0.000 0.474 133 V N 4.197 124.116 119.914 0.008 0.000 2.567 133 V HA 0.395 4.515 4.120 0.000 0.000 0.289 133 V C 0.149 176.305 176.094 0.103 0.000 1.049 133 V CA -0.249 62.047 62.300 -0.007 0.000 0.969 133 V CB 1.615 33.261 31.823 -0.295 0.000 0.995 133 V HN 0.990 nan 8.190 nan 0.000 0.471 134 c N 6.270 124.942 118.600 0.120 0.000 2.535 134 c HA 0.730 5.300 4.570 0.000 0.000 0.319 134 c C -1.123 173.052 174.090 0.141 0.000 1.171 134 c CA -0.688 55.706 56.329 0.108 0.000 1.394 134 c CB 0.577 43.124 42.510 0.061 0.000 1.990 134 c HN 0.656 nan 8.230 nan 0.000 0.466 135 F N 5.983 126.033 119.950 0.167 0.000 2.469 135 F HA 0.608 5.135 4.527 0.000 0.000 0.332 135 F C 0.058 175.916 175.800 0.098 0.000 1.103 135 F CA -1.422 56.644 58.000 0.110 0.000 0.979 135 F CB 1.600 40.677 39.000 0.127 0.000 1.137 135 F HN 0.251 nan 8.300 nan 0.000 0.463 136 L N 4.184 125.594 121.223 0.312 0.000 2.506 136 L HA 0.316 4.656 4.340 0.000 0.000 0.247 136 L C -0.349 176.766 176.870 0.408 0.000 1.141 136 L CA -0.061 54.951 54.840 0.286 0.000 0.973 136 L CB -0.130 42.054 42.059 0.208 0.000 1.319 136 L HN 0.604 nan 8.230 nan 0.000 0.455 137 N N 2.732 121.596 118.700 0.272 0.000 2.498 137 N HA 0.245 4.985 4.740 0.000 0.000 0.287 137 N C 0.059 175.645 175.510 0.127 0.000 1.097 137 N CA -0.616 52.520 53.050 0.143 0.000 0.973 137 N CB 0.775 39.299 38.487 0.060 0.000 1.153 137 N HN 0.346 nan 8.380 nan 0.000 0.472 138 N N 1.140 119.825 118.700 -0.025 0.000 2.714 138 N HA -0.188 4.552 4.740 0.000 0.000 0.253 138 N C -1.131 174.412 175.510 0.054 0.000 1.024 138 N CA 0.783 53.807 53.050 -0.042 0.000 0.726 138 N CB -1.160 37.325 38.487 -0.004 0.000 0.908 138 N HN 0.391 nan 8.380 nan 0.000 0.542 139 F N -0.844 119.181 119.950 0.125 0.000 2.518 139 F HA 0.830 5.357 4.527 0.000 0.000 0.338 139 F C -0.246 175.757 175.800 0.338 0.000 1.065 139 F CA -1.317 56.739 58.000 0.093 0.000 1.012 139 F CB 0.957 39.904 39.000 -0.087 0.000 1.297 139 F HN 0.047 nan 8.300 nan 0.000 0.489 140 Y N 1.081 121.691 120.300 0.517 0.000 2.393 140 Y HA 0.334 4.884 4.550 0.000 0.000 0.320 140 Y C -2.936 173.237 175.900 0.456 0.000 1.241 140 Y CA -2.005 56.380 58.100 0.475 0.000 1.122 140 Y CB 1.613 40.249 38.460 0.294 0.000 1.322 140 Y HN 0.575 nan 8.280 nan 0.000 0.441 141 P HA -0.022 nan 4.420 nan 0.000 0.273 141 P C -0.391 176.841 177.300 -0.115 0.000 1.252 141 P CA 0.266 62.916 63.100 -0.750 0.000 0.809 141 P CB 0.762 32.154 31.700 -0.514 0.000 1.017 142 K N -1.003 119.142 120.400 -0.424 0.000 2.487 142 K HA 0.080 4.400 4.320 0.000 0.000 0.192 142 K C -0.124 176.533 176.600 0.094 0.000 1.027 142 K CA 0.300 56.450 56.287 -0.228 0.000 1.054 142 K CB -0.222 31.523 32.500 -1.259 0.000 0.824 142 K HN 0.225 nan 8.250 nan 0.000 0.510 143 D N 2.075 122.415 120.400 -0.100 0.000 2.338 143 D HA 0.197 4.837 4.640 0.000 0.000 0.255 143 D C -0.583 175.614 176.300 -0.172 0.000 1.237 143 D CA 0.289 54.208 54.000 -0.136 0.000 0.883 143 D CB 1.040 41.716 40.800 -0.207 0.000 1.087 143 D HN 0.245 nan 8.370 nan 0.000 0.485 144 I N 1.931 122.463 120.570 -0.064 0.000 2.827 144 I HA 0.188 4.358 4.170 0.000 0.000 0.298 144 I C -1.468 174.656 176.117 0.012 0.000 1.235 144 I CA -0.757 60.465 61.300 -0.130 0.000 1.021 144 I CB 2.204 39.929 38.000 -0.459 0.000 1.259 144 I HN 0.114 nan 8.210 nan 0.000 0.427 145 N N 5.617 124.301 118.700 -0.026 0.000 2.314 145 N HA 0.447 5.187 4.740 0.000 0.000 0.294 145 N C -1.505 173.990 175.510 -0.024 0.000 1.029 145 N CA -0.400 52.662 53.050 0.019 0.000 0.845 145 N CB 3.093 41.581 38.487 0.002 0.000 1.321 145 N HN 0.242 nan 8.380 nan 0.000 0.481 146 V N 1.832 121.738 119.914 -0.013 0.000 2.495 146 V HA 0.395 4.515 4.120 0.000 0.000 0.298 146 V C -0.580 175.454 176.094 -0.101 0.000 1.031 146 V CA -0.568 61.670 62.300 -0.104 0.000 0.871 146 V CB 1.583 33.322 31.823 -0.141 0.000 0.988 146 V HN 0.566 nan 8.190 nan 0.000 0.432 147 K N 5.762 126.058 120.400 -0.173 0.000 2.345 147 K HA 0.431 4.751 4.320 0.000 0.000 0.255 147 K C -1.695 174.793 176.600 -0.187 0.000 0.934 147 K CA -0.611 55.618 56.287 -0.097 0.000 0.801 147 K CB 1.478 33.953 32.500 -0.043 0.000 1.137 147 K HN 0.709 nan 8.250 nan 0.000 0.424 148 W N 2.831 124.145 121.300 0.023 0.000 2.512 148 W HA 0.418 5.078 4.660 0.000 0.000 0.335 148 W C -0.239 176.277 176.519 -0.005 0.000 1.088 148 W CA -0.590 56.771 57.345 0.026 0.000 1.236 148 W CB 1.544 31.028 29.460 0.041 0.000 1.307 148 W HN 0.274 nan 8.180 nan 0.000 0.567 149 K N 3.475 124.038 120.400 0.272 0.000 2.565 149 K HA 0.446 4.766 4.320 0.000 0.000 0.249 149 K C -1.186 175.416 176.600 0.004 0.000 0.958 149 K CA -0.666 55.676 56.287 0.092 0.000 0.806 149 K CB 1.842 34.362 32.500 0.033 0.000 1.194 149 K HN 0.349 nan 8.250 nan 0.000 0.434 150 I N 3.511 123.997 120.570 -0.140 0.000 2.328 150 I HA 0.105 4.275 4.170 0.000 0.000 0.287 150 I C -0.488 175.443 176.117 -0.310 0.000 1.012 150 I CA -0.259 60.797 61.300 -0.407 0.000 1.195 150 I CB 1.131 38.753 38.000 -0.630 0.000 1.350 150 I HN 0.707 nan 8.210 nan 0.000 0.464 151 D N 5.652 125.890 120.400 -0.270 0.000 2.705 151 D HA -0.173 4.467 4.640 0.000 0.000 0.240 151 D C 1.124 177.373 176.300 -0.085 0.000 1.137 151 D CA 1.330 55.246 54.000 -0.139 0.000 0.677 151 D CB -0.916 39.849 40.800 -0.059 0.000 1.049 151 D HN 1.114 nan 8.370 nan 0.000 0.427 152 G N -0.836 107.918 108.800 -0.076 0.000 2.196 152 G HA2 -0.351 3.609 3.960 0.000 0.000 0.268 152 G HA3 -0.351 3.609 3.960 0.000 0.000 0.268 152 G C 0.378 175.257 174.900 -0.036 0.000 0.975 152 G CA 0.718 45.791 45.100 -0.044 0.000 0.648 152 G HN 0.600 nan 8.290 nan 0.000 0.538 153 S N 0.525 116.194 115.700 -0.052 0.000 2.498 153 S HA 0.447 4.917 4.470 0.000 0.000 0.324 153 S C 0.118 174.700 174.600 -0.029 0.000 1.071 153 S CA -0.466 57.712 58.200 -0.038 0.000 1.113 153 S CB 1.638 64.814 63.200 -0.041 0.000 0.976 153 S HN 0.506 nan 8.310 nan 0.000 0.462 154 E N 2.451 122.652 120.200 0.001 0.000 2.765 154 E HA -0.095 4.255 4.350 0.000 0.000 0.256 154 E C 0.072 176.692 176.600 0.034 0.000 0.935 154 E CA 0.299 56.719 56.400 0.033 0.000 0.954 154 E CB 0.414 30.134 29.700 0.033 0.000 0.908 154 E HN 0.280 nan 8.360 nan 0.000 0.500 155 R N 2.870 123.417 120.500 0.078 0.000 2.664 155 R HA 0.204 4.544 4.340 0.000 0.000 0.286 155 R C -0.176 176.186 176.300 0.104 0.000 0.967 155 R CA -0.058 56.074 56.100 0.055 0.000 0.933 155 R CB 1.150 31.460 30.300 0.017 0.000 1.146 155 R HN 0.666 nan 8.270 nan 0.000 0.468 156 Q N 0.907 120.743 119.800 0.060 0.000 2.089 156 Q HA 0.268 4.608 4.340 0.000 0.000 0.227 156 Q C -0.627 175.398 176.000 0.041 0.000 0.774 156 Q CA -0.249 55.600 55.803 0.077 0.000 0.960 156 Q CB 0.879 29.659 28.738 0.070 0.000 1.179 156 Q HN 0.516 nan 8.270 nan 0.000 0.460 157 N N 0.166 118.871 118.700 0.008 0.000 2.509 157 N HA 0.413 5.153 4.740 0.000 0.000 0.287 157 N C 0.519 176.005 175.510 -0.040 0.000 1.121 157 N CA 0.830 53.877 53.050 -0.005 0.000 0.977 157 N CB 1.282 39.768 38.487 -0.002 0.000 1.167 157 N HN 0.218 nan 8.380 nan 0.000 0.476 158 G N -0.459 108.322 108.800 -0.031 0.000 2.153 158 G HA2 -0.241 3.719 3.960 0.000 0.000 0.252 158 G HA3 -0.241 3.719 3.960 0.000 0.000 0.252 158 G C -0.425 174.421 174.900 -0.090 0.000 0.994 158 G CA 0.161 45.226 45.100 -0.058 0.000 0.698 158 G HN 0.430 nan 8.290 nan 0.000 0.521 159 V N 1.264 121.145 119.914 -0.054 0.000 2.350 159 V HA 0.642 4.762 4.120 0.000 0.000 0.276 159 V C 0.484 176.605 176.094 0.044 0.000 1.028 159 V CA -0.471 61.811 62.300 -0.030 0.000 0.860 159 V CB 1.538 33.395 31.823 0.056 0.000 0.990 159 V HN 0.300 nan 8.190 nan 0.000 0.453 160 L N 5.698 126.944 121.223 0.040 0.000 2.349 160 L HA 0.592 4.932 4.340 0.000 0.000 0.278 160 L C -0.201 176.691 176.870 0.036 0.000 0.996 160 L CA -0.455 54.417 54.840 0.053 0.000 0.825 160 L CB 1.754 43.833 42.059 0.035 0.000 1.243 160 L HN 0.550 nan 8.230 nan 0.000 0.412 161 N N 1.327 120.028 118.700 0.002 0.000 2.477 161 N HA 0.526 5.266 4.740 0.000 0.000 0.284 161 N C -0.861 174.493 175.510 -0.260 0.000 1.182 161 N CA -0.398 52.510 53.050 -0.236 0.000 0.949 161 N CB 2.189 40.354 38.487 -0.537 0.000 1.204 161 N HN 0.446 nan 8.380 nan 0.000 0.526 162 S N 0.249 115.679 115.700 -0.450 0.000 2.614 162 S HA 0.503 4.973 4.470 0.000 0.000 0.275 162 S C -1.741 172.742 174.600 -0.194 0.000 1.161 162 S CA -0.779 57.347 58.200 -0.123 0.000 0.969 162 S CB 0.584 63.785 63.200 0.001 0.000 1.059 162 S HN 0.425 nan 8.310 nan 0.000 0.482 163 W N 2.669 124.037 121.300 0.113 0.000 2.639 163 W HA 0.455 5.115 4.660 0.000 0.000 0.347 163 W C 0.270 176.848 176.519 0.098 0.000 1.067 163 W CA -0.817 56.609 57.345 0.135 0.000 1.218 163 W CB 1.846 31.401 29.460 0.159 0.000 1.393 163 W HN 0.741 nan 8.180 nan 0.000 0.557 164 T N -1.159 113.574 114.554 0.297 0.000 2.902 164 T HA 0.216 4.566 4.350 0.000 0.000 0.283 164 T C -0.078 174.737 174.700 0.192 0.000 1.009 164 T CA -0.721 61.475 62.100 0.160 0.000 1.051 164 T CB 1.990 70.877 68.868 0.032 0.000 0.999 164 T HN 0.166 nan 8.240 nan 0.000 0.474 165 D N 1.288 121.761 120.400 0.121 0.000 2.362 165 D HA 0.019 4.659 4.640 0.000 0.000 0.238 165 D C 0.524 176.791 176.300 -0.056 0.000 1.212 165 D CA 0.061 54.127 54.000 0.110 0.000 0.902 165 D CB 0.514 41.354 40.800 0.067 0.000 1.180 165 D HN 0.719 nan 8.370 nan 0.000 0.445 166 Q N 1.039 120.723 119.800 -0.193 0.000 2.269 166 Q HA -0.108 4.232 4.340 0.000 0.000 0.300 166 Q C -0.668 175.128 176.000 -0.341 0.000 1.070 166 Q CA 0.229 55.637 55.803 -0.660 0.000 0.957 166 Q CB 0.361 28.800 28.738 -0.498 0.000 1.131 166 Q HN 0.259 nan 8.270 nan 0.000 0.377 167 D N 1.299 121.479 120.400 -0.367 0.000 2.425 167 D HA -0.035 4.605 4.640 0.000 0.000 0.247 167 D C 0.488 176.699 176.300 -0.149 0.000 1.147 167 D CA 0.421 54.298 54.000 -0.206 0.000 0.879 167 D CB 0.775 41.459 40.800 -0.193 0.000 1.179 167 D HN 0.555 nan 8.370 nan 0.000 0.456 168 S N 2.907 118.553 115.700 -0.091 0.000 2.634 168 S HA 0.072 4.542 4.470 0.000 0.000 0.221 168 S C 0.914 175.487 174.600 -0.045 0.000 0.952 168 S CA -0.149 58.020 58.200 -0.052 0.000 0.930 168 S CB 0.119 63.306 63.200 -0.022 0.000 0.780 168 S HN 0.340 nan 8.310 nan 0.000 0.498 169 K N 1.668 122.030 120.400 -0.063 0.000 2.329 169 K HA 0.146 4.466 4.320 0.000 0.000 0.198 169 K C 0.396 176.962 176.600 -0.057 0.000 1.085 169 K CA 1.013 57.270 56.287 -0.050 0.000 0.961 169 K CB -0.025 32.444 32.500 -0.050 0.000 0.971 169 K HN 0.640 nan 8.250 nan 0.000 0.502 170 D N -1.087 119.265 120.400 -0.081 0.000 2.563 170 D HA 0.091 4.731 4.640 0.000 0.000 0.256 170 D C -0.444 175.781 176.300 -0.125 0.000 1.400 170 D CA -0.130 53.818 54.000 -0.086 0.000 0.800 170 D CB 0.279 41.037 40.800 -0.070 0.000 1.145 170 D HN -0.134 nan 8.370 nan 0.000 0.501 171 S N -0.467 115.144 115.700 -0.149 0.000 3.561 171 S HA -0.183 4.287 4.470 0.000 0.000 0.318 171 S C 0.690 175.145 174.600 -0.241 0.000 1.181 171 S CA 1.307 59.387 58.200 -0.201 0.000 0.916 171 S CB -2.465 60.612 63.200 -0.204 0.000 0.966 171 S HN 0.881 nan 8.310 nan 0.000 0.550 172 T N -1.784 112.641 114.554 -0.215 0.000 2.892 172 T HA 0.798 5.148 4.350 0.000 0.000 0.280 172 T C -0.349 174.129 174.700 -0.371 0.000 1.004 172 T CA -0.635 61.397 62.100 -0.113 0.000 0.950 172 T CB 1.013 69.842 68.868 -0.065 0.000 1.309 172 T HN 0.157 nan 8.240 nan 0.000 0.592 173 Y N -1.109 119.010 120.300 -0.303 0.000 2.605 173 Y HA 0.706 5.256 4.550 0.000 0.000 0.343 173 Y C 0.089 175.468 175.900 -0.867 0.000 1.036 173 Y CA -0.935 56.883 58.100 -0.470 0.000 1.065 173 Y CB 2.621 40.843 38.460 -0.396 0.000 1.288 173 Y HN 0.856 nan 8.280 nan 0.000 0.481 174 S N 2.196 117.703 115.700 -0.322 0.000 2.556 174 S HA 0.684 5.154 4.470 0.000 0.000 0.271 174 S C -1.446 173.227 174.600 0.122 0.000 1.135 174 S CA -0.905 57.201 58.200 -0.156 0.000 0.858 174 S CB 2.155 65.278 63.200 -0.129 0.000 1.114 174 S HN 0.641 nan 8.310 nan 0.000 0.468 175 M N 2.406 122.143 119.600 0.229 0.000 2.501 175 M HA 0.608 5.088 4.480 0.000 0.000 0.293 175 M C -1.622 174.669 176.300 -0.015 0.000 1.192 175 M CA -0.480 54.811 55.300 -0.016 0.000 0.886 175 M CB 2.149 34.660 32.600 -0.148 0.000 1.710 175 M HN 0.750 nan 8.290 nan 0.000 0.457 176 S N 2.110 117.748 115.700 -0.104 0.000 2.733 176 S HA 0.421 4.891 4.470 0.000 0.000 0.307 176 S C -0.849 173.769 174.600 0.029 0.000 1.127 176 S CA -0.591 57.674 58.200 0.108 0.000 1.097 176 S CB 1.345 64.659 63.200 0.189 0.000 1.003 176 S HN 0.659 nan 8.310 nan 0.000 0.477 177 S N 2.982 118.745 115.700 0.105 0.000 2.452 177 S HA 0.518 4.988 4.470 0.000 0.000 0.284 177 S C -0.326 174.475 174.600 0.335 0.000 1.171 177 S CA -0.256 58.062 58.200 0.197 0.000 1.064 177 S CB 0.202 63.558 63.200 0.260 0.000 0.967 177 S HN 0.763 nan 8.310 nan 0.000 0.484 178 T N 6.415 121.084 114.554 0.192 0.000 2.821 178 T HA 0.303 4.653 4.350 0.000 0.000 0.307 178 T C -0.618 174.027 174.700 -0.092 0.000 1.034 178 T CA -0.424 61.718 62.100 0.070 0.000 0.953 178 T CB 0.566 69.444 68.868 0.017 0.000 0.968 178 T HN 0.534 nan 8.240 nan 0.000 0.462 179 L N 4.880 125.896 121.223 -0.345 0.000 2.295 179 L HA 0.473 4.813 4.340 0.000 0.000 0.288 179 L C -0.152 176.502 176.870 -0.361 0.000 1.079 179 L CA 0.273 54.745 54.840 -0.613 0.000 0.830 179 L CB 0.167 41.374 42.059 -1.420 0.000 1.200 179 L HN 0.460 nan 8.230 nan 0.000 0.438 180 T N 6.818 121.235 114.554 -0.229 0.000 2.771 180 T HA 0.675 5.025 4.350 0.000 0.000 0.281 180 T C -0.137 174.496 174.700 -0.112 0.000 0.982 180 T CA -0.303 61.702 62.100 -0.158 0.000 0.978 180 T CB 0.816 69.622 68.868 -0.104 0.000 0.930 180 T HN 0.487 nan 8.240 nan 0.000 0.447 181 L N 1.843 123.009 121.223 -0.095 0.000 2.277 181 L HA 0.665 5.005 4.340 0.000 0.000 0.254 181 L C 0.740 177.608 176.870 -0.004 0.000 1.044 181 L CA -1.360 53.471 54.840 -0.016 0.000 0.842 181 L CB 2.127 44.225 42.059 0.066 0.000 1.422 181 L HN 0.620 nan 8.230 nan 0.000 0.422 182 T N -3.436 111.144 114.554 0.044 0.000 2.874 182 T HA 0.192 4.542 4.350 0.000 0.000 0.281 182 T C 0.757 175.514 174.700 0.095 0.000 0.994 182 T CA -0.657 61.469 62.100 0.045 0.000 1.015 182 T CB 1.581 70.477 68.868 0.046 0.000 1.028 182 T HN 0.664 nan 8.240 nan 0.000 0.523 183 K N 0.358 120.809 120.400 0.086 0.000 2.103 183 K HA -0.197 4.123 4.320 0.000 0.000 0.207 183 K C 1.285 177.985 176.600 0.167 0.000 1.048 183 K CA 1.889 58.266 56.287 0.149 0.000 0.930 183 K CB -0.343 32.217 32.500 0.101 0.000 0.716 183 K HN 0.641 nan 8.250 nan 0.000 0.444 184 D N 0.498 120.962 120.400 0.107 0.000 2.137 184 D HA -0.214 4.426 4.640 0.000 0.000 0.193 184 D C 1.748 178.115 176.300 0.111 0.000 0.993 184 D CA 1.636 55.685 54.000 0.082 0.000 0.846 184 D CB -0.362 40.472 40.800 0.056 0.000 0.990 184 D HN 0.258 nan 8.370 nan 0.000 0.448 185 E N -0.788 119.494 120.200 0.138 0.000 2.187 185 E HA -0.256 4.094 4.350 0.000 0.000 0.199 185 E C 1.944 178.740 176.600 0.326 0.000 1.004 185 E CA 1.068 57.589 56.400 0.202 0.000 0.813 185 E CB -0.373 29.434 29.700 0.178 0.000 0.736 185 E HN 0.457 nan 8.360 nan 0.000 0.468 186 Y N 0.765 121.166 120.300 0.169 0.000 2.286 186 Y HA -0.014 4.536 4.550 0.000 0.000 0.293 186 Y C 1.773 177.790 175.900 0.195 0.000 1.124 186 Y CA 1.469 59.699 58.100 0.217 0.000 1.178 186 Y CB 0.082 38.578 38.460 0.059 0.000 1.010 186 Y HN 0.012 nan 8.280 nan 0.000 0.536 187 E N 0.967 121.180 120.200 0.020 0.000 2.106 187 E HA -0.166 4.184 4.350 0.000 0.000 0.192 187 E C 1.119 177.656 176.600 -0.105 0.000 0.984 187 E CA 1.227 57.574 56.400 -0.089 0.000 0.806 187 E CB -0.349 29.346 29.700 -0.009 0.000 0.750 187 E HN 0.642 nan 8.360 nan 0.000 0.458 188 R N 0.849 121.300 120.500 -0.082 0.000 3.782 188 R HA 0.221 4.561 4.340 0.000 0.000 0.291 188 R C -0.273 175.760 176.300 -0.445 0.000 1.539 188 R CA -0.022 55.951 56.100 -0.211 0.000 1.345 188 R CB -0.118 30.052 30.300 -0.218 0.000 1.408 188 R HN -0.046 nan 8.270 nan 0.000 0.654 189 H N -0.217 118.800 119.070 -0.089 0.000 3.123 189 H HA 0.107 4.663 4.556 0.000 0.000 0.346 189 H C -0.685 174.547 175.328 -0.160 0.000 1.138 189 H CA -0.942 55.020 56.048 -0.143 0.000 1.273 189 H CB 1.761 31.407 29.762 -0.193 0.000 1.926 189 H HN 0.248 nan 8.280 nan 0.000 0.524 190 N N 1.142 119.810 118.700 -0.054 0.000 2.187 190 N HA -0.065 4.675 4.740 0.000 0.000 0.191 190 N C 0.264 175.695 175.510 -0.131 0.000 1.057 190 N CA 0.565 53.564 53.050 -0.084 0.000 0.913 190 N CB 0.289 38.732 38.487 -0.074 0.000 1.089 190 N HN 0.495 nan 8.380 nan 0.000 0.472 191 S N -0.586 114.997 115.700 -0.195 0.000 2.525 191 S HA 0.302 4.772 4.470 0.000 0.000 0.278 191 S C -1.232 173.144 174.600 -0.373 0.000 1.234 191 S CA -0.683 57.383 58.200 -0.224 0.000 1.058 191 S CB 0.751 63.875 63.200 -0.128 0.000 0.983 191 S HN 0.291 nan 8.310 nan 0.000 0.495 192 Y N 1.372 121.440 120.300 -0.387 0.000 2.341 192 Y HA 0.573 5.123 4.550 0.000 0.000 0.338 192 Y C 0.832 176.779 175.900 0.079 0.000 0.965 192 Y CA -0.499 57.521 58.100 -0.133 0.000 1.108 192 Y CB 2.119 40.483 38.460 -0.160 0.000 1.180 192 Y HN 0.942 nan 8.280 nan 0.000 0.458 193 T N 0.361 115.088 114.554 0.289 0.000 2.907 193 T HA 0.577 4.927 4.350 0.000 0.000 0.292 193 T C -1.270 173.467 174.700 0.061 0.000 1.043 193 T CA -0.754 61.453 62.100 0.179 0.000 1.003 193 T CB 1.528 70.430 68.868 0.056 0.000 1.084 193 T HN 0.789 nan 8.240 nan 0.000 0.483 194 c N 3.712 122.193 118.600 -0.198 0.000 2.407 194 c HA 0.598 5.168 4.570 0.000 0.000 0.328 194 c C -0.431 173.449 174.090 -0.350 0.000 1.137 194 c CA -0.369 55.576 56.329 -0.640 0.000 1.390 194 c CB -0.566 41.410 42.510 -0.890 0.000 1.989 194 c HN 1.006 nan 8.230 nan 0.000 0.432 195 E N 3.608 123.627 120.200 -0.302 0.000 2.175 195 E HA 0.608 4.958 4.350 0.000 0.000 0.278 195 E C -0.365 176.133 176.600 -0.169 0.000 0.969 195 E CA -0.227 56.069 56.400 -0.173 0.000 0.796 195 E CB 1.867 31.502 29.700 -0.108 0.000 1.104 195 E HN 0.820 nan 8.360 nan 0.000 0.395 196 A N 2.707 125.455 122.820 -0.121 0.000 2.304 196 A HA 0.471 4.791 4.320 0.000 0.000 0.314 196 A C -0.462 177.084 177.584 -0.062 0.000 1.187 196 A CA -0.679 51.296 52.037 -0.104 0.000 0.810 196 A CB 1.013 19.950 19.000 -0.105 0.000 1.183 196 A HN 0.498 nan 8.150 nan 0.000 0.487 197 T N 3.314 117.837 114.554 -0.052 0.000 2.772 197 T HA 0.501 4.851 4.350 0.000 0.000 0.288 197 T C -0.616 174.080 174.700 -0.006 0.000 0.994 197 T CA -0.120 61.965 62.100 -0.026 0.000 0.951 197 T CB 0.233 69.081 68.868 -0.034 0.000 0.933 197 T HN 0.695 nan 8.240 nan 0.000 0.447 198 H N 2.178 121.187 119.070 -0.101 0.000 2.806 198 H HA 0.316 4.872 4.556 0.000 0.000 0.367 198 H C 0.831 176.121 175.328 -0.064 0.000 1.136 198 H CA -0.756 55.223 56.048 -0.115 0.000 1.178 198 H CB 1.968 31.636 29.762 -0.158 0.000 1.718 198 H HN 0.613 nan 8.280 nan 0.000 0.540 199 K N 1.684 121.848 120.400 -0.395 0.000 2.242 199 K HA -0.183 4.137 4.320 0.000 0.000 0.206 199 K C 1.083 177.727 176.600 0.073 0.000 1.045 199 K CA 2.306 58.490 56.287 -0.173 0.000 0.930 199 K CB -0.087 32.243 32.500 -0.284 0.000 0.726 199 K HN 0.673 nan 8.250 nan 0.000 0.462 200 T N -2.185 112.595 114.554 0.376 0.000 2.977 200 T HA -0.050 4.300 4.350 0.000 0.000 0.271 200 T C 0.814 175.589 174.700 0.126 0.000 1.105 200 T CA 0.718 62.971 62.100 0.255 0.000 1.116 200 T CB -0.055 68.951 68.868 0.229 0.000 0.878 200 T HN 0.158 nan 8.240 nan 0.000 0.509 201 S N -0.239 115.523 115.700 0.102 0.000 2.583 201 S HA 0.373 4.843 4.470 0.000 0.000 0.294 201 S C 0.917 175.536 174.600 0.031 0.000 1.121 201 S CA -0.051 58.181 58.200 0.053 0.000 0.910 201 S CB 1.094 64.320 63.200 0.043 0.000 1.102 201 S HN 0.358 nan 8.310 nan 0.000 0.451 202 T N 1.714 116.278 114.554 0.017 0.000 2.720 202 T HA -0.007 4.343 4.350 0.000 0.000 0.268 202 T C 0.979 175.680 174.700 0.002 0.000 1.037 202 T CA 1.248 63.350 62.100 0.005 0.000 1.144 202 T CB -0.537 68.332 68.868 0.002 0.000 0.864 202 T HN 0.546 nan 8.240 nan 0.000 0.444 203 S N 4.012 119.715 115.700 0.005 0.000 2.533 203 S HA 0.312 4.782 4.470 0.000 0.000 0.282 203 S C -2.149 172.451 174.600 -0.001 0.000 1.304 203 S CA -1.057 57.143 58.200 0.001 0.000 1.063 203 S CB 0.588 63.789 63.200 0.003 0.000 0.881 203 S HN 0.434 nan 8.310 nan 0.000 0.493 204 P HA 0.295 nan 4.420 nan 0.000 0.281 204 P C -0.675 176.612 177.300 -0.021 0.000 1.252 204 P CA -0.393 62.696 63.100 -0.017 0.000 0.778 204 P CB 0.478 32.162 31.700 -0.026 0.000 0.895 205 I N 3.635 124.189 120.570 -0.026 0.000 2.496 205 I HA 0.186 4.356 4.170 0.000 0.000 0.285 205 I C 0.917 177.008 176.117 -0.044 0.000 1.080 205 I CA -0.371 60.912 61.300 -0.028 0.000 1.404 205 I CB 0.971 38.954 38.000 -0.028 0.000 1.403 205 I HN 0.200 nan 8.210 nan 0.000 0.539 206 V N 4.129 124.021 119.914 -0.036 0.000 2.876 206 V HA 0.687 4.807 4.120 0.000 0.000 0.312 206 V C -0.934 175.143 176.094 -0.028 0.000 1.085 206 V CA -0.771 61.502 62.300 -0.045 0.000 0.945 206 V CB 2.327 34.129 31.823 -0.036 0.000 1.017 206 V HN 0.594 nan 8.190 nan 0.000 0.428 207 K N 2.696 123.078 120.400 -0.030 0.000 2.578 207 K HA 0.678 4.998 4.320 0.000 0.000 0.250 207 K C -0.869 175.769 176.600 0.063 0.000 0.955 207 K CA -0.252 56.037 56.287 0.004 0.000 0.825 207 K CB 2.025 34.516 32.500 -0.015 0.000 1.151 207 K HN 0.892 nan 8.250 nan 0.000 0.432 208 S N 1.460 117.221 115.700 0.101 0.000 2.759 208 S HA 0.838 5.308 4.470 0.000 0.000 0.310 208 S C -1.021 173.755 174.600 0.294 0.000 1.123 208 S CA -0.726 57.574 58.200 0.167 0.000 0.959 208 S CB 0.996 64.243 63.200 0.078 0.000 1.172 208 S HN 0.527 nan 8.310 nan 0.000 0.539 209 F N -0.063 119.959 119.950 0.119 0.000 2.655 209 F HA 0.505 5.032 4.527 0.000 0.000 0.324 209 F C -2.030 173.875 175.800 0.175 0.000 1.081 209 F CA -0.980 57.087 58.000 0.112 0.000 1.088 209 F CB -0.008 39.045 39.000 0.088 0.000 1.327 209 F HN 0.343 nan 8.300 nan 0.000 0.522 210 N N 3.961 122.670 118.700 0.015 0.000 2.434 210 N HA 0.353 5.093 4.740 0.000 0.000 0.272 210 N C 0.952 176.503 175.510 0.068 0.000 1.040 210 N CA -0.738 52.281 53.050 -0.052 0.000 0.956 210 N CB 1.698 40.185 38.487 0.000 0.000 1.108 210 N HN 0.826 nan 8.380 nan 0.000 0.481 211 R N 2.321 122.827 120.500 0.011 0.000 2.204 211 R HA -0.220 4.120 4.340 0.000 0.000 0.253 211 R C -0.010 176.359 176.300 0.115 0.000 1.172 211 R CA 1.397 57.562 56.100 0.109 0.000 0.994 211 R CB -0.238 29.989 30.300 -0.122 0.000 0.874 211 R HN 0.851 nan 8.270 nan 0.000 0.462 212 N N 0.000 118.740 118.700 0.066 0.000 1.763 212 N HA 0.000 4.740 4.740 0.000 0.000 0.220 212 N CA 0.000 53.083 53.050 0.055 0.000 0.885 212 N CB 0.000 38.499 38.487 0.021 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667