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 2atk_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 0.000 176.291 176.300 -0.016 0.000 2.045 1 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 1 D CB 0.000 40.770 40.800 -0.049 0.000 0.688 2 I N 1.107 121.662 120.570 -0.025 0.000 2.741 2 I HA -0.008 4.162 4.170 0.000 0.000 0.288 2 I C 0.553 176.647 176.117 -0.037 0.000 1.192 2 I CA 0.038 61.321 61.300 -0.028 0.000 1.426 2 I CB -0.507 37.462 38.000 -0.051 0.000 1.367 2 I HN 0.326 nan 8.210 nan 0.000 0.563 3 L N 8.116 129.329 121.223 -0.016 0.000 2.275 3 L HA 0.434 4.774 4.340 0.000 0.000 0.288 3 L C -0.758 176.107 176.870 -0.008 0.000 1.046 3 L CA -0.298 54.537 54.840 -0.009 0.000 0.805 3 L CB 1.060 43.124 42.059 0.008 0.000 1.193 3 L HN 0.281 nan 8.230 nan 0.000 0.426 4 L N 4.832 126.046 121.223 -0.014 0.000 2.287 4 L HA 0.550 4.890 4.340 0.000 0.000 0.287 4 L C -0.152 176.733 176.870 0.025 0.000 1.022 4 L CA -0.016 54.815 54.840 -0.016 0.000 0.814 4 L CB 1.373 43.392 42.059 -0.066 0.000 1.217 4 L HN 0.621 nan 8.230 nan 0.000 0.420 5 T N 3.733 118.316 114.554 0.049 0.000 2.809 5 T HA 0.445 4.795 4.350 0.000 0.000 0.296 5 T C -0.163 174.597 174.700 0.100 0.000 1.015 5 T CA -0.520 61.622 62.100 0.069 0.000 0.954 5 T CB 0.891 69.798 68.868 0.066 0.000 0.950 5 T HN 0.392 nan 8.240 nan 0.000 0.450 6 Q N 2.099 121.962 119.800 0.106 0.000 2.372 6 Q HA 0.611 4.951 4.340 0.000 0.000 0.259 6 Q C -0.600 175.478 176.000 0.130 0.000 0.993 6 Q CA -0.542 55.350 55.803 0.149 0.000 0.854 6 Q CB 1.645 30.471 28.738 0.148 0.000 1.231 6 Q HN 0.555 nan 8.270 nan 0.000 0.462 7 S N 3.040 118.823 115.700 0.138 0.000 2.548 7 S HA 0.619 5.089 4.470 0.000 0.000 0.276 7 S C -2.505 172.162 174.600 0.113 0.000 1.129 7 S CA -1.226 57.038 58.200 0.108 0.000 0.931 7 S CB 1.245 64.494 63.200 0.082 0.000 1.068 7 S HN 0.418 nan 8.310 nan 0.000 0.480 8 P HA 0.341 nan 4.420 nan 0.000 0.274 8 P C 0.465 177.828 177.300 0.105 0.000 1.246 8 P CA -0.424 62.728 63.100 0.086 0.000 0.795 8 P CB 0.832 32.572 31.700 0.067 0.000 1.006 9 A N 1.562 124.431 122.820 0.081 0.000 2.014 9 A HA 0.088 4.408 4.320 0.000 0.000 0.218 9 A C 1.278 178.912 177.584 0.084 0.000 1.163 9 A CA 0.916 52.997 52.037 0.072 0.000 0.652 9 A CB -0.483 18.548 19.000 0.052 0.000 0.808 9 A HN 0.548 nan 8.150 nan 0.000 0.449 10 I N -0.409 120.214 120.570 0.089 0.000 2.545 10 I HA 0.423 4.593 4.170 0.000 0.000 0.292 10 I C -1.557 174.623 176.117 0.105 0.000 1.040 10 I CA -0.781 60.580 61.300 0.101 0.000 1.068 10 I CB 2.222 40.269 38.000 0.079 0.000 1.251 10 I HN 0.021 nan 8.210 nan 0.000 0.424 11 L N 4.667 125.969 121.223 0.130 0.000 2.376 11 L HA 0.435 4.775 4.340 0.000 0.000 0.275 11 L C -0.542 176.373 176.870 0.075 0.000 0.987 11 L CA 0.018 54.910 54.840 0.087 0.000 0.828 11 L CB 1.876 43.986 42.059 0.084 0.000 1.249 11 L HN 0.435 nan 8.230 nan 0.000 0.409 12 S N 3.231 118.960 115.700 0.048 0.000 2.461 12 S HA 0.674 5.144 4.470 0.000 0.000 0.322 12 S C -0.635 173.979 174.600 0.022 0.000 1.063 12 S CA -0.377 57.856 58.200 0.056 0.000 1.120 12 S CB 1.262 64.503 63.200 0.068 0.000 0.968 12 S HN 0.406 nan 8.310 nan 0.000 0.467 13 V N 3.333 123.254 119.914 0.012 0.000 2.914 13 V HA 0.609 4.729 4.120 0.000 0.000 0.314 13 V C -0.186 175.902 176.094 -0.009 0.000 1.084 13 V CA -0.523 61.764 62.300 -0.021 0.000 0.963 13 V CB 2.485 34.264 31.823 -0.073 0.000 1.025 13 V HN 0.760 nan 8.190 nan 0.000 0.432 14 S N 5.654 121.342 115.700 -0.019 0.000 2.562 14 S HA 0.466 4.936 4.470 0.000 0.000 0.275 14 S C -2.611 171.966 174.600 -0.038 0.000 1.281 14 S CA -0.791 57.397 58.200 -0.019 0.000 1.045 14 S CB 1.259 64.450 63.200 -0.014 0.000 0.962 14 S HN 0.718 nan 8.310 nan 0.000 0.503 15 P HA 0.021 nan 4.420 nan 0.000 0.263 15 P C 1.052 178.321 177.300 -0.052 0.000 1.162 15 P CA 1.390 64.460 63.100 -0.050 0.000 0.758 15 P CB 0.069 31.736 31.700 -0.055 0.000 0.773 16 G N 1.463 110.228 108.800 -0.059 0.000 2.304 16 G HA2 -0.288 3.672 3.960 0.000 0.000 0.252 16 G HA3 -0.288 3.672 3.960 0.000 0.000 0.252 16 G C 0.377 175.233 174.900 -0.074 0.000 1.014 16 G CA 0.048 45.110 45.100 -0.063 0.000 0.619 16 G HN 0.564 nan 8.290 nan 0.000 0.525 17 E N 0.381 120.536 120.200 -0.076 0.000 2.435 17 E HA 0.359 4.709 4.350 0.000 0.000 0.256 17 E C 0.788 177.317 176.600 -0.119 0.000 1.245 17 E CA -0.327 56.020 56.400 -0.088 0.000 0.989 17 E CB 0.430 30.080 29.700 -0.082 0.000 0.983 17 E HN 0.411 nan 8.360 nan 0.000 0.480 18 R N 0.528 120.949 120.500 -0.131 0.000 2.536 18 R HA 0.476 4.816 4.340 0.000 0.000 0.279 18 R C -1.336 174.837 176.300 -0.213 0.000 1.001 18 R CA -0.472 55.528 56.100 -0.168 0.000 1.027 18 R CB 1.375 31.589 30.300 -0.143 0.000 1.096 18 R HN 0.281 nan 8.270 nan 0.000 0.502 19 V N 1.847 121.583 119.914 -0.297 0.000 2.925 19 V HA 0.503 4.623 4.120 0.000 0.000 0.311 19 V C -1.394 174.364 176.094 -0.560 0.000 1.104 19 V CA -0.377 61.665 62.300 -0.430 0.000 0.954 19 V CB 2.699 34.215 31.823 -0.510 0.000 1.022 19 V HN 0.879 nan 8.190 nan 0.000 0.427 20 S N 5.513 120.847 115.700 -0.611 0.000 2.779 20 S HA 0.628 5.098 4.470 0.000 0.000 0.293 20 S C -1.039 173.243 174.600 -0.530 0.000 1.150 20 S CA -0.289 57.595 58.200 -0.525 0.000 1.057 20 S CB 0.851 63.891 63.200 -0.266 0.000 1.021 20 S HN 0.501 nan 8.310 nan 0.000 0.485 21 F N 2.323 122.140 119.950 -0.220 0.000 2.394 21 F HA 0.559 5.086 4.527 0.000 0.000 0.340 21 F C 1.114 176.912 175.800 -0.003 0.000 1.105 21 F CA -0.628 57.292 58.000 -0.133 0.000 1.124 21 F CB 1.195 40.059 39.000 -0.226 0.000 1.145 21 F HN 0.470 nan 8.300 nan 0.000 0.505 22 S N 2.007 117.907 115.700 0.332 0.000 2.537 22 S HA 0.691 5.161 4.470 0.000 0.000 0.301 22 S C -1.083 173.809 174.600 0.487 0.000 1.092 22 S CA -0.779 57.641 58.200 0.366 0.000 1.048 22 S CB 1.672 64.998 63.200 0.209 0.000 1.053 22 S HN 0.872 nan 8.310 nan 0.000 0.501 23 c N 3.657 122.570 118.600 0.522 0.000 2.397 23 c HA 0.740 5.311 4.570 0.000 0.000 0.325 23 c C -0.479 173.815 174.090 0.340 0.000 1.201 23 c CA -0.482 56.053 56.329 0.342 0.000 1.377 23 c CB 0.538 43.115 42.510 0.112 0.000 2.038 23 c HN 1.117 nan 8.230 nan 0.000 0.457 24 R N 4.570 125.200 120.500 0.217 0.000 2.437 24 R HA 0.730 5.070 4.340 0.000 0.000 0.310 24 R C -0.336 176.049 176.300 0.141 0.000 0.955 24 R CA -0.143 56.077 56.100 0.199 0.000 0.851 24 R CB 1.521 31.900 30.300 0.131 0.000 1.161 24 R HN 0.899 nan 8.270 nan 0.000 0.446 25 A N 2.103 125.026 122.820 0.171 0.000 2.293 25 A HA 0.233 4.553 4.320 0.000 0.000 0.302 25 A C 0.991 178.618 177.584 0.072 0.000 1.119 25 A CA -0.258 51.836 52.037 0.095 0.000 0.823 25 A CB 1.036 20.104 19.000 0.113 0.000 1.097 25 A HN 0.954 nan 8.150 nan 0.000 0.491 26 S N 0.345 116.070 115.700 0.042 0.000 2.547 26 S HA 0.037 4.507 4.470 0.000 0.000 0.235 26 S C 0.503 175.125 174.600 0.038 0.000 0.980 26 S CA 1.009 59.231 58.200 0.036 0.000 0.941 26 S CB -0.621 62.593 63.200 0.023 0.000 0.763 26 S HN 0.926 nan 8.310 nan 0.000 0.532 27 Q N -0.831 118.997 119.800 0.046 0.000 2.687 27 Q HA 0.502 4.842 4.340 0.000 0.000 0.295 27 Q C -1.132 174.906 176.000 0.064 0.000 0.920 27 Q CA -0.920 54.911 55.803 0.046 0.000 0.766 27 Q CB 0.745 29.505 28.738 0.037 0.000 1.467 27 Q HN -0.021 nan 8.270 nan 0.000 0.415 28 S N 0.719 116.453 115.700 0.058 0.000 2.515 28 S HA 0.229 4.699 4.470 0.000 0.000 0.285 28 S C 0.497 175.148 174.600 0.085 0.000 1.265 28 S CA -0.292 57.951 58.200 0.072 0.000 1.079 28 S CB -0.398 62.831 63.200 0.048 0.000 0.877 28 S HN 0.556 nan 8.310 nan 0.000 0.493 29 I N 2.828 123.477 120.570 0.132 0.000 3.707 29 I HA 0.515 4.685 4.170 0.000 0.000 0.330 29 I C 1.029 177.230 176.117 0.140 0.000 1.572 29 I CA -0.370 60.993 61.300 0.104 0.000 1.104 29 I CB -0.409 37.615 38.000 0.038 0.000 1.240 29 I HN 0.824 nan 8.210 nan 0.000 0.475 30 G N 3.039 111.931 108.800 0.153 0.000 2.602 30 G HA2 -0.405 3.555 3.960 0.000 0.000 0.310 30 G HA3 -0.405 3.555 3.960 0.000 0.000 0.310 30 G C 0.656 175.707 174.900 0.251 0.000 1.183 30 G CA 1.142 46.331 45.100 0.148 0.000 0.979 30 G HN 0.759 nan 8.290 nan 0.000 0.545 31 T N -2.794 111.898 114.554 0.230 0.000 3.288 31 T HA 0.436 4.786 4.350 0.000 0.000 0.293 31 T C 0.075 174.857 174.700 0.136 0.000 1.008 31 T CA 0.786 63.068 62.100 0.304 0.000 0.929 31 T CB 0.679 69.706 68.868 0.265 0.000 1.152 31 T HN 0.314 nan 8.240 nan 0.000 0.517 32 D N 2.040 122.444 120.400 0.007 0.000 2.982 32 D HA 0.322 4.962 4.640 0.000 0.000 0.238 32 D C -0.259 175.622 176.300 -0.699 0.000 1.168 32 D CA 0.115 53.980 54.000 -0.225 0.000 0.947 32 D CB 0.024 40.759 40.800 -0.109 0.000 1.147 32 D HN 0.558 nan 8.370 nan 0.000 0.450 33 I N 0.411 120.450 120.570 -0.885 0.000 2.647 33 I HA 0.218 4.388 4.170 0.000 0.000 0.295 33 I C -1.099 174.370 176.117 -1.080 0.000 1.078 33 I CA -0.747 59.878 61.300 -1.124 0.000 1.048 33 I CB 1.898 39.131 38.000 -1.278 0.000 1.239 33 I HN 0.022 nan 8.210 nan 0.000 0.421 34 H N 4.361 123.116 119.070 -0.525 0.000 2.717 34 H HA 0.273 4.829 4.556 0.000 0.000 0.366 34 H C -1.790 173.272 175.328 -0.444 0.000 1.132 34 H CA -0.555 55.242 56.048 -0.419 0.000 1.180 34 H CB 1.244 30.737 29.762 -0.448 0.000 1.678 34 H HN 0.510 nan 8.280 nan 0.000 0.537 35 W N 1.586 122.804 121.300 -0.138 0.000 2.449 35 W HA 0.436 5.096 4.660 0.000 0.000 0.331 35 W C -0.694 175.663 176.519 -0.269 0.000 1.119 35 W CA -0.372 56.940 57.345 -0.055 0.000 1.240 35 W CB 0.841 30.320 29.460 0.031 0.000 1.251 35 W HN 0.405 nan 8.180 nan 0.000 0.576 36 Y N 0.943 121.433 120.300 0.316 0.000 2.477 36 Y HA 0.310 4.860 4.550 0.000 0.000 0.347 36 Y C -0.041 175.894 175.900 0.058 0.000 0.981 36 Y CA -1.424 56.765 58.100 0.148 0.000 1.033 36 Y CB 1.944 40.471 38.460 0.110 0.000 1.245 36 Y HN 0.297 nan 8.280 nan 0.000 0.455 37 Q N 2.710 122.530 119.800 0.033 0.000 2.274 37 Q HA 0.428 4.769 4.340 0.000 0.000 0.260 37 Q C -1.453 174.446 176.000 -0.168 0.000 0.974 37 Q CA -0.866 54.759 55.803 -0.297 0.000 0.876 37 Q CB 1.913 30.438 28.738 -0.355 0.000 1.297 37 Q HN 0.829 nan 8.270 nan 0.000 0.446 38 Q N 3.951 123.612 119.800 -0.232 0.000 2.350 38 Q HA 0.335 4.675 4.340 0.000 0.000 0.255 38 Q C -1.236 174.687 176.000 -0.128 0.000 0.951 38 Q CA -0.496 55.243 55.803 -0.107 0.000 0.751 38 Q CB 1.286 30.024 28.738 0.000 0.000 1.296 38 Q HN 0.616 nan 8.270 nan 0.000 0.453 39 R N 1.138 121.579 120.500 -0.099 0.000 2.583 39 R HA 0.343 4.683 4.340 0.000 0.000 0.268 39 R C -0.196 176.076 176.300 -0.047 0.000 1.101 39 R CA -0.492 55.566 56.100 -0.071 0.000 1.180 39 R CB 0.629 30.899 30.300 -0.051 0.000 1.128 39 R HN 0.540 nan 8.270 nan 0.000 0.568 40 T N 3.000 117.533 114.554 -0.034 0.000 2.866 40 T HA -0.045 4.305 4.350 0.000 0.000 0.293 40 T C 0.830 175.514 174.700 -0.026 0.000 1.005 40 T CA 0.286 62.372 62.100 -0.023 0.000 1.162 40 T CB -0.050 68.808 68.868 -0.018 0.000 0.968 40 T HN 0.630 nan 8.240 nan 0.000 0.530 41 N N -0.136 118.549 118.700 -0.024 0.000 2.955 41 N HA -0.147 4.593 4.740 0.000 0.000 0.230 41 N C 0.634 176.124 175.510 -0.034 0.000 0.891 41 N CA 1.609 54.642 53.050 -0.027 0.000 1.002 41 N CB -1.244 37.229 38.487 -0.024 0.000 1.063 41 N HN 0.800 nan 8.380 nan 0.000 0.601 42 G N -0.328 108.449 108.800 -0.038 0.000 2.535 42 G HA2 0.600 4.561 3.960 0.000 0.000 0.303 42 G HA3 0.600 4.561 3.960 0.000 0.000 0.303 42 G C 0.137 175.005 174.900 -0.052 0.000 1.237 42 G CA 0.452 45.527 45.100 -0.042 0.000 0.986 42 G HN 0.291 nan 8.290 nan 0.000 0.494 43 S N -0.491 115.177 115.700 -0.054 0.000 2.722 43 S HA 0.681 5.151 4.470 0.000 0.000 0.292 43 S C -2.838 171.723 174.600 -0.066 0.000 1.135 43 S CA -1.267 56.890 58.200 -0.071 0.000 1.003 43 S CB 1.643 64.805 63.200 -0.062 0.000 1.067 43 S HN 0.342 nan 8.310 nan 0.000 0.546 44 P HA 0.358 nan 4.420 nan 0.000 0.266 44 P C -0.785 176.548 177.300 0.054 0.000 1.195 44 P CA -0.114 62.959 63.100 -0.044 0.000 0.768 44 P CB 0.301 31.890 31.700 -0.185 0.000 0.838 45 R N 2.787 123.346 120.500 0.098 0.000 2.480 45 R HA 0.454 4.794 4.340 0.000 0.000 0.306 45 R C -1.261 175.086 176.300 0.079 0.000 0.958 45 R CA -0.938 55.200 56.100 0.065 0.000 0.861 45 R CB 0.447 30.731 30.300 -0.026 0.000 1.171 45 R HN 0.303 nan 8.270 nan 0.000 0.445 46 L N 6.056 127.293 121.223 0.023 0.000 2.500 46 L HA 0.165 4.505 4.340 0.000 0.000 0.272 46 L C -0.205 176.550 176.870 -0.192 0.000 1.149 46 L CA 0.664 55.374 54.840 -0.217 0.000 0.897 46 L CB 0.291 42.230 42.059 -0.200 0.000 1.178 46 L HN 0.905 nan 8.230 nan 0.000 0.473 47 L N 5.262 126.360 121.223 -0.209 0.000 2.189 47 L HA 0.224 4.564 4.340 0.000 0.000 0.199 47 L C 0.207 177.022 176.870 -0.091 0.000 1.074 47 L CA 0.351 55.078 54.840 -0.188 0.000 0.783 47 L CB 0.078 42.012 42.059 -0.207 0.000 0.955 47 L HN 0.476 nan 8.230 nan 0.000 0.460 48 I N 0.265 120.825 120.570 -0.017 0.000 2.686 48 I HA 0.246 4.416 4.170 0.000 0.000 0.295 48 I C -0.694 175.458 176.117 0.058 0.000 1.114 48 I CA -0.515 60.830 61.300 0.075 0.000 1.038 48 I CB 2.102 40.219 38.000 0.195 0.000 1.238 48 I HN 0.147 nan 8.210 nan 0.000 0.420 49 K N 3.641 124.089 120.400 0.081 0.000 2.328 49 K HA 0.569 4.889 4.320 0.000 0.000 0.246 49 K C -1.048 175.702 176.600 0.251 0.000 0.955 49 K CA -0.679 55.658 56.287 0.083 0.000 0.817 49 K CB 1.437 33.891 32.500 -0.077 0.000 1.208 49 K HN 0.413 nan 8.250 nan 0.000 0.432 50 Y N 0.864 121.411 120.300 0.410 0.000 3.037 50 Y HA -0.339 4.211 4.550 0.000 0.000 0.204 50 Y C 1.121 177.100 175.900 0.131 0.000 1.275 50 Y CA 0.872 59.066 58.100 0.156 0.000 1.066 50 Y CB -2.276 36.265 38.460 0.135 0.000 1.305 50 Y HN 1.047 nan 8.280 nan 0.000 0.499 51 A N -1.364 121.561 122.820 0.176 0.000 4.488 51 A HA -0.420 3.900 4.320 0.000 0.000 0.251 51 A C 1.696 179.467 177.584 0.311 0.000 0.621 51 A CA 2.878 55.101 52.037 0.310 0.000 1.120 51 A CB -1.964 17.292 19.000 0.425 0.000 1.151 51 A HN 1.710 nan 8.150 nan 0.000 0.664 52 S N -2.009 113.840 115.700 0.249 0.000 2.760 52 S HA 0.325 4.795 4.470 0.000 0.000 0.263 52 S C -0.220 174.474 174.600 0.156 0.000 1.007 52 S CA 0.445 58.757 58.200 0.187 0.000 1.358 52 S CB -0.004 63.288 63.200 0.154 0.000 1.228 52 S HN 0.598 nan 8.310 nan 0.000 0.684 53 E N 2.594 122.903 120.200 0.182 0.000 2.259 53 E HA 0.417 4.767 4.350 0.000 0.000 0.281 53 E C -0.647 176.024 176.600 0.119 0.000 1.037 53 E CA -0.207 56.282 56.400 0.148 0.000 0.854 53 E CB 0.987 30.801 29.700 0.189 0.000 1.051 53 E HN 0.279 nan 8.360 nan 0.000 0.409 54 S N 3.323 119.077 115.700 0.090 0.000 2.564 54 S HA 0.162 4.632 4.470 0.000 0.000 0.278 54 S C 0.375 175.007 174.600 0.053 0.000 1.333 54 S CA -0.522 57.721 58.200 0.073 0.000 1.048 54 S CB 0.451 63.691 63.200 0.068 0.000 0.900 54 S HN 0.332 nan 8.310 nan 0.000 0.505 55 I N 2.168 122.757 120.570 0.033 0.000 2.783 55 I HA 0.286 4.456 4.170 0.000 0.000 0.312 55 I C 0.919 177.046 176.117 0.016 0.000 0.988 55 I CA -0.616 60.691 61.300 0.012 0.000 1.182 55 I CB 1.388 39.375 38.000 -0.022 0.000 1.368 55 I HN 0.695 nan 8.210 nan 0.000 0.511 56 S N 1.336 117.043 115.700 0.012 0.000 2.537 56 S HA 0.568 5.038 4.470 0.000 0.000 0.275 56 S C 0.713 175.319 174.600 0.011 0.000 1.272 56 S CA 0.224 58.433 58.200 0.016 0.000 1.050 56 S CB 1.219 64.427 63.200 0.015 0.000 0.961 56 S HN 1.278 nan 8.310 nan 0.000 0.496 57 G N 1.934 110.745 108.800 0.018 0.000 2.144 57 G HA2 -0.149 3.811 3.960 0.000 0.000 0.218 57 G HA3 -0.149 3.811 3.960 0.000 0.000 0.218 57 G C -0.208 174.705 174.900 0.022 0.000 0.988 57 G CA -0.043 45.067 45.100 0.017 0.000 0.659 57 G HN 0.699 nan 8.290 nan 0.000 0.522 58 I N 1.079 121.670 120.570 0.034 0.000 2.406 58 I HA 0.369 4.540 4.170 0.000 0.000 0.290 58 I C -1.832 174.368 176.117 0.138 0.000 0.999 58 I CA -2.872 58.461 61.300 0.056 0.000 1.124 58 I CB 0.933 38.935 38.000 0.003 0.000 1.289 58 I HN -0.164 nan 8.210 nan 0.000 0.441 59 P HA 0.000 nan 4.420 nan 0.000 0.264 59 P C 0.847 178.272 177.300 0.208 0.000 1.179 59 P CA 0.161 63.384 63.100 0.205 0.000 0.763 59 P CB 0.456 32.303 31.700 0.246 0.000 0.806 60 S N 2.033 117.795 115.700 0.104 0.000 2.660 60 S HA -0.052 4.418 4.470 0.000 0.000 0.228 60 S C 1.247 175.864 174.600 0.027 0.000 0.966 60 S CA 0.289 58.532 58.200 0.072 0.000 0.940 60 S CB -0.489 62.733 63.200 0.038 0.000 0.773 60 S HN 0.373 nan 8.310 nan 0.000 0.535 61 R N -0.419 120.070 120.500 -0.019 0.000 2.275 61 R HA 0.243 4.583 4.340 0.000 0.000 0.199 61 R C -0.613 175.509 176.300 -0.297 0.000 0.989 61 R CA 0.319 56.303 56.100 -0.193 0.000 1.016 61 R CB -0.026 30.084 30.300 -0.316 0.000 0.918 61 R HN 0.413 nan 8.270 nan 0.000 0.473 62 F N 0.743 120.691 119.950 -0.003 0.000 2.410 62 F HA 0.230 4.757 4.527 0.000 0.000 0.349 62 F C 0.655 176.444 175.800 -0.018 0.000 1.117 62 F CA -0.437 57.557 58.000 -0.009 0.000 1.104 62 F CB 1.546 40.559 39.000 0.022 0.000 1.122 62 F HN -0.135 nan 8.300 nan 0.000 0.483 63 S N 1.748 117.525 115.700 0.128 0.000 2.651 63 S HA 0.954 5.424 4.470 0.000 0.000 0.279 63 S C -0.766 173.852 174.600 0.030 0.000 1.148 63 S CA -0.748 57.494 58.200 0.070 0.000 0.837 63 S CB 1.891 65.104 63.200 0.022 0.000 1.138 63 S HN 0.931 nan 8.310 nan 0.000 0.478 64 G N 0.205 109.039 108.800 0.057 0.000 2.662 64 G HA2 0.638 4.598 3.960 0.000 0.000 0.302 64 G HA3 0.638 4.598 3.960 0.000 0.000 0.302 64 G C -1.253 173.719 174.900 0.120 0.000 1.389 64 G CA -0.592 44.555 45.100 0.078 0.000 0.998 64 G HN 0.789 nan 8.290 nan 0.000 0.502 65 S N -0.969 114.812 115.700 0.136 0.000 2.599 65 S HA 0.991 5.461 4.470 0.000 0.000 0.287 65 S C 0.204 174.898 174.600 0.157 0.000 1.105 65 S CA 0.199 58.468 58.200 0.115 0.000 0.899 65 S CB 2.009 65.235 63.200 0.044 0.000 1.100 65 S HN 2.132 nan 8.310 nan 0.000 0.482 66 G N 0.815 109.644 108.800 0.048 0.000 2.355 66 G HA2 0.413 4.373 3.960 0.000 0.000 0.619 66 G HA3 0.413 4.373 3.960 0.000 0.000 0.619 66 G C -1.095 173.666 174.900 -0.231 0.000 1.337 66 G CA -0.204 44.794 45.100 -0.170 0.000 0.993 66 G HN 1.797 nan 8.290 nan 0.000 0.599 67 S N -1.462 113.875 115.700 -0.605 0.000 2.714 67 S HA 0.786 5.256 4.470 0.000 0.000 0.297 67 S C 0.810 175.192 174.600 -0.364 0.000 0.993 67 S CA 0.727 58.737 58.200 -0.315 0.000 0.844 67 S CB 1.079 64.239 63.200 -0.067 0.000 1.043 67 S HN 3.199 nan 8.310 nan 0.000 0.457 68 G N 2.047 110.775 108.800 -0.120 0.000 4.257 68 G HA2 -0.205 3.756 3.960 0.000 0.000 0.270 68 G HA3 -0.205 3.756 3.960 0.000 0.000 0.270 68 G C 0.832 175.744 174.900 0.020 0.000 1.717 68 G CA 1.213 46.286 45.100 -0.044 0.000 1.170 68 G HN 2.357 nan 8.290 nan 0.000 0.642 69 T N -2.331 112.158 114.554 -0.108 0.000 3.009 69 T HA 0.453 4.804 4.350 0.000 0.000 0.267 69 T C -0.168 174.532 174.700 -0.000 0.000 0.942 69 T CA 1.138 63.277 62.100 0.066 0.000 0.883 69 T CB 0.963 69.861 68.868 0.050 0.000 1.192 69 T HN 0.396 nan 8.240 nan 0.000 0.524 70 D N 0.960 121.149 120.400 -0.351 0.000 2.308 70 D HA 0.668 5.308 4.640 0.000 0.000 0.242 70 D C -1.352 174.619 176.300 -0.548 0.000 1.059 70 D CA -0.201 53.657 54.000 -0.237 0.000 0.830 70 D CB 1.060 41.778 40.800 -0.137 0.000 1.161 70 D HN 0.244 nan 8.370 nan 0.000 0.494 71 F N 0.345 120.390 119.950 0.159 0.000 2.588 71 F HA 0.548 5.075 4.527 0.000 0.000 0.310 71 F C 0.167 176.161 175.800 0.324 0.000 1.082 71 F CA -0.782 57.368 58.000 0.251 0.000 0.929 71 F CB 2.278 41.469 39.000 0.318 0.000 1.254 71 F HN -0.048 nan 8.300 nan 0.000 0.455 72 T N 3.250 118.043 114.554 0.399 0.000 2.881 72 T HA 0.529 4.879 4.350 0.000 0.000 0.290 72 T C -1.531 173.111 174.700 -0.097 0.000 1.000 72 T CA -0.462 61.729 62.100 0.151 0.000 0.978 72 T CB 1.707 70.600 68.868 0.041 0.000 0.997 72 T HN 0.457 nan 8.240 nan 0.000 0.443 73 L N 3.049 123.989 121.223 -0.472 0.000 2.280 73 L HA 0.725 5.065 4.340 0.000 0.000 0.287 73 L C -0.424 176.273 176.870 -0.288 0.000 1.023 73 L CA 0.139 54.557 54.840 -0.703 0.000 0.819 73 L CB 0.976 42.150 42.059 -1.475 0.000 1.212 73 L HN 0.577 nan 8.230 nan 0.000 0.420 74 S N 5.474 121.058 115.700 -0.193 0.000 2.578 74 S HA 0.758 5.228 4.470 0.000 0.000 0.301 74 S C -0.538 173.937 174.600 -0.208 0.000 1.091 74 S CA -0.490 57.583 58.200 -0.212 0.000 1.032 74 S CB 1.397 64.494 63.200 -0.172 0.000 1.064 74 S HN 0.543 nan 8.310 nan 0.000 0.508 75 I N 2.555 122.938 120.570 -0.312 0.000 2.478 75 I HA 0.342 4.512 4.170 0.000 0.000 0.287 75 I C -0.928 174.997 176.117 -0.319 0.000 1.042 75 I CA -0.722 60.321 61.300 -0.430 0.000 1.067 75 I CB 2.005 39.708 38.000 -0.495 0.000 1.233 75 I HN 0.454 nan 8.210 nan 0.000 0.431 76 N N 2.900 121.432 118.700 -0.281 0.000 2.479 76 N HA 0.255 4.995 4.740 0.000 0.000 0.285 76 N C 0.006 175.408 175.510 -0.181 0.000 1.075 76 N CA 0.130 53.064 53.050 -0.193 0.000 0.967 76 N CB 1.268 39.669 38.487 -0.143 0.000 1.137 76 N HN 0.602 nan 8.380 nan 0.000 0.472 77 S N 0.618 116.234 115.700 -0.139 0.000 3.386 77 S HA -0.146 4.324 4.470 0.000 0.000 0.403 77 S C -0.158 174.367 174.600 -0.126 0.000 0.893 77 S CA -0.362 57.771 58.200 -0.113 0.000 1.336 77 S CB -1.027 62.119 63.200 -0.090 0.000 0.925 77 S HN 0.360 nan 8.310 nan 0.000 0.589 78 V N 4.171 124.006 119.914 -0.131 0.000 2.901 78 V HA 0.298 4.418 4.120 0.000 0.000 0.307 78 V C 0.735 176.787 176.094 -0.069 0.000 1.084 78 V CA 1.162 63.393 62.300 -0.115 0.000 1.184 78 V CB 0.760 32.522 31.823 -0.101 0.000 0.941 78 V HN 0.819 nan 8.190 nan 0.000 0.493 79 E N 2.009 122.185 120.200 -0.040 0.000 2.446 79 E HA 0.450 4.800 4.350 0.000 0.000 0.276 79 E C 0.422 177.026 176.600 0.007 0.000 0.969 79 E CA -0.581 55.806 56.400 -0.021 0.000 0.800 79 E CB 1.422 31.109 29.700 -0.022 0.000 1.341 79 E HN 0.224 nan 8.360 nan 0.000 0.460 80 S N 0.352 116.047 115.700 -0.007 0.000 2.380 80 S HA -0.296 4.174 4.470 0.000 0.000 0.229 80 S C 1.545 176.159 174.600 0.023 0.000 1.043 80 S CA 2.189 60.385 58.200 -0.006 0.000 1.038 80 S CB -0.572 62.609 63.200 -0.031 0.000 0.872 80 S HN 0.727 nan 8.310 nan 0.000 0.456 81 E N 0.915 121.138 120.200 0.038 0.000 2.409 81 E HA -0.156 4.194 4.350 0.000 0.000 0.198 81 E C 0.451 177.126 176.600 0.124 0.000 1.024 81 E CA 1.134 57.571 56.400 0.062 0.000 0.861 81 E CB -0.150 29.589 29.700 0.065 0.000 0.788 81 E HN 0.383 nan 8.360 nan 0.000 0.521 82 D N 0.797 121.291 120.400 0.156 0.000 2.340 82 D HA 0.107 4.747 4.640 0.000 0.000 0.220 82 D C 0.425 176.901 176.300 0.293 0.000 1.039 82 D CA 0.139 54.311 54.000 0.286 0.000 0.866 82 D CB 0.194 41.138 40.800 0.240 0.000 0.913 82 D HN 0.304 nan 8.370 nan 0.000 0.523 83 I N 1.559 122.227 120.570 0.163 0.000 2.505 83 I HA 0.211 4.381 4.170 0.000 0.000 0.287 83 I C 0.607 176.786 176.117 0.103 0.000 1.104 83 I CA 0.108 61.491 61.300 0.140 0.000 1.387 83 I CB 0.306 38.337 38.000 0.051 0.000 1.404 83 I HN -0.068 nan 8.210 nan 0.000 0.528 84 A N 6.132 129.032 122.820 0.133 0.000 2.526 84 A HA 0.430 4.750 4.320 0.000 0.000 0.306 84 A C -1.417 176.122 177.584 -0.075 0.000 1.088 84 A CA -0.809 51.203 52.037 -0.041 0.000 0.600 84 A CB 0.910 19.777 19.000 -0.220 0.000 1.423 84 A HN 0.632 nan 8.150 nan 0.000 0.582 85 N N -0.397 118.149 118.700 -0.258 0.000 2.400 85 N HA 0.609 5.349 4.740 0.000 0.000 0.288 85 N C -1.966 173.207 175.510 -0.562 0.000 1.024 85 N CA -0.098 52.782 53.050 -0.284 0.000 0.894 85 N CB 1.188 39.546 38.487 -0.215 0.000 1.173 85 N HN 0.471 nan 8.380 nan 0.000 0.487 86 Y N 1.779 121.807 120.300 -0.454 0.000 2.352 86 Y HA 0.383 4.933 4.550 0.000 0.000 0.339 86 Y C -0.745 174.954 175.900 -0.335 0.000 0.992 86 Y CA -0.518 57.379 58.100 -0.339 0.000 1.100 86 Y CB 0.851 38.951 38.460 -0.599 0.000 1.192 86 Y HN 0.427 nan 8.280 nan 0.000 0.458 87 Y N 1.454 121.902 120.300 0.246 0.000 2.485 87 Y HA 0.606 5.156 4.550 0.000 0.000 0.345 87 Y C -0.033 175.936 175.900 0.115 0.000 0.998 87 Y CA -1.248 56.948 58.100 0.161 0.000 1.059 87 Y CB 1.593 40.071 38.460 0.030 0.000 1.234 87 Y HN 0.725 nan 8.280 nan 0.000 0.461 88 c N 1.286 119.864 118.600 -0.037 0.000 2.470 88 c HA 0.841 5.411 4.570 0.000 0.000 0.341 88 c C -0.809 173.207 174.090 -0.123 0.000 1.190 88 c CA -0.706 55.293 56.329 -0.549 0.000 1.904 88 c CB 1.553 43.325 42.510 -1.230 0.000 2.354 88 c HN 0.852 nan 8.230 nan 0.000 0.509 89 Q N 1.411 121.048 119.800 -0.271 0.000 2.340 89 Q HA 0.495 4.835 4.340 0.000 0.000 0.276 89 Q C -1.724 173.957 176.000 -0.532 0.000 1.048 89 Q CA -0.009 55.569 55.803 -0.374 0.000 0.832 89 Q CB 2.496 31.040 28.738 -0.323 0.000 1.373 89 Q HN 1.007 nan 8.270 nan 0.000 0.409 90 Q N 0.569 120.038 119.800 -0.553 0.000 2.306 90 Q HA 0.621 4.961 4.340 0.000 0.000 0.265 90 Q C -0.696 174.934 176.000 -0.617 0.000 1.022 90 Q CA -0.439 55.023 55.803 -0.568 0.000 0.853 90 Q CB 1.921 30.414 28.738 -0.408 0.000 1.327 90 Q HN 0.521 nan 8.270 nan 0.000 0.449 91 S N 0.494 115.838 115.700 -0.594 0.000 2.855 91 S HA 0.180 4.650 4.470 0.000 0.000 0.249 91 S C 0.390 174.897 174.600 -0.155 0.000 1.033 91 S CA -0.143 57.667 58.200 -0.649 0.000 1.038 91 S CB -0.251 62.503 63.200 -0.742 0.000 0.960 91 S HN 0.684 nan 8.310 nan 0.000 0.548 92 N N 2.163 120.796 118.700 -0.112 0.000 2.135 92 N HA 0.061 4.801 4.740 0.000 0.000 0.186 92 N C 0.382 175.946 175.510 0.090 0.000 1.027 92 N CA 1.028 54.080 53.050 0.004 0.000 0.849 92 N CB 0.190 38.669 38.487 -0.013 0.000 1.002 92 N HN 0.424 nan 8.380 nan 0.000 0.425 93 R N -1.626 118.934 120.500 0.100 0.000 2.795 93 R HA 0.225 4.565 4.340 0.000 0.000 0.275 93 R C -1.616 174.813 176.300 0.216 0.000 0.981 93 R CA -0.874 55.323 56.100 0.160 0.000 0.917 93 R CB 1.173 31.537 30.300 0.107 0.000 1.202 93 R HN 0.128 nan 8.270 nan 0.000 0.469 94 W N 5.258 126.606 121.300 0.080 0.000 2.266 94 W HA 0.262 4.922 4.660 0.000 0.000 0.317 94 W C -1.668 174.853 176.519 0.003 0.000 1.310 94 W CA -0.823 56.535 57.345 0.021 0.000 1.207 94 W CB 0.676 30.110 29.460 -0.043 0.000 1.199 94 W HN 0.392 nan 8.180 nan 0.000 0.544 95 P HA 0.262 nan 4.420 nan 0.000 0.278 95 P C -0.762 176.257 177.300 -0.468 0.000 1.258 95 P CA -0.336 61.965 63.100 -1.332 0.000 0.811 95 P CB 0.914 31.728 31.700 -1.477 0.000 1.063 96 F N 0.254 119.827 119.950 -0.628 0.000 2.490 96 F HA 0.247 4.774 4.527 0.000 0.000 0.336 96 F C 1.423 176.930 175.800 -0.488 0.000 1.178 96 F CA 0.210 57.930 58.000 -0.466 0.000 1.301 96 F CB 1.037 39.777 39.000 -0.434 0.000 1.175 96 F HN 0.390 nan 8.300 nan 0.000 0.593 97 T N -1.035 113.317 114.554 -0.337 0.000 2.792 97 T HA 0.622 4.972 4.350 0.000 0.000 0.303 97 T C -1.233 173.166 174.700 -0.502 0.000 1.310 97 T CA -0.911 60.988 62.100 -0.334 0.000 1.007 97 T CB 1.962 70.727 68.868 -0.172 0.000 1.335 97 T HN 0.271 nan 8.240 nan 0.000 0.504 98 F N -0.290 119.585 119.950 -0.123 0.000 2.577 98 F HA 0.749 5.276 4.527 0.000 0.000 0.318 98 F C 1.026 176.793 175.800 -0.055 0.000 1.065 98 F CA -0.606 57.324 58.000 -0.117 0.000 0.929 98 F CB 2.066 40.967 39.000 -0.165 0.000 1.237 98 F HN 1.063 nan 8.300 nan 0.000 0.468 99 G N -0.194 108.731 108.800 0.207 0.000 2.562 99 G HA2 0.358 4.318 3.960 0.000 0.000 0.275 99 G HA3 0.358 4.318 3.960 0.000 0.000 0.275 99 G C 0.692 175.733 174.900 0.235 0.000 1.196 99 G CA -0.051 45.134 45.100 0.141 0.000 0.908 99 G HN 0.767 nan 8.290 nan 0.000 0.524 100 S N -0.642 115.151 115.700 0.155 0.000 2.447 100 S HA 0.312 4.782 4.470 0.000 0.000 0.233 100 S C 1.335 176.021 174.600 0.144 0.000 1.006 100 S CA 0.746 59.040 58.200 0.156 0.000 0.957 100 S CB -0.627 62.628 63.200 0.092 0.000 0.773 100 S HN 2.432 nan 8.310 nan 0.000 0.507 101 G N -0.804 108.002 108.800 0.009 0.000 2.675 101 G HA2 0.131 4.091 3.960 0.000 0.000 0.686 101 G HA3 0.131 4.091 3.960 0.000 0.000 0.686 101 G C -0.722 174.073 174.900 -0.176 0.000 1.215 101 G CA -0.549 44.320 45.100 -0.385 0.000 0.777 101 G HN 0.522 nan 8.290 nan 0.000 0.638 102 T N 1.249 115.690 114.554 -0.189 0.000 2.879 102 T HA 0.558 4.908 4.350 0.000 0.000 0.290 102 T C -0.105 174.602 174.700 0.013 0.000 0.993 102 T CA -0.600 61.497 62.100 -0.005 0.000 0.975 102 T CB 1.758 70.711 68.868 0.142 0.000 0.981 102 T HN 0.753 nan 8.240 nan 0.000 0.439 103 K N 3.064 123.509 120.400 0.076 0.000 2.227 103 K HA 0.543 4.863 4.320 0.000 0.000 0.280 103 K C -0.828 175.904 176.600 0.220 0.000 1.041 103 K CA -0.894 55.462 56.287 0.115 0.000 0.905 103 K CB 0.378 32.926 32.500 0.080 0.000 1.068 103 K HN 0.378 nan 8.250 nan 0.000 0.470 104 L N 3.358 124.755 121.223 0.291 0.000 2.312 104 L HA 0.469 4.809 4.340 0.000 0.000 0.281 104 L C -0.796 176.198 176.870 0.206 0.000 1.070 104 L CA 0.331 55.363 54.840 0.321 0.000 0.805 104 L CB 0.979 43.305 42.059 0.446 0.000 1.174 104 L HN 0.841 nan 8.230 nan 0.000 0.434 105 E N 5.232 125.531 120.200 0.165 0.000 2.260 105 E HA 0.405 4.755 4.350 0.000 0.000 0.266 105 E C -1.531 175.143 176.600 0.123 0.000 0.887 105 E CA -0.529 55.960 56.400 0.149 0.000 0.777 105 E CB 1.185 30.982 29.700 0.163 0.000 1.205 105 E HN 0.656 nan 8.360 nan 0.000 0.414 106 I N 3.733 124.367 120.570 0.107 0.000 2.385 106 I HA 0.302 4.472 4.170 0.000 0.000 0.294 106 I C -0.026 176.144 176.117 0.089 0.000 0.988 106 I CA -0.749 60.589 61.300 0.063 0.000 1.265 106 I CB 1.402 39.406 38.000 0.007 0.000 1.388 106 I HN 0.292 nan 8.210 nan 0.000 0.480 107 K N 7.045 127.487 120.400 0.071 0.000 2.292 107 K HA 0.373 4.693 4.320 0.000 0.000 0.270 107 K C -0.321 176.240 176.600 -0.065 0.000 1.062 107 K CA -0.627 55.728 56.287 0.114 0.000 0.916 107 K CB 1.133 33.730 32.500 0.162 0.000 1.166 107 K HN 0.598 nan 8.250 nan 0.000 0.458 108 R N 1.013 121.288 120.500 -0.375 0.000 2.719 108 R HA 0.681 5.021 4.340 0.000 0.000 0.233 108 R C -0.340 175.808 176.300 -0.253 0.000 1.257 108 R CA -0.940 54.941 56.100 -0.364 0.000 1.109 108 R CB 0.463 30.477 30.300 -0.475 0.000 1.447 108 R HN 0.365 nan 8.270 nan 0.000 0.537 109 A N 0.888 123.628 122.820 -0.133 0.000 2.407 109 A HA 0.163 4.483 4.320 0.000 0.000 0.248 109 A C -0.488 177.152 177.584 0.094 0.000 1.082 109 A CA -0.553 51.489 52.037 0.008 0.000 0.785 109 A CB 0.016 19.020 19.000 0.008 0.000 1.020 109 A HN 0.736 nan 8.150 nan 0.000 0.489 110 D N 0.294 120.829 120.400 0.225 0.000 2.419 110 D HA 0.388 5.028 4.640 0.000 0.000 0.236 110 D C 0.067 176.499 176.300 0.221 0.000 1.165 110 D CA 1.479 55.679 54.000 0.333 0.000 0.882 110 D CB 0.860 41.818 40.800 0.263 0.000 1.201 110 D HN 0.728 nan 8.370 nan 0.000 0.443 111 A N 0.903 123.872 122.820 0.248 0.000 2.442 111 A HA 0.592 4.912 4.320 0.000 0.000 0.284 111 A C -0.287 177.313 177.584 0.026 0.000 1.058 111 A CA -0.663 51.451 52.037 0.129 0.000 0.738 111 A CB 1.225 20.301 19.000 0.126 0.000 1.242 111 A HN 0.551 nan 8.150 nan 0.000 0.421 112 A N 4.272 127.070 122.820 -0.037 0.000 2.445 112 A HA 0.641 4.961 4.320 0.000 0.000 0.242 112 A C -2.061 175.485 177.584 -0.063 0.000 1.075 112 A CA -0.874 51.071 52.037 -0.155 0.000 0.777 112 A CB -0.369 18.598 19.000 -0.056 0.000 1.013 112 A HN 0.601 nan 8.150 nan 0.000 0.493 113 P HA 0.207 nan 4.420 nan 0.000 0.278 113 P C -0.445 176.905 177.300 0.084 0.000 1.238 113 P CA -0.039 63.128 63.100 0.111 0.000 0.794 113 P CB 0.806 32.589 31.700 0.138 0.000 0.955 114 T N 1.975 116.602 114.554 0.121 0.000 2.771 114 T HA 0.330 4.680 4.350 0.000 0.000 0.291 114 T C 0.181 174.958 174.700 0.129 0.000 0.954 114 T CA -0.193 61.966 62.100 0.099 0.000 1.045 114 T CB 0.358 69.285 68.868 0.097 0.000 0.917 114 T HN 0.109 nan 8.240 nan 0.000 0.484 115 V N 2.817 122.788 119.914 0.095 0.000 2.769 115 V HA 0.753 4.873 4.120 0.000 0.000 0.312 115 V C -0.114 176.037 176.094 0.096 0.000 1.058 115 V CA -0.794 61.568 62.300 0.103 0.000 0.952 115 V CB 2.214 34.057 31.823 0.034 0.000 1.019 115 V HN 0.924 nan 8.190 nan 0.000 0.445 116 S N 3.126 118.907 115.700 0.135 0.000 2.649 116 S HA 0.559 5.029 4.470 0.000 0.000 0.274 116 S C -0.841 173.760 174.600 0.001 0.000 1.176 116 S CA -0.312 57.914 58.200 0.045 0.000 0.988 116 S CB 1.606 64.954 63.200 0.246 0.000 1.071 116 S HN 0.721 nan 8.310 nan 0.000 0.478 117 I N 3.208 123.656 120.570 -0.203 0.000 2.392 117 I HA 0.667 4.837 4.170 0.000 0.000 0.295 117 I C -1.756 174.098 176.117 -0.438 0.000 0.985 117 I CA -0.861 60.383 61.300 -0.093 0.000 1.221 117 I CB 0.619 38.649 38.000 0.050 0.000 1.366 117 I HN 0.516 nan 8.210 nan 0.000 0.467 118 F N 7.170 126.980 119.950 -0.234 0.000 2.518 118 F HA 0.541 5.068 4.527 0.000 0.000 0.323 118 F C -2.330 173.170 175.800 -0.500 0.000 1.129 118 F CA -2.490 55.302 58.000 -0.347 0.000 0.920 118 F CB 1.348 40.156 39.000 -0.320 0.000 1.160 118 F HN 0.267 nan 8.300 nan 0.000 0.440 119 P HA 0.204 nan 4.420 nan 0.000 0.279 119 P C -2.445 174.649 177.300 -0.343 0.000 1.239 119 P CA -1.223 61.423 63.100 -0.756 0.000 0.789 119 P CB 0.084 31.289 31.700 -0.826 0.000 0.933 120 P HA -0.056 nan 4.420 nan 0.000 0.264 120 P C -0.135 177.063 177.300 -0.169 0.000 1.179 120 P CA 0.360 63.269 63.100 -0.317 0.000 0.763 120 P CB 0.226 31.610 31.700 -0.527 0.000 0.806 121 S N 0.933 116.559 115.700 -0.123 0.000 2.585 121 S HA 0.089 4.559 4.470 0.000 0.000 0.273 121 S C 1.614 176.191 174.600 -0.039 0.000 1.339 121 S CA 0.039 58.201 58.200 -0.064 0.000 1.028 121 S CB 0.356 63.522 63.200 -0.056 0.000 0.906 121 S HN 0.560 nan 8.310 nan 0.000 0.528 122 S N 1.749 117.443 115.700 -0.010 0.000 2.356 122 S HA -0.203 4.267 4.470 0.000 0.000 0.223 122 S C 1.405 176.003 174.600 -0.002 0.000 1.032 122 S CA 1.289 59.494 58.200 0.008 0.000 1.005 122 S CB -1.011 62.199 63.200 0.017 0.000 0.867 122 S HN 0.810 nan 8.310 nan 0.000 0.449 123 E N 1.595 121.789 120.200 -0.010 0.000 2.130 123 E HA -0.207 4.143 4.350 0.000 0.000 0.196 123 E C 2.205 178.793 176.600 -0.021 0.000 0.998 123 E CA 1.593 57.985 56.400 -0.013 0.000 0.806 123 E CB -0.372 29.319 29.700 -0.016 0.000 0.738 123 E HN 0.837 nan 8.360 nan 0.000 0.459 124 Q N 0.516 120.294 119.800 -0.036 0.000 1.941 124 Q HA -0.140 4.200 4.340 0.000 0.000 0.201 124 Q C 2.176 178.153 176.000 -0.038 0.000 0.982 124 Q CA 1.222 56.995 55.803 -0.049 0.000 0.839 124 Q CB -0.238 28.449 28.738 -0.084 0.000 0.904 124 Q HN 0.286 nan 8.270 nan 0.000 0.427 125 L N 0.601 121.803 121.223 -0.034 0.000 2.064 125 L HA -0.282 4.058 4.340 0.000 0.000 0.216 125 L C 2.512 179.388 176.870 0.011 0.000 1.077 125 L CA 1.856 56.695 54.840 -0.001 0.000 0.766 125 L CB -0.886 41.198 42.059 0.042 0.000 0.890 125 L HN 0.404 nan 8.230 nan 0.000 0.435 126 T N -0.943 113.616 114.554 0.008 0.000 2.848 126 T HA -0.160 4.190 4.350 0.000 0.000 0.269 126 T C 1.582 176.284 174.700 0.004 0.000 1.081 126 T CA 1.587 63.692 62.100 0.009 0.000 1.125 126 T CB -0.264 68.608 68.868 0.005 0.000 0.848 126 T HN 0.556 nan 8.240 nan 0.000 0.503 127 S N -0.412 115.286 115.700 -0.003 0.000 2.575 127 S HA 0.522 4.992 4.470 0.000 0.000 0.237 127 S C 1.502 176.099 174.600 -0.005 0.000 0.975 127 S CA 0.078 58.275 58.200 -0.005 0.000 0.960 127 S CB 0.453 63.646 63.200 -0.011 0.000 0.822 127 S HN 0.642 nan 8.310 nan 0.000 0.472 128 G N 0.068 108.868 108.800 0.000 0.000 2.157 128 G HA2 -0.061 3.899 3.960 0.000 0.000 0.248 128 G HA3 -0.061 3.899 3.960 0.000 0.000 0.248 128 G C 0.267 175.164 174.900 -0.006 0.000 0.979 128 G CA -0.340 44.762 45.100 0.003 0.000 0.650 128 G HN 1.111 nan 8.290 nan 0.000 0.529 129 G N -0.952 107.834 108.800 -0.024 0.000 2.473 129 G HA2 0.902 4.862 3.960 0.000 0.000 0.321 129 G HA3 0.902 4.862 3.960 0.000 0.000 0.321 129 G C -0.444 174.402 174.900 -0.090 0.000 1.200 129 G CA -0.093 44.977 45.100 -0.050 0.000 0.963 129 G HN 1.678 nan 8.290 nan 0.000 0.483 130 A N 0.665 123.402 122.820 -0.139 0.000 2.476 130 A HA 0.706 5.026 4.320 0.000 0.000 0.280 130 A C -0.473 176.920 177.584 -0.318 0.000 1.081 130 A CA -0.485 51.383 52.037 -0.283 0.000 0.753 130 A CB 1.211 20.032 19.000 -0.298 0.000 1.248 130 A HN 0.793 nan 8.150 nan 0.000 0.424 131 S N 1.214 116.710 115.700 -0.339 0.000 2.596 131 S HA 0.503 4.973 4.470 0.000 0.000 0.318 131 S C -0.351 174.037 174.600 -0.353 0.000 1.097 131 S CA -0.512 57.505 58.200 -0.306 0.000 1.080 131 S CB 1.505 64.578 63.200 -0.211 0.000 0.991 131 S HN 0.669 nan 8.310 nan 0.000 0.471 132 V N 4.282 123.959 119.914 -0.395 0.000 2.334 132 V HA 0.319 4.439 4.120 0.000 0.000 0.267 132 V C 0.086 176.058 176.094 -0.203 0.000 1.040 132 V CA -0.540 61.560 62.300 -0.334 0.000 0.866 132 V CB 0.669 32.242 31.823 -0.416 0.000 1.019 132 V HN 0.660 nan 8.190 nan 0.000 0.468 133 V N 4.142 124.000 119.914 -0.092 0.000 2.617 133 V HA 0.515 4.635 4.120 0.000 0.000 0.298 133 V C 0.052 176.190 176.094 0.073 0.000 1.048 133 V CA -0.374 61.881 62.300 -0.074 0.000 0.964 133 V CB 1.817 33.444 31.823 -0.326 0.000 1.004 133 V HN 0.977 nan 8.190 nan 0.000 0.466 134 c N 5.149 123.778 118.600 0.047 0.000 2.686 134 c HA 0.756 5.326 4.570 0.000 0.000 0.318 134 c C -1.504 172.627 174.090 0.067 0.000 1.160 134 c CA -0.621 55.758 56.329 0.084 0.000 1.396 134 c CB 0.899 43.504 42.510 0.159 0.000 1.924 134 c HN 0.655 nan 8.230 nan 0.000 0.471 135 F N 5.994 126.066 119.950 0.204 0.000 2.493 135 F HA 0.607 5.134 4.527 0.000 0.000 0.329 135 F C -0.214 175.667 175.800 0.135 0.000 1.126 135 F CA -1.361 56.724 58.000 0.142 0.000 0.937 135 F CB 1.633 40.719 39.000 0.143 0.000 1.146 135 F HN 0.230 nan 8.300 nan 0.000 0.442 136 L N 4.316 125.758 121.223 0.364 0.000 2.313 136 L HA 0.363 4.703 4.340 0.000 0.000 0.273 136 L C -0.336 176.806 176.870 0.453 0.000 1.028 136 L CA -0.210 54.833 54.840 0.338 0.000 0.871 136 L CB 0.251 42.447 42.059 0.229 0.000 1.242 136 L HN 0.599 nan 8.230 nan 0.000 0.434 137 N N 3.669 122.549 118.700 0.301 0.000 2.443 137 N HA 0.299 5.039 4.740 0.000 0.000 0.295 137 N C 0.070 175.655 175.510 0.126 0.000 1.076 137 N CA -0.681 52.459 53.050 0.151 0.000 0.919 137 N CB 0.980 39.511 38.487 0.073 0.000 1.176 137 N HN 0.415 nan 8.380 nan 0.000 0.487 138 N N 0.932 119.613 118.700 -0.032 0.000 2.727 138 N HA -0.182 4.558 4.740 0.000 0.000 0.249 138 N C -0.851 174.692 175.510 0.055 0.000 1.048 138 N CA 0.704 53.729 53.050 -0.041 0.000 0.714 138 N CB -1.191 37.296 38.487 -0.000 0.000 0.959 138 N HN 0.405 nan 8.380 nan 0.000 0.544 139 F N -0.574 119.458 119.950 0.137 0.000 2.375 139 F HA 0.761 5.288 4.527 0.000 0.000 0.317 139 F C 0.028 176.030 175.800 0.337 0.000 1.124 139 F CA -1.089 56.971 58.000 0.099 0.000 1.050 139 F CB 0.601 39.600 39.000 -0.002 0.000 1.314 139 F HN 0.054 nan 8.300 nan 0.000 0.511 140 Y N 0.577 121.173 120.300 0.494 0.000 2.365 140 Y HA 0.268 4.818 4.550 0.000 0.000 0.324 140 Y C -2.965 173.192 175.900 0.429 0.000 1.330 140 Y CA -2.072 56.289 58.100 0.434 0.000 1.271 140 Y CB 1.128 39.751 38.460 0.272 0.000 1.306 140 Y HN 0.568 nan 8.280 nan 0.000 0.451 141 P HA -0.010 nan 4.420 nan 0.000 0.272 141 P C -0.238 176.937 177.300 -0.209 0.000 1.243 141 P CA 0.257 62.922 63.100 -0.725 0.000 0.803 141 P CB 0.797 32.202 31.700 -0.492 0.000 0.974 142 K N -0.692 119.386 120.400 -0.537 0.000 2.439 142 K HA 0.014 4.334 4.320 0.000 0.000 0.197 142 K C 0.007 176.631 176.600 0.040 0.000 1.041 142 K CA 0.624 56.707 56.287 -0.341 0.000 0.970 142 K CB -0.319 31.467 32.500 -1.189 0.000 0.773 142 K HN 0.252 nan 8.250 nan 0.000 0.479 143 D N 1.903 122.222 120.400 -0.135 0.000 2.339 143 D HA 0.193 4.833 4.640 0.000 0.000 0.256 143 D C -0.577 175.606 176.300 -0.195 0.000 1.214 143 D CA 0.322 54.235 54.000 -0.145 0.000 0.877 143 D CB 1.016 41.698 40.800 -0.198 0.000 1.111 143 D HN 0.245 nan 8.370 nan 0.000 0.478 144 I N 1.993 122.496 120.570 -0.113 0.000 2.827 144 I HA 0.205 4.375 4.170 0.000 0.000 0.298 144 I C -1.476 174.608 176.117 -0.055 0.000 1.235 144 I CA -0.780 60.408 61.300 -0.187 0.000 1.021 144 I CB 2.123 39.824 38.000 -0.498 0.000 1.259 144 I HN 0.091 nan 8.210 nan 0.000 0.427 145 N N 5.795 124.453 118.700 -0.070 0.000 2.372 145 N HA 0.426 5.166 4.740 0.000 0.000 0.285 145 N C -1.417 174.064 175.510 -0.047 0.000 1.008 145 N CA -0.338 52.701 53.050 -0.019 0.000 0.880 145 N CB 2.952 41.425 38.487 -0.024 0.000 1.239 145 N HN 0.264 nan 8.380 nan 0.000 0.484 146 V N 1.897 121.793 119.914 -0.029 0.000 2.555 146 V HA 0.437 4.557 4.120 0.000 0.000 0.302 146 V C -0.534 175.497 176.094 -0.105 0.000 1.038 146 V CA -0.585 61.652 62.300 -0.105 0.000 0.887 146 V CB 1.785 33.539 31.823 -0.115 0.000 0.991 146 V HN 0.579 nan 8.190 nan 0.000 0.434 147 K N 5.307 125.586 120.400 -0.203 0.000 2.316 147 K HA 0.462 4.782 4.320 0.000 0.000 0.251 147 K C -1.953 174.483 176.600 -0.273 0.000 0.934 147 K CA -0.668 55.538 56.287 -0.134 0.000 0.802 147 K CB 1.707 34.166 32.500 -0.069 0.000 1.171 147 K HN 0.705 nan 8.250 nan 0.000 0.426 148 W N 3.312 124.632 121.300 0.032 0.000 2.475 148 W HA 0.417 5.077 4.660 0.000 0.000 0.317 148 W C -0.399 176.132 176.519 0.020 0.000 1.046 148 W CA -0.674 56.697 57.345 0.044 0.000 1.215 148 W CB 1.730 31.225 29.460 0.059 0.000 1.335 148 W HN 0.266 nan 8.180 nan 0.000 0.471 149 K N 4.335 124.900 120.400 0.276 0.000 2.397 149 K HA 0.556 4.876 4.320 0.000 0.000 0.253 149 K C -0.946 175.689 176.600 0.057 0.000 0.932 149 K CA -0.806 55.551 56.287 0.116 0.000 0.795 149 K CB 2.134 34.657 32.500 0.038 0.000 1.159 149 K HN 0.374 nan 8.250 nan 0.000 0.424 150 I N 3.299 123.819 120.570 -0.083 0.000 2.390 150 I HA 0.114 4.284 4.170 0.000 0.000 0.283 150 I C -0.640 175.292 176.117 -0.308 0.000 1.016 150 I CA -0.379 60.721 61.300 -0.334 0.000 1.151 150 I CB 1.183 38.879 38.000 -0.507 0.000 1.293 150 I HN 0.683 nan 8.210 nan 0.000 0.458 151 D N 5.722 125.953 120.400 -0.282 0.000 2.760 151 D HA -0.169 4.471 4.640 0.000 0.000 0.244 151 D C 1.112 177.352 176.300 -0.101 0.000 1.123 151 D CA 1.364 55.262 54.000 -0.170 0.000 0.719 151 D CB -0.777 39.952 40.800 -0.118 0.000 1.045 151 D HN 1.115 nan 8.370 nan 0.000 0.426 152 G N -0.998 107.753 108.800 -0.083 0.000 2.435 152 G HA2 -0.358 3.602 3.960 0.000 0.000 0.245 152 G HA3 -0.358 3.602 3.960 0.000 0.000 0.245 152 G C 0.530 175.407 174.900 -0.037 0.000 1.073 152 G CA 0.706 45.777 45.100 -0.050 0.000 0.638 152 G HN 0.630 nan 8.290 nan 0.000 0.521 153 S N 0.848 116.519 115.700 -0.047 0.000 2.554 153 S HA 0.507 4.978 4.470 0.000 0.000 0.278 153 S C 0.153 174.744 174.600 -0.014 0.000 1.242 153 S CA -0.304 57.879 58.200 -0.029 0.000 1.051 153 S CB 1.958 65.140 63.200 -0.031 0.000 0.986 153 S HN 0.579 nan 8.310 nan 0.000 0.502 154 E N 1.239 121.444 120.200 0.008 0.000 2.413 154 E HA 0.171 4.521 4.350 0.000 0.000 0.263 154 E C -0.079 176.550 176.600 0.047 0.000 1.015 154 E CA -0.202 56.221 56.400 0.038 0.000 0.916 154 E CB 0.511 30.233 29.700 0.037 0.000 0.947 154 E HN 0.334 nan 8.360 nan 0.000 0.440 155 R N 2.210 122.768 120.500 0.098 0.000 2.888 155 R HA 0.288 4.628 4.340 0.000 0.000 0.266 155 R C -0.435 175.943 176.300 0.130 0.000 1.020 155 R CA -0.088 56.068 56.100 0.093 0.000 0.963 155 R CB 1.384 31.737 30.300 0.089 0.000 1.197 155 R HN 0.767 nan 8.270 nan 0.000 0.481 156 Q N 0.285 120.135 119.800 0.083 0.000 1.958 156 Q HA 0.310 4.650 4.340 0.000 0.000 0.154 156 Q C -0.565 175.460 176.000 0.042 0.000 0.549 156 Q CA -0.580 55.275 55.803 0.087 0.000 0.824 156 Q CB 0.129 28.912 28.738 0.076 0.000 1.031 156 Q HN 0.525 nan 8.270 nan 0.000 0.312 157 N N 1.084 119.802 118.700 0.029 0.000 2.052 157 N HA 0.079 4.819 4.740 0.000 0.000 0.283 157 N C 0.717 176.217 175.510 -0.017 0.000 1.272 157 N CA 2.054 55.112 53.050 0.012 0.000 0.810 157 N CB 0.167 38.663 38.487 0.015 0.000 1.042 157 N HN 0.698 nan 8.380 nan 0.000 0.483 158 G N -0.446 108.340 108.800 -0.024 0.000 2.195 158 G HA2 -0.264 3.696 3.960 0.000 0.000 0.246 158 G HA3 -0.264 3.696 3.960 0.000 0.000 0.246 158 G C -0.071 174.773 174.900 -0.094 0.000 0.984 158 G CA 0.160 45.225 45.100 -0.059 0.000 0.633 158 G HN 0.541 nan 8.290 nan 0.000 0.525 159 V N 2.026 121.899 119.914 -0.068 0.000 2.498 159 V HA 0.640 4.760 4.120 0.000 0.000 0.279 159 V C 0.541 176.642 176.094 0.012 0.000 1.048 159 V CA -0.126 62.139 62.300 -0.058 0.000 0.967 159 V CB 1.479 33.321 31.823 0.032 0.000 0.988 159 V HN 0.318 nan 8.190 nan 0.000 0.473 160 L N 5.541 126.767 121.223 0.005 0.000 2.404 160 L HA 0.549 4.889 4.340 0.000 0.000 0.272 160 L C -0.330 176.537 176.870 -0.005 0.000 0.980 160 L CA -0.524 54.329 54.840 0.022 0.000 0.836 160 L CB 1.841 43.905 42.059 0.007 0.000 1.238 160 L HN 0.569 nan 8.230 nan 0.000 0.408 161 N N 1.262 119.935 118.700 -0.045 0.000 2.476 161 N HA 0.544 5.284 4.740 0.000 0.000 0.276 161 N C -0.686 174.562 175.510 -0.437 0.000 1.204 161 N CA -0.359 52.502 53.050 -0.314 0.000 0.974 161 N CB 2.080 40.231 38.487 -0.560 0.000 1.204 161 N HN 0.451 nan 8.380 nan 0.000 0.543 162 S N -0.409 114.851 115.700 -0.733 0.000 2.562 162 S HA 0.505 4.975 4.470 0.000 0.000 0.274 162 S C -1.871 172.493 174.600 -0.394 0.000 1.160 162 S CA -0.768 57.226 58.200 -0.343 0.000 0.933 162 S CB 0.525 63.680 63.200 -0.076 0.000 1.100 162 S HN 0.436 nan 8.310 nan 0.000 0.468 163 W N 2.186 123.563 121.300 0.128 0.000 2.736 163 W HA 0.548 5.208 4.660 0.000 0.000 0.355 163 W C -0.008 176.578 176.519 0.112 0.000 1.102 163 W CA -0.855 56.584 57.345 0.158 0.000 1.164 163 W CB 1.712 31.282 29.460 0.183 0.000 1.422 163 W HN 0.739 nan 8.180 nan 0.000 0.572 164 T N -1.630 113.124 114.554 0.333 0.000 2.885 164 T HA 0.273 4.623 4.350 0.000 0.000 0.285 164 T C -0.281 174.523 174.700 0.174 0.000 1.019 164 T CA -0.768 61.432 62.100 0.168 0.000 1.010 164 T CB 2.312 71.200 68.868 0.033 0.000 1.022 164 T HN 0.174 nan 8.240 nan 0.000 0.466 165 D N 1.249 121.702 120.400 0.087 0.000 2.363 165 D HA 0.042 4.682 4.640 0.000 0.000 0.240 165 D C 0.528 176.700 176.300 -0.213 0.000 1.236 165 D CA -0.014 54.014 54.000 0.047 0.000 0.927 165 D CB 0.573 41.391 40.800 0.029 0.000 1.150 165 D HN 0.667 nan 8.370 nan 0.000 0.458 166 Q N 0.602 120.132 119.800 -0.450 0.000 2.326 166 Q HA -0.108 4.232 4.340 0.000 0.000 0.314 166 Q C -0.607 175.164 176.000 -0.383 0.000 1.091 166 Q CA 0.417 55.728 55.803 -0.820 0.000 0.974 166 Q CB 0.472 28.902 28.738 -0.514 0.000 1.220 166 Q HN 0.294 nan 8.270 nan 0.000 0.398 167 D N 0.292 120.477 120.400 -0.358 0.000 2.350 167 D HA 0.028 4.668 4.640 0.000 0.000 0.249 167 D C 0.357 176.577 176.300 -0.134 0.000 1.119 167 D CA 0.153 54.033 54.000 -0.200 0.000 0.886 167 D CB 0.866 41.559 40.800 -0.179 0.000 1.195 167 D HN 0.495 nan 8.370 nan 0.000 0.437 168 S N 2.770 118.417 115.700 -0.087 0.000 2.671 168 S HA 0.063 4.533 4.470 0.000 0.000 0.220 168 S C 0.919 175.495 174.600 -0.041 0.000 0.951 168 S CA -0.090 58.081 58.200 -0.049 0.000 0.932 168 S CB 0.034 63.218 63.200 -0.027 0.000 0.777 168 S HN 0.379 nan 8.310 nan 0.000 0.508 169 K N 1.697 122.063 120.400 -0.057 0.000 2.286 169 K HA 0.148 4.468 4.320 0.000 0.000 0.203 169 K C 0.551 177.120 176.600 -0.052 0.000 1.078 169 K CA 1.313 57.572 56.287 -0.046 0.000 0.957 169 K CB -0.239 32.233 32.500 -0.048 0.000 1.018 169 K HN 0.621 nan 8.250 nan 0.000 0.484 170 D N -1.305 119.053 120.400 -0.072 0.000 2.514 170 D HA 0.115 4.755 4.640 0.000 0.000 0.225 170 D C -0.254 175.981 176.300 -0.108 0.000 1.159 170 D CA -0.101 53.852 54.000 -0.078 0.000 0.823 170 D CB 0.664 41.422 40.800 -0.069 0.000 1.097 170 D HN -0.117 nan 8.370 nan 0.000 0.519 171 S N -0.723 114.903 115.700 -0.123 0.000 3.695 171 S HA -0.151 4.319 4.470 0.000 0.000 0.310 171 S C 0.471 174.973 174.600 -0.164 0.000 1.166 171 S CA 0.876 58.986 58.200 -0.151 0.000 0.882 171 S CB -2.535 60.577 63.200 -0.147 0.000 0.949 171 S HN 0.823 nan 8.310 nan 0.000 0.540 172 T N -1.711 112.748 114.554 -0.157 0.000 2.876 172 T HA 0.825 5.175 4.350 0.000 0.000 0.277 172 T C -0.418 174.124 174.700 -0.263 0.000 0.997 172 T CA -0.649 61.425 62.100 -0.042 0.000 0.966 172 T CB 1.049 69.893 68.868 -0.040 0.000 1.312 172 T HN 0.151 nan 8.240 nan 0.000 0.598 173 Y N -0.972 119.166 120.300 -0.269 0.000 2.570 173 Y HA 0.695 5.245 4.550 0.000 0.000 0.345 173 Y C 0.097 175.415 175.900 -0.970 0.000 1.014 173 Y CA -0.828 56.981 58.100 -0.484 0.000 1.063 173 Y CB 2.765 40.977 38.460 -0.412 0.000 1.272 173 Y HN 0.825 nan 8.280 nan 0.000 0.477 174 S N 2.498 117.946 115.700 -0.419 0.000 2.541 174 S HA 0.636 5.106 4.470 0.000 0.000 0.271 174 S C -1.386 173.308 174.600 0.156 0.000 1.133 174 S CA -0.876 57.191 58.200 -0.221 0.000 0.876 174 S CB 2.007 65.125 63.200 -0.137 0.000 1.105 174 S HN 0.634 nan 8.310 nan 0.000 0.470 175 M N 2.374 122.199 119.600 0.375 0.000 2.591 175 M HA 0.647 5.127 4.480 0.000 0.000 0.306 175 M C -1.415 174.934 176.300 0.082 0.000 1.190 175 M CA -0.497 54.883 55.300 0.132 0.000 0.889 175 M CB 2.136 34.789 32.600 0.089 0.000 1.728 175 M HN 0.717 nan 8.290 nan 0.000 0.458 176 S N 2.260 117.931 115.700 -0.048 0.000 2.707 176 S HA 0.463 4.933 4.470 0.000 0.000 0.312 176 S C -1.217 173.399 174.600 0.027 0.000 1.116 176 S CA -0.461 57.826 58.200 0.144 0.000 1.078 176 S CB 1.433 64.739 63.200 0.176 0.000 0.997 176 S HN 0.682 nan 8.310 nan 0.000 0.477 177 S N 3.358 119.136 115.700 0.130 0.000 2.429 177 S HA 0.627 5.097 4.470 0.000 0.000 0.302 177 S C -0.631 174.123 174.600 0.257 0.000 1.115 177 S CA -0.303 58.013 58.200 0.193 0.000 1.095 177 S CB 0.610 64.002 63.200 0.320 0.000 0.987 177 S HN 0.785 nan 8.310 nan 0.000 0.474 178 T N 6.020 120.636 114.554 0.102 0.000 2.934 178 T HA 0.303 4.653 4.350 0.000 0.000 0.328 178 T C -0.760 173.826 174.700 -0.190 0.000 1.068 178 T CA -0.437 61.639 62.100 -0.040 0.000 1.018 178 T CB 0.535 69.372 68.868 -0.051 0.000 1.009 178 T HN 0.557 nan 8.240 nan 0.000 0.471 179 L N 4.236 125.174 121.223 -0.476 0.000 2.278 179 L HA 0.607 4.947 4.340 0.000 0.000 0.287 179 L C -0.205 176.420 176.870 -0.408 0.000 1.072 179 L CA 0.333 54.816 54.840 -0.595 0.000 0.819 179 L CB 0.400 41.727 42.059 -1.221 0.000 1.176 179 L HN 0.411 nan 8.230 nan 0.000 0.435 180 T N 6.528 120.932 114.554 -0.250 0.000 2.824 180 T HA 0.712 5.062 4.350 0.000 0.000 0.280 180 T C -0.138 174.483 174.700 -0.130 0.000 0.995 180 T CA -0.387 61.599 62.100 -0.190 0.000 1.009 180 T CB 1.181 69.970 68.868 -0.131 0.000 0.955 180 T HN 0.557 nan 8.240 nan 0.000 0.452 181 L N 1.502 122.658 121.223 -0.112 0.000 2.303 181 L HA 0.658 4.998 4.340 0.000 0.000 0.256 181 L C 0.734 177.601 176.870 -0.006 0.000 1.034 181 L CA -1.343 53.486 54.840 -0.018 0.000 0.832 181 L CB 2.197 44.299 42.059 0.071 0.000 1.403 181 L HN 0.695 nan 8.230 nan 0.000 0.419 182 T N -3.305 111.277 114.554 0.046 0.000 2.874 182 T HA 0.205 4.555 4.350 0.000 0.000 0.281 182 T C 0.799 175.554 174.700 0.090 0.000 0.994 182 T CA -0.542 61.584 62.100 0.044 0.000 1.015 182 T CB 1.725 70.620 68.868 0.046 0.000 1.028 182 T HN 0.696 nan 8.240 nan 0.000 0.523 183 K N 0.844 121.290 120.400 0.077 0.000 2.001 183 K HA -0.241 4.079 4.320 0.000 0.000 0.214 183 K C 1.539 178.235 176.600 0.161 0.000 1.050 183 K CA 2.533 58.897 56.287 0.128 0.000 0.934 183 K CB -0.643 31.907 32.500 0.083 0.000 0.718 183 K HN 0.759 nan 8.250 nan 0.000 0.443 184 D N 0.318 120.777 120.400 0.098 0.000 2.137 184 D HA -0.254 4.386 4.640 0.000 0.000 0.189 184 D C 1.813 178.170 176.300 0.095 0.000 0.998 184 D CA 1.897 55.940 54.000 0.072 0.000 0.839 184 D CB -0.442 40.384 40.800 0.043 0.000 0.962 184 D HN 0.384 nan 8.370 nan 0.000 0.446 185 E N -0.743 119.531 120.200 0.123 0.000 2.136 185 E HA -0.288 4.062 4.350 0.000 0.000 0.202 185 E C 1.939 178.726 176.600 0.313 0.000 1.019 185 E CA 1.222 57.732 56.400 0.184 0.000 0.819 185 E CB -0.401 29.406 29.700 0.179 0.000 0.739 185 E HN 0.518 nan 8.360 nan 0.000 0.458 186 Y N 0.933 121.333 120.300 0.166 0.000 2.243 186 Y HA 0.004 4.554 4.550 0.000 0.000 0.293 186 Y C 1.705 177.719 175.900 0.191 0.000 1.124 186 Y CA 1.534 59.771 58.100 0.229 0.000 1.159 186 Y CB 0.001 38.519 38.460 0.096 0.000 1.008 186 Y HN 0.014 nan 8.280 nan 0.000 0.527 187 E N 1.127 121.365 120.200 0.063 0.000 2.463 187 E HA -0.170 4.180 4.350 0.000 0.000 0.201 187 E C 0.532 177.072 176.600 -0.100 0.000 1.045 187 E CA 0.943 57.313 56.400 -0.051 0.000 0.872 187 E CB -0.360 29.350 29.700 0.017 0.000 0.797 187 E HN 0.666 nan 8.360 nan 0.000 0.538 188 R N 0.241 120.673 120.500 -0.114 0.000 2.989 188 R HA 0.323 4.663 4.340 0.000 0.000 0.340 188 R C -0.407 175.595 176.300 -0.496 0.000 1.205 188 R CA -0.353 55.599 56.100 -0.246 0.000 1.235 188 R CB 0.223 30.373 30.300 -0.250 0.000 1.394 188 R HN -0.109 nan 8.270 nan 0.000 0.598 189 H N -0.060 118.936 119.070 -0.123 0.000 3.123 189 H HA 0.130 4.686 4.556 0.000 0.000 0.346 189 H C -0.598 174.581 175.328 -0.249 0.000 1.138 189 H CA -0.916 55.015 56.048 -0.196 0.000 1.273 189 H CB 1.918 31.532 29.762 -0.247 0.000 1.926 189 H HN 0.257 nan 8.280 nan 0.000 0.524 190 N N 1.274 119.903 118.700 -0.119 0.000 2.093 190 N HA -0.086 4.654 4.740 0.000 0.000 0.191 190 N C 0.362 175.718 175.510 -0.256 0.000 1.062 190 N CA 0.982 53.937 53.050 -0.158 0.000 0.854 190 N CB 0.367 38.782 38.487 -0.120 0.000 1.043 190 N HN 0.525 nan 8.380 nan 0.000 0.438 191 S N -1.335 114.163 115.700 -0.337 0.000 2.664 191 S HA 0.479 4.949 4.470 0.000 0.000 0.304 191 S C -1.354 172.897 174.600 -0.582 0.000 1.099 191 S CA -0.731 57.230 58.200 -0.397 0.000 1.003 191 S CB 1.403 64.468 63.200 -0.225 0.000 1.092 191 S HN 0.284 nan 8.310 nan 0.000 0.525 192 Y N 0.206 120.301 120.300 -0.340 0.000 2.386 192 Y HA 0.562 5.112 4.550 0.000 0.000 0.334 192 Y C 0.330 176.336 175.900 0.176 0.000 1.002 192 Y CA -0.617 57.486 58.100 0.005 0.000 1.068 192 Y CB 2.407 40.977 38.460 0.185 0.000 1.203 192 Y HN 0.963 nan 8.280 nan 0.000 0.443 193 T N -0.987 113.770 114.554 0.338 0.000 2.887 193 T HA 0.565 4.915 4.350 0.000 0.000 0.288 193 T C -1.062 173.610 174.700 -0.048 0.000 1.021 193 T CA -0.788 61.408 62.100 0.160 0.000 1.000 193 T CB 1.512 70.406 68.868 0.044 0.000 1.034 193 T HN 0.775 nan 8.240 nan 0.000 0.467 194 c N 3.400 121.835 118.600 -0.275 0.000 2.322 194 c HA 0.562 5.132 4.570 0.000 0.000 0.324 194 c C -0.381 173.477 174.090 -0.387 0.000 1.249 194 c CA -0.378 55.522 56.329 -0.714 0.000 1.453 194 c CB -0.535 41.535 42.510 -0.733 0.000 2.145 194 c HN 0.980 nan 8.230 nan 0.000 0.466 195 E N 4.038 124.014 120.200 -0.373 0.000 2.133 195 E HA 0.528 4.878 4.350 0.000 0.000 0.274 195 E C -0.520 175.968 176.600 -0.185 0.000 0.930 195 E CA -0.195 56.080 56.400 -0.208 0.000 0.770 195 E CB 1.824 31.440 29.700 -0.140 0.000 1.104 195 E HN 0.790 nan 8.360 nan 0.000 0.403 196 A N 3.208 125.949 122.820 -0.132 0.000 2.273 196 A HA 0.342 4.662 4.320 0.000 0.000 0.320 196 A C -0.112 177.436 177.584 -0.061 0.000 1.358 196 A CA -0.602 51.371 52.037 -0.107 0.000 0.910 196 A CB 0.394 19.336 19.000 -0.097 0.000 1.159 196 A HN 0.446 nan 8.150 nan 0.000 0.526 197 T N 3.687 118.207 114.554 -0.056 0.000 2.728 197 T HA 0.412 4.762 4.350 0.000 0.000 0.296 197 T C -0.374 174.324 174.700 -0.004 0.000 0.940 197 T CA 0.160 62.244 62.100 -0.027 0.000 1.013 197 T CB 0.047 68.891 68.868 -0.040 0.000 0.912 197 T HN 0.682 nan 8.240 nan 0.000 0.484 198 H N 2.191 121.211 119.070 -0.083 0.000 2.806 198 H HA 0.289 4.845 4.556 0.000 0.000 0.367 198 H C 0.848 176.151 175.328 -0.042 0.000 1.136 198 H CA -0.808 55.188 56.048 -0.085 0.000 1.178 198 H CB 1.786 31.486 29.762 -0.103 0.000 1.718 198 H HN 0.616 nan 8.280 nan 0.000 0.540 199 K N 1.583 121.769 120.400 -0.357 0.000 2.259 199 K HA -0.196 4.124 4.320 0.000 0.000 0.206 199 K C 1.073 177.740 176.600 0.112 0.000 1.044 199 K CA 2.418 58.623 56.287 -0.136 0.000 0.931 199 K CB -0.010 32.326 32.500 -0.273 0.000 0.726 199 K HN 0.652 nan 8.250 nan 0.000 0.467 200 T N -2.621 112.163 114.554 0.382 0.000 3.085 200 T HA 0.020 4.370 4.350 0.000 0.000 0.263 200 T C 0.773 175.547 174.700 0.123 0.000 1.127 200 T CA 0.355 62.592 62.100 0.228 0.000 1.103 200 T CB 0.189 69.175 68.868 0.197 0.000 0.921 200 T HN 0.101 nan 8.240 nan 0.000 0.510 201 S N 0.622 116.389 115.700 0.112 0.000 2.614 201 S HA 0.428 4.898 4.470 0.000 0.000 0.275 201 S C 1.079 175.702 174.600 0.038 0.000 1.161 201 S CA -0.140 58.095 58.200 0.059 0.000 0.969 201 S CB 1.611 64.839 63.200 0.046 0.000 1.059 201 S HN 0.387 nan 8.310 nan 0.000 0.482 202 T N 1.742 116.309 114.554 0.023 0.000 2.788 202 T HA 0.026 4.376 4.350 0.000 0.000 0.268 202 T C 0.849 175.553 174.700 0.005 0.000 1.044 202 T CA 0.885 62.991 62.100 0.010 0.000 1.139 202 T CB -0.351 68.521 68.868 0.006 0.000 0.867 202 T HN 0.465 nan 8.240 nan 0.000 0.454 203 S N 3.621 119.325 115.700 0.007 0.000 2.562 203 S HA 0.458 4.928 4.470 0.000 0.000 0.275 203 S C -2.366 172.235 174.600 0.001 0.000 1.281 203 S CA -1.233 56.968 58.200 0.001 0.000 1.045 203 S CB 1.160 64.360 63.200 0.001 0.000 0.962 203 S HN 0.397 nan 8.310 nan 0.000 0.503 204 P HA 0.324 nan 4.420 nan 0.000 0.284 204 P C -0.880 176.408 177.300 -0.021 0.000 1.253 204 P CA -0.453 62.637 63.100 -0.017 0.000 0.800 204 P CB 0.545 32.227 31.700 -0.031 0.000 0.961 205 I N 3.043 123.599 120.570 -0.024 0.000 2.379 205 I HA 0.156 4.326 4.170 0.000 0.000 0.290 205 I C 0.729 176.819 176.117 -0.044 0.000 1.063 205 I CA -0.633 60.652 61.300 -0.025 0.000 1.351 205 I CB 0.925 38.914 38.000 -0.020 0.000 1.410 205 I HN 0.139 nan 8.210 nan 0.000 0.505 206 V N 4.060 123.952 119.914 -0.038 0.000 2.628 206 V HA 0.681 4.801 4.120 0.000 0.000 0.306 206 V C -0.530 175.544 176.094 -0.034 0.000 1.045 206 V CA -0.752 61.518 62.300 -0.050 0.000 0.905 206 V CB 1.955 33.753 31.823 -0.042 0.000 0.997 206 V HN 0.535 nan 8.190 nan 0.000 0.436 207 K N 2.649 123.025 120.400 -0.040 0.000 2.507 207 K HA 0.751 5.071 4.320 0.000 0.000 0.251 207 K C -0.938 175.685 176.600 0.038 0.000 0.943 207 K CA -0.323 55.958 56.287 -0.010 0.000 0.794 207 K CB 2.250 34.733 32.500 -0.028 0.000 1.188 207 K HN 0.917 nan 8.250 nan 0.000 0.428 208 S N 1.309 117.061 115.700 0.087 0.000 2.740 208 S HA 0.835 5.305 4.470 0.000 0.000 0.300 208 S C -1.181 173.595 174.600 0.293 0.000 1.147 208 S CA -0.884 57.420 58.200 0.174 0.000 0.871 208 S CB 1.405 64.655 63.200 0.083 0.000 1.173 208 S HN 0.573 nan 8.310 nan 0.000 0.510 209 F N -0.321 119.694 119.950 0.108 0.000 2.704 209 F HA 0.647 5.174 4.527 0.000 0.000 0.312 209 F C -2.109 173.790 175.800 0.164 0.000 1.108 209 F CA -0.841 57.224 58.000 0.108 0.000 1.005 209 F CB 0.482 39.541 39.000 0.098 0.000 1.277 209 F HN 0.414 nan 8.300 nan 0.000 0.445 210 N N 2.366 120.997 118.700 -0.115 0.000 2.417 210 N HA 0.426 5.166 4.740 0.000 0.000 0.300 210 N C 0.308 175.793 175.510 -0.041 0.000 1.102 210 N CA -0.998 51.931 53.050 -0.202 0.000 0.886 210 N CB 1.989 40.430 38.487 -0.076 0.000 1.203 210 N HN 0.789 nan 8.380 nan 0.000 0.496 211 R N 0.963 121.421 120.500 -0.070 0.000 2.357 211 R HA -0.013 4.327 4.340 0.000 0.000 0.202 211 R C -0.044 176.298 176.300 0.070 0.000 1.047 211 R CA 0.432 56.579 56.100 0.078 0.000 1.034 211 R CB -0.399 29.843 30.300 -0.097 0.000 0.875 211 R HN 0.774 nan 8.270 nan 0.000 0.473 212 N N 0.000 118.722 118.700 0.037 0.000 1.763 212 N HA 0.000 4.740 4.740 0.000 0.000 0.220 212 N CA 0.000 53.069 53.050 0.032 0.000 0.885 212 N CB 0.000 38.489 38.487 0.004 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667