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 1mqe_1_A DATA FIRST_RESID 6 DATA SEQUENCE FETISSETLH TGAIFALRRD QVRXXXXXIV TREVVEHFGA VAIVAMDDNG DATA SEQUENCE NIPMVYQYRH TYGRRLWELP AGLLDVAGEP PHLTAARELR EEVGLQASTW DATA SEQUENCE QVLVDLDTAP GFSDESVRVY LATGLREVGR XXXXXXXXXX TMGWYPIAEA DATA SEQUENCE ARRVLRGEIV NSIAIAGVLA VHAVTTGFAQ PRPLDTEWID RPTAFAARRA DATA SEQUENCE ER 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 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.802 175.800 0.004 0.000 0.967 6 F CA 0.000 58.002 58.000 0.004 0.000 1.383 6 F CB 0.000 39.002 39.000 0.004 0.000 1.145 7 E N 0.256 120.568 120.200 0.186 0.000 2.363 7 E HA 0.446 4.796 4.350 0.001 0.000 0.281 7 E C -1.879 174.775 176.600 0.090 0.000 0.953 7 E CA -0.637 55.825 56.400 0.105 0.000 0.778 7 E CB 2.253 31.986 29.700 0.054 0.000 1.220 7 E HN 0.592 nan 8.360 nan 0.000 0.431 8 T N 5.810 120.404 114.554 0.066 0.000 2.739 8 T HA 0.184 4.534 4.350 0.001 0.000 0.298 8 T C 1.473 176.196 174.700 0.039 0.000 0.929 8 T CA -0.527 61.604 62.100 0.052 0.000 1.014 8 T CB 0.161 69.053 68.868 0.039 0.000 0.914 8 T HN 0.386 nan 8.240 nan 0.000 0.509 9 I N 2.260 122.852 120.570 0.037 0.000 2.133 9 I HA -0.038 4.132 4.170 0.001 0.000 0.238 9 I C 1.516 177.646 176.117 0.023 0.000 1.074 9 I CA 1.186 62.502 61.300 0.027 0.000 1.342 9 I CB -0.990 37.025 38.000 0.025 0.000 1.053 9 I HN 0.637 nan 8.210 nan 0.000 0.404 10 S N -0.198 115.516 115.700 0.024 0.000 2.556 10 S HA 0.640 5.111 4.470 0.001 0.000 0.271 10 S C -0.502 174.112 174.600 0.024 0.000 1.135 10 S CA -0.708 57.505 58.200 0.021 0.000 0.858 10 S CB 2.387 65.598 63.200 0.018 0.000 1.114 10 S HN 0.291 nan 8.310 nan 0.000 0.468 11 S N 0.229 115.942 115.700 0.022 0.000 2.536 11 S HA 0.751 5.222 4.470 0.001 0.000 0.287 11 S C -1.156 173.459 174.600 0.024 0.000 1.101 11 S CA -0.663 57.552 58.200 0.025 0.000 0.950 11 S CB 1.786 65.001 63.200 0.025 0.000 1.056 11 S HN 0.951 nan 8.310 nan 0.000 0.481 12 E N 1.382 121.599 120.200 0.029 0.000 2.256 12 E HA 0.378 4.728 4.350 0.001 0.000 0.268 12 E C -1.195 175.428 176.600 0.039 0.000 0.877 12 E CA -0.586 55.832 56.400 0.029 0.000 0.757 12 E CB 1.808 31.525 29.700 0.028 0.000 1.183 12 E HN 0.674 nan 8.360 nan 0.000 0.418 13 T N 5.079 119.655 114.554 0.037 0.000 2.779 13 T HA 0.126 4.477 4.350 0.001 0.000 0.296 13 T C 0.876 175.613 174.700 0.061 0.000 0.938 13 T CA -0.260 61.869 62.100 0.049 0.000 1.119 13 T CB 0.498 69.385 68.868 0.032 0.000 0.891 13 T HN 0.372 nan 8.240 nan 0.000 0.526 14 L N 2.386 123.663 121.223 0.090 0.000 2.357 14 L HA 0.327 4.667 4.340 0.001 0.000 0.211 14 L C 0.652 177.628 176.870 0.176 0.000 1.075 14 L CA 0.996 55.901 54.840 0.108 0.000 0.830 14 L CB -0.363 41.758 42.059 0.103 0.000 0.996 14 L HN 0.768 nan 8.230 nan 0.000 0.467 15 H N -2.247 116.862 119.070 0.066 0.000 3.112 15 H HA 0.480 5.036 4.556 0.000 0.000 0.347 15 H C -1.373 174.004 175.328 0.081 0.000 1.188 15 H CA -0.584 55.502 56.048 0.064 0.000 1.240 15 H CB 1.286 31.091 29.762 0.072 0.000 1.920 15 H HN -0.205 nan 8.280 nan 0.000 0.535 16 T N 3.754 117.875 114.554 -0.723 0.000 2.809 16 T HA 0.583 4.933 4.350 0.001 0.000 0.284 16 T C 0.233 174.456 174.700 -0.795 0.000 0.992 16 T CA -0.024 61.802 62.100 -0.457 0.000 0.957 16 T CB 1.209 69.955 68.868 -0.203 0.000 0.942 16 T HN 0.766 nan 8.240 nan 0.000 0.439 17 G N 0.901 109.423 108.800 -0.464 0.000 3.119 17 G HA2 0.667 4.628 3.960 0.001 0.000 0.206 17 G HA3 0.667 4.628 3.960 0.001 0.000 0.206 17 G C 1.048 175.856 174.900 -0.152 0.000 1.313 17 G CA -0.105 44.818 45.100 -0.295 0.000 1.010 17 G HN 0.703 nan 8.290 nan 0.000 0.578 18 A N -0.538 122.182 122.820 -0.167 0.000 1.854 18 A HA 0.091 4.411 4.320 0.001 0.000 0.214 18 A C 2.152 179.744 177.584 0.013 0.000 1.192 18 A CA 2.039 54.051 52.037 -0.042 0.000 0.611 18 A CB -0.609 18.367 19.000 -0.039 0.000 0.832 18 A HN 0.974 nan 8.150 nan 0.000 0.442 19 I N -4.098 116.345 120.570 -0.211 0.000 4.082 19 I HA 0.496 4.667 4.170 0.001 0.000 0.337 19 I C -0.052 175.565 176.117 -0.834 0.000 1.352 19 I CA -0.593 60.564 61.300 -0.238 0.000 1.097 19 I CB 0.480 38.466 38.000 -0.023 0.000 1.048 19 I HN 0.233 nan 8.210 nan 0.000 0.393 20 F N 0.547 119.962 119.950 -0.891 0.000 2.713 20 F HA 0.915 5.442 4.527 0.000 0.000 0.311 20 F C -1.268 174.228 175.800 -0.507 0.000 1.141 20 F CA -1.432 55.863 58.000 -1.176 0.000 0.939 20 F CB 0.620 39.336 39.000 -0.473 0.000 1.325 20 F HN -0.098 nan 8.300 nan 0.000 0.453 21 A N 1.669 124.539 122.820 0.084 0.000 2.401 21 A HA 0.804 5.125 4.320 0.001 0.000 0.310 21 A C -2.172 175.605 177.584 0.321 0.000 1.075 21 A CA -0.829 51.386 52.037 0.297 0.000 0.746 21 A CB 1.689 20.906 19.000 0.361 0.000 1.277 21 A HN 1.115 nan 8.150 nan 0.000 0.425 22 L N 1.650 123.060 121.223 0.311 0.000 2.296 22 L HA 0.715 5.056 4.340 0.001 0.000 0.286 22 L C 0.076 177.038 176.870 0.152 0.000 1.023 22 L CA -0.100 54.877 54.840 0.227 0.000 0.812 22 L CB 1.016 43.223 42.059 0.247 0.000 1.223 22 L HN 0.787 nan 8.230 nan 0.000 0.421 23 R N 4.395 124.961 120.500 0.109 0.000 2.686 23 R HA 0.574 4.914 4.340 0.001 0.000 0.286 23 R C -1.223 175.114 176.300 0.061 0.000 0.969 23 R CA -0.870 55.278 56.100 0.080 0.000 0.898 23 R CB 1.533 31.875 30.300 0.071 0.000 1.183 23 R HN 0.761 nan 8.270 nan 0.000 0.456 24 R N 2.958 123.489 120.500 0.051 0.000 2.437 24 R HA 0.280 4.621 4.340 0.001 0.000 0.310 24 R C -1.426 174.896 176.300 0.036 0.000 0.955 24 R CA -0.513 55.611 56.100 0.041 0.000 0.851 24 R CB 1.237 31.559 30.300 0.037 0.000 1.161 24 R HN 0.612 nan 8.270 nan 0.000 0.446 25 D N 2.008 122.428 120.400 0.034 0.000 2.340 25 D HA 0.270 4.910 4.640 0.001 0.000 0.243 25 D C -0.660 175.661 176.300 0.035 0.000 0.988 25 D CA -0.449 53.571 54.000 0.033 0.000 0.959 25 D CB 1.621 42.441 40.800 0.033 0.000 1.226 25 D HN 0.237 nan 8.370 nan 0.000 0.509 26 Q N 0.737 120.558 119.800 0.036 0.000 2.368 26 Q HA 0.433 4.774 4.340 0.001 0.000 0.263 26 Q C -0.749 175.280 176.000 0.049 0.000 1.009 26 Q CA -0.636 55.190 55.803 0.038 0.000 0.818 26 Q CB 1.753 30.509 28.738 0.030 0.000 1.239 26 Q HN 0.179 nan 8.270 nan 0.000 0.464 27 V N 2.293 122.246 119.914 0.065 0.000 2.713 27 V HA 0.483 4.603 4.120 0.001 0.000 0.307 27 V C 0.863 177.017 176.094 0.100 0.000 1.052 27 V CA -0.901 61.459 62.300 0.100 0.000 0.967 27 V CB 1.508 33.413 31.823 0.136 0.000 1.019 27 V HN 0.858 nan 8.190 nan 0.000 0.459 35 V N 1.100 121.042 119.914 0.047 0.000 3.126 35 V HA 0.687 4.807 4.120 0.001 0.000 0.314 35 V C 0.095 176.216 176.094 0.044 0.000 1.138 35 V CA -0.631 61.695 62.300 0.044 0.000 1.034 35 V CB 1.850 33.703 31.823 0.051 0.000 1.075 35 V HN 0.585 nan 8.190 nan 0.000 0.442 36 T N 2.949 117.524 114.554 0.035 0.000 2.884 36 T HA 0.516 4.867 4.350 0.001 0.000 0.298 36 T C -0.180 174.541 174.700 0.035 0.000 0.998 36 T CA -0.220 61.900 62.100 0.032 0.000 1.124 36 T CB 0.156 69.038 68.868 0.024 0.000 0.931 36 T HN 0.647 nan 8.240 nan 0.000 0.531 37 R N 3.176 123.697 120.500 0.035 0.000 2.575 37 R HA 0.216 4.556 4.340 0.001 0.000 0.292 37 R C -0.760 175.561 176.300 0.034 0.000 1.246 37 R CA -0.455 55.665 56.100 0.033 0.000 0.973 37 R CB 1.381 31.700 30.300 0.031 0.000 1.187 37 R HN 0.720 nan 8.270 nan 0.000 0.478 38 E N 2.089 122.311 120.200 0.038 0.000 2.229 38 E HA 0.322 4.673 4.350 0.001 0.000 0.283 38 E C -0.370 176.266 176.600 0.060 0.000 1.030 38 E CA -0.520 55.907 56.400 0.044 0.000 0.836 38 E CB 2.002 31.722 29.700 0.033 0.000 1.068 38 E HN 0.087 nan 8.360 nan 0.000 0.401 39 V N 3.637 123.585 119.914 0.056 0.000 2.540 39 V HA 0.203 4.323 4.120 0.001 0.000 0.302 39 V C -0.158 175.969 176.094 0.055 0.000 1.035 39 V CA -0.937 61.393 62.300 0.050 0.000 0.873 39 V CB 1.936 33.776 31.823 0.028 0.000 0.992 39 V HN 0.414 nan 8.190 nan 0.000 0.428 40 V N 4.456 124.390 119.914 0.034 0.000 2.348 40 V HA 0.275 4.396 4.120 0.001 0.000 0.270 40 V C 0.339 176.424 176.094 -0.014 0.000 1.037 40 V CA -0.515 61.776 62.300 -0.015 0.000 0.872 40 V CB 0.829 32.566 31.823 -0.144 0.000 1.002 40 V HN 0.907 nan 8.190 nan 0.000 0.464 41 E N 4.620 124.844 120.200 0.041 0.000 2.289 41 E HA 0.301 4.651 4.350 0.001 0.000 0.278 41 E C -0.471 176.087 176.600 -0.070 0.000 1.032 41 E CA -0.205 56.224 56.400 0.049 0.000 0.854 41 E CB 1.085 30.882 29.700 0.161 0.000 1.046 41 E HN 0.638 nan 8.360 nan 0.000 0.409 42 H N 2.517 121.502 119.070 -0.141 0.000 2.797 42 H HA 0.157 4.713 4.556 0.000 0.000 0.372 42 H C 0.046 175.355 175.328 -0.030 0.000 1.168 42 H CA -0.715 55.214 56.048 -0.199 0.000 1.163 42 H CB 1.014 30.721 29.762 -0.092 0.000 1.778 42 H HN 0.452 nan 8.280 nan 0.000 0.551 43 F N 1.464 121.301 119.950 -0.188 0.000 2.186 43 F HA 0.082 4.609 4.527 0.000 0.000 0.299 43 F C 1.763 177.673 175.800 0.183 0.000 1.090 43 F CA 1.754 59.795 58.000 0.068 0.000 1.307 43 F CB -0.296 38.701 39.000 -0.005 0.000 1.019 43 F HN 0.877 nan 8.300 nan 0.000 0.489 44 G N -0.671 108.532 108.800 0.671 0.000 2.663 44 G HA2 0.385 4.345 3.960 0.001 0.000 0.686 44 G HA3 0.385 4.345 3.960 0.001 0.000 0.686 44 G C -1.092 174.111 174.900 0.505 0.000 1.288 44 G CA -0.676 44.721 45.100 0.495 0.000 0.836 44 G HN 0.762 nan 8.290 nan 0.000 0.584 45 A N -1.307 121.800 122.820 0.478 0.000 2.567 45 A HA 1.139 5.460 4.320 0.001 0.000 0.289 45 A C -0.113 177.675 177.584 0.341 0.000 1.177 45 A CA 0.305 52.565 52.037 0.372 0.000 0.694 45 A CB 1.555 20.733 19.000 0.297 0.000 1.292 45 A HN 2.540 nan 8.150 nan 0.000 0.425 46 V N -3.451 116.606 119.914 0.238 0.000 2.971 46 V HA 0.995 5.115 4.120 0.001 0.000 0.309 46 V C -0.235 175.967 176.094 0.180 0.000 1.130 46 V CA -0.161 62.258 62.300 0.198 0.000 0.964 46 V CB 0.932 32.940 31.823 0.308 0.000 1.029 46 V HN 2.353 nan 8.190 nan 0.000 0.427 47 A N 3.342 126.264 122.820 0.170 0.000 2.532 47 A HA 1.037 5.357 4.320 0.001 0.000 0.290 47 A C -1.354 176.361 177.584 0.218 0.000 1.143 47 A CA -0.818 51.311 52.037 0.153 0.000 0.728 47 A CB 1.828 20.878 19.000 0.083 0.000 1.317 47 A HN 1.100 nan 8.150 nan 0.000 0.414 48 I N -0.233 120.438 120.570 0.170 0.000 2.569 48 I HA 0.426 4.596 4.170 0.001 0.000 0.290 48 I C -0.733 175.415 176.117 0.052 0.000 1.088 48 I CA -0.474 60.925 61.300 0.167 0.000 1.047 48 I CB 2.136 40.258 38.000 0.204 0.000 1.237 48 I HN 0.211 nan 8.210 nan 0.000 0.421 49 V N 5.179 125.104 119.914 0.018 0.000 2.277 49 V HA 0.616 4.736 4.120 0.001 0.000 0.269 49 V C 0.379 176.437 176.094 -0.060 0.000 1.036 49 V CA -0.546 61.744 62.300 -0.017 0.000 0.821 49 V CB 1.002 32.822 31.823 -0.005 0.000 1.052 49 V HN 0.839 nan 8.190 nan 0.000 0.462 50 A N 6.721 129.499 122.820 -0.071 0.000 2.506 50 A HA 0.616 4.936 4.320 0.001 0.000 0.320 50 A C -0.089 177.520 177.584 0.040 0.000 1.424 50 A CA -0.302 51.690 52.037 -0.076 0.000 1.044 50 A CB 0.108 19.069 19.000 -0.065 0.000 1.140 50 A HN 0.853 nan 8.150 nan 0.000 0.538 51 M N 3.896 123.516 119.600 0.034 0.000 2.144 51 M HA 0.310 4.790 4.480 0.001 0.000 0.356 51 M C -0.189 176.179 176.300 0.113 0.000 1.217 51 M CA -0.629 54.733 55.300 0.103 0.000 1.087 51 M CB 0.518 33.148 32.600 0.050 0.000 1.609 51 M HN 0.810 nan 8.290 nan 0.000 0.467 52 D N 2.913 123.421 120.400 0.179 0.000 2.440 52 D HA 0.105 4.745 4.640 0.001 0.000 0.269 52 D C -0.029 176.280 176.300 0.015 0.000 1.249 52 D CA -0.186 53.855 54.000 0.068 0.000 1.055 52 D CB 0.284 41.051 40.800 -0.054 0.000 1.104 52 D HN 0.624 nan 8.370 nan 0.000 0.561 53 D N -1.680 118.704 120.400 -0.027 0.000 2.371 53 D HA -0.022 4.618 4.640 0.001 0.000 0.221 53 D C 0.372 176.658 176.300 -0.023 0.000 0.986 53 D CA 0.530 54.515 54.000 -0.025 0.000 0.899 53 D CB -0.162 40.615 40.800 -0.037 0.000 0.902 53 D HN 0.247 nan 8.370 nan 0.000 0.530 54 N N -0.409 118.275 118.700 -0.027 0.000 2.200 54 N HA 0.169 4.909 4.740 0.001 0.000 0.224 54 N C 0.880 176.398 175.510 0.013 0.000 1.179 54 N CA 0.406 53.445 53.050 -0.019 0.000 0.877 54 N CB 1.503 39.962 38.487 -0.046 0.000 1.072 54 N HN 0.154 nan 8.380 nan 0.000 0.519 55 G N 1.256 110.078 108.800 0.038 0.000 2.137 55 G HA2 -0.224 3.736 3.960 0.001 0.000 0.237 55 G HA3 -0.224 3.736 3.960 0.001 0.000 0.237 55 G C -0.313 174.654 174.900 0.111 0.000 1.002 55 G CA -0.358 44.782 45.100 0.067 0.000 0.702 55 G HN 0.268 nan 8.290 nan 0.000 0.515 56 N N 0.125 118.922 118.700 0.160 0.000 2.430 56 N HA 0.784 5.524 4.740 0.001 0.000 0.298 56 N C 0.325 176.103 175.510 0.448 0.000 1.130 56 N CA -0.043 53.183 53.050 0.295 0.000 0.894 56 N CB 2.051 40.733 38.487 0.325 0.000 1.209 56 N HN 0.724 nan 8.380 nan 0.000 0.503 57 I N -2.486 118.310 120.570 0.378 0.000 2.730 57 I HA 0.641 4.812 4.170 0.001 0.000 0.298 57 I C -2.906 173.060 176.117 -0.251 0.000 1.089 57 I CA -2.443 58.924 61.300 0.112 0.000 1.041 57 I CB 3.066 41.090 38.000 0.040 0.000 1.235 57 I HN 0.186 nan 8.210 nan 0.000 0.423 58 P HA 0.454 nan 4.420 nan 0.000 0.294 58 P C -1.396 175.736 177.300 -0.281 0.000 1.294 58 P CA -0.421 62.109 63.100 -0.950 0.000 0.827 58 P CB 1.787 32.724 31.700 -1.272 0.000 0.992 59 M N 2.188 121.774 119.600 -0.023 0.000 2.518 59 M HA 0.392 4.872 4.480 0.001 0.000 0.300 59 M C -0.180 176.349 176.300 0.382 0.000 1.175 59 M CA -1.157 54.254 55.300 0.186 0.000 0.890 59 M CB 2.934 35.644 32.600 0.183 0.000 1.710 59 M HN 0.125 nan 8.290 nan 0.000 0.453 60 V N -0.163 119.909 119.914 0.262 0.000 2.630 60 V HA 0.516 4.636 4.120 0.001 0.000 0.305 60 V C -1.493 174.545 176.094 -0.094 0.000 1.046 60 V CA -0.620 61.752 62.300 0.121 0.000 0.934 60 V CB 1.607 33.455 31.823 0.043 0.000 1.003 60 V HN 0.798 nan 8.190 nan 0.000 0.451 61 Y N 3.610 123.544 120.300 -0.610 0.000 2.593 61 Y HA 0.567 5.119 4.550 0.004 0.000 0.331 61 Y C 0.011 175.661 175.900 -0.417 0.000 0.986 61 Y CA -0.486 57.026 58.100 -0.979 0.000 1.262 61 Y CB 1.008 38.639 38.460 -1.380 0.000 1.098 61 Y HN 0.938 nan 8.280 nan 0.000 0.506 62 Q N 4.890 124.444 119.800 -0.410 0.000 2.337 62 Q HA 0.286 4.626 4.340 0.001 0.000 0.266 62 Q C -1.643 174.205 176.000 -0.253 0.000 1.023 62 Q CA -1.055 54.593 55.803 -0.258 0.000 0.829 62 Q CB 1.494 30.169 28.738 -0.105 0.000 1.306 62 Q HN 0.694 nan 8.270 nan 0.000 0.449 63 Y N 3.471 123.622 120.300 -0.249 0.000 2.442 63 Y HA 0.224 4.774 4.550 -0.000 0.000 0.330 63 Y C -0.852 175.011 175.900 -0.061 0.000 1.129 63 Y CA 0.145 58.143 58.100 -0.169 0.000 1.365 63 Y CB 0.616 39.005 38.460 -0.117 0.000 1.233 63 Y HN 0.497 nan 8.280 nan 0.000 0.529 64 R N 5.356 125.416 120.500 -0.734 0.000 2.371 64 R HA 0.088 4.428 4.340 0.001 0.000 0.312 64 R C 0.423 176.281 176.300 -0.736 0.000 0.980 64 R CA -0.665 55.153 56.100 -0.470 0.000 0.867 64 R CB 0.383 30.608 30.300 -0.126 0.000 1.163 64 R HN 0.961 nan 8.270 nan 0.000 0.492 65 H N 2.349 121.083 119.070 -0.560 0.000 2.390 65 H HA -0.155 4.401 4.556 0.000 0.000 0.298 65 H C 1.420 176.592 175.328 -0.260 0.000 1.106 65 H CA 2.897 58.778 56.048 -0.277 0.000 1.297 65 H CB 0.416 30.200 29.762 0.038 0.000 1.375 65 H HN 0.631 nan 8.280 nan 0.000 0.509 66 T N -2.043 112.252 114.554 -0.432 0.000 2.737 66 T HA -0.254 4.096 4.350 0.001 0.000 0.269 66 T C 1.447 175.730 174.700 -0.695 0.000 1.040 66 T CA 1.818 63.548 62.100 -0.617 0.000 1.142 66 T CB -0.639 67.764 68.868 -0.775 0.000 0.861 66 T HN 0.435 nan 8.240 nan 0.000 0.456 67 Y N 1.220 121.374 120.300 -0.244 0.000 2.449 67 Y HA 0.507 5.058 4.550 0.002 0.000 0.254 67 Y C 2.044 177.827 175.900 -0.194 0.000 1.140 67 Y CA -0.826 57.159 58.100 -0.191 0.000 1.272 67 Y CB -0.210 38.156 38.460 -0.157 0.000 1.114 67 Y HN 0.400 nan 8.280 nan 0.000 0.525 68 G N 1.503 110.189 108.800 -0.190 0.000 2.198 68 G HA2 -0.295 3.665 3.960 0.001 0.000 0.260 68 G HA3 -0.295 3.665 3.960 0.001 0.000 0.260 68 G C 0.207 175.133 174.900 0.043 0.000 1.025 68 G CA 0.548 45.620 45.100 -0.045 0.000 0.769 68 G HN 0.531 nan 8.290 nan 0.000 0.507 69 R N -2.257 118.136 120.500 -0.178 0.000 2.747 69 R HA 0.688 5.029 4.340 0.001 0.000 0.272 69 R C -0.643 175.536 176.300 -0.201 0.000 1.032 69 R CA -1.288 54.790 56.100 -0.037 0.000 0.896 69 R CB 0.939 31.252 30.300 0.021 0.000 1.253 69 R HN 0.126 nan 8.270 nan 0.000 0.461 70 R N 0.839 121.225 120.500 -0.191 0.000 2.357 70 R HA 0.493 4.833 4.340 0.001 0.000 0.296 70 R C -0.493 175.541 176.300 -0.443 0.000 1.052 70 R CA -0.488 55.297 56.100 -0.525 0.000 0.988 70 R CB 0.903 30.481 30.300 -1.204 0.000 1.025 70 R HN 0.360 nan 8.270 nan 0.000 0.469 71 L N 1.584 122.591 121.223 -0.360 0.000 2.341 71 L HA 0.448 4.789 4.340 0.001 0.000 0.267 71 L C -0.748 176.081 176.870 -0.069 0.000 1.009 71 L CA -0.943 53.838 54.840 -0.099 0.000 0.819 71 L CB 1.612 43.643 42.059 -0.047 0.000 1.323 71 L HN 0.496 nan 8.230 nan 0.000 0.425 72 W N 1.866 123.271 121.300 0.175 0.000 2.311 72 W HA 0.375 5.044 4.660 0.015 0.000 0.310 72 W C 0.083 176.611 176.519 0.016 0.000 1.274 72 W CA 0.065 57.489 57.345 0.131 0.000 1.215 72 W CB 0.887 30.349 29.460 0.004 0.000 1.227 72 W HN 0.388 nan 8.180 nan 0.000 0.523 73 E N 2.235 122.566 120.200 0.218 0.000 2.446 73 E HA 0.493 4.844 4.350 0.001 0.000 0.276 73 E C -1.169 175.492 176.600 0.101 0.000 0.969 73 E CA -1.226 55.244 56.400 0.116 0.000 0.800 73 E CB 1.693 31.430 29.700 0.063 0.000 1.341 73 E HN 0.184 nan 8.360 nan 0.000 0.460 74 L N 1.385 122.645 121.223 0.061 0.000 2.399 74 L HA 0.396 4.736 4.340 0.001 0.000 0.266 74 L C -2.222 174.680 176.870 0.054 0.000 1.114 74 L CA -2.052 52.814 54.840 0.044 0.000 0.804 74 L CB 0.381 42.460 42.059 0.033 0.000 1.146 74 L HN 0.184 nan 8.230 nan 0.000 0.451 75 P HA 0.132 nan 4.420 nan 0.000 0.264 75 P C -1.097 176.254 177.300 0.085 0.000 1.193 75 P CA 0.238 63.374 63.100 0.061 0.000 0.763 75 P CB 0.751 32.486 31.700 0.059 0.000 0.810 76 A N 2.735 125.606 122.820 0.084 0.000 2.604 76 A HA 0.803 5.123 4.320 0.001 0.000 0.295 76 A C -0.725 176.917 177.584 0.097 0.000 1.067 76 A CA -0.241 51.856 52.037 0.101 0.000 0.683 76 A CB 1.719 20.778 19.000 0.098 0.000 1.281 76 A HN 0.565 nan 8.150 nan 0.000 0.407 77 G N 0.040 108.906 108.800 0.110 0.000 2.690 77 G HA2 0.591 4.552 3.960 0.001 0.000 0.293 77 G HA3 0.591 4.552 3.960 0.001 0.000 0.293 77 G C -0.937 174.035 174.900 0.121 0.000 1.399 77 G CA -0.763 44.394 45.100 0.095 0.000 0.890 77 G HN 0.764 nan 8.290 nan 0.000 0.485 78 L N 0.305 121.590 121.223 0.104 0.000 2.452 78 L HA 0.287 4.628 4.340 0.001 0.000 0.267 78 L C 0.560 177.441 176.870 0.019 0.000 1.188 78 L CA -0.533 54.378 54.840 0.119 0.000 0.821 78 L CB 0.919 43.034 42.059 0.092 0.000 1.102 78 L HN 0.294 nan 8.230 nan 0.000 0.470 79 L N 2.749 124.005 121.223 0.055 0.000 2.583 79 L HA 0.041 4.381 4.340 0.001 0.000 0.239 79 L C 0.294 176.918 176.870 -0.410 0.000 1.347 79 L CA -0.147 54.677 54.840 -0.026 0.000 1.246 79 L CB -0.575 41.572 42.059 0.147 0.000 1.496 79 L HN 0.679 nan 8.230 nan 0.000 0.413 80 D N -1.059 118.961 120.400 -0.634 0.000 2.340 80 D HA -0.000 4.640 4.640 0.001 0.000 0.217 80 D C 0.393 176.352 176.300 -0.567 0.000 1.081 80 D CA -0.030 53.251 54.000 -1.200 0.000 0.842 80 D CB 0.314 40.562 40.800 -0.920 0.000 0.934 80 D HN 0.069 nan 8.370 nan 0.000 0.511 81 V N 1.316 121.042 119.914 -0.313 0.000 2.259 81 V HA 0.558 4.678 4.120 0.001 0.000 0.267 81 V C 0.679 176.703 176.094 -0.116 0.000 1.051 81 V CA -1.274 60.924 62.300 -0.171 0.000 0.830 81 V CB 0.046 31.796 31.823 -0.121 0.000 1.080 81 V HN 0.388 nan 8.190 nan 0.000 0.467 82 A N 3.812 126.579 122.820 -0.089 0.000 2.608 82 A HA 0.373 4.693 4.320 0.001 0.000 0.239 82 A C 1.723 179.290 177.584 -0.029 0.000 1.018 82 A CA 1.051 53.068 52.037 -0.034 0.000 0.766 82 A CB -0.478 18.513 19.000 -0.015 0.000 0.928 82 A HN 2.159 nan 8.150 nan 0.000 0.512 83 G N 1.233 110.026 108.800 -0.013 0.000 2.189 83 G HA2 -0.296 3.664 3.960 0.001 0.000 0.267 83 G HA3 -0.296 3.664 3.960 0.001 0.000 0.267 83 G C 0.221 175.108 174.900 -0.022 0.000 0.975 83 G CA 0.784 45.877 45.100 -0.011 0.000 0.644 83 G HN 1.183 nan 8.290 nan 0.000 0.537 84 E N 1.498 121.676 120.200 -0.036 0.000 2.223 84 E HA 0.436 4.786 4.350 0.001 0.000 0.282 84 E C -2.097 174.476 176.600 -0.044 0.000 1.046 84 E CA -2.047 54.318 56.400 -0.058 0.000 0.857 84 E CB 0.783 30.436 29.700 -0.079 0.000 1.055 84 E HN 0.162 nan 8.360 nan 0.000 0.409 85 P HA -0.002 nan 4.420 nan 0.000 0.265 85 P C -2.304 174.959 177.300 -0.062 0.000 1.193 85 P CA -0.900 62.170 63.100 -0.049 0.000 0.765 85 P CB 0.459 32.070 31.700 -0.148 0.000 0.823 86 P HA -0.243 nan 4.420 nan 0.000 0.216 86 P C 1.384 178.712 177.300 0.045 0.000 1.157 86 P CA 1.629 64.869 63.100 0.233 0.000 0.880 86 P CB -0.464 31.546 31.700 0.517 0.000 0.791 87 H N -1.018 117.973 119.070 -0.131 0.000 2.521 87 H HA 0.008 4.564 4.556 0.000 0.000 0.286 87 H C 1.934 176.881 175.328 -0.635 0.000 1.034 87 H CA 0.698 56.340 56.048 -0.677 0.000 1.278 87 H CB -1.169 28.169 29.762 -0.707 0.000 1.386 87 H HN 0.189 nan 8.280 nan 0.000 0.567 88 L N 1.055 121.773 121.223 -0.841 0.000 2.095 88 L HA -0.082 4.259 4.340 0.001 0.000 0.204 88 L C 2.172 178.817 176.870 -0.375 0.000 1.080 88 L CA 1.203 55.670 54.840 -0.622 0.000 0.759 88 L CB -0.274 41.484 42.059 -0.502 0.000 0.914 88 L HN 0.159 nan 8.230 nan 0.000 0.439 89 T N 0.208 114.606 114.554 -0.259 0.000 2.708 89 T HA -0.161 4.189 4.350 0.001 0.000 0.266 89 T C 1.909 176.537 174.700 -0.120 0.000 1.037 89 T CA 1.298 63.319 62.100 -0.132 0.000 1.146 89 T CB -0.390 68.457 68.868 -0.037 0.000 0.865 89 T HN 0.536 nan 8.240 nan 0.000 0.435 90 A N 1.740 124.461 122.820 -0.166 0.000 1.865 90 A HA 0.059 4.379 4.320 0.001 0.000 0.217 90 A C 2.698 180.200 177.584 -0.136 0.000 1.191 90 A CA 2.105 54.082 52.037 -0.099 0.000 0.623 90 A CB -1.331 17.535 19.000 -0.223 0.000 0.826 90 A HN 0.518 nan 8.150 nan 0.000 0.444 91 A N -0.819 121.674 122.820 -0.545 0.000 1.940 91 A HA -0.212 4.108 4.320 0.001 0.000 0.219 91 A C 2.298 179.831 177.584 -0.084 0.000 1.176 91 A CA 1.791 53.572 52.037 -0.426 0.000 0.631 91 A CB -0.556 18.010 19.000 -0.723 0.000 0.814 91 A HN 0.476 nan 8.150 nan 0.000 0.446 92 R N -0.448 119.977 120.500 -0.125 0.000 2.081 92 R HA -0.171 4.169 4.340 0.001 0.000 0.235 92 R C 2.071 178.376 176.300 0.008 0.000 1.131 92 R CA 1.977 58.045 56.100 -0.053 0.000 0.960 92 R CB -0.305 29.950 30.300 -0.076 0.000 0.856 92 R HN 0.561 nan 8.270 nan 0.000 0.436 93 E N 0.606 120.821 120.200 0.024 0.000 2.072 93 E HA -0.159 4.191 4.350 0.001 0.000 0.191 93 E C 1.891 178.548 176.600 0.094 0.000 0.985 93 E CA 0.809 57.245 56.400 0.060 0.000 0.801 93 E CB -0.337 29.408 29.700 0.075 0.000 0.750 93 E HN 0.198 nan 8.360 nan 0.000 0.452 94 L N 0.796 122.111 121.223 0.153 0.000 2.042 94 L HA -0.150 4.190 4.340 0.001 0.000 0.210 94 L C 2.378 179.330 176.870 0.135 0.000 1.076 94 L CA 1.981 56.928 54.840 0.179 0.000 0.749 94 L CB -0.422 41.831 42.059 0.323 0.000 0.893 94 L HN 0.060 nan 8.230 nan 0.000 0.432 95 R N -0.496 120.078 120.500 0.124 0.000 2.061 95 R HA -0.145 4.196 4.340 0.001 0.000 0.230 95 R C 2.163 178.506 176.300 0.072 0.000 1.140 95 R CA 1.801 57.959 56.100 0.096 0.000 0.940 95 R CB -0.324 30.021 30.300 0.074 0.000 0.839 95 R HN 0.504 nan 8.270 nan 0.000 0.429 96 E N -0.043 120.190 120.200 0.055 0.000 2.085 96 E HA -0.236 4.115 4.350 0.001 0.000 0.194 96 E C 1.988 178.617 176.600 0.049 0.000 0.994 96 E CA 1.481 57.907 56.400 0.044 0.000 0.801 96 E CB -0.020 29.699 29.700 0.031 0.000 0.743 96 E HN 0.375 nan 8.360 nan 0.000 0.453 97 E N 0.132 120.365 120.200 0.055 0.000 2.028 97 E HA -0.121 4.229 4.350 0.001 0.000 0.190 97 E C 1.663 178.294 176.600 0.051 0.000 0.984 97 E CA 1.456 57.886 56.400 0.051 0.000 0.800 97 E CB 0.447 30.179 29.700 0.054 0.000 0.758 97 E HN 0.211 nan 8.360 nan 0.000 0.448 98 V N -3.885 116.064 119.914 0.058 0.000 3.166 98 V HA 0.503 4.623 4.120 0.001 0.000 0.332 98 V C 0.893 177.046 176.094 0.099 0.000 1.434 98 V CA -0.024 62.312 62.300 0.060 0.000 1.121 98 V CB 0.080 31.906 31.823 0.005 0.000 1.062 98 V HN 0.265 nan 8.190 nan 0.000 0.489 99 G N 1.472 110.328 108.800 0.094 0.000 2.356 99 G HA2 -0.247 3.713 3.960 0.001 0.000 0.296 99 G HA3 -0.247 3.713 3.960 0.001 0.000 0.296 99 G C -0.252 174.721 174.900 0.121 0.000 1.022 99 G CA 1.110 46.270 45.100 0.100 0.000 0.961 99 G HN 0.632 nan 8.290 nan 0.000 0.510 100 L N -1.074 120.228 121.223 0.132 0.000 2.354 100 L HA 0.686 5.026 4.340 0.001 0.000 0.269 100 L C 0.196 177.159 176.870 0.156 0.000 1.005 100 L CA -0.894 54.035 54.840 0.148 0.000 0.819 100 L CB 2.219 44.378 42.059 0.168 0.000 1.311 100 L HN 0.291 nan 8.230 nan 0.000 0.423 101 Q N 1.330 121.220 119.800 0.150 0.000 2.377 101 Q HA 0.811 5.151 4.340 0.001 0.000 0.271 101 Q C -1.625 174.476 176.000 0.168 0.000 1.077 101 Q CA -0.685 55.229 55.803 0.186 0.000 0.820 101 Q CB 2.761 31.583 28.738 0.141 0.000 1.347 101 Q HN 0.755 nan 8.270 nan 0.000 0.444 102 A N 1.758 124.731 122.820 0.255 0.000 2.414 102 A HA 0.505 4.825 4.320 0.001 0.000 0.306 102 A C -0.087 177.620 177.584 0.205 0.000 1.054 102 A CA -0.527 51.562 52.037 0.087 0.000 0.724 102 A CB 1.954 20.746 19.000 -0.347 0.000 1.267 102 A HN 0.807 nan 8.150 nan 0.000 0.418 103 S N 0.204 115.959 115.700 0.091 0.000 2.425 103 S HA 0.042 4.512 4.470 0.001 0.000 0.225 103 S C 0.692 175.379 174.600 0.145 0.000 1.024 103 S CA 1.328 59.603 58.200 0.124 0.000 0.951 103 S CB 0.108 63.347 63.200 0.067 0.000 0.796 103 S HN 0.804 nan 8.310 nan 0.000 0.498 104 T N 1.712 116.283 114.554 0.029 0.000 2.786 104 T HA 0.429 4.779 4.350 0.001 0.000 0.283 104 T C -1.360 173.276 174.700 -0.106 0.000 0.992 104 T CA -0.369 61.749 62.100 0.030 0.000 0.954 104 T CB 0.732 69.594 68.868 -0.009 0.000 0.934 104 T HN 0.223 nan 8.240 nan 0.000 0.440 105 W N 2.560 123.872 121.300 0.020 0.000 2.600 105 W HA 0.562 5.227 4.660 0.007 0.000 0.325 105 W C 0.159 176.713 176.519 0.058 0.000 1.034 105 W CA -0.628 56.735 57.345 0.030 0.000 1.226 105 W CB 1.284 30.728 29.460 -0.027 0.000 1.379 105 W HN 0.541 nan 8.180 nan 0.000 0.466 106 Q N 1.082 121.039 119.800 0.262 0.000 2.528 106 Q HA 0.662 5.003 4.340 0.001 0.000 0.289 106 Q C -1.197 174.942 176.000 0.232 0.000 1.091 106 Q CA -1.394 54.527 55.803 0.197 0.000 0.797 106 Q CB 2.732 31.520 28.738 0.084 0.000 1.466 106 Q HN 0.113 nan 8.270 nan 0.000 0.436 107 V N 1.940 121.911 119.914 0.096 0.000 2.465 107 V HA 0.077 4.197 4.120 0.001 0.000 0.279 107 V C 0.094 176.149 176.094 -0.065 0.000 1.045 107 V CA 0.125 62.386 62.300 -0.066 0.000 0.938 107 V CB 1.250 32.992 31.823 -0.135 0.000 0.986 107 V HN 0.677 nan 8.190 nan 0.000 0.467 108 L N 6.230 127.390 121.223 -0.106 0.000 2.379 108 L HA 0.560 4.901 4.340 0.001 0.000 0.190 108 L C 0.318 177.134 176.870 -0.089 0.000 1.111 108 L CA 1.301 56.101 54.840 -0.066 0.000 0.820 108 L CB 0.811 42.845 42.059 -0.041 0.000 1.046 108 L HN 0.444 nan 8.230 nan 0.000 0.485 109 V N 0.275 120.105 119.914 -0.140 0.000 2.924 109 V HA 0.452 4.573 4.120 0.001 0.000 0.300 109 V C -1.967 174.007 176.094 -0.200 0.000 1.227 109 V CA -0.848 61.374 62.300 -0.130 0.000 0.954 109 V CB 2.037 33.817 31.823 -0.071 0.000 1.055 109 V HN 0.270 nan 8.190 nan 0.000 0.429 110 D N 5.270 125.560 120.400 -0.183 0.000 2.198 110 D HA 0.711 5.352 4.640 0.001 0.000 0.247 110 D C -0.592 175.665 176.300 -0.071 0.000 1.010 110 D CA 0.033 53.908 54.000 -0.209 0.000 0.880 110 D CB 2.057 42.737 40.800 -0.201 0.000 1.209 110 D HN 0.734 nan 8.370 nan 0.000 0.451 111 L N -1.470 119.738 121.223 -0.026 0.000 2.445 111 L HA 0.608 4.948 4.340 0.001 0.000 0.262 111 L C -1.235 175.659 176.870 0.039 0.000 0.974 111 L CA -0.998 53.843 54.840 0.003 0.000 0.822 111 L CB 2.534 44.581 42.059 -0.019 0.000 1.339 111 L HN -0.127 nan 8.230 nan 0.000 0.409 112 D N 2.313 122.722 120.400 0.016 0.000 2.428 112 D HA 0.194 4.834 4.640 0.001 0.000 0.221 112 D C 1.317 177.578 176.300 -0.065 0.000 1.123 112 D CA 0.125 54.118 54.000 -0.011 0.000 0.869 112 D CB 2.103 42.890 40.800 -0.022 0.000 1.032 112 D HN 0.852 nan 8.370 nan 0.000 0.506 113 T N 0.211 114.709 114.554 -0.092 0.000 2.622 113 T HA -0.142 4.208 4.350 0.001 0.000 0.266 113 T C 1.034 175.622 174.700 -0.186 0.000 1.047 113 T CA 0.794 62.819 62.100 -0.125 0.000 1.159 113 T CB 0.119 68.901 68.868 -0.142 0.000 0.863 113 T HN 0.300 nan 8.240 nan 0.000 0.422 114 A N 1.979 124.600 122.820 -0.331 0.000 3.159 114 A HA 0.662 4.983 4.320 0.001 0.000 0.330 114 A C -1.884 175.391 177.584 -0.514 0.000 1.032 114 A CA -1.393 50.323 52.037 -0.534 0.000 0.841 114 A CB 0.915 19.227 19.000 -1.146 0.000 1.093 114 A HN 0.242 nan 8.150 nan 0.000 0.478 115 P HA -0.144 nan 4.420 nan 0.000 0.218 115 P C 1.686 178.891 177.300 -0.158 0.000 1.146 115 P CA 1.947 64.937 63.100 -0.184 0.000 0.813 115 P CB 0.325 31.960 31.700 -0.108 0.000 0.778 116 G N -1.277 107.447 108.800 -0.126 0.000 2.511 116 G HA2 -0.133 3.827 3.960 0.001 0.000 0.217 116 G HA3 -0.133 3.827 3.960 0.001 0.000 0.217 116 G C 0.768 175.728 174.900 0.101 0.000 1.133 116 G CA 0.542 45.653 45.100 0.017 0.000 0.792 116 G HN 0.435 nan 8.290 nan 0.000 0.539 117 F N -1.618 118.290 119.950 -0.069 0.000 2.974 117 F HA 0.562 5.090 4.527 0.000 0.000 0.357 117 F C -0.082 175.661 175.800 -0.095 0.000 1.114 117 F CA -0.538 57.415 58.000 -0.078 0.000 1.099 117 F CB 0.298 39.248 39.000 -0.085 0.000 1.205 117 F HN 0.029 nan 8.300 nan 0.000 0.535 118 S N 0.942 116.362 115.700 -0.467 0.000 2.569 118 S HA 0.373 4.844 4.470 0.001 0.000 0.280 118 S C -0.206 174.251 174.600 -0.238 0.000 1.111 118 S CA -0.133 57.871 58.200 -0.327 0.000 0.887 118 S CB 1.310 64.223 63.200 -0.478 0.000 1.095 118 S HN 0.323 nan 8.310 nan 0.000 0.476 119 D N 1.404 121.724 120.400 -0.133 0.000 2.339 119 D HA 0.055 4.695 4.640 0.001 0.000 0.217 119 D C 0.496 176.746 176.300 -0.084 0.000 1.050 119 D CA -0.137 53.807 54.000 -0.093 0.000 0.856 119 D CB -0.205 40.569 40.800 -0.043 0.000 0.922 119 D HN 0.676 nan 8.370 nan 0.000 0.518 120 E N 0.300 120.419 120.200 -0.136 0.000 2.442 120 E HA 0.125 4.476 4.350 0.001 0.000 0.262 120 E C -0.849 175.710 176.600 -0.068 0.000 1.004 120 E CA 0.030 56.343 56.400 -0.145 0.000 0.928 120 E CB 0.481 29.877 29.700 -0.507 0.000 0.937 120 E HN 0.052 nan 8.360 nan 0.000 0.446 121 S N 2.733 118.476 115.700 0.072 0.000 2.540 121 S HA 0.487 4.957 4.470 0.001 0.000 0.275 121 S C -1.593 173.286 174.600 0.465 0.000 1.123 121 S CA -0.777 57.561 58.200 0.231 0.000 0.907 121 S CB 1.590 64.953 63.200 0.271 0.000 1.081 121 S HN 0.327 nan 8.310 nan 0.000 0.476 122 V N 4.342 124.462 119.914 0.343 0.000 2.588 122 V HA 0.589 4.710 4.120 0.001 0.000 0.304 122 V C -0.089 175.913 176.094 -0.153 0.000 1.042 122 V CA -0.883 61.545 62.300 0.213 0.000 0.877 122 V CB 1.701 33.577 31.823 0.089 0.000 0.996 122 V HN 0.862 nan 8.190 nan 0.000 0.425 123 R N 3.633 123.797 120.500 -0.560 0.000 2.255 123 R HA 0.678 5.018 4.340 0.001 0.000 0.326 123 R C -1.420 174.561 176.300 -0.531 0.000 0.986 123 R CA -0.301 55.234 56.100 -0.942 0.000 0.847 123 R CB 1.456 30.740 30.300 -1.692 0.000 1.111 123 R HN 0.533 nan 8.270 nan 0.000 0.452 124 V N 6.213 125.872 119.914 -0.424 0.000 2.370 124 V HA 0.320 4.440 4.120 0.001 0.000 0.279 124 V C -0.716 175.232 176.094 -0.244 0.000 1.029 124 V CA -0.573 61.607 62.300 -0.201 0.000 0.870 124 V CB 0.791 32.552 31.823 -0.105 0.000 0.984 124 V HN 0.664 nan 8.190 nan 0.000 0.451 125 Y N 4.129 124.444 120.300 0.025 0.000 2.403 125 Y HA 0.633 5.182 4.550 -0.001 0.000 0.323 125 Y C -0.015 175.884 175.900 -0.000 0.000 1.226 125 Y CA -0.926 57.220 58.100 0.077 0.000 1.235 125 Y CB 1.558 40.205 38.460 0.312 0.000 1.248 125 Y HN 0.508 nan 8.280 nan 0.000 0.489 126 L N 2.603 123.903 121.223 0.127 0.000 2.276 126 L HA 0.793 5.134 4.340 0.001 0.000 0.286 126 L C -0.656 176.111 176.870 -0.173 0.000 1.024 126 L CA -0.668 54.160 54.840 -0.021 0.000 0.826 126 L CB 0.276 42.328 42.059 -0.011 0.000 1.211 126 L HN 0.638 nan 8.230 nan 0.000 0.422 127 A N 3.554 126.150 122.820 -0.374 0.000 2.304 127 A HA 0.841 5.162 4.320 0.001 0.000 0.323 127 A C -0.052 177.301 177.584 -0.385 0.000 1.195 127 A CA 0.050 51.648 52.037 -0.732 0.000 0.826 127 A CB 0.680 18.898 19.000 -1.304 0.000 1.184 127 A HN 0.805 nan 8.150 nan 0.000 0.496 128 T N -1.509 112.854 114.554 -0.318 0.000 2.858 128 T HA 0.723 5.074 4.350 0.001 0.000 0.285 128 T C 0.512 175.146 174.700 -0.111 0.000 1.052 128 T CA -0.229 61.782 62.100 -0.149 0.000 1.009 128 T CB 1.136 69.953 68.868 -0.086 0.000 1.241 128 T HN 2.360 nan 8.240 nan 0.000 0.542 129 G N 0.928 109.700 108.800 -0.047 0.000 2.392 129 G HA2 -0.133 3.827 3.960 0.001 0.000 0.290 129 G HA3 -0.133 3.827 3.960 0.001 0.000 0.290 129 G C -0.329 174.568 174.900 -0.006 0.000 1.032 129 G CA -0.060 45.030 45.100 -0.018 0.000 1.269 129 G HN 0.863 nan 8.290 nan 0.000 0.511 130 L N 1.149 122.375 121.223 0.005 0.000 2.334 130 L HA 0.719 5.059 4.340 0.001 0.000 0.277 130 L C 0.758 177.655 176.870 0.044 0.000 1.075 130 L CA -0.840 54.023 54.840 0.037 0.000 0.804 130 L CB 1.068 43.173 42.059 0.078 0.000 1.174 130 L HN 0.172 nan 8.230 nan 0.000 0.438 131 R N 2.021 122.559 120.500 0.064 0.000 2.561 131 R HA 0.335 4.675 4.340 0.001 0.000 0.297 131 R C -0.943 175.403 176.300 0.077 0.000 0.969 131 R CA -0.686 55.448 56.100 0.058 0.000 0.879 131 R CB 2.060 32.394 30.300 0.057 0.000 1.178 131 R HN 0.627 nan 8.270 nan 0.000 0.445 132 E N 2.457 122.698 120.200 0.068 0.000 2.180 132 E HA 0.219 4.569 4.350 0.001 0.000 0.283 132 E C 0.356 176.998 176.600 0.070 0.000 1.061 132 E CA -0.400 56.051 56.400 0.085 0.000 0.861 132 E CB 1.182 30.925 29.700 0.073 0.000 1.056 132 E HN 0.354 nan 8.360 nan 0.000 0.407 133 V N 0.272 120.232 119.914 0.077 0.000 3.158 133 V HA 0.952 5.072 4.120 0.001 0.000 0.315 133 V C 0.540 176.670 176.094 0.059 0.000 1.148 133 V CA 0.191 62.528 62.300 0.063 0.000 1.042 133 V CB 1.241 33.103 31.823 0.064 0.000 1.101 133 V HN 0.879 nan 8.190 nan 0.000 0.448 134 G N 0.778 109.606 108.800 0.047 0.000 2.466 134 G HA2 0.363 4.324 3.960 0.001 0.000 0.218 134 G HA3 0.363 4.324 3.960 0.001 0.000 0.218 134 G C -0.145 174.777 174.900 0.036 0.000 1.237 134 G CA 0.890 46.015 45.100 0.041 0.000 0.954 134 G HN 2.586 nan 8.290 nan 0.000 0.580 147 M N 0.967 120.668 119.600 0.169 0.000 2.618 147 M HA 0.986 5.467 4.480 0.001 0.000 0.281 147 M C -0.565 175.924 176.300 0.316 0.000 1.267 147 M CA -0.497 54.948 55.300 0.242 0.000 0.845 147 M CB 1.741 34.405 32.600 0.107 0.000 1.732 147 M HN 0.761 nan 8.290 nan 0.000 0.461 148 G N -0.025 108.991 108.800 0.361 0.000 2.696 148 G HA2 0.640 4.600 3.960 0.001 0.000 0.295 148 G HA3 0.640 4.600 3.960 0.001 0.000 0.295 148 G C -2.596 172.275 174.900 -0.049 0.000 1.398 148 G CA -0.717 44.468 45.100 0.142 0.000 0.920 148 G HN 0.761 nan 8.290 nan 0.000 0.492 149 W N 0.357 121.558 121.300 -0.165 0.000 2.390 149 W HA 0.664 5.320 4.660 -0.007 0.000 0.312 149 W C -0.953 175.360 176.519 -0.343 0.000 1.123 149 W CA -0.186 57.100 57.345 -0.099 0.000 1.202 149 W CB 1.449 30.866 29.460 -0.072 0.000 1.251 149 W HN 0.359 nan 8.180 nan 0.000 0.511 150 Y N 3.247 123.624 120.300 0.128 0.000 2.406 150 Y HA 0.376 4.923 4.550 -0.005 0.000 0.340 150 Y C -2.113 173.823 175.900 0.060 0.000 0.975 150 Y CA -3.167 54.946 58.100 0.022 0.000 1.056 150 Y CB 1.357 39.753 38.460 -0.106 0.000 1.210 150 Y HN 0.141 nan 8.280 nan 0.000 0.448 151 P HA 0.169 nan 4.420 nan 0.000 0.268 151 P C 0.920 178.284 177.300 0.105 0.000 1.204 151 P CA 0.186 63.355 63.100 0.114 0.000 0.768 151 P CB 0.846 32.582 31.700 0.061 0.000 0.842 152 I N 2.140 122.770 120.570 0.099 0.000 2.236 152 I HA -0.354 3.816 4.170 0.001 0.000 0.249 152 I C 2.050 178.173 176.117 0.010 0.000 1.102 152 I CA 2.007 63.353 61.300 0.076 0.000 1.365 152 I CB -0.539 37.532 38.000 0.119 0.000 1.051 152 I HN 0.414 nan 8.210 nan 0.000 0.420 153 A N 0.053 122.888 122.820 0.026 0.000 1.930 153 A HA -0.239 4.081 4.320 0.001 0.000 0.217 153 A C 2.311 179.835 177.584 -0.100 0.000 1.175 153 A CA 1.693 53.692 52.037 -0.063 0.000 0.627 153 A CB -0.529 18.492 19.000 0.034 0.000 0.815 153 A HN 0.516 nan 8.150 nan 0.000 0.443 154 E N 0.055 120.238 120.200 -0.029 0.000 2.077 154 E HA -0.121 4.229 4.350 0.001 0.000 0.193 154 E C 2.100 178.660 176.600 -0.066 0.000 0.989 154 E CA 1.054 57.443 56.400 -0.019 0.000 0.800 154 E CB -0.265 29.468 29.700 0.053 0.000 0.746 154 E HN 0.515 nan 8.360 nan 0.000 0.452 155 A N 1.181 123.957 122.820 -0.074 0.000 1.933 155 A HA -0.094 4.226 4.320 0.001 0.000 0.218 155 A C 2.393 179.859 177.584 -0.198 0.000 1.175 155 A CA 1.780 53.708 52.037 -0.182 0.000 0.628 155 A CB -0.758 18.149 19.000 -0.154 0.000 0.814 155 A HN 0.427 nan 8.150 nan 0.000 0.444 156 A N -0.194 122.486 122.820 -0.233 0.000 1.902 156 A HA -0.150 4.170 4.320 0.001 0.000 0.217 156 A C 2.243 179.689 177.584 -0.229 0.000 1.181 156 A CA 1.460 53.312 52.037 -0.308 0.000 0.623 156 A CB -0.433 18.149 19.000 -0.696 0.000 0.818 156 A HN 0.551 nan 8.150 nan 0.000 0.443 157 R N -0.779 119.604 120.500 -0.195 0.000 2.115 157 R HA -0.036 4.304 4.340 0.001 0.000 0.230 157 R C 2.360 178.590 176.300 -0.116 0.000 1.111 157 R CA 1.243 57.263 56.100 -0.133 0.000 0.976 157 R CB -0.244 29.996 30.300 -0.100 0.000 0.870 157 R HN 0.487 nan 8.270 nan 0.000 0.445 158 R N 0.172 120.590 120.500 -0.137 0.000 2.096 158 R HA -0.074 4.266 4.340 0.001 0.000 0.235 158 R C 2.262 178.490 176.300 -0.119 0.000 1.127 158 R CA 1.112 57.128 56.100 -0.140 0.000 0.968 158 R CB -0.327 29.840 30.300 -0.221 0.000 0.861 158 R HN 0.035 nan 8.270 nan 0.000 0.440 159 V N 1.178 121.016 119.914 -0.127 0.000 2.261 159 V HA -0.209 3.912 4.120 0.001 0.000 0.246 159 V C 2.081 178.128 176.094 -0.079 0.000 1.047 159 V CA 1.408 63.649 62.300 -0.098 0.000 1.015 159 V CB -0.332 31.431 31.823 -0.101 0.000 0.642 159 V HN 0.319 nan 8.190 nan 0.000 0.446 160 L N 0.009 121.182 121.223 -0.084 0.000 2.633 160 L HA -0.025 4.315 4.340 0.001 0.000 0.235 160 L C 2.193 179.029 176.870 -0.056 0.000 1.163 160 L CA 1.469 56.269 54.840 -0.067 0.000 0.859 160 L CB -0.985 41.032 42.059 -0.070 0.000 0.973 160 L HN 0.388 nan 8.230 nan 0.000 0.451 161 R N -0.735 119.729 120.500 -0.059 0.000 2.437 161 R HA 0.148 4.488 4.340 0.001 0.000 0.257 161 R C 1.190 177.466 176.300 -0.040 0.000 0.927 161 R CA 0.705 56.777 56.100 -0.047 0.000 1.078 161 R CB 0.483 30.753 30.300 -0.051 0.000 1.161 161 R HN 0.252 nan 8.270 nan 0.000 0.529 162 G N 1.303 110.076 108.800 -0.044 0.000 2.159 162 G HA2 -0.281 3.679 3.960 0.001 0.000 0.256 162 G HA3 -0.281 3.679 3.960 0.001 0.000 0.256 162 G C 0.344 175.230 174.900 -0.023 0.000 0.977 162 G CA 0.531 45.609 45.100 -0.036 0.000 0.652 162 G HN 0.527 nan 8.290 nan 0.000 0.531 163 E N -0.684 119.499 120.200 -0.029 0.000 2.442 163 E HA 0.291 4.641 4.350 0.001 0.000 0.195 163 E C 0.743 177.358 176.600 0.026 0.000 1.030 163 E CA 0.317 56.717 56.400 0.000 0.000 0.869 163 E CB 0.486 30.160 29.700 -0.043 0.000 0.857 163 E HN 0.608 nan 8.360 nan 0.000 0.505 164 I N 1.350 121.908 120.570 -0.020 0.000 2.439 164 I HA 0.064 4.234 4.170 0.001 0.000 0.283 164 I C 0.483 176.586 176.117 -0.024 0.000 1.023 164 I CA -0.370 60.927 61.300 -0.005 0.000 1.100 164 I CB 1.912 39.869 38.000 -0.072 0.000 1.238 164 I HN -0.126 nan 8.210 nan 0.000 0.445 165 V N 1.440 121.341 119.914 -0.023 0.000 3.612 165 V HA 0.211 4.331 4.120 0.001 0.000 0.268 165 V C 0.977 177.033 176.094 -0.063 0.000 1.365 165 V CA -0.140 62.122 62.300 -0.064 0.000 1.044 165 V CB 0.023 31.775 31.823 -0.118 0.000 0.820 165 V HN 0.784 nan 8.190 nan 0.000 0.444 166 N N 2.861 121.541 118.700 -0.034 0.000 2.365 166 N HA -0.087 4.654 4.740 0.001 0.000 0.265 166 N C 1.548 177.054 175.510 -0.006 0.000 1.288 166 N CA 1.172 54.218 53.050 -0.006 0.000 0.869 166 N CB 1.609 40.111 38.487 0.026 0.000 1.071 166 N HN 0.641 nan 8.380 nan 0.000 0.480 167 S N 4.617 120.316 115.700 -0.002 0.000 2.400 167 S HA -0.158 4.313 4.470 0.001 0.000 0.232 167 S C 1.976 176.571 174.600 -0.009 0.000 1.025 167 S CA 0.793 58.987 58.200 -0.009 0.000 0.993 167 S CB -0.287 62.909 63.200 -0.008 0.000 0.808 167 S HN 0.668 nan 8.310 nan 0.000 0.478 168 I N 2.034 122.605 120.570 0.002 0.000 2.315 168 I HA -0.067 4.103 4.170 0.001 0.000 0.248 168 I C 3.043 179.158 176.117 -0.002 0.000 1.117 168 I CA 1.029 62.330 61.300 0.002 0.000 1.404 168 I CB -0.589 37.422 38.000 0.019 0.000 1.071 168 I HN 0.439 nan 8.210 nan 0.000 0.419 169 A N 1.067 123.889 122.820 0.003 0.000 1.873 169 A HA -0.128 4.192 4.320 0.001 0.000 0.215 169 A C 2.312 179.882 177.584 -0.023 0.000 1.186 169 A CA 1.277 53.312 52.037 -0.004 0.000 0.616 169 A CB -0.736 18.269 19.000 0.010 0.000 0.823 169 A HN 0.325 nan 8.150 nan 0.000 0.442 170 I N -0.146 120.409 120.570 -0.025 0.000 2.127 170 I HA -0.332 3.838 4.170 0.001 0.000 0.241 170 I C 3.024 179.124 176.117 -0.029 0.000 1.075 170 I CA 1.245 62.525 61.300 -0.034 0.000 1.334 170 I CB -0.416 37.564 38.000 -0.034 0.000 1.040 170 I HN 0.378 nan 8.210 nan 0.000 0.405 171 A N 0.870 123.676 122.820 -0.024 0.000 1.883 171 A HA -0.152 4.168 4.320 0.001 0.000 0.217 171 A C 2.434 180.006 177.584 -0.019 0.000 1.186 171 A CA 2.065 54.089 52.037 -0.022 0.000 0.624 171 A CB -1.501 17.483 19.000 -0.026 0.000 0.822 171 A HN 0.479 nan 8.150 nan 0.000 0.444 172 G N -0.750 108.038 108.800 -0.020 0.000 2.421 172 G HA2 -0.091 3.869 3.960 0.001 0.000 0.216 172 G HA3 -0.091 3.869 3.960 0.001 0.000 0.216 172 G C 1.540 176.436 174.900 -0.006 0.000 1.171 172 G CA 1.225 46.316 45.100 -0.015 0.000 0.775 172 G HN 0.311 nan 8.290 nan 0.000 0.543 173 V N 1.038 120.942 119.914 -0.017 0.000 2.261 173 V HA -0.118 4.002 4.120 0.001 0.000 0.246 173 V C 2.913 179.013 176.094 0.011 0.000 1.047 173 V CA 1.549 63.836 62.300 -0.021 0.000 1.015 173 V CB -0.440 31.344 31.823 -0.066 0.000 0.642 173 V HN 0.338 nan 8.190 nan 0.000 0.446 174 L N -0.198 121.026 121.223 0.002 0.000 2.201 174 L HA -0.112 4.228 4.340 0.001 0.000 0.212 174 L C 2.645 179.556 176.870 0.069 0.000 1.105 174 L CA 1.262 56.126 54.840 0.040 0.000 0.775 174 L CB -0.796 41.265 42.059 0.004 0.000 0.913 174 L HN 0.379 nan 8.230 nan 0.000 0.440 175 A N -0.355 122.488 122.820 0.038 0.000 1.872 175 A HA -0.155 4.166 4.320 0.001 0.000 0.214 175 A C 2.352 179.968 177.584 0.054 0.000 1.187 175 A CA 1.588 53.648 52.037 0.039 0.000 0.614 175 A CB -0.838 18.169 19.000 0.012 0.000 0.826 175 A HN 0.164 nan 8.150 nan 0.000 0.442 176 V N -0.356 119.589 119.914 0.053 0.000 2.759 176 V HA -0.202 3.919 4.120 0.001 0.000 0.256 176 V C 2.335 178.484 176.094 0.092 0.000 1.080 176 V CA 2.696 65.030 62.300 0.056 0.000 1.101 176 V CB -0.834 31.015 31.823 0.044 0.000 0.698 176 V HN 0.822 nan 8.190 nan 0.000 0.477 177 H N 0.713 119.785 119.070 0.003 0.000 2.363 177 H HA 0.028 4.579 4.556 -0.010 0.000 0.301 177 H C 2.111 177.450 175.328 0.018 0.000 1.074 177 H CA 1.940 57.989 56.048 0.002 0.000 1.354 177 H CB -0.304 29.447 29.762 -0.019 0.000 1.397 177 H HN 0.420 nan 8.280 nan 0.000 0.516 178 A N -0.052 122.752 122.820 -0.027 0.000 1.972 178 A HA -0.086 4.235 4.320 0.001 0.000 0.219 178 A C 2.644 180.261 177.584 0.054 0.000 1.169 178 A CA 1.581 53.608 52.037 -0.016 0.000 0.635 178 A CB -0.829 18.225 19.000 0.091 0.000 0.810 178 A HN 0.332 nan 8.150 nan 0.000 0.446 179 V N 0.415 120.352 119.914 0.038 0.000 2.283 179 V HA -0.208 3.912 4.120 0.001 0.000 0.243 179 V C 3.000 179.096 176.094 0.004 0.000 1.039 179 V CA 2.385 64.702 62.300 0.029 0.000 1.016 179 V CB -1.306 30.531 31.823 0.024 0.000 0.650 179 V HN 0.817 nan 8.190 nan 0.000 0.449 180 T N -1.230 113.320 114.554 -0.007 0.000 2.929 180 T HA -0.183 4.168 4.350 0.001 0.000 0.271 180 T C 1.566 176.240 174.700 -0.043 0.000 1.085 180 T CA 1.791 63.885 62.100 -0.010 0.000 1.125 180 T CB -0.726 68.157 68.868 0.024 0.000 0.874 180 T HN 0.621 nan 8.240 nan 0.000 0.494 181 T N -2.223 112.270 114.554 -0.101 0.000 3.107 181 T HA 0.470 4.820 4.350 0.001 0.000 0.249 181 T C 1.801 176.494 174.700 -0.013 0.000 1.096 181 T CA 0.396 62.437 62.100 -0.098 0.000 1.012 181 T CB -0.486 68.252 68.868 -0.217 0.000 0.977 181 T HN 0.912 nan 8.240 nan 0.000 0.527 182 G N 0.861 109.664 108.800 0.004 0.000 2.148 182 G HA2 -0.319 3.641 3.960 0.001 0.000 0.254 182 G HA3 -0.319 3.641 3.960 0.001 0.000 0.254 182 G C 0.269 175.185 174.900 0.027 0.000 0.981 182 G CA 0.271 45.377 45.100 0.009 0.000 0.670 182 G HN 0.544 nan 8.290 nan 0.000 0.528 183 F N 1.281 121.189 119.950 -0.069 0.000 2.293 183 F HA 0.570 5.096 4.527 -0.002 0.000 0.297 183 F C 1.407 177.183 175.800 -0.041 0.000 1.089 183 F CA 1.886 59.853 58.000 -0.056 0.000 1.377 183 F CB 0.159 39.118 39.000 -0.068 0.000 1.051 183 F HN 0.599 nan 8.300 nan 0.000 0.511 184 A N -0.521 122.305 122.820 0.011 0.000 2.564 184 A HA 0.691 5.011 4.320 0.001 0.000 0.288 184 A C -1.370 176.201 177.584 -0.022 0.000 1.164 184 A CA -0.778 51.230 52.037 -0.048 0.000 0.712 184 A CB 1.153 20.195 19.000 0.069 0.000 1.303 184 A HN 0.069 nan 8.150 nan 0.000 0.418 185 Q N -0.107 119.675 119.800 -0.030 0.000 2.387 185 Q HA 0.588 4.928 4.340 0.001 0.000 0.273 185 Q C -2.573 173.422 176.000 -0.009 0.000 1.089 185 Q CA -1.702 54.089 55.803 -0.020 0.000 0.824 185 Q CB 1.077 29.797 28.738 -0.030 0.000 1.367 185 Q HN 0.516 nan 8.270 nan 0.000 0.443 186 P HA 0.345 nan 4.420 nan 0.000 0.275 186 P C -0.623 176.677 177.300 -0.001 0.000 1.266 186 P CA -0.355 62.745 63.100 -0.001 0.000 0.793 186 P CB 0.831 32.534 31.700 0.005 0.000 1.074 187 R N 0.284 120.784 120.500 0.000 0.000 2.892 187 R HA 0.516 4.856 4.340 0.001 0.000 0.265 187 R C -2.515 173.797 176.300 0.020 0.000 1.025 187 R CA -2.119 53.982 56.100 0.002 0.000 0.982 187 R CB 0.936 31.228 30.300 -0.013 0.000 1.185 187 R HN 0.299 nan 8.270 nan 0.000 0.484 188 P HA 0.016 nan 4.420 nan 0.000 0.269 188 P C 0.442 177.767 177.300 0.042 0.000 1.209 188 P CA 0.126 63.245 63.100 0.032 0.000 0.776 188 P CB 0.532 32.245 31.700 0.022 0.000 0.876 189 L N 1.722 122.978 121.223 0.053 0.000 2.261 189 L HA -0.190 4.150 4.340 0.001 0.000 0.216 189 L C 1.146 178.044 176.870 0.046 0.000 1.114 189 L CA 1.635 56.514 54.840 0.065 0.000 0.777 189 L CB -0.750 41.286 42.059 -0.038 0.000 0.910 189 L HN 0.477 nan 8.230 nan 0.000 0.440 190 D N -2.541 117.878 120.400 0.031 0.000 2.319 190 D HA -0.036 4.605 4.640 0.001 0.000 0.230 190 D C 0.542 176.874 176.300 0.053 0.000 1.094 190 D CA -0.055 53.971 54.000 0.044 0.000 0.856 190 D CB -0.404 40.415 40.800 0.032 0.000 0.915 190 D HN -0.055 nan 8.370 nan 0.000 0.517 191 T N 1.786 116.366 114.554 0.043 0.000 2.902 191 T HA 0.035 4.386 4.350 0.001 0.000 0.301 191 T C 0.377 175.120 174.700 0.071 0.000 1.012 191 T CA -0.367 61.755 62.100 0.037 0.000 1.151 191 T CB 0.452 69.322 68.868 0.003 0.000 0.946 191 T HN 0.364 nan 8.240 nan 0.000 0.542 192 E N 2.376 122.624 120.200 0.081 0.000 2.415 192 E HA -0.020 4.331 4.350 0.001 0.000 0.263 192 E C -0.647 176.070 176.600 0.195 0.000 0.995 192 E CA -0.563 55.912 56.400 0.124 0.000 0.915 192 E CB 0.490 30.245 29.700 0.092 0.000 0.951 192 E HN 0.562 nan 8.360 nan 0.000 0.449 193 W N 7.102 128.409 121.300 0.011 0.000 2.243 193 W HA 0.291 4.953 4.660 0.003 0.000 0.331 193 W C 0.282 176.806 176.519 0.009 0.000 0.895 193 W CA -2.010 55.338 57.345 0.004 0.000 1.580 193 W CB -0.699 28.770 29.460 0.015 0.000 1.568 193 W HN 0.749 nan 8.180 nan 0.000 0.372 194 I N 2.286 123.013 120.570 0.261 0.000 2.113 194 I HA -0.344 3.826 4.170 0.001 0.000 0.242 194 I C 1.288 177.405 176.117 0.000 0.000 1.064 194 I CA 1.684 63.047 61.300 0.104 0.000 1.320 194 I CB -0.082 37.973 38.000 0.091 0.000 1.028 194 I HN 0.104 nan 8.210 nan 0.000 0.406 195 D N 0.723 121.126 120.400 0.006 0.000 2.395 195 D HA 0.050 4.690 4.640 0.001 0.000 0.226 195 D C 0.672 176.751 176.300 -0.369 0.000 1.146 195 D CA -0.112 53.822 54.000 -0.111 0.000 0.830 195 D CB -0.162 40.636 40.800 -0.004 0.000 0.958 195 D HN 0.251 nan 8.370 nan 0.000 0.501 196 R N 2.384 122.375 120.500 -0.848 0.000 2.480 196 R HA 0.056 4.396 4.340 0.001 0.000 0.303 196 R C -2.387 173.579 176.300 -0.557 0.000 0.985 196 R CA -0.826 54.490 56.100 -1.307 0.000 1.051 196 R CB 0.287 29.673 30.300 -1.523 0.000 0.935 196 R HN -0.185 nan 8.270 nan 0.000 0.410 197 P HA 0.012 nan 4.420 nan 0.000 0.267 197 P C -0.194 177.059 177.300 -0.080 0.000 1.200 197 P CA 0.093 63.116 63.100 -0.128 0.000 0.772 197 P CB 1.129 32.834 31.700 0.007 0.000 0.855 198 T N -2.281 112.258 114.554 -0.025 0.000 3.100 198 T HA 0.241 4.591 4.350 0.001 0.000 0.255 198 T C 1.578 176.293 174.700 0.025 0.000 0.893 198 T CA 0.487 62.586 62.100 -0.000 0.000 0.882 198 T CB -0.642 68.209 68.868 -0.030 0.000 1.266 198 T HN 0.193 nan 8.240 nan 0.000 0.528 199 A N 1.739 124.576 122.820 0.029 0.000 1.859 199 A HA 0.030 4.350 4.320 0.001 0.000 0.217 199 A C 1.918 179.530 177.584 0.047 0.000 1.198 199 A CA 1.867 53.926 52.037 0.036 0.000 0.629 199 A CB -1.287 17.741 19.000 0.048 0.000 0.830 199 A HN 0.439 nan 8.150 nan 0.000 0.446 200 F N 0.760 120.652 119.950 -0.097 0.000 2.102 200 F HA -0.074 4.454 4.527 0.001 0.000 0.298 200 F C 2.619 178.307 175.800 -0.186 0.000 1.105 200 F CA 1.180 59.061 58.000 -0.199 0.000 1.239 200 F CB -0.624 38.152 39.000 -0.372 0.000 0.991 200 F HN 0.254 nan 8.300 nan 0.000 0.474 201 A N 0.290 123.081 122.820 -0.049 0.000 1.908 201 A HA -0.105 4.215 4.320 0.001 0.000 0.218 201 A C 2.421 179.962 177.584 -0.073 0.000 1.181 201 A CA 1.878 53.938 52.037 0.038 0.000 0.627 201 A CB -1.596 17.538 19.000 0.224 0.000 0.818 201 A HN 0.494 nan 8.150 nan 0.000 0.445 202 A N -0.212 122.571 122.820 -0.062 0.000 1.978 202 A HA -0.212 4.108 4.320 0.001 0.000 0.220 202 A C 2.206 179.721 177.584 -0.114 0.000 1.170 202 A CA 1.650 53.648 52.037 -0.064 0.000 0.636 202 A CB -0.496 18.481 19.000 -0.040 0.000 0.810 202 A HN 0.584 nan 8.150 nan 0.000 0.448 203 R N -1.134 119.247 120.500 -0.198 0.000 2.105 203 R HA -0.088 4.253 4.340 0.001 0.000 0.239 203 R C 0.082 176.249 176.300 -0.223 0.000 1.135 203 R CA 0.964 56.925 56.100 -0.232 0.000 0.967 203 R CB -0.283 29.801 30.300 -0.361 0.000 0.861 203 R HN 0.577 nan 8.270 nan 0.000 0.442 204 R N -0.686 119.662 120.500 -0.254 0.000 3.188 204 R HA -0.176 4.164 4.340 0.001 0.000 0.247 204 R C -0.386 175.814 176.300 -0.166 0.000 0.918 204 R CA 0.298 56.297 56.100 -0.168 0.000 0.629 204 R CB -1.967 28.277 30.300 -0.094 0.000 1.087 204 R HN 0.287 nan 8.270 nan 0.000 0.462 205 A N 1.598 124.275 122.820 -0.238 0.000 3.074 205 A HA 0.129 4.449 4.320 0.001 0.000 0.251 205 A C 0.063 177.586 177.584 -0.102 0.000 1.695 205 A CA -0.021 51.912 52.037 -0.173 0.000 1.343 205 A CB 0.016 18.885 19.000 -0.217 0.000 1.078 205 A HN 0.440 nan 8.150 nan 0.000 0.644 206 E N 0.327 120.484 120.200 -0.072 0.000 2.241 206 E HA 0.367 4.717 4.350 0.001 0.000 0.263 206 E C -0.434 176.146 176.600 -0.034 0.000 0.882 206 E CA -0.797 55.580 56.400 -0.039 0.000 0.769 206 E CB 2.037 31.725 29.700 -0.019 0.000 1.185 206 E HN 0.500 nan 8.360 nan 0.000 0.415 207 R N 0.000 120.483 120.500 -0.028 0.000 2.786 207 R HA 0.000 4.340 4.340 0.001 0.000 0.208 207 R CA 0.000 56.086 56.100 -0.024 0.000 0.921 207 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 207 R HN 0.000 nan 8.270 nan 0.000 0.535