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 3h0l_1_Q DATA FIRST_RESID 3 DATA SEQUENCE EKYEAVIGLE IHVQMDTKTK MFCGCKVEFG AEPNTNVCPV CLGMPGALPI DATA SEQUENCE VNKRAVEYAI RASLALNCEV HEESVFARKH YFYPDLPKGY QISQYEKPLA DATA SEQUENCE TNGWVELNLP NGEKKKVRIR RLHIEEDAGK NIHEGDKTLV DLNRAGTPLM DATA SEQUENCE EIVTEPDIRT PEEARLFLEK LRNIMRYAGV SKADMEKGQL RCDINVSIRP DATA SEQUENCE KGSKEFGTRV EIKNVNSFRF VQKALEYEIE RQINVVEEGG EVVQETRTFD DATA SEQUENCE PQTGKTYPMR TKEEAEDYRY FPDPDLVPLK VKKEWIEEIK KNMPELPDQR DATA SEQUENCE FERLIKEYGL SEYEAGILVN HKEVGDFFEE AVRHFKEPKG IVNWLINDLL DATA SEQUENCE GLLRDKGISI EESPVKPEHL AELVKLIKEK VISTKIGKEV IKEMVETGKT DATA SEQUENCE PSQIVEEKGL 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.561 176.600 -0.065 0.000 1.382 3 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 3 E CB 0.000 29.717 29.700 0.028 0.000 0.812 4 K N 1.525 121.839 120.400 -0.143 0.000 2.217 4 K HA 0.034 4.354 4.320 0.000 0.000 0.202 4 K C 0.238 176.572 176.600 -0.444 0.000 1.051 4 K CA 0.946 57.018 56.287 -0.358 0.000 0.952 4 K CB 0.013 32.151 32.500 -0.604 0.000 0.736 4 K HN 0.328 nan 8.250 nan 0.000 0.453 5 Y N 0.749 121.034 120.300 -0.026 0.000 2.565 5 Y HA 0.352 4.902 4.550 0.000 0.000 0.325 5 Y C -0.078 175.804 175.900 -0.031 0.000 1.221 5 Y CA -1.106 56.977 58.100 -0.029 0.000 1.316 5 Y CB 1.113 39.556 38.460 -0.028 0.000 1.404 5 Y HN -0.143 nan 8.280 nan 0.000 0.527 6 E N 0.212 120.515 120.200 0.172 0.000 2.290 6 E HA 0.658 5.008 4.350 0.000 0.000 0.274 6 E C -1.685 174.948 176.600 0.055 0.000 0.889 6 E CA -0.895 55.547 56.400 0.069 0.000 0.760 6 E CB 1.621 31.335 29.700 0.023 0.000 1.206 6 E HN 0.730 nan 8.360 nan 0.000 0.419 7 A N 2.952 125.790 122.820 0.030 0.000 2.331 7 A HA 0.526 4.846 4.320 0.000 0.000 0.283 7 A C -0.645 176.950 177.584 0.018 0.000 1.142 7 A CA -0.448 51.599 52.037 0.016 0.000 0.812 7 A CB 0.884 19.886 19.000 0.004 0.000 1.074 7 A HN 0.310 nan 8.150 nan 0.000 0.497 8 V N 4.283 124.216 119.914 0.033 0.000 2.378 8 V HA 0.417 4.537 4.120 0.000 0.000 0.288 8 V C -0.466 175.652 176.094 0.040 0.000 1.016 8 V CA -0.009 62.327 62.300 0.061 0.000 0.840 8 V CB 0.750 32.658 31.823 0.141 0.000 0.994 8 V HN 0.717 nan 8.190 nan 0.000 0.431 9 I N 3.852 124.427 120.570 0.008 0.000 2.498 9 I HA 0.791 4.961 4.170 0.000 0.000 0.290 9 I C 0.511 176.590 176.117 -0.062 0.000 1.032 9 I CA -0.314 60.970 61.300 -0.026 0.000 1.073 9 I CB 2.244 40.219 38.000 -0.042 0.000 1.251 9 I HN 0.684 nan 8.210 nan 0.000 0.426 10 G N 6.233 114.993 108.800 -0.067 0.000 2.524 10 G HA2 0.832 4.792 3.960 0.000 0.000 0.310 10 G HA3 0.832 4.792 3.960 0.000 0.000 0.310 10 G C -1.250 173.591 174.900 -0.099 0.000 1.279 10 G CA -0.574 44.463 45.100 -0.104 0.000 0.974 10 G HN 0.412 nan 8.290 nan 0.000 0.484 11 L N 0.364 121.504 121.223 -0.138 0.000 2.354 11 L HA 0.585 4.925 4.340 0.000 0.000 0.269 11 L C -0.422 176.425 176.870 -0.038 0.000 1.005 11 L CA -0.854 53.939 54.840 -0.078 0.000 0.819 11 L CB 2.688 44.690 42.059 -0.094 0.000 1.311 11 L HN 0.467 nan 8.230 nan 0.000 0.423 12 E N 2.974 123.185 120.200 0.018 0.000 2.186 12 E HA 0.517 4.867 4.350 0.000 0.000 0.255 12 E C -1.340 175.304 176.600 0.073 0.000 0.881 12 E CA -0.383 56.032 56.400 0.025 0.000 0.752 12 E CB 2.058 31.798 29.700 0.067 0.000 1.176 12 E HN 0.319 nan 8.360 nan 0.000 0.421 13 I N 2.495 123.073 120.570 0.014 0.000 2.404 13 I HA 0.243 4.413 4.170 0.000 0.000 0.293 13 I C -0.590 175.499 176.117 -0.048 0.000 0.992 13 I CA -0.573 60.771 61.300 0.074 0.000 1.149 13 I CB 1.094 39.161 38.000 0.112 0.000 1.315 13 I HN 0.445 nan 8.210 nan 0.000 0.446 14 H N 4.586 123.691 119.070 0.058 0.000 2.504 14 H HA 0.613 5.169 4.556 0.000 0.000 0.322 14 H C -0.880 174.482 175.328 0.058 0.000 1.055 14 H CA -0.533 55.544 56.048 0.048 0.000 1.231 14 H CB 1.478 31.276 29.762 0.060 0.000 1.417 14 H HN 0.229 nan 8.280 nan 0.000 0.472 15 V N 4.044 124.029 119.914 0.118 0.000 2.409 15 V HA 0.175 4.295 4.120 0.000 0.000 0.291 15 V C 0.043 176.195 176.094 0.096 0.000 1.020 15 V CA -0.856 61.499 62.300 0.092 0.000 0.848 15 V CB 1.566 33.418 31.823 0.049 0.000 0.990 15 V HN 0.752 nan 8.190 nan 0.000 0.430 16 Q N 4.389 124.247 119.800 0.097 0.000 2.296 16 Q HA 0.406 4.746 4.340 0.000 0.000 0.262 16 Q C -0.457 175.597 176.000 0.090 0.000 0.981 16 Q CA -0.127 55.732 55.803 0.094 0.000 0.905 16 Q CB 0.858 29.652 28.738 0.092 0.000 1.186 16 Q HN 0.647 nan 8.270 nan 0.000 0.399 17 M N 2.457 122.118 119.600 0.101 0.000 2.185 17 M HA 0.049 4.529 4.480 0.000 0.000 0.357 17 M C 0.056 176.448 176.300 0.153 0.000 1.260 17 M CA -0.218 55.172 55.300 0.149 0.000 1.124 17 M CB 0.577 33.275 32.600 0.163 0.000 1.600 17 M HN 0.461 nan 8.290 nan 0.000 0.467 18 D N 3.070 123.599 120.400 0.214 0.000 2.885 18 D HA 0.028 4.668 4.640 0.000 0.000 0.234 18 D C -0.004 176.425 176.300 0.214 0.000 1.129 18 D CA -0.002 54.113 54.000 0.191 0.000 0.991 18 D CB 0.059 40.955 40.800 0.159 0.000 1.137 18 D HN 0.606 nan 8.370 nan 0.000 0.459 19 T N -2.481 112.127 114.554 0.089 0.000 2.902 19 T HA 0.279 4.629 4.350 0.000 0.000 0.280 19 T C 1.278 175.978 174.700 -0.001 0.000 0.992 19 T CA -0.737 61.346 62.100 -0.027 0.000 1.015 19 T CB 1.689 70.488 68.868 -0.115 0.000 1.044 19 T HN 0.036 nan 8.240 nan 0.000 0.520 20 K N -0.128 120.259 120.400 -0.022 0.000 2.228 20 K HA 0.102 4.422 4.320 0.000 0.000 0.202 20 K C 0.715 177.308 176.600 -0.010 0.000 1.051 20 K CA 0.629 56.913 56.287 -0.005 0.000 0.960 20 K CB 0.089 32.584 32.500 -0.009 0.000 0.743 20 K HN 0.523 nan 8.250 nan 0.000 0.458 21 T N 0.466 115.002 114.554 -0.030 0.000 2.916 21 T HA 0.277 4.627 4.350 0.000 0.000 0.292 21 T C -0.605 174.066 174.700 -0.048 0.000 1.055 21 T CA -0.765 61.314 62.100 -0.034 0.000 1.009 21 T CB 2.062 70.906 68.868 -0.040 0.000 1.118 21 T HN -0.087 nan 8.240 nan 0.000 0.497 22 K N 1.054 121.428 120.400 -0.042 0.000 2.143 22 K HA 0.177 4.497 4.320 0.000 0.000 0.239 22 K C 1.258 177.778 176.600 -0.133 0.000 1.048 22 K CA -0.409 55.843 56.287 -0.058 0.000 0.867 22 K CB 0.148 32.634 32.500 -0.024 0.000 1.088 22 K HN 0.409 nan 8.250 nan 0.000 0.510 23 M N 0.117 119.586 119.600 -0.218 0.000 2.175 23 M HA -0.001 4.479 4.480 0.000 0.000 0.264 23 M C 0.325 176.195 176.300 -0.718 0.000 1.063 23 M CA 1.853 56.832 55.300 -0.535 0.000 1.119 23 M CB 0.242 32.384 32.600 -0.764 0.000 1.377 23 M HN 0.545 nan 8.290 nan 0.000 0.415 24 F N -1.296 118.610 119.950 -0.072 0.000 2.781 24 F HA 0.295 4.822 4.527 0.000 0.000 0.322 24 F C 0.435 176.197 175.800 -0.064 0.000 1.108 24 F CA -0.860 57.084 58.000 -0.093 0.000 1.179 24 F CB -0.062 38.868 39.000 -0.116 0.000 1.072 24 F HN 0.269 nan 8.300 nan 0.000 0.545 25 C N -2.476 116.862 119.300 0.063 0.000 3.332 25 C HA 0.837 5.297 4.460 0.000 0.000 0.329 25 C C 1.280 176.270 174.990 -0.000 0.000 1.434 25 C CA -0.311 58.727 59.018 0.033 0.000 1.314 25 C CB 1.241 29.002 27.740 0.035 0.000 1.664 25 C HN 0.306 nan 8.230 nan 0.000 0.457 26 G N -0.360 108.439 108.800 -0.001 0.000 3.233 26 G HA2 0.322 4.282 3.960 0.000 0.000 0.227 26 G HA3 0.322 4.282 3.960 0.000 0.000 0.227 26 G C 0.391 175.286 174.900 -0.008 0.000 1.175 26 G CA 0.124 45.218 45.100 -0.009 0.000 0.781 26 G HN 0.997 nan 8.290 nan 0.000 0.542 27 C N 0.825 120.122 119.300 -0.006 0.000 2.657 27 C HA 0.289 4.749 4.460 0.000 0.000 0.404 27 C C 0.968 175.955 174.990 -0.006 0.000 1.291 27 C CA -0.750 58.265 59.018 -0.005 0.000 2.218 27 C CB 0.605 28.343 27.740 -0.003 0.000 2.687 27 C HN 0.357 nan 8.230 nan 0.000 0.634 28 K N 1.075 121.473 120.400 -0.002 0.000 2.326 28 K HA 0.325 4.645 4.320 0.000 0.000 0.275 28 K C -0.693 175.911 176.600 0.007 0.000 1.018 28 K CA -0.159 56.129 56.287 0.003 0.000 0.962 28 K CB 0.582 33.086 32.500 0.007 0.000 0.953 28 K HN 0.426 nan 8.250 nan 0.000 0.475 29 V N 4.466 124.388 119.914 0.014 0.000 2.364 29 V HA 0.140 4.260 4.120 0.000 0.000 0.272 29 V C -0.139 175.983 176.094 0.046 0.000 1.036 29 V CA -0.163 62.154 62.300 0.029 0.000 0.880 29 V CB 0.440 32.281 31.823 0.030 0.000 0.991 29 V HN 0.863 nan 8.190 nan 0.000 0.460 30 E N 4.544 124.776 120.200 0.054 0.000 2.372 30 E HA 0.469 4.819 4.350 0.000 0.000 0.279 30 E C -1.419 175.247 176.600 0.109 0.000 0.946 30 E CA -0.908 55.543 56.400 0.085 0.000 0.769 30 E CB 1.936 31.673 29.700 0.061 0.000 1.230 30 E HN 0.310 nan 8.360 nan 0.000 0.442 31 F N 1.594 121.548 119.950 0.008 0.000 2.396 31 F HA 0.457 4.984 4.527 0.000 0.000 0.343 31 F C 1.329 177.132 175.800 0.005 0.000 1.104 31 F CA 1.334 59.338 58.000 0.007 0.000 1.161 31 F CB 1.251 40.255 39.000 0.007 0.000 1.146 31 F HN 0.845 nan 8.300 nan 0.000 0.522 32 G N 3.915 112.367 108.800 -0.579 0.000 2.198 32 G HA2 -0.112 3.848 3.960 0.000 0.000 0.260 32 G HA3 -0.112 3.848 3.960 0.000 0.000 0.260 32 G C 0.085 174.903 174.900 -0.136 0.000 1.025 32 G CA 0.022 44.911 45.100 -0.351 0.000 0.769 32 G HN 1.153 nan 8.290 nan 0.000 0.507 33 A N -0.618 122.131 122.820 -0.117 0.000 2.327 33 A HA 0.632 4.952 4.320 0.000 0.000 0.255 33 A C 0.651 178.193 177.584 -0.070 0.000 1.099 33 A CA -0.015 51.984 52.037 -0.063 0.000 0.801 33 A CB 0.362 19.336 19.000 -0.044 0.000 1.062 33 A HN 0.530 nan 8.150 nan 0.000 0.496 34 E N 1.362 121.535 120.200 -0.045 0.000 2.414 34 E HA 0.139 4.489 4.350 0.000 0.000 0.263 34 E C -2.119 174.453 176.600 -0.046 0.000 1.000 34 E CA -1.396 54.979 56.400 -0.042 0.000 0.914 34 E CB 0.232 29.915 29.700 -0.028 0.000 0.948 34 E HN 0.377 nan 8.360 nan 0.000 0.444 35 P HA -0.149 nan 4.420 nan 0.000 0.264 35 P C -0.609 176.668 177.300 -0.039 0.000 1.183 35 P CA 0.295 63.365 63.100 -0.050 0.000 0.763 35 P CB 0.329 32.002 31.700 -0.046 0.000 0.807 36 N N 0.304 118.981 118.700 -0.038 0.000 2.727 36 N HA -0.156 4.584 4.740 0.000 0.000 0.249 36 N C 0.919 176.414 175.510 -0.025 0.000 1.048 36 N CA 1.538 54.570 53.050 -0.031 0.000 0.714 36 N CB -1.665 36.805 38.487 -0.029 0.000 0.959 36 N HN 0.659 nan 8.380 nan 0.000 0.544 37 T N -4.927 109.612 114.554 -0.026 0.000 3.018 37 T HA 0.072 4.422 4.350 0.000 0.000 0.246 37 T C 0.725 175.415 174.700 -0.016 0.000 1.026 37 T CA 0.098 62.186 62.100 -0.020 0.000 1.081 37 T CB 0.318 69.175 68.868 -0.018 0.000 0.970 37 T HN 0.027 nan 8.240 nan 0.000 0.475 38 N N 1.906 120.595 118.700 -0.017 0.000 3.298 38 N HA 0.490 5.230 4.740 0.000 0.000 0.292 38 N C -1.325 174.178 175.510 -0.011 0.000 1.271 38 N CA 0.084 53.127 53.050 -0.012 0.000 1.184 38 N CB 0.954 39.435 38.487 -0.011 0.000 1.452 38 N HN 0.262 nan 8.380 nan 0.000 0.534 39 V N 0.208 120.115 119.914 -0.011 0.000 3.087 39 V HA 0.602 4.722 4.120 0.000 0.000 0.306 39 V C -0.522 175.566 176.094 -0.010 0.000 1.187 39 V CA -0.724 61.569 62.300 -0.012 0.000 0.999 39 V CB 2.489 34.302 31.823 -0.017 0.000 1.049 39 V HN 0.641 nan 8.190 nan 0.000 0.431 40 C N 2.887 122.181 119.300 -0.010 0.000 3.320 40 C HA 0.604 5.064 4.460 0.000 0.000 0.335 40 C C -2.305 172.678 174.990 -0.011 0.000 1.430 40 C CA -1.083 57.930 59.018 -0.008 0.000 1.271 40 C CB 1.101 28.839 27.740 -0.004 0.000 1.609 40 C HN 0.590 nan 8.230 nan 0.000 0.457 41 P HA -0.067 nan 4.420 nan 0.000 0.218 41 P C 1.610 178.899 177.300 -0.018 0.000 1.148 41 P CA 1.469 64.561 63.100 -0.014 0.000 0.822 41 P CB 0.086 31.780 31.700 -0.009 0.000 0.784 42 V N 0.572 120.480 119.914 -0.010 0.000 2.239 42 V HA -0.248 3.872 4.120 0.000 0.000 0.242 42 V C 2.675 178.759 176.094 -0.017 0.000 1.038 42 V CA 2.283 64.577 62.300 -0.009 0.000 1.002 42 V CB -1.751 30.080 31.823 0.013 0.000 0.641 42 V HN 0.273 nan 8.190 nan 0.000 0.449 43 C N -0.398 118.900 119.300 -0.003 0.000 2.437 43 C HA 0.063 4.523 4.460 0.000 0.000 0.283 43 C C 2.233 177.205 174.990 -0.031 0.000 1.424 43 C CA 0.107 59.122 59.018 -0.005 0.000 1.782 43 C CB -1.764 25.981 27.740 0.009 0.000 1.833 43 C HN 0.533 nan 8.230 nan 0.000 0.532 44 L N 1.259 122.461 121.223 -0.035 0.000 2.592 44 L HA 0.260 4.600 4.340 0.000 0.000 0.227 44 L C 1.902 178.734 176.870 -0.063 0.000 1.127 44 L CA 0.781 55.595 54.840 -0.044 0.000 0.884 44 L CB -0.678 41.362 42.059 -0.032 0.000 1.065 44 L HN 0.579 nan 8.230 nan 0.000 0.457 45 G N 1.105 109.857 108.800 -0.080 0.000 2.295 45 G HA2 -0.318 3.642 3.960 0.000 0.000 0.287 45 G HA3 -0.318 3.642 3.960 0.000 0.000 0.287 45 G C 0.158 175.016 174.900 -0.071 0.000 1.055 45 G CA 0.119 45.153 45.100 -0.110 0.000 0.922 45 G HN 0.253 nan 8.290 nan 0.000 0.503 46 M N 0.175 119.747 119.600 -0.046 0.000 2.247 46 M HA 0.368 4.848 4.480 0.000 0.000 0.326 46 M C -1.695 174.594 176.300 -0.019 0.000 1.134 46 M CA -1.736 53.547 55.300 -0.028 0.000 1.136 46 M CB 0.641 33.229 32.600 -0.020 0.000 1.454 46 M HN -0.008 nan 8.290 nan 0.000 0.467 47 P HA 0.181 nan 4.420 nan 0.000 0.271 47 P C 0.370 177.671 177.300 0.003 0.000 1.220 47 P CA 0.382 63.483 63.100 0.002 0.000 0.768 47 P CB 0.553 32.257 31.700 0.006 0.000 0.848 48 G N 1.605 110.410 108.800 0.008 0.000 2.195 48 G HA2 -0.134 3.826 3.960 0.000 0.000 0.246 48 G HA3 -0.134 3.826 3.960 0.000 0.000 0.246 48 G C 0.337 175.238 174.900 0.003 0.000 0.984 48 G CA -0.020 45.084 45.100 0.007 0.000 0.633 48 G HN 0.873 nan 8.290 nan 0.000 0.525 49 A N 0.268 123.087 122.820 -0.002 0.000 2.331 49 A HA 0.815 5.135 4.320 0.000 0.000 0.283 49 A C 0.103 177.681 177.584 -0.011 0.000 1.142 49 A CA -0.132 51.901 52.037 -0.007 0.000 0.812 49 A CB 0.624 19.616 19.000 -0.014 0.000 1.074 49 A HN 0.805 nan 8.150 nan 0.000 0.497 50 L N 3.643 124.860 121.223 -0.011 0.000 2.342 50 L HA 0.521 4.861 4.340 0.000 0.000 0.271 50 L C -2.153 174.703 176.870 -0.024 0.000 1.008 50 L CA -2.096 52.731 54.840 -0.021 0.000 0.818 50 L CB 2.471 44.522 42.059 -0.014 0.000 1.296 50 L HN 0.527 nan 8.230 nan 0.000 0.427 51 P HA 0.382 nan 4.420 nan 0.000 0.284 51 P C -1.121 176.197 177.300 0.030 0.000 1.253 51 P CA -0.233 62.837 63.100 -0.049 0.000 0.800 51 P CB 1.355 32.844 31.700 -0.352 0.000 0.961 52 I N 2.647 123.293 120.570 0.127 0.000 2.439 52 I HA 0.158 4.328 4.170 0.000 0.000 0.285 52 I C 0.094 176.288 176.117 0.128 0.000 1.021 52 I CA -1.011 60.349 61.300 0.100 0.000 1.091 52 I CB 1.911 39.939 38.000 0.048 0.000 1.242 52 I HN 0.036 nan 8.210 nan 0.000 0.439 53 V N 5.401 125.382 119.914 0.112 0.000 2.557 53 V HA -0.052 4.068 4.120 0.000 0.000 0.301 53 V C 0.764 176.835 176.094 -0.039 0.000 1.026 53 V CA 0.046 62.350 62.300 0.008 0.000 1.137 53 V CB 0.186 32.051 31.823 0.071 0.000 0.917 53 V HN 0.756 nan 8.190 nan 0.000 0.484 54 N N 4.383 123.001 118.700 -0.136 0.000 2.420 54 N HA 0.044 4.784 4.740 0.000 0.000 0.262 54 N C 0.912 176.407 175.510 -0.025 0.000 1.144 54 N CA 0.072 53.065 53.050 -0.095 0.000 0.952 54 N CB 0.883 39.277 38.487 -0.155 0.000 1.081 54 N HN 0.718 nan 8.380 nan 0.000 0.480 55 K N 3.825 124.232 120.400 0.012 0.000 2.057 55 K HA -0.133 4.187 4.320 0.000 0.000 0.207 55 K C 1.866 178.529 176.600 0.104 0.000 1.049 55 K CA 1.178 57.520 56.287 0.092 0.000 0.931 55 K CB 0.057 32.586 32.500 0.048 0.000 0.714 55 K HN 0.531 nan 8.250 nan 0.000 0.440 56 R N -0.100 120.378 120.500 -0.036 0.000 2.092 56 R HA -0.084 4.256 4.340 0.000 0.000 0.231 56 R C 2.104 178.233 176.300 -0.285 0.000 1.119 56 R CA 1.298 57.281 56.100 -0.194 0.000 0.970 56 R CB -0.309 29.780 30.300 -0.352 0.000 0.864 56 R HN 0.293 nan 8.270 nan 0.000 0.440 57 A N 0.208 122.919 122.820 -0.183 0.000 1.883 57 A HA -0.153 4.167 4.320 0.000 0.000 0.217 57 A C 2.241 179.832 177.584 0.011 0.000 1.186 57 A CA 1.846 53.824 52.037 -0.099 0.000 0.624 57 A CB -0.709 18.229 19.000 -0.104 0.000 0.822 57 A HN 0.230 nan 8.150 nan 0.000 0.444 58 V N 0.111 120.063 119.914 0.064 0.000 2.295 58 V HA -0.276 3.844 4.120 0.000 0.000 0.246 58 V C 2.567 178.650 176.094 -0.018 0.000 1.049 58 V CA 2.312 64.674 62.300 0.103 0.000 1.024 58 V CB -0.734 31.236 31.823 0.245 0.000 0.648 58 V HN 0.800 nan 8.190 nan 0.000 0.447 59 E N -0.667 119.555 120.200 0.037 0.000 2.085 59 E HA -0.259 4.091 4.350 0.000 0.000 0.194 59 E C 2.250 178.889 176.600 0.065 0.000 0.994 59 E CA 1.740 58.111 56.400 -0.048 0.000 0.801 59 E CB -0.171 29.658 29.700 0.215 0.000 0.743 59 E HN 0.641 nan 8.360 nan 0.000 0.453 60 Y N 0.078 120.347 120.300 -0.053 0.000 2.200 60 Y HA -0.007 4.543 4.550 0.000 0.000 0.290 60 Y C 2.381 178.238 175.900 -0.072 0.000 1.137 60 Y CA 0.804 58.874 58.100 -0.050 0.000 1.163 60 Y CB -0.999 37.451 38.460 -0.017 0.000 0.988 60 Y HN 0.168 nan 8.280 nan 0.000 0.518 61 A N -0.173 122.709 122.820 0.103 0.000 1.969 61 A HA -0.111 4.209 4.320 0.000 0.000 0.218 61 A C 2.318 179.872 177.584 -0.050 0.000 1.169 61 A CA 1.285 53.337 52.037 0.024 0.000 0.635 61 A CB -0.977 18.047 19.000 0.040 0.000 0.810 61 A HN 0.409 nan 8.150 nan 0.000 0.445 62 I N -0.935 119.567 120.570 -0.115 0.000 2.142 62 I HA -0.254 3.916 4.170 0.000 0.000 0.240 62 I C 2.659 178.678 176.117 -0.163 0.000 1.078 62 I CA 1.749 62.933 61.300 -0.193 0.000 1.343 62 I CB -0.291 37.480 38.000 -0.382 0.000 1.046 62 I HN 0.363 nan 8.210 nan 0.000 0.405 63 R N 1.210 121.626 120.500 -0.139 0.000 2.083 63 R HA -0.221 4.119 4.340 0.000 0.000 0.237 63 R C 2.341 178.569 176.300 -0.119 0.000 1.137 63 R CA 1.874 57.901 56.100 -0.121 0.000 0.951 63 R CB -0.349 29.892 30.300 -0.098 0.000 0.851 63 R HN 0.374 nan 8.270 nan 0.000 0.434 64 A N -0.053 122.706 122.820 -0.102 0.000 1.902 64 A HA -0.130 4.190 4.320 0.000 0.000 0.217 64 A C 2.216 179.732 177.584 -0.112 0.000 1.181 64 A CA 1.885 53.861 52.037 -0.101 0.000 0.623 64 A CB -0.591 18.365 19.000 -0.073 0.000 0.818 64 A HN 0.455 nan 8.150 nan 0.000 0.443 65 S N -0.122 115.514 115.700 -0.107 0.000 2.370 65 S HA -0.122 4.348 4.470 0.000 0.000 0.226 65 S C 1.823 176.332 174.600 -0.152 0.000 1.033 65 S CA 1.557 59.688 58.200 -0.115 0.000 1.011 65 S CB -0.444 62.695 63.200 -0.101 0.000 0.852 65 S HN 0.520 nan 8.310 nan 0.000 0.457 66 L N 0.914 122.043 121.223 -0.157 0.000 2.056 66 L HA -0.061 4.279 4.340 0.000 0.000 0.207 66 L C 2.752 179.499 176.870 -0.205 0.000 1.078 66 L CA 1.110 55.846 54.840 -0.174 0.000 0.749 66 L CB -0.658 41.312 42.059 -0.148 0.000 0.901 66 L HN 0.317 nan 8.230 nan 0.000 0.433 67 A N -0.050 122.662 122.820 -0.180 0.000 2.019 67 A HA -0.092 4.228 4.320 0.000 0.000 0.219 67 A C 1.990 179.422 177.584 -0.253 0.000 1.164 67 A CA 1.132 53.054 52.037 -0.192 0.000 0.644 67 A CB -0.523 18.389 19.000 -0.147 0.000 0.805 67 A HN 0.426 nan 8.150 nan 0.000 0.449 68 L N -0.771 120.304 121.223 -0.248 0.000 2.629 68 L HA 0.092 4.432 4.340 0.000 0.000 0.230 68 L C -0.007 176.605 176.870 -0.429 0.000 1.151 68 L CA -0.137 54.532 54.840 -0.286 0.000 0.924 68 L CB -0.526 41.432 42.059 -0.168 0.000 1.137 68 L HN 0.405 nan 8.230 nan 0.000 0.457 69 N N -1.199 117.204 118.700 -0.495 0.000 2.776 69 N HA -0.166 4.574 4.740 0.000 0.000 0.250 69 N C 0.046 175.339 175.510 -0.361 0.000 1.112 69 N CA 0.574 53.226 53.050 -0.663 0.000 0.733 69 N CB -1.934 35.555 38.487 -1.662 0.000 1.097 69 N HN 0.318 nan 8.380 nan 0.000 0.558 70 C N 1.081 120.247 119.300 -0.223 0.000 2.520 70 C HA 0.253 4.713 4.460 0.000 0.000 0.376 70 C C 1.499 176.409 174.990 -0.133 0.000 1.268 70 C CA -0.608 58.336 59.018 -0.124 0.000 2.414 70 C CB 1.015 28.698 27.740 -0.095 0.000 2.521 70 C HN 0.309 nan 8.230 nan 0.000 0.618 71 E N 1.211 121.333 120.200 -0.130 0.000 2.217 71 E HA 0.286 4.637 4.350 0.000 0.000 0.279 71 E C -0.754 175.630 176.600 -0.358 0.000 1.068 71 E CA 0.034 56.295 56.400 -0.232 0.000 0.882 71 E CB 0.371 29.923 29.700 -0.247 0.000 1.039 71 E HN 0.421 nan 8.360 nan 0.000 0.418 72 V N 6.802 126.545 119.914 -0.284 0.000 2.461 72 V HA 0.117 4.237 4.120 0.000 0.000 0.275 72 V C 0.161 176.085 176.094 -0.284 0.000 1.047 72 V CA -0.475 61.687 62.300 -0.231 0.000 0.955 72 V CB 0.638 32.371 31.823 -0.149 0.000 0.988 72 V HN 0.676 nan 8.190 nan 0.000 0.471 73 H N 4.028 123.075 119.070 -0.039 0.000 2.562 73 H HA 0.202 4.758 4.556 0.000 0.000 0.314 73 H C 0.915 176.230 175.328 -0.020 0.000 1.079 73 H CA -0.308 55.723 56.048 -0.029 0.000 1.349 73 H CB 1.790 31.530 29.762 -0.037 0.000 1.432 73 H HN 0.732 nan 8.280 nan 0.000 0.479 74 E N 2.494 122.749 120.200 0.092 0.000 2.160 74 E HA -0.149 4.201 4.350 0.000 0.000 0.195 74 E C 0.025 176.669 176.600 0.073 0.000 0.991 74 E CA 0.954 57.396 56.400 0.070 0.000 0.810 74 E CB 0.474 30.210 29.700 0.060 0.000 0.742 74 E HN 0.629 nan 8.360 nan 0.000 0.466 75 E N 0.278 120.519 120.200 0.068 0.000 2.224 75 E HA 0.242 4.592 4.350 0.000 0.000 0.265 75 E C -1.432 175.165 176.600 -0.005 0.000 0.878 75 E CA -0.452 55.968 56.400 0.033 0.000 0.759 75 E CB 1.448 31.162 29.700 0.024 0.000 1.164 75 E HN 0.073 nan 8.360 nan 0.000 0.414 76 S N 1.603 117.275 115.700 -0.048 0.000 2.618 76 S HA 0.704 5.174 4.470 0.000 0.000 0.277 76 S C -1.121 173.364 174.600 -0.193 0.000 1.138 76 S CA -0.757 57.365 58.200 -0.131 0.000 0.844 76 S CB 1.869 64.980 63.200 -0.148 0.000 1.127 76 S HN 0.213 nan 8.310 nan 0.000 0.474 77 V N 1.744 121.515 119.914 -0.239 0.000 2.577 77 V HA 0.474 4.594 4.120 0.000 0.000 0.303 77 V C -1.154 174.790 176.094 -0.251 0.000 1.042 77 V CA -0.685 61.504 62.300 -0.185 0.000 0.872 77 V CB 1.231 33.007 31.823 -0.079 0.000 0.998 77 V HN 0.891 nan 8.190 nan 0.000 0.423 78 F N 3.232 123.184 119.950 0.003 0.000 2.504 78 F HA 0.573 5.100 4.527 0.000 0.000 0.369 78 F C 0.854 176.601 175.800 -0.088 0.000 1.082 78 F CA 0.269 58.263 58.000 -0.010 0.000 1.216 78 F CB 0.845 39.855 39.000 0.017 0.000 1.108 78 F HN 0.608 nan 8.300 nan 0.000 0.554 79 A N 4.980 127.854 122.820 0.090 0.000 2.356 79 A HA 0.742 5.062 4.320 0.000 0.000 0.323 79 A C -0.400 177.138 177.584 -0.077 0.000 1.119 79 A CA -1.010 51.025 52.037 -0.003 0.000 0.790 79 A CB 1.077 20.153 19.000 0.127 0.000 1.273 79 A HN 0.777 nan 8.150 nan 0.000 0.452 80 R N 1.054 121.387 120.500 -0.278 0.000 2.221 80 R HA 0.309 4.649 4.340 0.000 0.000 0.327 80 R C -0.458 175.657 176.300 -0.308 0.000 1.033 80 R CA -0.256 55.581 56.100 -0.438 0.000 0.887 80 R CB 1.094 30.839 30.300 -0.925 0.000 1.057 80 R HN 0.644 nan 8.270 nan 0.000 0.455 81 K N 3.370 123.606 120.400 -0.274 0.000 2.334 81 K HA 0.167 4.487 4.320 0.000 0.000 0.265 81 K C -1.049 175.458 176.600 -0.155 0.000 1.039 81 K CA -0.627 55.459 56.287 -0.334 0.000 0.920 81 K CB 0.524 32.852 32.500 -0.287 0.000 1.160 81 K HN 0.548 nan 8.250 nan 0.000 0.451 82 H N 3.203 122.309 119.070 0.060 0.000 2.580 82 H HA 0.279 4.835 4.556 0.000 0.000 0.322 82 H C -0.964 174.546 175.328 0.303 0.000 1.082 82 H CA 0.149 56.265 56.048 0.115 0.000 1.383 82 H CB 0.543 30.340 29.762 0.058 0.000 1.450 82 H HN 0.548 nan 8.280 nan 0.000 0.505 83 Y N -0.056 120.288 120.300 0.074 0.000 2.620 83 Y HA 0.418 4.968 4.550 0.000 0.000 0.331 83 Y C -2.243 173.629 175.900 -0.047 0.000 1.173 83 Y CA -1.722 56.430 58.100 0.087 0.000 1.076 83 Y CB 0.507 39.095 38.460 0.212 0.000 1.336 83 Y HN 0.358 nan 8.280 nan 0.000 0.459 84 F N 3.305 123.426 119.950 0.284 0.000 2.385 84 F HA 0.629 5.156 4.527 0.000 0.000 0.360 84 F C -0.833 175.166 175.800 0.332 0.000 1.122 84 F CA -0.437 57.672 58.000 0.182 0.000 1.090 84 F CB 1.132 40.214 39.000 0.136 0.000 1.150 84 F HN 0.576 nan 8.300 nan 0.000 0.472 85 Y N 4.855 125.272 120.300 0.194 0.000 2.474 85 Y HA 0.280 4.830 4.550 0.000 0.000 0.326 85 Y C -2.185 173.766 175.900 0.085 0.000 1.160 85 Y CA -2.216 55.995 58.100 0.184 0.000 1.056 85 Y CB 2.033 40.667 38.460 0.289 0.000 1.330 85 Y HN 0.240 nan 8.280 nan 0.000 0.447 86 P HA -0.165 nan 4.420 nan 0.000 0.217 86 P C 0.574 177.836 177.300 -0.064 0.000 1.148 86 P CA 2.084 65.081 63.100 -0.170 0.000 0.828 86 P CB 0.253 31.788 31.700 -0.275 0.000 0.783 87 D N -1.632 118.789 120.400 0.035 0.000 2.328 87 D HA 0.014 4.654 4.640 0.000 0.000 0.226 87 D C 0.180 176.513 176.300 0.055 0.000 1.066 87 D CA 0.025 54.072 54.000 0.078 0.000 0.861 87 D CB -0.542 40.345 40.800 0.146 0.000 0.912 87 D HN 0.133 nan 8.370 nan 0.000 0.521 88 L N 0.918 122.148 121.223 0.012 0.000 2.384 88 L HA 0.391 4.731 4.340 0.000 0.000 0.261 88 L C -2.068 174.691 176.870 -0.184 0.000 1.024 88 L CA -1.874 52.892 54.840 -0.124 0.000 0.899 88 L CB 1.872 43.755 42.059 -0.293 0.000 1.243 88 L HN -0.324 nan 8.230 nan 0.000 0.449 89 P HA -0.105 nan 4.420 nan 0.000 0.220 89 P C 0.491 177.647 177.300 -0.240 0.000 1.148 89 P CA 1.361 64.364 63.100 -0.161 0.000 0.803 89 P CB 0.222 31.846 31.700 -0.125 0.000 0.782 90 K N -2.170 117.985 120.400 -0.407 0.000 2.361 90 K HA 0.293 4.613 4.320 0.000 0.000 0.194 90 K C 1.255 177.490 176.600 -0.607 0.000 1.032 90 K CA 0.655 56.583 56.287 -0.598 0.000 1.048 90 K CB -0.032 31.807 32.500 -1.101 0.000 0.842 90 K HN 0.104 nan 8.250 nan 0.000 0.526 91 G N 1.611 110.090 108.800 -0.535 0.000 2.159 91 G HA2 -0.289 3.671 3.960 0.000 0.000 0.256 91 G HA3 -0.289 3.671 3.960 0.000 0.000 0.256 91 G C -0.225 174.409 174.900 -0.444 0.000 0.977 91 G CA 0.780 45.543 45.100 -0.562 0.000 0.652 91 G HN 0.452 nan 8.290 nan 0.000 0.531 92 Y N -2.682 117.375 120.300 -0.406 0.000 2.609 92 Y HA 0.798 5.348 4.550 0.000 0.000 0.336 92 Y C -0.632 175.056 175.900 -0.353 0.000 1.129 92 Y CA -1.358 56.471 58.100 -0.451 0.000 1.040 92 Y CB 0.992 39.075 38.460 -0.628 0.000 1.310 92 Y HN 0.194 nan 8.280 nan 0.000 0.460 93 Q N 2.316 122.085 119.800 -0.051 0.000 2.316 93 Q HA 0.557 4.897 4.340 0.000 0.000 0.264 93 Q C -1.451 174.613 176.000 0.107 0.000 0.987 93 Q CA -0.921 54.896 55.803 0.023 0.000 0.852 93 Q CB 1.578 30.368 28.738 0.087 0.000 1.287 93 Q HN 0.842 nan 8.270 nan 0.000 0.448 94 I N 3.586 124.228 120.570 0.120 0.000 2.337 94 I HA 0.123 4.293 4.170 0.000 0.000 0.291 94 I C 0.350 176.623 176.117 0.260 0.000 1.046 94 I CA 0.279 61.631 61.300 0.086 0.000 1.324 94 I CB 0.761 38.634 38.000 -0.212 0.000 1.409 94 I HN 0.692 nan 8.210 nan 0.000 0.494 95 S N 4.994 120.839 115.700 0.242 0.000 3.642 95 S HA 0.604 5.074 4.470 0.000 0.000 0.312 95 S C -0.750 173.940 174.600 0.150 0.000 1.117 95 S CA -0.942 57.424 58.200 0.276 0.000 1.104 95 S CB 1.364 64.685 63.200 0.202 0.000 1.397 95 S HN 0.541 nan 8.310 nan 0.000 0.756 96 Q N -0.967 118.716 119.800 -0.194 0.000 2.433 96 Q HA 0.603 4.943 4.340 0.000 0.000 0.279 96 Q C -1.280 174.516 176.000 -0.340 0.000 1.105 96 Q CA -0.740 54.903 55.803 -0.267 0.000 0.815 96 Q CB 1.987 30.548 28.738 -0.294 0.000 1.403 96 Q HN 0.690 nan 8.270 nan 0.000 0.435 97 Y N 0.701 120.781 120.300 -0.366 0.000 2.473 97 Y HA 0.284 4.834 4.550 0.000 0.000 0.094 97 Y C -0.436 175.280 175.900 -0.306 0.000 0.933 97 Y CA -0.366 57.474 58.100 -0.433 0.000 1.798 97 Y CB 0.179 38.278 38.460 -0.602 0.000 1.118 97 Y HN 0.630 nan 8.280 nan 0.000 0.223 98 E N 2.050 121.839 120.200 -0.685 0.000 2.404 98 E HA 0.168 4.518 4.350 0.000 0.000 0.261 98 E C -0.757 175.676 176.600 -0.278 0.000 1.074 98 E CA 0.471 56.576 56.400 -0.492 0.000 0.917 98 E CB 0.205 29.651 29.700 -0.424 0.000 0.965 98 E HN 0.286 nan 8.360 nan 0.000 0.433 99 K N -0.105 120.140 120.400 -0.258 0.000 3.239 99 K HA -0.129 4.191 4.320 0.000 0.000 0.270 99 K C -2.490 173.984 176.600 -0.209 0.000 1.049 99 K CA 0.084 56.232 56.287 -0.231 0.000 0.769 99 K CB -1.371 31.027 32.500 -0.170 0.000 1.305 99 K HN 0.423 nan 8.250 nan 0.000 0.469 100 P HA 0.022 nan 4.420 nan 0.000 0.276 100 P C 0.862 178.138 177.300 -0.039 0.000 1.261 100 P CA -0.654 62.392 63.100 -0.089 0.000 0.800 100 P CB 0.730 32.439 31.700 0.015 0.000 1.066 101 L N 0.721 121.952 121.223 0.014 0.000 1.989 101 L HA -0.003 4.337 4.340 0.000 0.000 0.211 101 L C 0.798 177.767 176.870 0.164 0.000 1.071 101 L CA 2.283 57.152 54.840 0.048 0.000 0.749 101 L CB -1.228 40.841 42.059 0.015 0.000 0.890 101 L HN 0.564 nan 8.230 nan 0.000 0.431 102 A N -2.658 120.251 122.820 0.149 0.000 2.515 102 A HA 0.751 5.071 4.320 0.000 0.000 0.296 102 A C -0.506 177.164 177.584 0.143 0.000 1.094 102 A CA -0.171 51.940 52.037 0.124 0.000 0.718 102 A CB 1.538 20.536 19.000 -0.003 0.000 1.307 102 A HN 0.109 nan 8.150 nan 0.000 0.408 103 T N -0.024 114.605 114.554 0.126 0.000 2.802 103 T HA 0.477 4.827 4.350 0.000 0.000 0.311 103 T C -0.860 173.886 174.700 0.077 0.000 1.405 103 T CA -0.227 61.959 62.100 0.144 0.000 1.016 103 T CB 0.935 69.990 68.868 0.311 0.000 1.352 103 T HN 1.042 nan 8.240 nan 0.000 0.498 104 N N 0.517 119.263 118.700 0.076 0.000 2.671 104 N HA -0.118 4.622 4.740 0.000 0.000 0.261 104 N C -0.019 175.552 175.510 0.101 0.000 1.053 104 N CA 0.969 54.070 53.050 0.085 0.000 0.732 104 N CB -0.534 38.003 38.487 0.083 0.000 0.887 104 N HN 0.805 nan 8.380 nan 0.000 0.546 105 G N -0.631 108.224 108.800 0.090 0.000 2.938 105 G HA2 0.784 4.744 3.960 0.000 0.000 0.258 105 G HA3 0.784 4.744 3.960 0.000 0.000 0.258 105 G C -1.026 174.012 174.900 0.231 0.000 1.356 105 G CA -0.313 44.829 45.100 0.070 0.000 1.052 105 G HN 0.438 nan 8.290 nan 0.000 0.550 106 W N -1.482 119.826 121.300 0.013 0.000 3.419 106 W HA 0.631 5.291 4.660 0.000 0.000 0.298 106 W C -2.137 174.402 176.519 0.033 0.000 1.260 106 W CA -1.352 56.010 57.345 0.028 0.000 1.199 106 W CB 0.756 30.222 29.460 0.011 0.000 1.349 106 W HN 0.440 nan 8.180 nan 0.000 0.557 107 V N 2.697 122.824 119.914 0.354 0.000 2.604 107 V HA 0.397 4.517 4.120 0.000 0.000 0.305 107 V C -0.463 175.825 176.094 0.323 0.000 1.043 107 V CA -0.917 61.520 62.300 0.229 0.000 0.888 107 V CB 1.587 33.507 31.823 0.161 0.000 0.995 107 V HN 0.649 nan 8.190 nan 0.000 0.429 108 E N 3.305 123.647 120.200 0.237 0.000 2.146 108 E HA 0.450 4.800 4.350 0.000 0.000 0.282 108 E C -1.539 175.090 176.600 0.049 0.000 0.989 108 E CA -0.735 55.758 56.400 0.155 0.000 0.799 108 E CB 1.241 31.030 29.700 0.148 0.000 1.088 108 E HN 0.385 nan 8.360 nan 0.000 0.397 109 L N 4.414 125.665 121.223 0.046 0.000 2.307 109 L HA 0.302 4.642 4.340 0.000 0.000 0.282 109 L C 0.023 176.877 176.870 -0.026 0.000 1.051 109 L CA -0.386 54.457 54.840 0.005 0.000 0.804 109 L CB 1.282 43.366 42.059 0.041 0.000 1.197 109 L HN 0.500 nan 8.230 nan 0.000 0.431 110 N N 4.296 122.958 118.700 -0.062 0.000 2.425 110 N HA 0.420 5.160 4.740 0.000 0.000 0.268 110 N C -0.796 174.686 175.510 -0.048 0.000 0.991 110 N CA -0.428 52.580 53.050 -0.071 0.000 0.931 110 N CB 1.684 40.091 38.487 -0.133 0.000 1.130 110 N HN 0.402 nan 8.380 nan 0.000 0.493 111 L N 3.368 124.573 121.223 -0.029 0.000 2.399 111 L HA 0.365 4.705 4.340 0.000 0.000 0.265 111 L C -0.838 176.025 176.870 -0.012 0.000 1.089 111 L CA -1.627 53.203 54.840 -0.017 0.000 0.802 111 L CB 0.832 42.885 42.059 -0.010 0.000 1.180 111 L HN 0.292 nan 8.230 nan 0.000 0.454 112 P HA -0.173 nan 4.420 nan 0.000 0.215 112 P C 0.720 178.023 177.300 0.005 0.000 1.157 112 P CA 1.410 64.511 63.100 0.003 0.000 0.868 112 P CB -0.230 31.473 31.700 0.005 0.000 0.788 113 N N -0.256 118.445 118.700 0.002 0.000 2.635 113 N HA -0.071 4.669 4.740 0.000 0.000 0.191 113 N C 1.398 176.910 175.510 0.004 0.000 1.155 113 N CA 1.451 54.502 53.050 0.002 0.000 0.927 113 N CB -1.192 37.295 38.487 -0.000 0.000 0.976 113 N HN 0.347 nan 8.380 nan 0.000 0.448 114 G N -0.176 108.626 108.800 0.004 0.000 2.194 114 G HA2 -0.281 3.680 3.960 0.000 0.000 0.236 114 G HA3 -0.281 3.680 3.960 0.000 0.000 0.236 114 G C -0.253 174.648 174.900 0.001 0.000 0.987 114 G CA 0.230 45.334 45.100 0.007 0.000 0.635 114 G HN 0.717 nan 8.290 nan 0.000 0.520 115 E N 0.540 120.737 120.200 -0.005 0.000 2.318 115 E HA 0.683 5.033 4.350 0.000 0.000 0.265 115 E C -0.420 176.171 176.600 -0.015 0.000 1.069 115 E CA -0.617 55.777 56.400 -0.009 0.000 0.893 115 E CB 1.336 31.030 29.700 -0.010 0.000 1.076 115 E HN 0.251 nan 8.360 nan 0.000 0.414 116 K N 1.194 121.584 120.400 -0.017 0.000 2.221 116 K HA 0.318 4.638 4.320 0.000 0.000 0.258 116 K C -0.518 176.071 176.600 -0.018 0.000 0.944 116 K CA -0.682 55.594 56.287 -0.019 0.000 0.823 116 K CB 1.877 34.365 32.500 -0.020 0.000 1.113 116 K HN 0.343 nan 8.250 nan 0.000 0.431 117 K N 2.476 122.871 120.400 -0.009 0.000 2.435 117 K HA 0.362 4.682 4.320 0.000 0.000 0.251 117 K C -1.292 175.317 176.600 0.015 0.000 0.954 117 K CA -0.765 55.519 56.287 -0.006 0.000 0.820 117 K CB 1.642 34.142 32.500 0.000 0.000 1.292 117 K HN 0.378 nan 8.250 nan 0.000 0.436 118 K N 1.764 122.165 120.400 0.003 0.000 2.182 118 K HA 0.398 4.718 4.320 0.000 0.000 0.262 118 K C -1.193 175.446 176.600 0.065 0.000 0.957 118 K CA -0.791 55.520 56.287 0.041 0.000 0.842 118 K CB 2.004 34.470 32.500 -0.056 0.000 1.099 118 K HN 0.248 nan 8.250 nan 0.000 0.438 119 V N 3.989 123.987 119.914 0.140 0.000 2.384 119 V HA 0.380 4.500 4.120 0.000 0.000 0.287 119 V C -0.017 176.171 176.094 0.156 0.000 1.020 119 V CA -0.990 61.366 62.300 0.093 0.000 0.850 119 V CB 1.264 33.116 31.823 0.049 0.000 0.987 119 V HN 0.704 nan 8.190 nan 0.000 0.436 120 R N 4.103 124.659 120.500 0.092 0.000 2.490 120 R HA 0.430 4.770 4.340 0.000 0.000 0.280 120 R C -0.681 175.672 176.300 0.089 0.000 1.077 120 R CA -0.532 55.643 56.100 0.126 0.000 1.065 120 R CB 0.732 31.080 30.300 0.079 0.000 1.003 120 R HN 0.480 nan 8.270 nan 0.000 0.470 121 I N 3.644 124.284 120.570 0.116 0.000 2.304 121 I HA 0.103 4.273 4.170 0.000 0.000 0.291 121 I C 1.547 177.692 176.117 0.046 0.000 1.018 121 I CA -0.002 61.341 61.300 0.072 0.000 1.260 121 I CB 1.172 39.210 38.000 0.064 0.000 1.390 121 I HN 0.683 nan 8.210 nan 0.000 0.475 122 R N 6.634 127.145 120.500 0.018 0.000 2.062 122 R HA 0.022 4.362 4.340 0.000 0.000 0.229 122 R C 0.544 176.856 176.300 0.020 0.000 1.128 122 R CA 1.161 57.268 56.100 0.012 0.000 0.960 122 R CB 0.424 30.718 30.300 -0.010 0.000 0.855 122 R HN 0.754 nan 8.270 nan 0.000 0.432 123 R N -0.679 119.826 120.500 0.009 0.000 2.692 123 R HA 0.337 4.677 4.340 0.000 0.000 0.269 123 R C -2.029 174.256 176.300 -0.025 0.000 1.030 123 R CA -0.821 55.288 56.100 0.016 0.000 0.882 123 R CB 0.847 31.172 30.300 0.042 0.000 1.250 123 R HN 0.140 nan 8.270 nan 0.000 0.465 124 L N 3.051 124.266 121.223 -0.013 0.000 2.439 124 L HA 0.561 4.901 4.340 0.000 0.000 0.270 124 L C -1.056 175.816 176.870 0.004 0.000 0.972 124 L CA -0.505 54.296 54.840 -0.065 0.000 0.836 124 L CB 1.684 43.713 42.059 -0.049 0.000 1.255 124 L HN 0.932 nan 8.230 nan 0.000 0.404 125 H N 3.867 122.932 119.070 -0.010 0.000 2.894 125 H HA 0.568 5.124 4.556 0.000 0.000 0.368 125 H C -1.330 174.023 175.328 0.042 0.000 1.181 125 H CA -1.199 54.850 56.048 0.001 0.000 1.146 125 H CB 2.001 31.760 29.762 -0.005 0.000 1.839 125 H HN 0.480 nan 8.280 nan 0.000 0.557 126 I N 1.701 122.464 120.570 0.321 0.000 2.385 126 I HA 0.233 4.403 4.170 0.000 0.000 0.294 126 I C -0.131 176.271 176.117 0.476 0.000 0.988 126 I CA -0.238 61.258 61.300 0.327 0.000 1.265 126 I CB 1.469 39.680 38.000 0.352 0.000 1.388 126 I HN 0.721 nan 8.210 nan 0.000 0.480 127 E N 5.020 125.449 120.200 0.382 0.000 2.423 127 E HA 0.413 4.763 4.350 0.000 0.000 0.280 127 E C -1.647 175.116 176.600 0.272 0.000 1.030 127 E CA -1.086 55.551 56.400 0.395 0.000 0.812 127 E CB 1.666 31.617 29.700 0.417 0.000 1.313 127 E HN 0.638 nan 8.360 nan 0.000 0.456 128 E N 1.356 121.737 120.200 0.301 0.000 2.248 128 E HA 0.326 4.676 4.350 0.000 0.000 0.272 128 E C -0.855 175.849 176.600 0.174 0.000 1.008 128 E CA -0.811 55.716 56.400 0.212 0.000 0.856 128 E CB 1.339 31.235 29.700 0.326 0.000 1.120 128 E HN 0.410 nan 8.360 nan 0.000 0.397 129 D N 0.611 121.084 120.400 0.122 0.000 2.354 129 D HA 0.365 5.005 4.640 0.000 0.000 0.247 129 D C -0.579 175.768 176.300 0.077 0.000 1.138 129 D CA -0.267 53.793 54.000 0.100 0.000 0.958 129 D CB 1.556 42.404 40.800 0.080 0.000 1.144 129 D HN 0.582 nan 8.370 nan 0.000 0.458 130 A N 0.956 123.818 122.820 0.070 0.000 2.240 130 A HA 0.665 4.985 4.320 0.000 0.000 0.292 130 A C 0.770 178.381 177.584 0.046 0.000 1.121 130 A CA 0.088 52.158 52.037 0.056 0.000 0.851 130 A CB 0.188 19.245 19.000 0.096 0.000 1.167 130 A HN 0.517 nan 8.150 nan 0.000 0.503 131 G N -0.942 107.880 108.800 0.037 0.000 2.494 131 G HA2 0.476 4.436 3.960 0.000 0.000 0.270 131 G HA3 0.476 4.436 3.960 0.000 0.000 0.270 131 G C -0.198 174.722 174.900 0.034 0.000 1.423 131 G CA -0.077 45.036 45.100 0.022 0.000 1.055 131 G HN 0.882 nan 8.290 nan 0.000 0.536 132 K N -0.483 119.922 120.400 0.008 0.000 2.378 132 K HA 0.381 4.701 4.320 0.000 0.000 0.252 132 K C -1.118 175.464 176.600 -0.030 0.000 0.931 132 K CA -0.757 55.532 56.287 0.003 0.000 0.794 132 K CB 1.255 33.745 32.500 -0.018 0.000 1.181 132 K HN 0.331 nan 8.250 nan 0.000 0.425 133 N N 3.354 122.030 118.700 -0.039 0.000 2.456 133 N HA 0.410 5.150 4.740 0.000 0.000 0.288 133 N C -0.927 174.430 175.510 -0.256 0.000 1.059 133 N CA -0.302 52.661 53.050 -0.145 0.000 0.946 133 N CB 1.057 39.457 38.487 -0.146 0.000 1.150 133 N HN 0.534 nan 8.380 nan 0.000 0.479 134 I N 1.663 122.062 120.570 -0.285 0.000 2.433 134 I HA 0.218 4.388 4.170 0.000 0.000 0.292 134 I C -0.439 175.467 176.117 -0.351 0.000 1.001 134 I CA -0.728 60.406 61.300 -0.276 0.000 1.119 134 I CB 1.036 38.963 38.000 -0.122 0.000 1.289 134 I HN 0.429 nan 8.210 nan 0.000 0.438 135 H N 4.338 123.415 119.070 0.011 0.000 2.473 135 H HA 0.508 5.064 4.556 0.000 0.000 0.327 135 H C -0.776 174.554 175.328 0.003 0.000 1.105 135 H CA -0.648 55.404 56.048 0.007 0.000 1.280 135 H CB 1.167 30.937 29.762 0.013 0.000 1.450 135 H HN 0.439 nan 8.280 nan 0.000 0.492 136 E N 2.769 123.033 120.200 0.105 0.000 2.432 136 E HA 0.385 4.735 4.350 0.000 0.000 0.272 136 E C 0.312 176.939 176.600 0.044 0.000 0.937 136 E CA 0.099 56.531 56.400 0.054 0.000 0.812 136 E CB 0.265 29.979 29.700 0.023 0.000 1.377 136 E HN 0.932 nan 8.360 nan 0.000 0.399 137 G N 4.437 113.260 108.800 0.039 0.000 2.531 137 G HA2 -0.354 3.606 3.960 0.000 0.000 0.274 137 G HA3 -0.354 3.606 3.960 0.000 0.000 0.274 137 G C 0.394 175.308 174.900 0.024 0.000 1.159 137 G CA 0.350 45.464 45.100 0.023 0.000 0.969 137 G HN 0.727 nan 8.290 nan 0.000 0.554 138 D N 1.416 121.826 120.400 0.016 0.000 2.336 138 D HA 0.286 4.926 4.640 0.000 0.000 0.228 138 D C 0.667 176.979 176.300 0.020 0.000 1.120 138 D CA 0.531 54.538 54.000 0.013 0.000 0.839 138 D CB 0.081 40.883 40.800 0.004 0.000 0.932 138 D HN 0.632 nan 8.370 nan 0.000 0.509 139 K N -0.841 119.578 120.400 0.032 0.000 2.385 139 K HA 0.530 4.850 4.320 0.000 0.000 0.248 139 K C -0.825 175.812 176.600 0.062 0.000 0.955 139 K CA -0.734 55.571 56.287 0.031 0.000 0.816 139 K CB 2.189 34.696 32.500 0.012 0.000 1.250 139 K HN -0.208 nan 8.250 nan 0.000 0.434 140 T N 1.906 116.488 114.554 0.046 0.000 2.794 140 T HA 0.421 4.771 4.350 0.000 0.000 0.280 140 T C -0.908 173.768 174.700 -0.040 0.000 0.987 140 T CA -0.662 61.452 62.100 0.024 0.000 0.993 140 T CB 0.559 69.449 68.868 0.038 0.000 0.939 140 T HN 0.114 nan 8.240 nan 0.000 0.449 141 L N 3.786 124.964 121.223 -0.075 0.000 2.287 141 L HA 0.496 4.836 4.340 0.000 0.000 0.287 141 L C -0.357 176.463 176.870 -0.084 0.000 1.022 141 L CA -0.442 54.358 54.840 -0.067 0.000 0.814 141 L CB 1.612 43.638 42.059 -0.055 0.000 1.217 141 L HN 0.415 nan 8.230 nan 0.000 0.420 142 V N 2.523 122.397 119.914 -0.066 0.000 2.370 142 V HA 0.359 4.479 4.120 0.000 0.000 0.279 142 V C -0.467 175.596 176.094 -0.051 0.000 1.029 142 V CA -0.644 61.619 62.300 -0.062 0.000 0.870 142 V CB 1.539 33.329 31.823 -0.055 0.000 0.984 142 V HN 0.624 nan 8.190 nan 0.000 0.451 143 D N 4.340 124.710 120.400 -0.051 0.000 2.303 143 D HA 0.374 5.014 4.640 0.000 0.000 0.236 143 D C 0.296 176.574 176.300 -0.038 0.000 1.068 143 D CA -0.336 53.636 54.000 -0.048 0.000 0.830 143 D CB 1.749 42.513 40.800 -0.059 0.000 1.109 143 D HN 0.424 nan 8.370 nan 0.000 0.496 144 L N 3.642 124.845 121.223 -0.034 0.000 2.685 144 L HA 0.155 4.495 4.340 0.000 0.000 0.233 144 L C 1.499 178.355 176.870 -0.024 0.000 1.173 144 L CA -0.278 54.546 54.840 -0.026 0.000 0.961 144 L CB -0.193 41.849 42.059 -0.029 0.000 1.217 144 L HN 0.278 nan 8.230 nan 0.000 0.478 145 N N 1.166 119.848 118.700 -0.031 0.000 2.192 145 N HA -0.220 4.520 4.740 0.000 0.000 0.188 145 N C 1.880 177.380 175.510 -0.017 0.000 1.013 145 N CA 1.238 54.270 53.050 -0.029 0.000 0.863 145 N CB -0.073 38.385 38.487 -0.048 0.000 0.990 145 N HN 0.396 nan 8.380 nan 0.000 0.430 146 R N 0.480 120.972 120.500 -0.012 0.000 2.265 146 R HA 0.276 4.616 4.340 0.000 0.000 0.194 146 R C 0.097 176.409 176.300 0.019 0.000 0.931 146 R CA -0.004 56.100 56.100 0.007 0.000 1.032 146 R CB 0.160 30.466 30.300 0.009 0.000 0.980 146 R HN 0.019 nan 8.270 nan 0.000 0.497 147 A N 0.681 123.507 122.820 0.011 0.000 2.545 147 A HA 0.353 4.674 4.320 0.000 0.000 0.253 147 A C 1.047 178.648 177.584 0.028 0.000 1.074 147 A CA 0.866 52.912 52.037 0.015 0.000 0.760 147 A CB -0.453 18.543 19.000 -0.007 0.000 1.005 147 A HN 0.657 nan 8.150 nan 0.000 0.506 148 G N 2.329 111.162 108.800 0.054 0.000 2.175 148 G HA2 -0.207 3.753 3.960 0.000 0.000 0.244 148 G HA3 -0.207 3.753 3.960 0.000 0.000 0.244 148 G C 0.455 175.376 174.900 0.035 0.000 0.982 148 G CA 0.315 45.463 45.100 0.081 0.000 0.641 148 G HN 1.189 nan 8.290 nan 0.000 0.527 149 T N 3.667 118.240 114.554 0.032 0.000 2.928 149 T HA 0.440 4.790 4.350 0.000 0.000 0.305 149 T C -2.113 172.600 174.700 0.022 0.000 1.035 149 T CA 0.056 62.169 62.100 0.021 0.000 1.145 149 T CB 1.400 70.294 68.868 0.044 0.000 0.963 149 T HN 0.183 nan 8.240 nan 0.000 0.545 150 P HA 0.400 nan 4.420 nan 0.000 0.276 150 P C -0.837 176.499 177.300 0.060 0.000 1.230 150 P CA -0.286 62.807 63.100 -0.011 0.000 0.776 150 P CB 0.493 32.160 31.700 -0.055 0.000 0.888 151 L N 2.755 124.037 121.223 0.099 0.000 2.388 151 L HA 0.543 4.883 4.340 0.000 0.000 0.264 151 L C 0.127 177.061 176.870 0.107 0.000 0.998 151 L CA -0.853 54.063 54.840 0.127 0.000 0.817 151 L CB 2.010 44.189 42.059 0.200 0.000 1.338 151 L HN 0.190 nan 8.230 nan 0.000 0.414 152 M N 2.309 121.944 119.600 0.058 0.000 2.113 152 M HA 0.285 4.765 4.480 0.000 0.000 0.352 152 M C -0.275 175.947 176.300 -0.130 0.000 1.170 152 M CA -0.128 55.163 55.300 -0.014 0.000 1.053 152 M CB 1.390 33.983 32.600 -0.013 0.000 1.601 152 M HN 0.471 nan 8.290 nan 0.000 0.459 153 E N 4.666 124.676 120.200 -0.317 0.000 2.130 153 E HA 0.417 4.767 4.350 0.000 0.000 0.284 153 E C -1.397 174.920 176.600 -0.472 0.000 1.018 153 E CA -0.366 55.682 56.400 -0.587 0.000 0.817 153 E CB 0.815 30.017 29.700 -0.829 0.000 1.078 153 E HN 0.626 nan 8.360 nan 0.000 0.396 154 I N 4.961 125.350 120.570 -0.301 0.000 2.362 154 I HA 0.262 4.432 4.170 0.000 0.000 0.289 154 I C -0.749 175.302 176.117 -0.109 0.000 0.994 154 I CA -0.989 60.220 61.300 -0.152 0.000 1.158 154 I CB 1.742 39.715 38.000 -0.045 0.000 1.315 154 I HN 0.296 nan 8.210 nan 0.000 0.451 155 V N 5.110 124.973 119.914 -0.084 0.000 2.448 155 V HA 0.356 4.476 4.120 0.000 0.000 0.295 155 V C 0.289 176.358 176.094 -0.043 0.000 1.025 155 V CA -0.465 61.801 62.300 -0.057 0.000 0.859 155 V CB 1.869 33.666 31.823 -0.044 0.000 0.988 155 V HN 0.703 nan 8.190 nan 0.000 0.431 156 T N 3.987 118.493 114.554 -0.079 0.000 2.913 156 T HA 0.294 4.644 4.350 0.000 0.000 0.287 156 T C 0.078 174.719 174.700 -0.099 0.000 1.008 156 T CA -0.438 61.583 62.100 -0.132 0.000 1.067 156 T CB 0.831 69.511 68.868 -0.313 0.000 0.996 156 T HN 0.644 nan 8.240 nan 0.000 0.513 157 E N 2.818 122.971 120.200 -0.078 0.000 2.374 157 E HA 0.166 4.516 4.350 0.000 0.000 0.260 157 E C -2.013 174.545 176.600 -0.071 0.000 1.101 157 E CA -2.178 54.188 56.400 -0.058 0.000 0.907 157 E CB 0.378 30.067 29.700 -0.019 0.000 1.014 157 E HN 0.319 nan 8.360 nan 0.000 0.427 158 P HA 0.110 nan 4.420 nan 0.000 0.225 158 P C -0.401 176.918 177.300 0.032 0.000 1.768 158 P CA 0.189 63.286 63.100 -0.004 0.000 0.943 158 P CB -0.018 31.702 31.700 0.034 0.000 1.936 159 D N -0.188 120.195 120.400 -0.028 0.000 2.366 159 D HA 0.117 4.757 4.640 0.000 0.000 0.205 159 D C 1.041 177.318 176.300 -0.038 0.000 1.022 159 D CA 0.239 54.228 54.000 -0.019 0.000 0.868 159 D CB 0.332 41.115 40.800 -0.028 0.000 0.953 159 D HN 0.326 nan 8.370 nan 0.000 0.514 160 I N 1.201 121.725 120.570 -0.076 0.000 2.575 160 I HA 0.106 4.276 4.170 0.000 0.000 0.285 160 I C 1.465 177.561 176.117 -0.034 0.000 1.085 160 I CA -0.074 61.183 61.300 -0.072 0.000 1.403 160 I CB 1.038 38.964 38.000 -0.124 0.000 1.409 160 I HN -0.317 nan 8.210 nan 0.000 0.557 161 R N 2.584 123.070 120.500 -0.022 0.000 2.419 161 R HA 0.297 4.637 4.340 0.000 0.000 0.235 161 R C -0.339 175.956 176.300 -0.008 0.000 0.899 161 R CA 0.189 56.283 56.100 -0.011 0.000 1.048 161 R CB 0.809 31.104 30.300 -0.009 0.000 1.182 161 R HN 0.560 nan 8.270 nan 0.000 0.544 162 T N 0.913 115.461 114.554 -0.011 0.000 2.993 162 T HA 0.260 4.610 4.350 0.000 0.000 0.312 162 T C -2.322 172.373 174.700 -0.009 0.000 1.115 162 T CA -1.210 60.886 62.100 -0.006 0.000 1.027 162 T CB 2.795 71.661 68.868 -0.003 0.000 1.116 162 T HN -0.251 nan 8.240 nan 0.000 0.464 163 P HA -0.135 nan 4.420 nan 0.000 0.216 163 P C 1.327 178.626 177.300 -0.003 0.000 1.150 163 P CA 1.007 64.103 63.100 -0.006 0.000 0.843 163 P CB 0.374 32.076 31.700 0.003 0.000 0.787 164 E N 0.310 120.511 120.200 0.002 0.000 2.051 164 E HA -0.233 4.117 4.350 0.000 0.000 0.192 164 E C 1.883 178.481 176.600 -0.004 0.000 0.991 164 E CA 1.165 57.565 56.400 0.001 0.000 0.799 164 E CB -0.353 29.349 29.700 0.004 0.000 0.748 164 E HN 0.238 nan 8.360 nan 0.000 0.449 165 E N 0.102 120.301 120.200 -0.001 0.000 2.118 165 E HA -0.229 4.121 4.350 0.000 0.000 0.195 165 E C 2.024 178.636 176.600 0.019 0.000 0.992 165 E CA 0.946 57.350 56.400 0.007 0.000 0.804 165 E CB -0.160 29.541 29.700 0.002 0.000 0.741 165 E HN 0.409 nan 8.360 nan 0.000 0.458 166 A N 1.484 124.302 122.820 -0.003 0.000 1.877 166 A HA -0.236 4.084 4.320 0.000 0.000 0.216 166 A C 2.102 179.681 177.584 -0.009 0.000 1.186 166 A CA 1.695 53.729 52.037 -0.006 0.000 0.620 166 A CB -0.483 18.502 19.000 -0.026 0.000 0.822 166 A HN 0.116 nan 8.150 nan 0.000 0.443 167 R N -0.320 120.155 120.500 -0.042 0.000 2.066 167 R HA -0.041 4.299 4.340 0.000 0.000 0.232 167 R C 2.021 178.217 176.300 -0.173 0.000 1.131 167 R CA 1.520 57.552 56.100 -0.113 0.000 0.955 167 R CB -0.433 29.846 30.300 -0.036 0.000 0.851 167 R HN 0.503 nan 8.270 nan 0.000 0.432 168 L N 0.166 121.341 121.223 -0.079 0.000 2.079 168 L HA -0.194 4.146 4.340 0.000 0.000 0.210 168 L C 2.416 179.226 176.870 -0.100 0.000 1.081 168 L CA 1.339 56.130 54.840 -0.082 0.000 0.752 168 L CB -0.546 41.492 42.059 -0.036 0.000 0.896 168 L HN 0.241 nan 8.230 nan 0.000 0.433 169 F N 0.766 120.615 119.950 -0.168 0.000 2.075 169 F HA -0.248 4.279 4.527 0.000 0.000 0.297 169 F C 2.253 177.906 175.800 -0.246 0.000 1.113 169 F CA 1.587 59.491 58.000 -0.161 0.000 1.218 169 F CB -0.229 38.700 39.000 -0.119 0.000 0.984 169 F HN -0.148 nan 8.300 nan 0.000 0.472 170 L N 0.219 121.279 121.223 -0.271 0.000 2.043 170 L HA -0.262 4.078 4.340 0.000 0.000 0.212 170 L C 2.450 178.801 176.870 -0.866 0.000 1.075 170 L CA 1.934 56.373 54.840 -0.668 0.000 0.752 170 L CB -0.777 40.656 42.059 -1.044 0.000 0.891 170 L HN 0.233 nan 8.230 nan 0.000 0.432 171 E N -0.273 119.502 120.200 -0.710 0.000 2.077 171 E HA -0.272 4.078 4.350 0.000 0.000 0.193 171 E C 2.124 178.595 176.600 -0.215 0.000 0.989 171 E CA 1.259 57.464 56.400 -0.326 0.000 0.800 171 E CB 0.053 29.651 29.700 -0.170 0.000 0.746 171 E HN 0.191 nan 8.360 nan 0.000 0.452 172 K N 0.882 121.106 120.400 -0.293 0.000 2.057 172 K HA -0.140 4.180 4.320 0.000 0.000 0.206 172 K C 1.979 178.388 176.600 -0.319 0.000 1.050 172 K CA 0.652 56.774 56.287 -0.274 0.000 0.935 172 K CB -0.373 31.962 32.500 -0.276 0.000 0.715 172 K HN 0.025 nan 8.250 nan 0.000 0.439 173 L N 1.455 122.373 121.223 -0.507 0.000 2.013 173 L HA -0.160 4.180 4.340 0.000 0.000 0.212 173 L C 2.361 179.116 176.870 -0.192 0.000 1.073 173 L CA 1.950 56.531 54.840 -0.431 0.000 0.753 173 L CB -0.693 41.018 42.059 -0.580 0.000 0.890 173 L HN 0.261 nan 8.230 nan 0.000 0.432 174 R N -0.730 119.703 120.500 -0.112 0.000 2.083 174 R HA -0.241 4.099 4.340 0.000 0.000 0.237 174 R C 2.232 178.543 176.300 0.019 0.000 1.137 174 R CA 1.968 58.086 56.100 0.031 0.000 0.951 174 R CB -0.422 29.995 30.300 0.195 0.000 0.851 174 R HN 0.460 nan 8.270 nan 0.000 0.434 175 N N 0.443 119.148 118.700 0.007 0.000 2.142 175 N HA -0.096 4.644 4.740 0.000 0.000 0.186 175 N C 1.774 177.352 175.510 0.114 0.000 1.023 175 N CA 1.394 54.497 53.050 0.087 0.000 0.852 175 N CB -0.122 38.393 38.487 0.047 0.000 0.998 175 N HN 0.251 nan 8.380 nan 0.000 0.424 176 I N 0.157 120.707 120.570 -0.033 0.000 2.127 176 I HA -0.313 3.858 4.170 0.000 0.000 0.241 176 I C 2.080 178.189 176.117 -0.012 0.000 1.075 176 I CA 0.910 62.177 61.300 -0.055 0.000 1.334 176 I CB -0.254 37.662 38.000 -0.140 0.000 1.040 176 I HN 0.176 nan 8.210 nan 0.000 0.405 177 M N 0.104 119.682 119.600 -0.037 0.000 2.082 177 M HA -0.227 4.253 4.480 0.000 0.000 0.258 177 M C 2.401 178.682 176.300 -0.031 0.000 1.069 177 M CA 1.835 57.108 55.300 -0.044 0.000 1.102 177 M CB -1.380 31.199 32.600 -0.035 0.000 1.336 177 M HN 0.223 nan 8.290 nan 0.000 0.404 178 R N -1.295 119.213 120.500 0.013 0.000 2.066 178 R HA -0.152 4.188 4.340 0.000 0.000 0.232 178 R C 2.262 178.545 176.300 -0.028 0.000 1.131 178 R CA 1.463 57.557 56.100 -0.011 0.000 0.955 178 R CB -0.508 29.794 30.300 0.003 0.000 0.851 178 R HN 0.320 nan 8.270 nan 0.000 0.432 179 Y N 0.561 120.826 120.300 -0.057 0.000 2.128 179 Y HA -0.223 4.327 4.550 0.000 0.000 0.284 179 Y C 2.485 178.340 175.900 -0.076 0.000 1.154 179 Y CA 1.583 59.653 58.100 -0.051 0.000 1.149 179 Y CB -0.437 37.998 38.460 -0.042 0.000 0.976 179 Y HN 0.141 nan 8.280 nan 0.000 0.505 180 A N -0.510 122.341 122.820 0.052 0.000 2.125 180 A HA 0.128 4.448 4.320 0.000 0.000 0.219 180 A C 2.094 179.589 177.584 -0.149 0.000 1.156 180 A CA 1.311 53.314 52.037 -0.057 0.000 0.671 180 A CB -1.294 17.648 19.000 -0.096 0.000 0.794 180 A HN 0.759 nan 8.150 nan 0.000 0.459 181 G N -1.689 107.018 108.800 -0.155 0.000 2.147 181 G HA2 -0.254 3.706 3.960 0.000 0.000 0.244 181 G HA3 -0.254 3.706 3.960 0.000 0.000 0.244 181 G C 0.953 175.603 174.900 -0.416 0.000 1.005 181 G CA 0.972 45.942 45.100 -0.217 0.000 0.713 181 G HN 1.535 nan 8.290 nan 0.000 0.515 182 V N -3.516 116.153 119.914 -0.408 0.000 2.992 182 V HA 0.626 4.746 4.120 0.000 0.000 0.250 182 V C 0.976 176.969 176.094 -0.168 0.000 1.090 182 V CA 1.516 63.485 62.300 -0.551 0.000 1.101 182 V CB 0.758 32.367 31.823 -0.357 0.000 0.743 182 V HN 1.399 nan 8.190 nan 0.000 0.468 183 S N -1.109 114.537 115.700 -0.091 0.000 2.537 183 S HA 0.460 4.930 4.470 0.000 0.000 0.271 183 S C 0.146 174.734 174.600 -0.019 0.000 1.148 183 S CA -0.694 57.501 58.200 -0.009 0.000 0.868 183 S CB 1.962 65.168 63.200 0.011 0.000 1.115 183 S HN 0.114 nan 8.310 nan 0.000 0.461 184 K N 2.143 122.540 120.400 -0.006 0.000 2.217 184 K HA 0.250 4.570 4.320 0.000 0.000 0.202 184 K C 1.362 177.947 176.600 -0.025 0.000 1.051 184 K CA 1.104 57.376 56.287 -0.024 0.000 0.952 184 K CB -1.033 31.447 32.500 -0.033 0.000 0.736 184 K HN 1.423 nan 8.250 nan 0.000 0.453 185 A N 1.982 124.799 122.820 -0.006 0.000 2.799 185 A HA -0.181 4.139 4.320 0.000 0.000 0.287 185 A C -0.701 176.872 177.584 -0.018 0.000 1.484 185 A CA 0.991 53.036 52.037 0.013 0.000 0.813 185 A CB -1.895 17.127 19.000 0.036 0.000 1.009 185 A HN 0.263 nan 8.150 nan 0.000 0.545 186 D N -0.235 120.123 120.400 -0.069 0.000 2.280 186 D HA 0.457 5.097 4.640 0.000 0.000 0.243 186 D C 1.543 177.757 176.300 -0.143 0.000 1.129 186 D CA -0.410 53.501 54.000 -0.147 0.000 0.848 186 D CB 0.856 41.561 40.800 -0.159 0.000 1.107 186 D HN 0.426 nan 8.370 nan 0.000 0.471 187 M N 0.949 120.415 119.600 -0.223 0.000 2.149 187 M HA -0.195 4.286 4.480 0.000 0.000 0.261 187 M C 1.867 178.110 176.300 -0.094 0.000 1.064 187 M CA 1.361 56.573 55.300 -0.147 0.000 1.102 187 M CB -0.106 32.358 32.600 -0.227 0.000 1.369 187 M HN 0.494 nan 8.290 nan 0.000 0.408 188 E N 0.949 121.065 120.200 -0.140 0.000 2.147 188 E HA -0.226 4.124 4.350 0.000 0.000 0.199 188 E C 1.067 177.621 176.600 -0.075 0.000 1.005 188 E CA 1.318 57.658 56.400 -0.100 0.000 0.810 188 E CB 0.133 29.750 29.700 -0.138 0.000 0.736 188 E HN 0.448 nan 8.360 nan 0.000 0.460 189 K N -1.254 119.072 120.400 -0.124 0.000 2.440 189 K HA 0.128 4.448 4.320 0.000 0.000 0.206 189 K C 0.583 177.234 176.600 0.084 0.000 1.025 189 K CA 0.452 56.639 56.287 -0.166 0.000 1.135 189 K CB 1.083 33.292 32.500 -0.485 0.000 0.856 189 K HN 0.284 nan 8.250 nan 0.000 0.502 190 G N 2.017 110.865 108.800 0.081 0.000 2.155 190 G HA2 -0.337 3.623 3.960 0.000 0.000 0.257 190 G HA3 -0.337 3.623 3.960 0.000 0.000 0.257 190 G C 0.633 175.590 174.900 0.095 0.000 0.983 190 G CA 0.418 45.585 45.100 0.111 0.000 0.676 190 G HN 0.445 nan 8.290 nan 0.000 0.528 191 Q N -1.187 118.648 119.800 0.057 0.000 2.435 191 Q HA 0.417 4.757 4.340 0.000 0.000 0.207 191 Q C 1.030 177.072 176.000 0.070 0.000 0.956 191 Q CA 0.732 56.569 55.803 0.057 0.000 0.917 191 Q CB 0.607 29.355 28.738 0.018 0.000 0.997 191 Q HN 0.632 nan 8.270 nan 0.000 0.497 192 L N 0.735 122.002 121.223 0.072 0.000 2.476 192 L HA 0.451 4.791 4.340 0.000 0.000 0.269 192 L C -1.427 175.521 176.870 0.130 0.000 0.965 192 L CA -0.582 54.325 54.840 0.113 0.000 0.845 192 L CB 1.528 43.664 42.059 0.128 0.000 1.259 192 L HN -0.081 nan 8.230 nan 0.000 0.403 193 R N 3.399 123.998 120.500 0.165 0.000 2.778 193 R HA 0.673 5.013 4.340 0.000 0.000 0.277 193 R C -1.483 174.938 176.300 0.201 0.000 0.977 193 R CA -0.693 55.505 56.100 0.164 0.000 0.950 193 R CB 2.209 32.584 30.300 0.125 0.000 1.165 193 R HN 0.605 nan 8.270 nan 0.000 0.474 194 C N 1.882 121.290 119.300 0.181 0.000 2.516 194 C HA 0.394 4.854 4.460 0.000 0.000 0.338 194 C C -1.483 173.588 174.990 0.135 0.000 1.132 194 C CA -0.600 58.521 59.018 0.172 0.000 1.310 194 C CB 0.924 28.775 27.740 0.185 0.000 1.898 194 C HN 0.734 nan 8.230 nan 0.000 0.452 195 D N 5.042 125.517 120.400 0.124 0.000 2.192 195 D HA 0.537 5.177 4.640 0.000 0.000 0.246 195 D C -0.323 176.012 176.300 0.059 0.000 1.042 195 D CA 0.072 54.126 54.000 0.090 0.000 0.847 195 D CB 1.772 42.629 40.800 0.095 0.000 1.186 195 D HN 0.546 nan 8.370 nan 0.000 0.461 196 I N 1.883 122.477 120.570 0.040 0.000 2.392 196 I HA 0.256 4.426 4.170 0.000 0.000 0.295 196 I C 0.192 176.315 176.117 0.011 0.000 0.985 196 I CA -0.700 60.608 61.300 0.014 0.000 1.221 196 I CB 1.066 39.066 38.000 -0.000 0.000 1.366 196 I HN 0.001 nan 8.210 nan 0.000 0.467 197 N N 5.457 124.155 118.700 -0.003 0.000 2.314 197 N HA 0.560 5.300 4.740 0.000 0.000 0.294 197 N C -1.533 173.973 175.510 -0.006 0.000 1.029 197 N CA -0.374 52.675 53.050 -0.002 0.000 0.845 197 N CB 3.294 41.777 38.487 -0.007 0.000 1.321 197 N HN 0.289 nan 8.380 nan 0.000 0.481 198 V N 1.344 121.259 119.914 0.002 0.000 2.777 198 V HA 0.639 4.759 4.120 0.000 0.000 0.306 198 V C -0.932 175.168 176.094 0.011 0.000 1.112 198 V CA -0.347 61.955 62.300 0.003 0.000 0.917 198 V CB 1.836 33.654 31.823 -0.008 0.000 1.018 198 V HN 0.863 nan 8.190 nan 0.000 0.426 199 S N 6.711 122.426 115.700 0.027 0.000 2.627 199 S HA 0.853 5.323 4.470 0.000 0.000 0.283 199 S C -0.626 173.986 174.600 0.019 0.000 1.127 199 S CA -0.610 57.608 58.200 0.030 0.000 0.863 199 S CB 1.940 65.185 63.200 0.074 0.000 1.121 199 S HN 1.472 nan 8.310 nan 0.000 0.479 200 I N -1.357 119.210 120.570 -0.005 0.000 3.023 200 I HA 0.901 5.071 4.170 0.000 0.000 0.312 200 I C -0.594 175.542 176.117 0.031 0.000 1.056 200 I CA -1.288 60.005 61.300 -0.012 0.000 1.033 200 I CB 2.023 39.955 38.000 -0.113 0.000 1.233 200 I HN 0.999 nan 8.210 nan 0.000 0.462 201 R N 2.855 123.418 120.500 0.105 0.000 2.647 201 R HA 0.410 4.750 4.340 0.000 0.000 0.260 201 R C -3.109 173.307 176.300 0.194 0.000 1.154 201 R CA -1.238 54.927 56.100 0.108 0.000 1.029 201 R CB 2.077 32.379 30.300 0.004 0.000 1.262 201 R HN 0.436 nan 8.270 nan 0.000 0.437 202 P HA -0.098 nan 4.420 nan 0.000 0.264 202 P C -0.715 176.554 177.300 -0.052 0.000 1.183 202 P CA 0.093 63.186 63.100 -0.012 0.000 0.763 202 P CB 0.522 32.193 31.700 -0.048 0.000 0.807 203 K N 2.531 122.871 120.400 -0.100 0.000 2.530 203 K HA -0.006 4.314 4.320 0.000 0.000 0.280 203 K C 1.537 178.094 176.600 -0.072 0.000 1.004 203 K CA 1.590 57.833 56.287 -0.074 0.000 1.071 203 K CB -0.605 31.843 32.500 -0.087 0.000 0.876 203 K HN 0.844 nan 8.250 nan 0.000 0.487 204 G N 2.247 111.008 108.800 -0.065 0.000 2.189 204 G HA2 -0.317 3.643 3.960 0.000 0.000 0.267 204 G HA3 -0.317 3.643 3.960 0.000 0.000 0.267 204 G C 0.196 175.050 174.900 -0.078 0.000 0.975 204 G CA 0.916 45.975 45.100 -0.068 0.000 0.644 204 G HN 0.835 nan 8.290 nan 0.000 0.537 205 S N -0.965 114.683 115.700 -0.086 0.000 2.603 205 S HA 0.643 5.113 4.470 0.000 0.000 0.268 205 S C 0.977 175.484 174.600 -0.154 0.000 1.317 205 S CA 0.524 58.665 58.200 -0.099 0.000 1.012 205 S CB 1.621 64.774 63.200 -0.079 0.000 0.926 205 S HN 0.336 nan 8.310 nan 0.000 0.539 206 K N 0.064 120.366 120.400 -0.164 0.000 2.360 206 K HA 0.265 4.585 4.320 0.000 0.000 0.196 206 K C 0.129 176.523 176.600 -0.343 0.000 1.049 206 K CA -0.085 56.062 56.287 -0.233 0.000 1.049 206 K CB 0.216 32.636 32.500 -0.134 0.000 0.881 206 K HN 0.597 nan 8.250 nan 0.000 0.542 207 E N 0.382 120.441 120.200 -0.235 0.000 2.404 207 E HA 0.109 4.459 4.350 0.000 0.000 0.261 207 E C -1.017 175.402 176.600 -0.302 0.000 1.074 207 E CA 0.101 56.401 56.400 -0.167 0.000 0.917 207 E CB 0.373 30.039 29.700 -0.056 0.000 0.965 207 E HN -0.097 nan 8.360 nan 0.000 0.433 208 F N 1.334 121.289 119.950 0.007 0.000 2.427 208 F HA 0.467 4.994 4.527 0.000 0.000 0.346 208 F C 1.091 176.895 175.800 0.007 0.000 1.120 208 F CA -0.343 57.661 58.000 0.006 0.000 1.033 208 F CB 1.715 40.717 39.000 0.002 0.000 1.126 208 F HN 0.468 nan 8.300 nan 0.000 0.462 209 G N 0.780 109.681 108.800 0.170 0.000 2.599 209 G HA2 0.374 4.334 3.960 0.000 0.000 0.264 209 G HA3 0.374 4.334 3.960 0.000 0.000 0.264 209 G C -0.148 174.810 174.900 0.097 0.000 1.200 209 G CA -0.534 44.626 45.100 0.099 0.000 0.896 209 G HN 0.654 nan 8.290 nan 0.000 0.536 210 T N -1.482 113.105 114.554 0.054 0.000 2.930 210 T HA 0.263 4.614 4.350 0.000 0.000 0.306 210 T C 0.412 175.131 174.700 0.031 0.000 1.045 210 T CA -0.354 61.770 62.100 0.040 0.000 1.134 210 T CB 0.628 69.510 68.868 0.025 0.000 0.961 210 T HN 0.555 nan 8.240 nan 0.000 0.545 211 R N 3.038 123.554 120.500 0.027 0.000 2.312 211 R HA 0.571 4.911 4.340 0.000 0.000 0.311 211 R C -1.254 175.056 176.300 0.016 0.000 1.004 211 R CA -0.721 55.391 56.100 0.020 0.000 0.902 211 R CB 0.997 31.304 30.300 0.011 0.000 1.073 211 R HN 0.624 nan 8.270 nan 0.000 0.457 212 V N 3.559 123.482 119.914 0.014 0.000 2.513 212 V HA 0.319 4.439 4.120 0.000 0.000 0.299 212 V C -0.236 175.870 176.094 0.019 0.000 1.035 212 V CA -0.746 61.565 62.300 0.017 0.000 0.889 212 V CB 1.620 33.452 31.823 0.015 0.000 0.988 212 V HN 0.782 nan 8.190 nan 0.000 0.440 213 E N 3.700 123.916 120.200 0.027 0.000 2.145 213 E HA 0.587 4.937 4.350 0.000 0.000 0.270 213 E C -1.411 175.212 176.600 0.039 0.000 0.906 213 E CA -0.613 55.806 56.400 0.031 0.000 0.761 213 E CB 1.346 31.067 29.700 0.034 0.000 1.116 213 E HN 0.653 nan 8.360 nan 0.000 0.408 214 I N 4.631 125.224 120.570 0.039 0.000 2.355 214 I HA 0.332 4.502 4.170 0.000 0.000 0.288 214 I C 0.089 176.241 176.117 0.059 0.000 0.999 214 I CA -0.617 60.714 61.300 0.052 0.000 1.163 214 I CB 1.307 39.331 38.000 0.039 0.000 1.316 214 I HN 0.260 nan 8.210 nan 0.000 0.454 215 K N 4.074 124.517 120.400 0.071 0.000 2.185 215 K HA 0.477 4.797 4.320 0.000 0.000 0.240 215 K C -0.164 176.493 176.600 0.095 0.000 0.983 215 K CA -0.922 55.409 56.287 0.073 0.000 0.873 215 K CB 1.128 33.661 32.500 0.054 0.000 1.118 215 K HN 0.523 nan 8.250 nan 0.000 0.441 216 N N -0.304 118.453 118.700 0.095 0.000 2.727 216 N HA -0.158 4.582 4.740 0.000 0.000 0.251 216 N C -1.347 174.256 175.510 0.157 0.000 1.040 216 N CA 0.054 53.172 53.050 0.114 0.000 0.712 216 N CB -0.938 37.611 38.487 0.103 0.000 0.912 216 N HN 0.119 nan 8.380 nan 0.000 0.545 217 V N 0.210 120.219 119.914 0.159 0.000 2.383 217 V HA 0.249 4.369 4.120 0.000 0.000 0.275 217 V C 0.903 177.134 176.094 0.228 0.000 1.036 217 V CA -0.447 61.975 62.300 0.204 0.000 0.889 217 V CB 1.761 33.643 31.823 0.100 0.000 0.985 217 V HN 0.292 nan 8.190 nan 0.000 0.459 218 N N 1.842 120.732 118.700 0.317 0.000 2.236 218 N HA 0.124 4.864 4.740 0.000 0.000 0.196 218 N C 0.183 175.796 175.510 0.172 0.000 1.114 218 N CA 0.223 53.422 53.050 0.248 0.000 0.859 218 N CB 0.554 39.196 38.487 0.258 0.000 0.982 218 N HN 0.861 nan 8.380 nan 0.000 0.493 219 S N -1.958 113.849 115.700 0.178 0.000 2.570 219 S HA 0.351 4.822 4.470 0.000 0.000 0.270 219 S C 0.025 174.679 174.600 0.090 0.000 1.149 219 S CA -0.714 57.455 58.200 -0.053 0.000 0.837 219 S CB 0.280 63.294 63.200 -0.311 0.000 1.124 219 S HN -0.160 nan 8.310 nan 0.000 0.465 220 F N 1.306 121.217 119.950 -0.066 0.000 2.171 220 F HA 0.112 4.639 4.527 0.000 0.000 0.300 220 F C 2.669 178.433 175.800 -0.060 0.000 1.090 220 F CA 0.818 58.791 58.000 -0.044 0.000 1.293 220 F CB -0.788 38.184 39.000 -0.047 0.000 1.013 220 F HN 0.518 nan 8.300 nan 0.000 0.486 221 R N -0.538 119.988 120.500 0.043 0.000 2.092 221 R HA -0.109 4.231 4.340 0.000 0.000 0.231 221 R C 2.143 178.484 176.300 0.067 0.000 1.119 221 R CA 0.874 56.959 56.100 -0.025 0.000 0.970 221 R CB -1.076 29.133 30.300 -0.152 0.000 0.864 221 R HN 0.209 nan 8.270 nan 0.000 0.440 222 F N 0.407 120.393 119.950 0.061 0.000 2.234 222 F HA -0.125 4.402 4.527 0.000 0.000 0.299 222 F C 2.404 178.033 175.800 -0.285 0.000 1.087 222 F CA 0.742 58.726 58.000 -0.027 0.000 1.340 222 F CB -1.264 37.834 39.000 0.164 0.000 1.031 222 F HN -0.147 nan 8.300 nan 0.000 0.500 223 V N -1.069 118.881 119.914 0.059 0.000 2.427 223 V HA -0.272 3.848 4.120 0.000 0.000 0.248 223 V C 2.119 178.172 176.094 -0.068 0.000 1.051 223 V CA 2.021 64.298 62.300 -0.038 0.000 1.048 223 V CB -1.093 30.759 31.823 0.049 0.000 0.666 223 V HN 0.409 nan 8.190 nan 0.000 0.456 224 Q N -0.039 119.757 119.800 -0.007 0.000 2.050 224 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 224 Q C 2.393 178.385 176.000 -0.012 0.000 0.980 224 Q CA 1.891 57.694 55.803 -0.000 0.000 0.840 224 Q CB -0.073 28.684 28.738 0.032 0.000 0.898 224 Q HN 0.577 nan 8.270 nan 0.000 0.424 225 K N 0.057 120.457 120.400 0.001 0.000 2.025 225 K HA -0.086 4.234 4.320 0.000 0.000 0.207 225 K C 2.066 178.608 176.600 -0.096 0.000 1.049 225 K CA 1.066 57.381 56.287 0.046 0.000 0.933 225 K CB -0.472 32.186 32.500 0.263 0.000 0.714 225 K HN 0.293 nan 8.250 nan 0.000 0.438 226 A N 1.731 124.194 122.820 -0.596 0.000 1.892 226 A HA -0.172 4.148 4.320 0.000 0.000 0.218 226 A C 2.352 179.862 177.584 -0.123 0.000 1.188 226 A CA 1.474 53.156 52.037 -0.592 0.000 0.631 226 A CB -0.756 17.723 19.000 -0.870 0.000 0.822 226 A HN 0.191 nan 8.150 nan 0.000 0.447 227 L N -1.227 119.930 121.223 -0.110 0.000 2.056 227 L HA -0.183 4.157 4.340 0.000 0.000 0.207 227 L C 2.639 179.510 176.870 0.002 0.000 1.078 227 L CA 1.569 56.387 54.840 -0.038 0.000 0.749 227 L CB -0.509 41.526 42.059 -0.039 0.000 0.901 227 L HN 0.480 nan 8.230 nan 0.000 0.433 228 E N -0.809 119.405 120.200 0.025 0.000 2.070 228 E HA -0.305 4.045 4.350 0.000 0.000 0.197 228 E C 1.980 178.623 176.600 0.071 0.000 1.004 228 E CA 1.913 58.343 56.400 0.050 0.000 0.805 228 E CB -0.178 29.567 29.700 0.075 0.000 0.744 228 E HN 0.443 nan 8.360 nan 0.000 0.451 229 Y N 1.159 121.461 120.300 0.004 0.000 2.184 229 Y HA -0.215 4.335 4.550 0.000 0.000 0.290 229 Y C 2.332 178.225 175.900 -0.012 0.000 1.129 229 Y CA 1.804 59.910 58.100 0.010 0.000 1.144 229 Y CB 0.072 38.555 38.460 0.039 0.000 0.995 229 Y HN -0.054 nan 8.280 nan 0.000 0.513 230 E N 0.799 121.005 120.200 0.011 0.000 2.085 230 E HA -0.208 4.142 4.350 0.000 0.000 0.194 230 E C 1.946 178.462 176.600 -0.140 0.000 0.994 230 E CA 2.047 58.406 56.400 -0.067 0.000 0.801 230 E CB -0.583 29.129 29.700 0.019 0.000 0.743 230 E HN 0.666 nan 8.360 nan 0.000 0.453 231 I N 0.406 120.914 120.570 -0.103 0.000 2.179 231 I HA -0.258 3.912 4.170 0.000 0.000 0.242 231 I C 2.397 178.425 176.117 -0.148 0.000 1.088 231 I CA 1.442 62.681 61.300 -0.101 0.000 1.357 231 I CB -0.352 37.615 38.000 -0.054 0.000 1.051 231 I HN 0.187 nan 8.210 nan 0.000 0.409 232 E N 0.550 120.642 120.200 -0.180 0.000 2.038 232 E HA -0.289 4.061 4.350 0.000 0.000 0.195 232 E C 2.341 178.776 176.600 -0.276 0.000 1.000 232 E CA 1.237 57.512 56.400 -0.208 0.000 0.803 232 E CB -0.194 29.375 29.700 -0.219 0.000 0.750 232 E HN 0.323 nan 8.360 nan 0.000 0.448 233 R N 0.868 121.112 120.500 -0.426 0.000 2.091 233 R HA -0.217 4.123 4.340 0.000 0.000 0.238 233 R C 2.185 178.359 176.300 -0.211 0.000 1.136 233 R CA 1.776 57.654 56.100 -0.369 0.000 0.959 233 R CB -0.049 29.989 30.300 -0.436 0.000 0.856 233 R HN 0.273 nan 8.270 nan 0.000 0.437 234 Q N -0.097 119.588 119.800 -0.193 0.000 2.123 234 Q HA -0.097 4.243 4.340 0.000 0.000 0.199 234 Q C 2.254 178.116 176.000 -0.230 0.000 0.966 234 Q CA 1.350 57.050 55.803 -0.171 0.000 0.845 234 Q CB 0.010 28.659 28.738 -0.150 0.000 0.907 234 Q HN 0.434 nan 8.270 nan 0.000 0.439 235 I N 1.221 121.635 120.570 -0.259 0.000 2.179 235 I HA -0.291 3.879 4.170 0.000 0.000 0.242 235 I C 1.758 177.751 176.117 -0.206 0.000 1.088 235 I CA 0.765 61.866 61.300 -0.331 0.000 1.357 235 I CB -0.335 37.532 38.000 -0.223 0.000 1.051 235 I HN 0.205 nan 8.210 nan 0.000 0.409 236 N N 0.852 119.467 118.700 -0.141 0.000 2.018 236 N HA -0.172 4.568 4.740 0.000 0.000 0.196 236 N C 1.941 177.404 175.510 -0.078 0.000 1.043 236 N CA 1.459 54.456 53.050 -0.088 0.000 0.856 236 N CB -0.958 37.480 38.487 -0.082 0.000 1.042 236 N HN 0.118 nan 8.380 nan 0.000 0.423 237 V N 0.930 120.790 119.914 -0.090 0.000 2.250 237 V HA -0.238 3.882 4.120 0.000 0.000 0.250 237 V C 2.457 178.512 176.094 -0.064 0.000 1.060 237 V CA 1.577 63.837 62.300 -0.066 0.000 1.030 237 V CB -0.711 31.072 31.823 -0.067 0.000 0.643 237 V HN 0.113 nan 8.190 nan 0.000 0.445 238 V N -0.578 119.270 119.914 -0.109 0.000 2.358 238 V HA -0.190 3.930 4.120 0.000 0.000 0.246 238 V C 2.479 178.559 176.094 -0.022 0.000 1.047 238 V CA 1.881 64.124 62.300 -0.095 0.000 1.035 238 V CB -0.559 31.128 31.823 -0.226 0.000 0.658 238 V HN 0.580 nan 8.190 nan 0.000 0.452 239 E N -0.198 119.992 120.200 -0.017 0.000 2.285 239 E HA -0.138 4.212 4.350 0.000 0.000 0.194 239 E C 1.810 178.427 176.600 0.028 0.000 0.997 239 E CA 0.499 56.930 56.400 0.052 0.000 0.845 239 E CB -0.004 29.741 29.700 0.075 0.000 0.782 239 E HN 0.679 nan 8.360 nan 0.000 0.491 240 E N -0.343 119.860 120.200 0.005 0.000 2.494 240 E HA 0.056 4.406 4.350 0.000 0.000 0.193 240 E C 0.843 177.448 176.600 0.007 0.000 1.074 240 E CA 0.269 56.672 56.400 0.005 0.000 0.867 240 E CB 0.274 29.973 29.700 -0.002 0.000 0.924 240 E HN 0.335 nan 8.360 nan 0.000 0.502 241 G N 0.673 109.480 108.800 0.011 0.000 2.176 241 G HA2 -0.243 3.717 3.960 0.000 0.000 0.253 241 G HA3 -0.243 3.717 3.960 0.000 0.000 0.253 241 G C 0.471 175.375 174.900 0.007 0.000 0.979 241 G CA -0.198 44.909 45.100 0.012 0.000 0.641 241 G HN 0.482 nan 8.290 nan 0.000 0.530 242 G N -0.572 108.227 108.800 -0.001 0.000 2.477 242 G HA2 0.591 4.551 3.960 0.000 0.000 0.304 242 G HA3 0.591 4.551 3.960 0.000 0.000 0.304 242 G C -0.377 174.518 174.900 -0.009 0.000 1.175 242 G CA -0.386 44.711 45.100 -0.004 0.000 0.907 242 G HN 0.345 nan 8.290 nan 0.000 0.509 243 E N -0.693 119.504 120.200 -0.005 0.000 2.191 243 E HA 0.299 4.649 4.350 0.000 0.000 0.278 243 E C -0.482 176.112 176.600 -0.011 0.000 0.972 243 E CA -0.653 55.743 56.400 -0.006 0.000 0.804 243 E CB 2.587 32.289 29.700 0.003 0.000 1.110 243 E HN 0.257 nan 8.360 nan 0.000 0.394 244 V N 4.647 124.550 119.914 -0.020 0.000 2.555 244 V HA 0.128 4.248 4.120 0.000 0.000 0.286 244 V C -0.280 175.811 176.094 -0.004 0.000 1.044 244 V CA -0.192 62.096 62.300 -0.020 0.000 1.026 244 V CB 1.249 33.048 31.823 -0.040 0.000 0.981 244 V HN 0.422 nan 8.190 nan 0.000 0.480 245 V N 7.230 127.145 119.914 0.002 0.000 2.481 245 V HA 0.435 4.555 4.120 0.000 0.000 0.286 245 V C 0.128 176.229 176.094 0.013 0.000 1.042 245 V CA -0.468 61.838 62.300 0.010 0.000 0.928 245 V CB 1.539 33.370 31.823 0.013 0.000 0.986 245 V HN 1.081 nan 8.190 nan 0.000 0.462 246 Q N 5.673 125.482 119.800 0.015 0.000 2.307 246 Q HA 0.395 4.735 4.340 0.000 0.000 0.261 246 Q C -0.275 175.737 176.000 0.020 0.000 1.051 246 Q CA -0.005 55.808 55.803 0.017 0.000 0.911 246 Q CB 0.449 29.197 28.738 0.018 0.000 1.227 246 Q HN 0.971 nan 8.270 nan 0.000 0.418 247 E N 1.831 122.045 120.200 0.023 0.000 2.447 247 E HA 0.443 4.793 4.350 0.000 0.000 0.279 247 E C -1.356 175.263 176.600 0.032 0.000 1.053 247 E CA -0.985 55.432 56.400 0.028 0.000 0.840 247 E CB 1.082 30.802 29.700 0.032 0.000 1.409 247 E HN 0.325 nan 8.360 nan 0.000 0.461 248 T N 0.785 115.361 114.554 0.035 0.000 2.875 248 T HA 0.550 4.900 4.350 0.000 0.000 0.284 248 T C -0.329 174.403 174.700 0.054 0.000 0.995 248 T CA -0.579 61.545 62.100 0.041 0.000 1.060 248 T CB 0.879 69.768 68.868 0.036 0.000 0.967 248 T HN 0.304 nan 8.240 nan 0.000 0.476 249 R N 0.430 120.968 120.500 0.063 0.000 2.888 249 R HA 0.733 5.073 4.340 0.000 0.000 0.264 249 R C -0.369 175.989 176.300 0.095 0.000 1.045 249 R CA -0.957 55.193 56.100 0.083 0.000 0.962 249 R CB 1.805 32.154 30.300 0.083 0.000 1.210 249 R HN 0.762 nan 8.270 nan 0.000 0.479 250 T N -1.753 112.872 114.554 0.118 0.000 2.942 250 T HA 0.609 4.959 4.350 0.000 0.000 0.289 250 T C -1.001 173.791 174.700 0.153 0.000 1.044 250 T CA -0.680 61.501 62.100 0.135 0.000 1.023 250 T CB 1.414 70.360 68.868 0.131 0.000 1.123 250 T HN 0.391 nan 8.240 nan 0.000 0.512 251 F N 1.315 121.247 119.950 -0.031 0.000 2.493 251 F HA 0.504 5.031 4.527 0.000 0.000 0.329 251 F C -0.982 174.748 175.800 -0.116 0.000 1.126 251 F CA -1.137 56.794 58.000 -0.115 0.000 0.937 251 F CB 1.609 40.551 39.000 -0.097 0.000 1.146 251 F HN 0.587 nan 8.300 nan 0.000 0.442 252 D N 8.267 128.190 120.400 -0.795 0.000 2.359 252 D HA 0.315 4.955 4.640 0.000 0.000 0.230 252 D C -1.954 173.615 176.300 -1.220 0.000 1.118 252 D CA -2.287 51.306 54.000 -0.677 0.000 0.844 252 D CB 2.138 42.806 40.800 -0.219 0.000 1.059 252 D HN 0.269 nan 8.370 nan 0.000 0.493 253 P HA -0.136 nan 4.420 nan 0.000 0.216 253 P C 1.308 178.258 177.300 -0.582 0.000 1.150 253 P CA 0.948 63.374 63.100 -1.123 0.000 0.837 253 P CB 0.443 31.510 31.700 -1.055 0.000 0.786 254 Q N -1.144 118.430 119.800 -0.375 0.000 2.124 254 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 254 Q C 2.130 178.023 176.000 -0.177 0.000 0.977 254 Q CA 2.136 57.823 55.803 -0.194 0.000 0.850 254 Q CB -1.364 27.298 28.738 -0.126 0.000 0.901 254 Q HN 0.325 nan 8.270 nan 0.000 0.429 255 T N -2.394 112.016 114.554 -0.239 0.000 3.037 255 T HA 0.219 4.569 4.350 0.000 0.000 0.251 255 T C 1.168 175.719 174.700 -0.248 0.000 1.079 255 T CA 1.031 63.022 62.100 -0.181 0.000 1.067 255 T CB 0.107 68.925 68.868 -0.083 0.000 0.948 255 T HN 0.441 nan 8.240 nan 0.000 0.496 256 G N 1.526 110.089 108.800 -0.396 0.000 2.198 256 G HA2 -0.218 3.742 3.960 0.000 0.000 0.260 256 G HA3 -0.218 3.742 3.960 0.000 0.000 0.260 256 G C -0.162 174.536 174.900 -0.336 0.000 1.025 256 G CA 0.521 45.480 45.100 -0.236 0.000 0.769 256 G HN 0.694 nan 8.290 nan 0.000 0.507 257 K N -0.226 119.771 120.400 -0.670 0.000 2.395 257 K HA 0.692 5.012 4.320 0.000 0.000 0.247 257 K C 0.148 176.193 176.600 -0.925 0.000 0.973 257 K CA -0.286 55.321 56.287 -1.133 0.000 0.828 257 K CB 1.732 33.543 32.500 -1.149 0.000 1.272 257 K HN 0.256 nan 8.250 nan 0.000 0.439 258 T N -1.130 113.018 114.554 -0.677 0.000 2.859 258 T HA 0.523 4.873 4.350 0.000 0.000 0.281 258 T C -0.773 173.645 174.700 -0.470 0.000 1.005 258 T CA -0.620 61.286 62.100 -0.323 0.000 1.025 258 T CB 0.306 69.234 68.868 0.100 0.000 0.977 258 T HN 0.403 nan 8.240 nan 0.000 0.458 259 Y N 1.945 122.288 120.300 0.072 0.000 2.425 259 Y HA 0.490 5.040 4.550 0.000 0.000 0.344 259 Y C -2.252 173.677 175.900 0.048 0.000 0.969 259 Y CA -2.788 55.339 58.100 0.045 0.000 1.052 259 Y CB 2.224 40.683 38.460 -0.002 0.000 1.215 259 Y HN 0.512 nan 8.280 nan 0.000 0.451 260 P HA 0.082 nan 4.420 nan 0.000 0.271 260 P C -0.809 176.554 177.300 0.105 0.000 1.244 260 P CA 0.043 63.217 63.100 0.123 0.000 0.793 260 P CB 0.934 32.693 31.700 0.098 0.000 0.984 261 M N 0.882 120.524 119.600 0.070 0.000 2.363 261 M HA 0.342 4.822 4.480 0.000 0.000 0.343 261 M C 1.864 178.183 176.300 0.033 0.000 1.165 261 M CA -0.613 54.718 55.300 0.051 0.000 1.046 261 M CB 1.916 34.543 32.600 0.045 0.000 1.648 261 M HN 0.288 nan 8.290 nan 0.000 0.452 262 R N 0.025 120.537 120.500 0.020 0.000 2.152 262 R HA -0.019 4.321 4.340 0.000 0.000 0.232 262 R C 0.325 176.632 176.300 0.011 0.000 1.117 262 R CA 1.114 57.219 56.100 0.009 0.000 0.981 262 R CB -1.102 29.196 30.300 -0.004 0.000 0.870 262 R HN 0.732 nan 8.270 nan 0.000 0.451 263 T N -0.118 114.445 114.554 0.016 0.000 2.743 263 T HA 0.301 4.651 4.350 0.000 0.000 0.293 263 T C -0.021 174.690 174.700 0.018 0.000 0.945 263 T CA -0.920 61.191 62.100 0.017 0.000 1.030 263 T CB 1.825 70.706 68.868 0.022 0.000 0.912 263 T HN 0.072 nan 8.240 nan 0.000 0.483 264 K N 2.341 122.750 120.400 0.015 0.000 3.165 264 K HA 0.090 4.410 4.320 0.000 0.000 0.270 264 K C 0.264 176.871 176.600 0.012 0.000 1.111 264 K CA 0.011 56.306 56.287 0.014 0.000 1.216 264 K CB -0.003 32.504 32.500 0.011 0.000 1.229 264 K HN 0.678 nan 8.250 nan 0.000 0.435 265 E N 1.946 122.154 120.200 0.014 0.000 2.003 265 E HA 0.014 4.364 4.350 0.000 0.000 0.279 265 E C -0.421 176.182 176.600 0.004 0.000 1.132 265 E CA -0.060 56.348 56.400 0.013 0.000 0.888 265 E CB 0.527 30.240 29.700 0.022 0.000 1.056 265 E HN 0.244 nan 8.360 nan 0.000 0.399 266 E N 1.377 121.576 120.200 -0.002 0.000 2.404 266 E HA 0.174 4.524 4.350 0.000 0.000 0.261 266 E C -0.242 176.339 176.600 -0.032 0.000 1.074 266 E CA -0.350 56.042 56.400 -0.013 0.000 0.917 266 E CB 0.956 30.648 29.700 -0.012 0.000 0.965 266 E HN 0.496 nan 8.360 nan 0.000 0.433 267 A N 3.306 126.094 122.820 -0.053 0.000 2.425 267 A HA 0.091 4.411 4.320 0.000 0.000 0.242 267 A C -0.041 177.451 177.584 -0.154 0.000 1.077 267 A CA 0.077 52.045 52.037 -0.114 0.000 0.781 267 A CB 0.398 19.326 19.000 -0.120 0.000 1.020 267 A HN 0.600 nan 8.150 nan 0.000 0.494 268 E N 0.542 120.594 120.200 -0.246 0.000 2.207 268 E HA 0.204 4.554 4.350 0.000 0.000 0.270 268 E C -1.119 175.240 176.600 -0.402 0.000 0.927 268 E CA -0.924 55.345 56.400 -0.219 0.000 0.799 268 E CB 1.434 31.076 29.700 -0.097 0.000 1.172 268 E HN 0.731 nan 8.360 nan 0.000 0.404 269 D N 1.151 121.410 120.400 -0.234 0.000 2.583 269 D HA -0.148 4.492 4.640 0.000 0.000 0.232 269 D C -0.101 176.065 176.300 -0.223 0.000 1.128 269 D CA 0.800 54.685 54.000 -0.193 0.000 0.859 269 D CB 0.440 41.202 40.800 -0.063 0.000 1.169 269 D HN 0.417 nan 8.370 nan 0.000 0.481 270 Y N 2.924 123.160 120.300 -0.107 0.000 2.546 270 Y HA 0.118 4.668 4.550 0.000 0.000 0.287 270 Y C 1.131 176.920 175.900 -0.186 0.000 1.158 270 Y CA 0.088 58.030 58.100 -0.264 0.000 1.307 270 Y CB -0.032 37.986 38.460 -0.737 0.000 1.036 270 Y HN 0.437 nan 8.280 nan 0.000 0.532 271 R N -1.003 119.520 120.500 0.038 0.000 3.322 271 R HA -0.255 4.085 4.340 0.000 0.000 0.253 271 R C -1.111 175.350 176.300 0.268 0.000 0.987 271 R CA 0.149 56.289 56.100 0.066 0.000 0.666 271 R CB -2.704 27.499 30.300 -0.162 0.000 1.072 271 R HN 0.210 nan 8.270 nan 0.000 0.447 272 Y N 0.991 121.415 120.300 0.207 0.000 2.712 272 Y HA 0.147 4.697 4.550 0.000 0.000 0.333 272 Y C 0.924 177.042 175.900 0.363 0.000 1.225 272 Y CA 0.941 59.139 58.100 0.162 0.000 1.499 272 Y CB 0.257 38.598 38.460 -0.200 0.000 1.288 272 Y HN 0.253 nan 8.280 nan 0.000 0.575 273 F N 1.839 121.927 119.950 0.230 0.000 2.725 273 F HA 0.618 5.146 4.527 0.000 0.000 0.309 273 F C -3.443 172.411 175.800 0.089 0.000 1.132 273 F CA -3.071 55.017 58.000 0.147 0.000 0.957 273 F CB 1.177 40.238 39.000 0.101 0.000 1.286 273 F HN 0.105 nan 8.300 nan 0.000 0.440 274 P HA 0.039 nan 4.420 nan 0.000 0.264 274 P C -0.752 176.244 177.300 -0.506 0.000 1.193 274 P CA 0.285 63.271 63.100 -0.191 0.000 0.763 274 P CB 0.493 32.170 31.700 -0.038 0.000 0.810 275 D N 5.163 125.295 120.400 -0.446 0.000 2.472 275 D HA -0.029 4.611 4.640 0.000 0.000 0.248 275 D C -1.212 174.912 176.300 -0.292 0.000 1.174 275 D CA -1.384 52.313 54.000 -0.504 0.000 0.883 275 D CB 0.595 41.189 40.800 -0.343 0.000 1.149 275 D HN 0.262 nan 8.370 nan 0.000 0.488 276 P HA 0.023 nan 4.420 nan 0.000 0.249 276 P C 0.192 177.457 177.300 -0.057 0.000 1.229 276 P CA 0.196 63.248 63.100 -0.079 0.000 0.788 276 P CB 0.543 32.255 31.700 0.019 0.000 1.072 277 D N -0.105 120.236 120.400 -0.097 0.000 2.355 277 D HA 0.114 4.754 4.640 0.000 0.000 0.218 277 D C 0.670 176.932 176.300 -0.062 0.000 1.004 277 D CA 0.650 54.606 54.000 -0.072 0.000 0.880 277 D CB 0.333 41.075 40.800 -0.096 0.000 0.911 277 D HN 0.284 nan 8.370 nan 0.000 0.528 278 L N 0.466 121.657 121.223 -0.054 0.000 2.408 278 L HA 0.327 4.667 4.340 0.000 0.000 0.268 278 L C -0.062 176.838 176.870 0.050 0.000 0.986 278 L CA -1.235 53.605 54.840 0.001 0.000 0.820 278 L CB 2.539 44.599 42.059 0.001 0.000 1.303 278 L HN -0.269 nan 8.230 nan 0.000 0.411 279 V N -0.026 119.933 119.914 0.075 0.000 2.953 279 V HA 0.490 4.610 4.120 0.000 0.000 0.304 279 V C -2.181 173.988 176.094 0.125 0.000 1.073 279 V CA -1.857 60.491 62.300 0.080 0.000 1.064 279 V CB -0.192 31.669 31.823 0.064 0.000 1.047 279 V HN 0.565 nan 8.190 nan 0.000 0.478 280 P HA 0.088 nan 4.420 nan 0.000 0.264 280 P C -0.551 176.813 177.300 0.107 0.000 1.179 280 P CA -0.098 63.047 63.100 0.075 0.000 0.763 280 P CB 0.119 31.842 31.700 0.038 0.000 0.806 281 L N 4.200 125.474 121.223 0.085 0.000 2.407 281 L HA 0.137 4.477 4.340 0.000 0.000 0.282 281 L C 0.077 177.001 176.870 0.091 0.000 1.110 281 L CA 0.485 55.397 54.840 0.120 0.000 0.863 281 L CB -0.700 41.388 42.059 0.047 0.000 1.207 281 L HN 0.187 nan 8.230 nan 0.000 0.454 282 K N 3.959 124.431 120.400 0.119 0.000 2.263 282 K HA 0.523 4.843 4.320 0.000 0.000 0.272 282 K C -1.154 175.544 176.600 0.165 0.000 1.033 282 K CA -0.523 55.830 56.287 0.110 0.000 0.884 282 K CB 1.565 34.116 32.500 0.084 0.000 1.107 282 K HN 0.385 nan 8.250 nan 0.000 0.460 283 V N 5.161 125.175 119.914 0.167 0.000 2.304 283 V HA 0.168 4.288 4.120 0.000 0.000 0.278 283 V C -0.053 176.164 176.094 0.206 0.000 1.018 283 V CA -1.025 61.425 62.300 0.249 0.000 0.814 283 V CB 0.981 32.898 31.823 0.156 0.000 1.021 283 V HN 0.601 nan 8.190 nan 0.000 0.440 284 K N 3.213 123.764 120.400 0.251 0.000 2.489 284 K HA 0.028 4.348 4.320 0.000 0.000 0.278 284 K C 1.363 178.069 176.600 0.176 0.000 1.000 284 K CA 0.211 56.605 56.287 0.179 0.000 1.012 284 K CB 0.725 33.316 32.500 0.151 0.000 0.903 284 K HN 0.624 nan 8.250 nan 0.000 0.485 285 K N 2.749 123.213 120.400 0.107 0.000 2.074 285 K HA -0.246 4.074 4.320 0.000 0.000 0.209 285 K C 0.884 177.542 176.600 0.098 0.000 1.048 285 K CA 2.022 58.355 56.287 0.077 0.000 0.926 285 K CB 0.175 32.705 32.500 0.051 0.000 0.713 285 K HN 0.423 nan 8.250 nan 0.000 0.444 286 E N -0.491 119.777 120.200 0.114 0.000 2.204 286 E HA -0.195 4.155 4.350 0.000 0.000 0.195 286 E C 1.356 178.078 176.600 0.204 0.000 0.990 286 E CA 1.167 57.639 56.400 0.120 0.000 0.821 286 E CB -0.243 29.510 29.700 0.088 0.000 0.750 286 E HN 0.487 nan 8.360 nan 0.000 0.477 287 W N 0.606 121.911 121.300 0.010 0.000 2.494 287 W HA 0.131 4.791 4.660 0.000 0.000 0.286 287 W C 1.619 178.144 176.519 0.011 0.000 1.218 287 W CA 0.443 57.796 57.345 0.013 0.000 1.313 287 W CB -0.386 29.084 29.460 0.017 0.000 1.105 287 W HN -0.012 nan 8.180 nan 0.000 0.561 288 I N 0.575 121.182 120.570 0.061 0.000 2.127 288 I HA -0.346 3.824 4.170 0.000 0.000 0.241 288 I C 2.291 178.389 176.117 -0.030 0.000 1.075 288 I CA 1.944 63.199 61.300 -0.075 0.000 1.334 288 I CB -0.620 37.347 38.000 -0.056 0.000 1.040 288 I HN -0.049 nan 8.210 nan 0.000 0.405 289 E N 0.382 120.597 120.200 0.026 0.000 2.097 289 E HA -0.319 4.031 4.350 0.000 0.000 0.196 289 E C 2.107 178.731 176.600 0.041 0.000 1.000 289 E CA 1.733 58.151 56.400 0.029 0.000 0.804 289 E CB -0.155 29.572 29.700 0.045 0.000 0.740 289 E HN 0.485 nan 8.360 nan 0.000 0.454 290 E N 0.549 120.801 120.200 0.086 0.000 2.150 290 E HA -0.182 4.168 4.350 0.000 0.000 0.193 290 E C 2.010 178.652 176.600 0.071 0.000 0.985 290 E CA 0.793 57.257 56.400 0.107 0.000 0.814 290 E CB 0.031 29.852 29.700 0.201 0.000 0.752 290 E HN 0.281 nan 8.360 nan 0.000 0.466 291 I N 0.523 121.104 120.570 0.018 0.000 2.406 291 I HA -0.164 4.006 4.170 0.000 0.000 0.249 291 I C 2.655 178.748 176.117 -0.040 0.000 1.122 291 I CA 0.625 61.903 61.300 -0.036 0.000 1.431 291 I CB -0.172 37.727 38.000 -0.169 0.000 1.087 291 I HN 0.066 nan 8.210 nan 0.000 0.424 292 K N 1.542 121.915 120.400 -0.045 0.000 2.032 292 K HA -0.273 4.047 4.320 0.000 0.000 0.209 292 K C 2.225 178.815 176.600 -0.017 0.000 1.048 292 K CA 1.801 58.064 56.287 -0.040 0.000 0.927 292 K CB -0.046 32.431 32.500 -0.038 0.000 0.712 292 K HN 0.102 nan 8.250 nan 0.000 0.441 293 K N 0.175 120.576 120.400 0.001 0.000 2.057 293 K HA -0.110 4.210 4.320 0.000 0.000 0.207 293 K C 0.814 177.422 176.600 0.014 0.000 1.049 293 K CA 1.624 57.918 56.287 0.011 0.000 0.931 293 K CB 0.074 32.587 32.500 0.023 0.000 0.714 293 K HN 0.127 nan 8.250 nan 0.000 0.440 294 N N 0.869 119.580 118.700 0.020 0.000 2.276 294 N HA 0.010 4.750 4.740 0.000 0.000 0.212 294 N C -0.281 175.238 175.510 0.014 0.000 1.127 294 N CA -0.085 52.980 53.050 0.025 0.000 0.834 294 N CB 0.236 38.748 38.487 0.042 0.000 1.014 294 N HN 0.206 nan 8.380 nan 0.000 0.491 295 M N 2.159 121.759 119.600 -0.001 0.000 2.284 295 M HA 0.125 4.605 4.480 0.000 0.000 0.351 295 M C -2.212 174.090 176.300 0.003 0.000 1.443 295 M CA -1.108 54.184 55.300 -0.013 0.000 1.031 295 M CB 0.209 32.792 32.600 -0.028 0.000 1.893 295 M HN -0.090 nan 8.290 nan 0.000 0.456 296 P HA 0.014 nan 4.420 nan 0.000 0.270 296 P C -1.072 176.260 177.300 0.052 0.000 1.227 296 P CA -0.236 62.881 63.100 0.029 0.000 0.788 296 P CB 0.336 32.048 31.700 0.020 0.000 0.926 297 E N 0.979 121.234 120.200 0.092 0.000 2.360 297 E HA 0.138 4.488 4.350 0.000 0.000 0.269 297 E C -0.594 176.103 176.600 0.160 0.000 1.022 297 E CA -0.179 56.286 56.400 0.110 0.000 0.887 297 E CB 0.251 30.031 29.700 0.132 0.000 0.990 297 E HN 0.283 nan 8.360 nan 0.000 0.426 298 L N 5.064 126.295 121.223 0.014 0.000 2.358 298 L HA 0.305 4.645 4.340 0.000 0.000 0.268 298 L C -1.719 174.919 176.870 -0.386 0.000 1.032 298 L CA -2.084 52.670 54.840 -0.144 0.000 0.805 298 L CB 1.021 43.007 42.059 -0.121 0.000 1.253 298 L HN 0.469 nan 8.230 nan 0.000 0.452 299 P HA -0.118 nan 4.420 nan 0.000 0.215 299 P C 0.596 177.733 177.300 -0.271 0.000 1.157 299 P CA 1.080 63.740 63.100 -0.734 0.000 0.863 299 P CB 0.208 31.511 31.700 -0.661 0.000 0.787 300 D N -0.585 119.703 120.400 -0.187 0.000 2.144 300 D HA -0.164 4.476 4.640 0.000 0.000 0.199 300 D C 2.077 178.404 176.300 0.045 0.000 0.984 300 D CA 1.126 55.091 54.000 -0.059 0.000 0.834 300 D CB -0.458 40.309 40.800 -0.056 0.000 0.955 300 D HN 0.306 nan 8.370 nan 0.000 0.465 301 Q N 0.303 120.103 119.800 -0.001 0.000 2.020 301 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 301 Q C 2.329 178.368 176.000 0.065 0.000 0.982 301 Q CA 0.996 56.818 55.803 0.032 0.000 0.838 301 Q CB -0.049 28.696 28.738 0.012 0.000 0.899 301 Q HN 0.144 nan 8.270 nan 0.000 0.423 302 R N -0.027 120.505 120.500 0.053 0.000 2.103 302 R HA -0.203 4.137 4.340 0.000 0.000 0.242 302 R C 2.155 178.535 176.300 0.134 0.000 1.142 302 R CA 1.468 57.633 56.100 0.108 0.000 0.960 302 R CB -0.356 30.030 30.300 0.144 0.000 0.858 302 R HN 0.233 nan 8.270 nan 0.000 0.439 303 F N 2.058 121.993 119.950 -0.024 0.000 2.065 303 F HA -0.256 4.271 4.527 0.000 0.000 0.298 303 F C 2.192 177.995 175.800 0.005 0.000 1.112 303 F CA 1.877 59.866 58.000 -0.018 0.000 1.212 303 F CB -0.099 38.876 39.000 -0.043 0.000 0.975 303 F HN 0.052 nan 8.300 nan 0.000 0.476 304 E N -0.055 120.187 120.200 0.070 0.000 2.152 304 E HA -0.195 4.155 4.350 0.000 0.000 0.192 304 E C 2.328 178.901 176.600 -0.045 0.000 0.983 304 E CA 0.880 57.262 56.400 -0.031 0.000 0.818 304 E CB -0.495 29.240 29.700 0.059 0.000 0.758 304 E HN 0.482 nan 8.360 nan 0.000 0.467 305 R N 0.941 121.444 120.500 0.006 0.000 2.075 305 R HA -0.063 4.277 4.340 0.000 0.000 0.232 305 R C 2.454 178.773 176.300 0.032 0.000 1.126 305 R CA 0.794 56.905 56.100 0.017 0.000 0.963 305 R CB -0.152 30.179 30.300 0.053 0.000 0.858 305 R HN 0.102 nan 8.270 nan 0.000 0.435 306 L N 0.400 121.665 121.223 0.069 0.000 2.027 306 L HA -0.143 4.197 4.340 0.000 0.000 0.206 306 L C 2.483 179.393 176.870 0.066 0.000 1.074 306 L CA 1.174 56.124 54.840 0.183 0.000 0.745 306 L CB -0.448 41.660 42.059 0.082 0.000 0.898 306 L HN 0.221 nan 8.230 nan 0.000 0.433 307 I N -0.183 120.317 120.570 -0.117 0.000 2.248 307 I HA -0.337 3.833 4.170 0.000 0.000 0.248 307 I C 2.584 178.664 176.117 -0.061 0.000 1.107 307 I CA 1.519 62.735 61.300 -0.139 0.000 1.373 307 I CB -0.308 37.538 38.000 -0.257 0.000 1.055 307 I HN 0.288 nan 8.210 nan 0.000 0.418 308 K N 0.548 120.913 120.400 -0.058 0.000 1.992 308 K HA -0.090 4.230 4.320 0.000 0.000 0.210 308 K C 2.006 178.555 176.600 -0.086 0.000 1.036 308 K CA 0.899 57.152 56.287 -0.057 0.000 0.946 308 K CB -0.237 32.230 32.500 -0.056 0.000 0.742 308 K HN 0.170 nan 8.250 nan 0.000 0.442 309 E N -0.391 119.715 120.200 -0.156 0.000 2.233 309 E HA -0.212 4.138 4.350 0.000 0.000 0.199 309 E C 0.852 177.137 176.600 -0.525 0.000 1.004 309 E CA 1.582 57.742 56.400 -0.401 0.000 0.819 309 E CB 0.087 29.408 29.700 -0.631 0.000 0.738 309 E HN 0.383 nan 8.360 nan 0.000 0.478 310 Y N -2.231 118.096 120.300 0.045 0.000 2.610 310 Y HA 0.271 4.821 4.550 0.000 0.000 0.254 310 Y C 1.222 177.151 175.900 0.049 0.000 1.110 310 Y CA 0.158 58.311 58.100 0.088 0.000 1.238 310 Y CB 1.197 39.776 38.460 0.199 0.000 1.322 310 Y HN 0.013 nan 8.280 nan 0.000 0.547 311 G N 1.636 110.504 108.800 0.113 0.000 2.225 311 G HA2 -0.301 3.659 3.960 0.000 0.000 0.267 311 G HA3 -0.301 3.659 3.960 0.000 0.000 0.267 311 G C 0.121 175.049 174.900 0.047 0.000 1.024 311 G CA 0.328 45.462 45.100 0.057 0.000 0.784 311 G HN 0.283 nan 8.290 nan 0.000 0.507 312 L N 0.842 122.084 121.223 0.032 0.000 2.467 312 L HA 0.397 4.737 4.340 0.000 0.000 0.270 312 L C 1.558 178.395 176.870 -0.055 0.000 1.205 312 L CA 0.058 54.879 54.840 -0.032 0.000 0.828 312 L CB 0.437 42.421 42.059 -0.125 0.000 1.101 312 L HN 0.444 nan 8.230 nan 0.000 0.479 313 S N 0.230 115.917 115.700 -0.023 0.000 2.608 313 S HA 0.091 4.561 4.470 0.000 0.000 0.261 313 S C 0.733 175.316 174.600 -0.028 0.000 1.314 313 S CA -0.732 57.471 58.200 0.005 0.000 0.992 313 S CB 0.995 64.247 63.200 0.086 0.000 0.935 313 S HN 0.650 nan 8.310 nan 0.000 0.564 314 E N -0.228 119.986 120.200 0.022 0.000 2.268 314 E HA -0.157 4.193 4.350 0.000 0.000 0.195 314 E C 1.444 178.177 176.600 0.222 0.000 0.995 314 E CA 1.121 57.579 56.400 0.097 0.000 0.836 314 E CB -0.273 29.557 29.700 0.217 0.000 0.763 314 E HN 0.856 nan 8.360 nan 0.000 0.491 315 Y N 1.667 122.005 120.300 0.064 0.000 2.220 315 Y HA -0.125 4.425 4.550 0.000 0.000 0.291 315 Y C 1.915 177.836 175.900 0.035 0.000 1.129 315 Y CA 1.426 59.560 58.100 0.056 0.000 1.161 315 Y CB 0.177 38.653 38.460 0.026 0.000 0.997 315 Y HN -0.086 nan 8.280 nan 0.000 0.522 316 E N 0.512 120.599 120.200 -0.189 0.000 2.028 316 E HA -0.141 4.209 4.350 0.000 0.000 0.191 316 E C 2.416 178.864 176.600 -0.253 0.000 0.988 316 E CA 1.132 57.343 56.400 -0.315 0.000 0.799 316 E CB -0.377 29.221 29.700 -0.170 0.000 0.755 316 E HN 0.558 nan 8.360 nan 0.000 0.447 317 A N 1.044 123.757 122.820 -0.179 0.000 1.908 317 A HA -0.161 4.159 4.320 0.000 0.000 0.218 317 A C 2.411 180.054 177.584 0.098 0.000 1.181 317 A CA 1.908 53.859 52.037 -0.144 0.000 0.627 317 A CB -1.420 17.354 19.000 -0.378 0.000 0.818 317 A HN 0.386 nan 8.150 nan 0.000 0.445 318 G N 0.158 109.121 108.800 0.272 0.000 2.491 318 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 318 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 318 G C 1.533 176.461 174.900 0.045 0.000 1.180 318 G CA 1.241 46.488 45.100 0.245 0.000 0.774 318 G HN 0.499 nan 8.290 nan 0.000 0.562 319 I N 0.500 121.018 120.570 -0.086 0.000 2.208 319 I HA -0.162 4.008 4.170 0.000 0.000 0.245 319 I C 2.659 178.750 176.117 -0.044 0.000 1.097 319 I CA 0.831 62.065 61.300 -0.110 0.000 1.363 319 I CB -0.204 37.640 38.000 -0.259 0.000 1.051 319 I HN 0.140 nan 8.210 nan 0.000 0.413 320 L N -0.287 120.894 121.223 -0.071 0.000 2.217 320 L HA -0.120 4.220 4.340 0.000 0.000 0.211 320 L C 2.372 179.288 176.870 0.076 0.000 1.107 320 L CA 0.855 55.667 54.840 -0.047 0.000 0.783 320 L CB -0.449 41.514 42.059 -0.160 0.000 0.919 320 L HN 0.149 nan 8.230 nan 0.000 0.442 321 V N -0.694 119.294 119.914 0.124 0.000 2.685 321 V HA -0.072 4.048 4.120 0.000 0.000 0.244 321 V C 2.046 178.263 176.094 0.206 0.000 1.054 321 V CA 0.905 63.329 62.300 0.207 0.000 1.076 321 V CB -0.408 31.527 31.823 0.187 0.000 0.725 321 V HN 0.407 nan 8.190 nan 0.000 0.467 322 N N -0.191 118.582 118.700 0.122 0.000 2.289 322 N HA -0.111 4.629 4.740 0.000 0.000 0.184 322 N C 0.815 176.423 175.510 0.162 0.000 1.016 322 N CA 1.016 54.125 53.050 0.099 0.000 0.872 322 N CB -0.207 38.304 38.487 0.040 0.000 0.973 322 N HN 0.453 nan 8.380 nan 0.000 0.433 323 H N 0.820 119.924 119.070 0.057 0.000 2.786 323 H HA 0.228 4.784 4.556 0.000 0.000 0.284 323 H C 0.738 176.093 175.328 0.045 0.000 1.104 323 H CA -0.473 55.596 56.048 0.036 0.000 1.339 323 H CB 0.568 30.329 29.762 -0.002 0.000 1.427 323 H HN -0.076 nan 8.280 nan 0.000 0.497 324 K N 2.874 123.437 120.400 0.272 0.000 2.074 324 K HA -0.189 4.131 4.320 0.000 0.000 0.209 324 K C 0.845 177.441 176.600 -0.006 0.000 1.048 324 K CA 1.949 58.267 56.287 0.053 0.000 0.926 324 K CB 0.402 32.687 32.500 -0.359 0.000 0.713 324 K HN 0.449 nan 8.250 nan 0.000 0.444 325 E N -0.021 120.179 120.200 0.001 0.000 2.268 325 E HA -0.119 4.231 4.350 0.000 0.000 0.195 325 E C 1.753 178.281 176.600 -0.121 0.000 0.995 325 E CA 0.863 57.222 56.400 -0.068 0.000 0.836 325 E CB 0.126 29.801 29.700 -0.042 0.000 0.763 325 E HN 0.114 nan 8.360 nan 0.000 0.491 326 V N 0.066 119.825 119.914 -0.258 0.000 2.323 326 V HA -0.122 3.998 4.120 0.000 0.000 0.244 326 V C 2.281 178.395 176.094 0.034 0.000 1.041 326 V CA 1.889 64.081 62.300 -0.180 0.000 1.025 326 V CB -1.021 30.642 31.823 -0.268 0.000 0.656 326 V HN 0.422 nan 8.190 nan 0.000 0.451 327 G N -0.068 108.755 108.800 0.039 0.000 2.442 327 G HA2 -0.257 3.703 3.960 0.000 0.000 0.219 327 G HA3 -0.257 3.703 3.960 0.000 0.000 0.219 327 G C 1.208 176.209 174.900 0.168 0.000 1.141 327 G CA 1.107 46.270 45.100 0.104 0.000 0.763 327 G HN 0.500 nan 8.290 nan 0.000 0.554 328 D N -0.107 120.358 120.400 0.108 0.000 2.117 328 D HA -0.096 4.544 4.640 0.000 0.000 0.197 328 D C 1.937 178.296 176.300 0.098 0.000 0.987 328 D CA 0.459 54.508 54.000 0.082 0.000 0.829 328 D CB -0.403 40.414 40.800 0.028 0.000 0.961 328 D HN 0.341 nan 8.370 nan 0.000 0.460 329 F N 0.509 120.449 119.950 -0.017 0.000 2.075 329 F HA -0.213 4.314 4.527 0.000 0.000 0.297 329 F C 2.202 177.997 175.800 -0.009 0.000 1.113 329 F CA 1.192 59.172 58.000 -0.033 0.000 1.218 329 F CB -0.375 38.596 39.000 -0.047 0.000 0.984 329 F HN -0.092 nan 8.300 nan 0.000 0.472 330 F N 1.489 121.562 119.950 0.205 0.000 2.063 330 F HA -0.272 4.255 4.527 0.000 0.000 0.298 330 F C 2.360 178.103 175.800 -0.095 0.000 1.109 330 F CA 2.446 60.478 58.000 0.053 0.000 1.212 330 F CB -0.767 38.216 39.000 -0.029 0.000 0.973 330 F HN 0.070 nan 8.300 nan 0.000 0.480 331 E N -0.353 119.813 120.200 -0.057 0.000 2.153 331 E HA -0.250 4.100 4.350 0.000 0.000 0.194 331 E C 2.138 178.631 176.600 -0.179 0.000 0.988 331 E CA 1.206 57.500 56.400 -0.176 0.000 0.811 331 E CB -0.292 29.454 29.700 0.076 0.000 0.746 331 E HN 0.605 nan 8.360 nan 0.000 0.466 332 E N -0.020 120.079 120.200 -0.168 0.000 2.285 332 E HA -0.099 4.251 4.350 0.000 0.000 0.194 332 E C 1.785 178.247 176.600 -0.229 0.000 0.997 332 E CA 0.556 56.857 56.400 -0.164 0.000 0.845 332 E CB 0.141 29.717 29.700 -0.206 0.000 0.782 332 E HN 0.182 nan 8.360 nan 0.000 0.491 333 A N 0.487 123.088 122.820 -0.365 0.000 1.878 333 A HA -0.054 4.267 4.320 0.000 0.000 0.213 333 A C 2.204 179.661 177.584 -0.212 0.000 1.192 333 A CA 0.684 52.516 52.037 -0.342 0.000 0.619 333 A CB -0.587 18.216 19.000 -0.329 0.000 0.837 333 A HN 0.221 nan 8.150 nan 0.000 0.446 334 V N -0.177 119.497 119.914 -0.399 0.000 3.026 334 V HA -0.173 3.947 4.120 0.000 0.000 0.265 334 V C 2.395 178.428 176.094 -0.101 0.000 1.121 334 V CA 2.167 64.269 62.300 -0.330 0.000 1.142 334 V CB -0.833 30.592 31.823 -0.664 0.000 0.730 334 V HN 0.587 nan 8.190 nan 0.000 0.503 335 R N -1.276 119.200 120.500 -0.040 0.000 2.080 335 R HA -0.018 4.322 4.340 0.000 0.000 0.222 335 R C 2.177 178.498 176.300 0.034 0.000 1.107 335 R CA 1.259 57.370 56.100 0.017 0.000 0.980 335 R CB -0.218 30.102 30.300 0.033 0.000 0.879 335 R HN 0.625 nan 8.270 nan 0.000 0.439 336 H N -2.162 116.877 119.070 -0.052 0.000 2.457 336 H HA 0.062 4.618 4.556 0.000 0.000 0.294 336 H C -0.603 174.797 175.328 0.119 0.000 1.064 336 H CA 1.025 57.075 56.048 0.004 0.000 1.330 336 H CB 0.219 29.966 29.762 -0.026 0.000 1.395 336 H HN 0.008 nan 8.280 nan 0.000 0.541 337 F N 0.077 120.044 119.950 0.028 0.000 2.787 337 F HA 0.237 4.764 4.527 0.000 0.000 0.340 337 F C -0.325 175.464 175.800 -0.018 0.000 1.232 337 F CA -1.160 56.837 58.000 -0.005 0.000 1.051 337 F CB 1.036 40.030 39.000 -0.010 0.000 1.330 337 F HN -0.339 nan 8.300 nan 0.000 0.522 338 K N 3.659 123.788 120.400 -0.452 0.000 3.245 338 K HA 0.035 4.355 4.320 0.000 0.000 0.285 338 K C -0.248 176.167 176.600 -0.308 0.000 1.156 338 K CA 0.224 56.337 56.287 -0.290 0.000 1.162 338 K CB -0.181 32.187 32.500 -0.220 0.000 1.365 338 K HN 0.480 nan 8.250 nan 0.000 0.316 339 E N 0.629 120.690 120.200 -0.232 0.000 2.376 339 E HA 0.196 4.546 4.350 0.000 0.000 0.236 339 E C -2.386 174.278 176.600 0.107 0.000 0.962 339 E CA -2.627 53.758 56.400 -0.026 0.000 0.768 339 E CB 1.156 30.926 29.700 0.116 0.000 1.236 339 E HN 0.095 nan 8.360 nan 0.000 0.431 340 P HA -0.115 nan 4.420 nan 0.000 0.215 340 P C 0.985 178.472 177.300 0.311 0.000 1.157 340 P CA 1.090 64.348 63.100 0.264 0.000 0.859 340 P CB 0.294 32.232 31.700 0.397 0.000 0.786 341 K N -0.201 120.335 120.400 0.228 0.000 2.063 341 K HA -0.098 4.222 4.320 0.000 0.000 0.208 341 K C 2.203 178.938 176.600 0.224 0.000 1.048 341 K CA 1.897 58.301 56.287 0.196 0.000 0.928 341 K CB -1.105 31.483 32.500 0.146 0.000 0.713 341 K HN 0.064 nan 8.250 nan 0.000 0.442 342 G N 0.774 109.718 108.800 0.240 0.000 2.402 342 G HA2 -0.191 3.769 3.960 0.000 0.000 0.216 342 G HA3 -0.191 3.769 3.960 0.000 0.000 0.216 342 G C 1.485 176.598 174.900 0.355 0.000 1.162 342 G CA 0.903 46.181 45.100 0.297 0.000 0.777 342 G HN 0.276 nan 8.290 nan 0.000 0.539 343 I N 0.991 121.746 120.570 0.307 0.000 2.286 343 I HA -0.141 4.029 4.170 0.000 0.000 0.245 343 I C 2.843 179.198 176.117 0.397 0.000 1.104 343 I CA 0.680 62.169 61.300 0.316 0.000 1.397 343 I CB -0.222 37.879 38.000 0.168 0.000 1.072 343 I HN 0.098 nan 8.210 nan 0.000 0.417 344 V N 0.314 120.478 119.914 0.417 0.000 2.332 344 V HA -0.268 3.852 4.120 0.000 0.000 0.248 344 V C 2.135 178.325 176.094 0.160 0.000 1.055 344 V CA 2.000 64.436 62.300 0.226 0.000 1.038 344 V CB -1.266 30.581 31.823 0.041 0.000 0.651 344 V HN 0.399 nan 8.190 nan 0.000 0.450 345 N N -0.106 118.704 118.700 0.183 0.000 2.043 345 N HA -0.185 4.555 4.740 0.000 0.000 0.193 345 N C 1.454 176.993 175.510 0.048 0.000 1.037 345 N CA 2.153 55.261 53.050 0.098 0.000 0.851 345 N CB -0.632 37.916 38.487 0.102 0.000 1.027 345 N HN 0.682 nan 8.380 nan 0.000 0.422 346 W N 0.808 122.157 121.300 0.081 0.000 2.467 346 W HA 0.097 4.758 4.660 0.000 0.000 0.275 346 W C 2.084 178.635 176.519 0.054 0.000 1.239 346 W CA -0.062 57.322 57.345 0.065 0.000 1.266 346 W CB -0.540 28.962 29.460 0.069 0.000 1.112 346 W HN 0.077 nan 8.180 nan 0.000 0.576 347 L N 0.073 121.450 121.223 0.256 0.000 2.023 347 L HA -0.075 4.265 4.340 0.000 0.000 0.205 347 L C 1.985 178.872 176.870 0.028 0.000 1.073 347 L CA 1.977 56.897 54.840 0.133 0.000 0.745 347 L CB -0.879 41.284 42.059 0.173 0.000 0.900 347 L HN -0.050 nan 8.230 nan 0.000 0.435 348 I N -0.213 120.367 120.570 0.017 0.000 2.233 348 I HA -0.205 3.965 4.170 0.000 0.000 0.243 348 I C 1.733 177.837 176.117 -0.022 0.000 1.093 348 I CA 0.993 62.278 61.300 -0.024 0.000 1.380 348 I CB -0.362 37.615 38.000 -0.039 0.000 1.067 348 I HN 0.327 nan 8.210 nan 0.000 0.413 349 N N 0.044 118.719 118.700 -0.043 0.000 2.446 349 N HA -0.060 4.680 4.740 0.000 0.000 0.179 349 N C 0.873 176.314 175.510 -0.116 0.000 1.054 349 N CA 0.928 53.924 53.050 -0.090 0.000 0.905 349 N CB 0.081 38.474 38.487 -0.156 0.000 0.973 349 N HN 0.457 nan 8.380 nan 0.000 0.448 350 D N -0.663 119.689 120.400 -0.081 0.000 3.239 350 D HA 0.014 4.654 4.640 0.000 0.000 0.265 350 D C 1.729 178.040 176.300 0.017 0.000 1.442 350 D CA -0.226 53.750 54.000 -0.040 0.000 1.178 350 D CB -0.028 40.766 40.800 -0.009 0.000 1.198 350 D HN -0.064 nan 8.370 nan 0.000 0.366 351 L N 1.748 122.999 121.223 0.047 0.000 1.994 351 L HA -0.112 4.228 4.340 0.000 0.000 0.208 351 L C 2.198 179.036 176.870 -0.054 0.000 1.071 351 L CA 1.455 56.299 54.840 0.007 0.000 0.745 351 L CB -0.685 41.363 42.059 -0.018 0.000 0.892 351 L HN -0.036 nan 8.230 nan 0.000 0.431 352 L N 0.139 121.317 121.223 -0.076 0.000 2.013 352 L HA -0.148 4.192 4.340 0.000 0.000 0.212 352 L C 2.554 179.397 176.870 -0.046 0.000 1.073 352 L CA 2.143 56.933 54.840 -0.084 0.000 0.753 352 L CB -1.894 40.118 42.059 -0.078 0.000 0.890 352 L HN 0.431 nan 8.230 nan 0.000 0.432 353 G N -1.529 107.253 108.800 -0.030 0.000 2.408 353 G HA2 -0.185 3.775 3.960 0.000 0.000 0.217 353 G HA3 -0.185 3.775 3.960 0.000 0.000 0.217 353 G C 1.718 176.610 174.900 -0.013 0.000 1.150 353 G CA 0.555 45.644 45.100 -0.018 0.000 0.776 353 G HN 0.342 nan 8.290 nan 0.000 0.542 354 L N -0.201 121.015 121.223 -0.011 0.000 2.109 354 L HA 0.085 4.425 4.340 0.000 0.000 0.207 354 L C 2.833 179.699 176.870 -0.008 0.000 1.086 354 L CA 0.418 55.257 54.840 -0.002 0.000 0.760 354 L CB -0.222 41.845 42.059 0.013 0.000 0.910 354 L HN 0.203 nan 8.230 nan 0.000 0.437 355 L N -0.989 120.220 121.223 -0.023 0.000 2.093 355 L HA -0.165 4.175 4.340 0.000 0.000 0.208 355 L C 2.768 179.627 176.870 -0.018 0.000 1.085 355 L CA 1.017 55.841 54.840 -0.028 0.000 0.755 355 L CB -0.496 41.528 42.059 -0.059 0.000 0.904 355 L HN 0.174 nan 8.230 nan 0.000 0.435 356 R N 0.185 120.675 120.500 -0.017 0.000 2.091 356 R HA -0.180 4.160 4.340 0.000 0.000 0.238 356 R C 1.916 178.213 176.300 -0.005 0.000 1.136 356 R CA 1.816 57.911 56.100 -0.009 0.000 0.959 356 R CB -0.430 29.866 30.300 -0.006 0.000 0.856 356 R HN 0.374 nan 8.270 nan 0.000 0.437 357 D N 0.380 120.777 120.400 -0.004 0.000 2.117 357 D HA -0.126 4.514 4.640 0.000 0.000 0.197 357 D C 1.567 177.867 176.300 -0.000 0.000 0.987 357 D CA 1.218 55.217 54.000 -0.001 0.000 0.829 357 D CB -0.095 40.705 40.800 0.000 0.000 0.961 357 D HN 0.122 nan 8.370 nan 0.000 0.460 358 K N -0.241 120.159 120.400 -0.000 0.000 2.504 358 K HA 0.068 4.388 4.320 0.000 0.000 0.195 358 K C 0.985 177.585 176.600 0.000 0.000 1.036 358 K CA 0.655 56.943 56.287 0.002 0.000 0.984 358 K CB 0.266 32.768 32.500 0.003 0.000 0.788 358 K HN 0.212 nan 8.250 nan 0.000 0.488 359 G N 2.820 111.618 108.800 -0.002 0.000 2.198 359 G HA2 -0.258 3.702 3.960 0.000 0.000 0.257 359 G HA3 -0.258 3.702 3.960 0.000 0.000 0.257 359 G C -0.047 174.851 174.900 -0.003 0.000 1.042 359 G CA 0.410 45.508 45.100 -0.003 0.000 0.791 359 G HN 0.470 nan 8.290 nan 0.000 0.502 360 I N 0.248 120.815 120.570 -0.004 0.000 2.433 360 I HA 0.736 4.906 4.170 0.000 0.000 0.292 360 I C 0.535 176.648 176.117 -0.007 0.000 1.001 360 I CA -0.381 60.917 61.300 -0.004 0.000 1.119 360 I CB 1.738 39.737 38.000 -0.002 0.000 1.289 360 I HN 0.337 nan 8.210 nan 0.000 0.438 361 S N 5.682 121.383 115.700 0.002 0.000 2.585 361 S HA 0.138 4.608 4.470 0.000 0.000 0.273 361 S C 0.902 175.491 174.600 -0.020 0.000 1.339 361 S CA -0.571 57.637 58.200 0.013 0.000 1.028 361 S CB 1.491 64.710 63.200 0.031 0.000 0.906 361 S HN 0.798 nan 8.310 nan 0.000 0.528 362 I N 1.252 121.787 120.570 -0.058 0.000 2.614 362 I HA -0.081 4.089 4.170 0.000 0.000 0.258 362 I C 1.879 177.976 176.117 -0.032 0.000 1.189 362 I CA 1.432 62.645 61.300 -0.145 0.000 1.462 362 I CB -0.580 37.236 38.000 -0.307 0.000 1.092 362 I HN 0.811 nan 8.210 nan 0.000 0.442 363 E N 0.509 120.713 120.200 0.007 0.000 2.150 363 E HA -0.177 4.173 4.350 0.000 0.000 0.193 363 E C 1.427 178.053 176.600 0.043 0.000 0.985 363 E CA 1.347 57.771 56.400 0.040 0.000 0.814 363 E CB -0.187 29.531 29.700 0.029 0.000 0.752 363 E HN 0.600 nan 8.360 nan 0.000 0.466 364 E N 0.494 120.711 120.200 0.028 0.000 2.499 364 E HA 0.096 4.446 4.350 0.000 0.000 0.199 364 E C -0.272 176.347 176.600 0.032 0.000 1.016 364 E CA -0.168 56.248 56.400 0.027 0.000 0.933 364 E CB 0.706 30.416 29.700 0.017 0.000 1.050 364 E HN 0.059 nan 8.360 nan 0.000 0.462 365 S N 1.264 116.987 115.700 0.039 0.000 2.564 365 S HA 0.122 4.592 4.470 0.000 0.000 0.278 365 S C -1.692 172.957 174.600 0.081 0.000 1.333 365 S CA -1.225 56.999 58.200 0.040 0.000 1.048 365 S CB 1.173 64.369 63.200 -0.007 0.000 0.900 365 S HN -0.188 nan 8.310 nan 0.000 0.505 366 P HA 0.025 nan 4.420 nan 0.000 0.219 366 P C -0.117 177.301 177.300 0.197 0.000 1.150 366 P CA 0.376 63.542 63.100 0.111 0.000 0.814 366 P CB -0.044 31.705 31.700 0.082 0.000 0.787 367 V N 1.570 121.604 119.914 0.200 0.000 2.397 367 V HA 0.029 4.149 4.120 0.000 0.000 0.262 367 V C 0.751 176.989 176.094 0.240 0.000 1.047 367 V CA 0.146 62.621 62.300 0.293 0.000 1.003 367 V CB -0.354 31.608 31.823 0.231 0.000 1.037 367 V HN 0.053 nan 8.190 nan 0.000 0.480 368 K N 6.346 126.654 120.400 -0.153 0.000 2.098 368 K HA 0.342 4.662 4.320 0.000 0.000 0.257 368 K C -1.586 174.694 176.600 -0.534 0.000 0.999 368 K CA -1.602 54.452 56.287 -0.389 0.000 0.924 368 K CB 0.684 32.784 32.500 -0.665 0.000 1.028 368 K HN 0.195 nan 8.250 nan 0.000 0.466 369 P HA -0.209 nan 4.420 nan 0.000 0.217 369 P C 0.085 176.984 177.300 -0.668 0.000 1.148 369 P CA 1.383 63.863 63.100 -1.034 0.000 0.828 369 P CB 0.256 31.326 31.700 -1.050 0.000 0.783 370 E N -1.394 118.371 120.200 -0.726 0.000 2.051 370 E HA -0.207 4.143 4.350 0.000 0.000 0.192 370 E C 1.942 178.438 176.600 -0.172 0.000 0.991 370 E CA 1.331 57.397 56.400 -0.557 0.000 0.799 370 E CB -1.156 28.317 29.700 -0.377 0.000 0.748 370 E HN 0.549 nan 8.360 nan 0.000 0.449 371 H N -0.529 118.443 119.070 -0.164 0.000 2.389 371 H HA -0.042 4.514 4.556 0.000 0.000 0.299 371 H C 2.018 177.295 175.328 -0.084 0.000 1.081 371 H CA 0.681 56.674 56.048 -0.092 0.000 1.345 371 H CB 0.047 29.784 29.762 -0.040 0.000 1.393 371 H HN 0.039 nan 8.280 nan 0.000 0.520 372 L N 0.964 122.221 121.223 0.057 0.000 2.072 372 L HA -0.018 4.322 4.340 0.000 0.000 0.205 372 L C 2.536 179.381 176.870 -0.042 0.000 1.079 372 L CA 1.425 56.295 54.840 0.050 0.000 0.752 372 L CB -0.587 41.589 42.059 0.195 0.000 0.906 372 L HN 0.213 nan 8.230 nan 0.000 0.436 373 A N -0.841 121.938 122.820 -0.068 0.000 1.940 373 A HA -0.288 4.032 4.320 0.000 0.000 0.219 373 A C 2.313 179.797 177.584 -0.167 0.000 1.176 373 A CA 1.991 54.001 52.037 -0.045 0.000 0.631 373 A CB -0.707 18.301 19.000 0.013 0.000 0.814 373 A HN 0.616 nan 8.150 nan 0.000 0.446 374 E N -0.649 119.465 120.200 -0.144 0.000 2.047 374 E HA -0.185 4.165 4.350 0.000 0.000 0.191 374 E C 1.956 178.397 176.600 -0.266 0.000 0.987 374 E CA 1.284 57.567 56.400 -0.195 0.000 0.799 374 E CB -0.218 29.430 29.700 -0.087 0.000 0.752 374 E HN 0.452 nan 8.360 nan 0.000 0.449 375 L N 0.742 121.833 121.223 -0.221 0.000 2.012 375 L HA -0.169 4.171 4.340 0.000 0.000 0.210 375 L C 2.220 178.837 176.870 -0.422 0.000 1.073 375 L CA 1.588 56.252 54.840 -0.294 0.000 0.748 375 L CB -0.554 41.344 42.059 -0.268 0.000 0.891 375 L HN 0.062 nan 8.230 nan 0.000 0.431 376 V N -0.073 119.594 119.914 -0.412 0.000 2.759 376 V HA -0.249 3.871 4.120 0.000 0.000 0.256 376 V C 2.602 178.441 176.094 -0.426 0.000 1.080 376 V CA 1.809 63.863 62.300 -0.411 0.000 1.101 376 V CB -1.002 30.713 31.823 -0.181 0.000 0.698 376 V HN 0.547 nan 8.190 nan 0.000 0.477 377 K N 0.626 120.612 120.400 -0.690 0.000 2.001 377 K HA -0.135 4.185 4.320 0.000 0.000 0.208 377 K C 2.116 178.449 176.600 -0.446 0.000 1.048 377 K CA 1.546 57.245 56.287 -0.980 0.000 0.932 377 K CB -0.219 31.638 32.500 -1.072 0.000 0.715 377 K HN 0.434 nan 8.250 nan 0.000 0.437 378 L N 1.236 122.253 121.223 -0.343 0.000 2.079 378 L HA -0.202 4.138 4.340 0.000 0.000 0.210 378 L C 2.419 179.184 176.870 -0.174 0.000 1.081 378 L CA 0.645 55.353 54.840 -0.219 0.000 0.752 378 L CB -0.564 41.376 42.059 -0.198 0.000 0.896 378 L HN 0.234 nan 8.230 nan 0.000 0.433 379 I N 0.341 120.779 120.570 -0.220 0.000 2.252 379 I HA -0.218 3.952 4.170 0.000 0.000 0.245 379 I C 2.584 178.672 176.117 -0.048 0.000 1.102 379 I CA 1.395 62.611 61.300 -0.141 0.000 1.385 379 I CB -0.882 36.988 38.000 -0.216 0.000 1.064 379 I HN 0.246 nan 8.210 nan 0.000 0.414 380 K N 1.690 122.063 120.400 -0.045 0.000 2.031 380 K HA -0.134 4.186 4.320 0.000 0.000 0.205 380 K C 1.854 178.481 176.600 0.045 0.000 1.049 380 K CA 1.395 57.713 56.287 0.052 0.000 0.939 380 K CB -0.155 32.441 32.500 0.161 0.000 0.717 380 K HN 0.202 nan 8.250 nan 0.000 0.438 381 E N 0.327 120.529 120.200 0.004 0.000 2.516 381 E HA -0.039 4.311 4.350 0.000 0.000 0.199 381 E C -0.366 176.232 176.600 -0.002 0.000 1.069 381 E CA 0.250 56.656 56.400 0.009 0.000 0.876 381 E CB 0.096 29.785 29.700 -0.018 0.000 0.843 381 E HN 0.214 nan 8.360 nan 0.000 0.530 382 K N -1.524 118.872 120.400 -0.007 0.000 3.281 382 K HA -0.216 4.104 4.320 0.000 0.000 0.295 382 K C 0.829 177.419 176.600 -0.016 0.000 1.233 382 K CA 0.408 56.693 56.287 -0.003 0.000 0.866 382 K CB -1.872 30.635 32.500 0.011 0.000 1.265 382 K HN 0.033 nan 8.250 nan 0.000 0.482 383 V N 0.377 120.269 119.914 -0.037 0.000 2.427 383 V HA -0.109 4.011 4.120 0.000 0.000 0.248 383 V C 1.336 177.406 176.094 -0.040 0.000 1.051 383 V CA 2.033 64.308 62.300 -0.042 0.000 1.048 383 V CB -0.698 31.088 31.823 -0.062 0.000 0.666 383 V HN 0.463 nan 8.190 nan 0.000 0.456 384 I N -2.876 117.665 120.570 -0.048 0.000 3.145 384 I HA 0.722 4.892 4.170 0.000 0.000 0.313 384 I C -0.176 175.933 176.117 -0.014 0.000 1.122 384 I CA -0.769 60.511 61.300 -0.034 0.000 0.987 384 I CB 2.202 40.171 38.000 -0.051 0.000 1.236 384 I HN 0.006 nan 8.210 nan 0.000 0.453 385 S N 0.791 116.498 115.700 0.012 0.000 2.654 385 S HA 0.328 4.798 4.470 0.000 0.000 0.283 385 S C 0.814 175.467 174.600 0.087 0.000 1.180 385 S CA -0.151 58.076 58.200 0.045 0.000 1.021 385 S CB 1.461 64.689 63.200 0.046 0.000 1.018 385 S HN 0.736 nan 8.310 nan 0.000 0.532 386 T N 1.533 116.176 114.554 0.149 0.000 2.653 386 T HA -0.172 4.178 4.350 0.000 0.000 0.268 386 T C 1.753 176.593 174.700 0.234 0.000 1.035 386 T CA 1.770 64.037 62.100 0.278 0.000 1.154 386 T CB -0.445 68.569 68.868 0.243 0.000 0.862 386 T HN 0.642 nan 8.240 nan 0.000 0.441 387 K N 0.328 120.807 120.400 0.133 0.000 2.063 387 K HA -0.103 4.217 4.320 0.000 0.000 0.208 387 K C 2.182 178.840 176.600 0.097 0.000 1.048 387 K CA 1.192 57.538 56.287 0.098 0.000 0.928 387 K CB -0.231 32.305 32.500 0.061 0.000 0.713 387 K HN 0.295 nan 8.250 nan 0.000 0.442 388 I N 0.160 120.778 120.570 0.080 0.000 2.286 388 I HA -0.118 4.052 4.170 0.000 0.000 0.245 388 I C 2.502 178.658 176.117 0.065 0.000 1.104 388 I CA 1.247 62.579 61.300 0.053 0.000 1.397 388 I CB -1.735 36.278 38.000 0.022 0.000 1.072 388 I HN 0.219 nan 8.210 nan 0.000 0.417 389 G N 1.233 110.086 108.800 0.089 0.000 2.442 389 G HA2 -0.256 3.704 3.960 0.000 0.000 0.219 389 G HA3 -0.256 3.704 3.960 0.000 0.000 0.219 389 G C 1.816 176.872 174.900 0.261 0.000 1.141 389 G CA 0.549 45.681 45.100 0.054 0.000 0.763 389 G HN 0.361 nan 8.290 nan 0.000 0.554 390 K N 0.063 120.687 120.400 0.374 0.000 2.228 390 K HA 0.052 4.372 4.320 0.000 0.000 0.202 390 K C 2.353 179.051 176.600 0.164 0.000 1.051 390 K CA 0.785 57.258 56.287 0.310 0.000 0.960 390 K CB 0.033 32.639 32.500 0.177 0.000 0.743 390 K HN 0.376 nan 8.250 nan 0.000 0.458 391 E N 0.346 120.614 120.200 0.113 0.000 2.107 391 E HA -0.136 4.214 4.350 0.000 0.000 0.191 391 E C 2.038 178.670 176.600 0.053 0.000 0.982 391 E CA 1.368 57.807 56.400 0.066 0.000 0.809 391 E CB 0.121 29.848 29.700 0.046 0.000 0.756 391 E HN 0.198 nan 8.360 nan 0.000 0.459 392 V N -0.528 119.414 119.914 0.047 0.000 2.488 392 V HA -0.113 4.007 4.120 0.000 0.000 0.246 392 V C 2.231 178.343 176.094 0.029 0.000 1.046 392 V CA 1.008 63.318 62.300 0.016 0.000 1.053 392 V CB -0.511 31.298 31.823 -0.022 0.000 0.679 392 V HN 0.173 nan 8.190 nan 0.000 0.458 393 I N 0.017 120.631 120.570 0.074 0.000 2.286 393 I HA -0.226 3.944 4.170 0.000 0.000 0.248 393 I C 2.779 178.948 176.117 0.086 0.000 1.115 393 I CA 1.742 63.105 61.300 0.105 0.000 1.392 393 I CB -0.141 37.996 38.000 0.229 0.000 1.065 393 I HN 0.279 nan 8.210 nan 0.000 0.418 394 K N 0.149 120.597 120.400 0.079 0.000 2.063 394 K HA -0.265 4.055 4.320 0.000 0.000 0.208 394 K C 2.056 178.678 176.600 0.036 0.000 1.048 394 K CA 1.817 58.136 56.287 0.053 0.000 0.928 394 K CB -0.127 32.401 32.500 0.046 0.000 0.713 394 K HN 0.422 nan 8.250 nan 0.000 0.442 395 E N 0.159 120.376 120.200 0.028 0.000 2.170 395 E HA -0.066 4.284 4.350 0.000 0.000 0.191 395 E C 2.003 178.608 176.600 0.008 0.000 0.981 395 E CA 0.291 56.699 56.400 0.014 0.000 0.830 395 E CB 0.151 29.854 29.700 0.005 0.000 0.775 395 E HN 0.246 nan 8.360 nan 0.000 0.470 396 M N 0.041 119.648 119.600 0.011 0.000 2.082 396 M HA -0.209 4.271 4.480 0.000 0.000 0.258 396 M C 2.281 178.601 176.300 0.033 0.000 1.069 396 M CA 1.326 56.632 55.300 0.010 0.000 1.102 396 M CB -0.079 32.535 32.600 0.023 0.000 1.336 396 M HN 0.045 nan 8.290 nan 0.000 0.404 397 V N -0.215 119.724 119.914 0.042 0.000 2.407 397 V HA -0.249 3.871 4.120 0.000 0.000 0.248 397 V C 2.135 178.246 176.094 0.028 0.000 1.055 397 V CA 2.012 64.336 62.300 0.040 0.000 1.049 397 V CB -0.602 31.242 31.823 0.035 0.000 0.662 397 V HN 0.435 nan 8.190 nan 0.000 0.455 398 E N 0.258 120.471 120.200 0.021 0.000 2.106 398 E HA -0.151 4.199 4.350 0.000 0.000 0.192 398 E C 2.220 178.827 176.600 0.012 0.000 0.984 398 E CA 1.871 58.280 56.400 0.015 0.000 0.806 398 E CB -0.091 29.616 29.700 0.012 0.000 0.750 398 E HN 0.832 nan 8.360 nan 0.000 0.458 399 T N -5.381 109.179 114.554 0.008 0.000 3.156 399 T HA 0.394 4.744 4.350 0.000 0.000 0.236 399 T C 1.599 176.304 174.700 0.007 0.000 0.978 399 T CA 0.545 62.647 62.100 0.002 0.000 1.240 399 T CB 0.369 69.231 68.868 -0.010 0.000 0.951 399 T HN 0.226 nan 8.240 nan 0.000 0.420 400 G N 1.251 110.053 108.800 0.003 0.000 2.227 400 G HA2 -0.083 3.877 3.960 0.000 0.000 0.168 400 G HA3 -0.083 3.877 3.960 0.000 0.000 0.168 400 G C -0.118 174.748 174.900 -0.057 0.000 1.006 400 G CA -0.321 44.789 45.100 0.016 0.000 0.684 400 G HN 0.673 nan 8.290 nan 0.000 0.489 401 K N 1.795 122.141 120.400 -0.091 0.000 2.202 401 K HA 0.473 4.793 4.320 0.000 0.000 0.264 401 K C 0.879 177.309 176.600 -0.284 0.000 1.010 401 K CA 0.226 56.422 56.287 -0.151 0.000 0.940 401 K CB 0.550 32.994 32.500 -0.093 0.000 0.983 401 K HN 0.233 nan 8.250 nan 0.000 0.475 402 T N 2.024 116.368 114.554 -0.350 0.000 2.906 402 T HA -0.019 4.331 4.350 0.000 0.000 0.320 402 T C -1.557 173.012 174.700 -0.220 0.000 1.088 402 T CA -1.331 60.528 62.100 -0.402 0.000 1.120 402 T CB 0.149 68.868 68.868 -0.249 0.000 1.000 402 T HN 0.416 nan 8.240 nan 0.000 0.550 403 P HA -0.185 nan 4.420 nan 0.000 0.215 403 P C 1.941 179.177 177.300 -0.108 0.000 1.157 403 P CA 1.618 64.644 63.100 -0.124 0.000 0.868 403 P CB -0.232 31.392 31.700 -0.127 0.000 0.788 404 S N -0.463 115.173 115.700 -0.106 0.000 2.382 404 S HA -0.240 4.230 4.470 0.000 0.000 0.228 404 S C 2.270 176.826 174.600 -0.073 0.000 1.027 404 S CA 1.024 59.174 58.200 -0.084 0.000 0.991 404 S CB -1.407 61.749 63.200 -0.074 0.000 0.823 404 S HN 0.120 nan 8.310 nan 0.000 0.469 405 Q N 0.989 120.739 119.800 -0.083 0.000 2.014 405 Q HA -0.140 4.200 4.340 0.000 0.000 0.207 405 Q C 2.373 178.337 176.000 -0.060 0.000 0.993 405 Q CA 2.248 58.008 55.803 -0.071 0.000 0.850 405 Q CB -0.481 28.204 28.738 -0.087 0.000 0.916 405 Q HN 0.940 nan 8.270 nan 0.000 0.417 406 I N -2.984 117.547 120.570 -0.065 0.000 2.928 406 I HA -0.077 4.093 4.170 0.000 0.000 0.266 406 I C 1.972 178.063 176.117 -0.042 0.000 1.234 406 I CA 0.306 61.577 61.300 -0.049 0.000 1.483 406 I CB -0.210 37.762 38.000 -0.047 0.000 1.097 406 I HN -0.070 nan 8.210 nan 0.000 0.455 407 V N 1.824 121.708 119.914 -0.050 0.000 2.307 407 V HA -0.256 3.864 4.120 0.000 0.000 0.245 407 V C 2.683 178.755 176.094 -0.036 0.000 1.045 407 V CA 2.406 64.679 62.300 -0.045 0.000 1.024 407 V CB -0.532 31.257 31.823 -0.056 0.000 0.651 407 V HN 0.521 nan 8.190 nan 0.000 0.449 408 E N 0.058 120.236 120.200 -0.037 0.000 2.028 408 E HA -0.243 4.107 4.350 0.000 0.000 0.191 408 E C 2.147 178.732 176.600 -0.025 0.000 0.988 408 E CA 1.444 57.826 56.400 -0.030 0.000 0.799 408 E CB -0.116 29.566 29.700 -0.031 0.000 0.755 408 E HN 0.660 nan 8.360 nan 0.000 0.447 409 E N -0.181 120.003 120.200 -0.027 0.000 2.331 409 E HA -0.174 4.176 4.350 0.000 0.000 0.199 409 E C 1.165 177.755 176.600 -0.018 0.000 1.008 409 E CA 0.834 57.220 56.400 -0.022 0.000 0.843 409 E CB 0.136 29.822 29.700 -0.024 0.000 0.761 409 E HN 0.142 nan 8.360 nan 0.000 0.507 410 K N -0.780 119.609 120.400 -0.018 0.000 2.477 410 K HA 0.199 4.519 4.320 0.000 0.000 0.208 410 K C 0.048 176.640 176.600 -0.013 0.000 1.117 410 K CA 0.377 56.656 56.287 -0.014 0.000 1.039 410 K CB 1.938 34.430 32.500 -0.013 0.000 0.937 410 K HN 0.124 nan 8.250 nan 0.000 0.570 411 G N 3.159 111.950 108.800 -0.015 0.000 3.019 411 G HA2 -0.170 3.790 3.960 0.000 0.000 0.686 411 G HA3 -0.170 3.790 3.960 0.000 0.000 0.686 411 G C -0.195 174.696 174.900 -0.016 0.000 1.056 411 G CA -0.502 44.589 45.100 -0.014 0.000 0.774 411 G HN 0.097 nan 8.290 nan 0.000 0.583 412 L N 0.000 121.213 121.223 -0.017 0.000 2.949 412 L HA 0.000 4.340 4.340 0.000 0.000 0.249 412 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 412 L CB 0.000 42.047 42.059 -0.021 0.000 0.961 412 L HN 0.000 nan 8.230 nan 0.000 0.502