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 2yzc_1_H DATA FIRST_RESID 11 DATA SEQUENCE TKVVLGQNQY GKAEVRLVKV TRNTARHEIQ DLNVTSQLRG DFEAAHTAGD DATA SEQUENCE NAHVVATDTQ KNTVYAFARD GFATTEEFLL RLGKHFTEGF DWVTGGRWAA DATA SEQUENCE QQFFWDRIND HDHAFSRNKS EVRTAVLEIS GSEQAIVAGI EGLTVLKSTG DATA SEQUENCE SEFHGFPRDK YTTLQETTDR ILATDVSARW RYNTVEVDFD AVYASVRGLL DATA SEQUENCE LKAFAETHSL ALQQTMYEMG RAVIETHPEI DEIKMSLPNK HHFLVDLQPF DATA SEQUENCE GQDNPNEVFY AADRPYGLIE ATIQREGSRA DHPIWSN 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.697 174.700 -0.004 0.000 1.109 11 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 11 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 12 K N 0.747 121.144 120.400 -0.005 0.000 2.154 12 K HA 0.792 5.113 4.320 0.000 0.000 0.264 12 K C -0.114 176.483 176.600 -0.006 0.000 1.008 12 K CA -0.347 55.937 56.287 -0.005 0.000 0.937 12 K CB 1.028 33.525 32.500 -0.005 0.000 1.002 12 K HN 1.061 nan 8.250 nan 0.000 0.469 13 V N 2.039 121.949 119.914 -0.007 0.000 2.435 13 V HA 0.525 4.645 4.120 0.000 0.000 0.290 13 V C -0.455 175.633 176.094 -0.011 0.000 1.030 13 V CA -0.791 61.504 62.300 -0.008 0.000 0.881 13 V CB 1.553 33.372 31.823 -0.006 0.000 0.983 13 V HN 0.623 nan 8.190 nan 0.000 0.445 14 V N 5.398 125.303 119.914 -0.015 0.000 2.680 14 V HA 0.433 4.553 4.120 0.000 0.000 0.309 14 V C -0.177 175.897 176.094 -0.033 0.000 1.052 14 V CA -0.737 61.550 62.300 -0.021 0.000 0.908 14 V CB 2.177 33.989 31.823 -0.018 0.000 1.001 14 V HN 0.694 nan 8.190 nan 0.000 0.431 15 L N 3.771 124.965 121.223 -0.049 0.000 2.313 15 L HA 0.558 4.898 4.340 0.000 0.000 0.282 15 L C 0.862 177.686 176.870 -0.078 0.000 1.092 15 L CA 0.405 55.191 54.840 -0.090 0.000 0.831 15 L CB 0.762 42.737 42.059 -0.140 0.000 1.159 15 L HN 0.877 nan 8.230 nan 0.000 0.442 16 G N 3.938 112.694 108.800 -0.074 0.000 2.882 16 G HA2 0.219 4.179 3.960 0.000 0.000 0.164 16 G HA3 0.219 4.179 3.960 0.000 0.000 0.164 16 G C -0.593 174.277 174.900 -0.050 0.000 1.429 16 G CA -0.509 44.562 45.100 -0.048 0.000 1.059 16 G HN 0.651 nan 8.290 nan 0.000 0.581 17 Q N 0.355 120.139 119.800 -0.027 0.000 2.361 17 Q HA 0.288 4.628 4.340 0.000 0.000 0.276 17 Q C -0.456 175.535 176.000 -0.015 0.000 1.022 17 Q CA 0.634 56.430 55.803 -0.012 0.000 0.898 17 Q CB 0.507 29.242 28.738 -0.005 0.000 1.246 17 Q HN 0.661 nan 8.270 nan 0.000 0.410 18 N N 0.051 118.761 118.700 0.018 0.000 2.710 18 N HA 0.400 5.140 4.740 0.000 0.000 0.257 18 N C -1.901 173.672 175.510 0.105 0.000 1.327 18 N CA -0.919 52.158 53.050 0.044 0.000 0.861 18 N CB 1.479 39.961 38.487 -0.009 0.000 1.532 18 N HN 0.582 nan 8.380 nan 0.000 0.499 19 Q N -1.033 118.823 119.800 0.093 0.000 2.647 19 Q HA 0.502 4.842 4.340 0.000 0.000 0.283 19 Q C -1.935 174.089 176.000 0.038 0.000 0.943 19 Q CA -1.108 54.724 55.803 0.049 0.000 0.813 19 Q CB 1.725 30.422 28.738 -0.069 0.000 1.477 19 Q HN 0.832 nan 8.270 nan 0.000 0.393 20 Y N -1.298 118.846 120.300 -0.261 0.000 2.656 20 Y HA 0.894 5.444 4.550 0.000 0.000 0.334 20 Y C -0.676 175.035 175.900 -0.315 0.000 1.179 20 Y CA -0.003 57.931 58.100 -0.277 0.000 1.050 20 Y CB 1.377 39.644 38.460 -0.322 0.000 1.308 20 Y HN 1.146 nan 8.280 nan 0.000 0.456 21 G N 1.562 110.035 108.800 -0.544 0.000 2.336 21 G HA2 0.386 4.346 3.960 0.000 0.000 0.286 21 G HA3 0.386 4.346 3.960 0.000 0.000 0.286 21 G C -2.203 172.527 174.900 -0.284 0.000 1.269 21 G CA -1.154 43.585 45.100 -0.601 0.000 0.873 21 G HN 0.639 nan 8.290 nan 0.000 0.494 22 K N 0.244 120.491 120.400 -0.254 0.000 2.206 22 K HA 0.794 5.114 4.320 0.000 0.000 0.264 22 K C 0.001 176.522 176.600 -0.132 0.000 0.967 22 K CA 0.211 56.412 56.287 -0.143 0.000 0.844 22 K CB 1.317 33.757 32.500 -0.101 0.000 1.099 22 K HN 1.034 nan 8.250 nan 0.000 0.441 23 A N 3.455 126.220 122.820 -0.092 0.000 2.325 23 A HA 0.445 4.765 4.320 0.000 0.000 0.333 23 A C -0.843 176.718 177.584 -0.038 0.000 1.155 23 A CA -0.416 51.575 52.037 -0.076 0.000 0.814 23 A CB 0.227 19.185 19.000 -0.071 0.000 1.206 23 A HN 0.935 nan 8.150 nan 0.000 0.482 24 E N -0.115 120.069 120.200 -0.028 0.000 2.230 24 E HA -0.129 4.221 4.350 0.000 0.000 0.206 24 E C -0.811 175.803 176.600 0.023 0.000 1.309 24 E CA 0.409 56.813 56.400 0.007 0.000 0.697 24 E CB -1.531 28.180 29.700 0.019 0.000 1.146 24 E HN 0.391 nan 8.360 nan 0.000 0.363 25 V N 2.188 122.102 119.914 0.001 0.000 2.389 25 V HA 0.096 4.216 4.120 0.000 0.000 0.264 25 V C 0.890 177.007 176.094 0.037 0.000 1.049 25 V CA -0.125 62.176 62.300 0.002 0.000 0.932 25 V CB 0.845 32.599 31.823 -0.115 0.000 1.011 25 V HN 0.196 nan 8.190 nan 0.000 0.475 26 R N 4.516 125.090 120.500 0.123 0.000 2.242 26 R HA 0.398 4.738 4.340 0.000 0.000 0.334 26 R C -0.628 175.804 176.300 0.221 0.000 1.071 26 R CA -0.426 55.771 56.100 0.161 0.000 0.922 26 R CB 0.935 31.323 30.300 0.148 0.000 1.023 26 R HN 0.547 nan 8.270 nan 0.000 0.458 27 L N 3.046 124.372 121.223 0.171 0.000 2.365 27 L HA 0.500 4.840 4.340 0.000 0.000 0.273 27 L C -1.122 175.839 176.870 0.152 0.000 1.000 27 L CA -0.664 54.297 54.840 0.201 0.000 0.819 27 L CB 2.270 44.361 42.059 0.053 0.000 1.284 27 L HN 0.242 nan 8.230 nan 0.000 0.418 28 V N 4.328 124.321 119.914 0.133 0.000 2.443 28 V HA 0.531 4.651 4.120 0.000 0.000 0.293 28 V C -0.671 175.428 176.094 0.007 0.000 1.021 28 V CA -0.654 61.672 62.300 0.044 0.000 0.848 28 V CB 1.565 33.384 31.823 -0.008 0.000 0.998 28 V HN 0.760 nan 8.190 nan 0.000 0.424 29 K N 4.712 125.090 120.400 -0.036 0.000 2.339 29 K HA 0.645 4.966 4.320 0.000 0.000 0.264 29 K C -1.195 175.298 176.600 -0.178 0.000 0.986 29 K CA -0.317 55.921 56.287 -0.081 0.000 0.866 29 K CB 1.604 34.051 32.500 -0.088 0.000 1.103 29 K HN 0.387 nan 8.250 nan 0.000 0.441 30 V N 4.148 123.959 119.914 -0.172 0.000 2.427 30 V HA 0.388 4.508 4.120 0.000 0.000 0.286 30 V C -0.288 175.676 176.094 -0.217 0.000 1.034 30 V CA -0.676 61.495 62.300 -0.214 0.000 0.893 30 V CB 1.738 33.435 31.823 -0.210 0.000 0.982 30 V HN 0.853 nan 8.190 nan 0.000 0.452 31 T N 5.732 120.160 114.554 -0.211 0.000 2.743 31 T HA 0.433 4.783 4.350 0.000 0.000 0.292 31 T C 0.363 174.938 174.700 -0.208 0.000 0.972 31 T CA -0.517 61.475 62.100 -0.180 0.000 0.967 31 T CB 0.289 69.074 68.868 -0.139 0.000 0.926 31 T HN 0.824 nan 8.240 nan 0.000 0.459 32 R N 2.254 122.610 120.500 -0.239 0.000 2.772 32 R HA 0.353 4.693 4.340 0.000 0.000 0.358 32 R C 0.295 176.543 176.300 -0.087 0.000 1.143 32 R CA -0.496 55.432 56.100 -0.287 0.000 1.153 32 R CB -0.694 29.207 30.300 -0.665 0.000 1.329 32 R HN 0.395 nan 8.270 nan 0.000 0.615 33 N N 0.596 119.271 118.700 -0.041 0.000 2.084 33 N HA -0.136 4.604 4.740 0.000 0.000 0.190 33 N C 0.605 176.128 175.510 0.023 0.000 1.030 33 N CA 1.755 54.796 53.050 -0.014 0.000 0.849 33 N CB 0.158 38.637 38.487 -0.014 0.000 1.012 33 N HN 0.567 nan 8.380 nan 0.000 0.423 34 T N -3.068 111.520 114.554 0.056 0.000 2.870 34 T HA 0.613 4.963 4.350 0.000 0.000 0.277 34 T C 0.981 175.775 174.700 0.158 0.000 1.000 34 T CA -0.555 61.592 62.100 0.079 0.000 0.982 34 T CB 1.524 70.429 68.868 0.062 0.000 1.249 34 T HN -0.004 nan 8.240 nan 0.000 0.589 35 A N -0.203 122.691 122.820 0.123 0.000 2.168 35 A HA 0.198 4.518 4.320 0.000 0.000 0.215 35 A C 1.557 179.214 177.584 0.121 0.000 1.152 35 A CA 0.493 52.602 52.037 0.120 0.000 0.716 35 A CB -0.644 18.383 19.000 0.044 0.000 0.794 35 A HN 0.628 nan 8.150 nan 0.000 0.465 36 R N 1.476 122.066 120.500 0.149 0.000 2.608 36 R HA 0.210 4.550 4.340 0.000 0.000 0.277 36 R C -0.635 175.834 176.300 0.282 0.000 1.341 36 R CA -0.157 56.029 56.100 0.144 0.000 1.199 36 R CB -1.186 29.168 30.300 0.089 0.000 1.156 36 R HN 0.637 nan 8.270 nan 0.000 0.558 37 H N 1.727 120.903 119.070 0.177 0.000 2.707 37 H HA 0.143 4.699 4.556 0.000 0.000 0.359 37 H C -0.101 175.379 175.328 0.254 0.000 1.113 37 H CA -0.300 55.873 56.048 0.208 0.000 1.422 37 H CB 1.060 30.999 29.762 0.294 0.000 1.443 37 H HN 0.406 nan 8.280 nan 0.000 0.591 38 E N 2.180 122.491 120.200 0.185 0.000 2.256 38 E HA 0.355 4.705 4.350 0.000 0.000 0.267 38 E C -0.531 175.959 176.600 -0.183 0.000 0.892 38 E CA -0.782 55.641 56.400 0.039 0.000 0.775 38 E CB 2.710 32.404 29.700 -0.010 0.000 1.207 38 E HN 0.340 nan 8.360 nan 0.000 0.420 39 I N 1.594 121.963 120.570 -0.335 0.000 2.509 39 I HA 0.306 4.476 4.170 0.000 0.000 0.293 39 I C -0.289 175.674 176.117 -0.256 0.000 1.020 39 I CA -0.585 60.440 61.300 -0.458 0.000 1.088 39 I CB 1.713 39.153 38.000 -0.933 0.000 1.267 39 I HN 0.356 nan 8.210 nan 0.000 0.430 40 Q N 3.555 123.227 119.800 -0.213 0.000 2.292 40 Q HA 0.358 4.698 4.340 0.000 0.000 0.270 40 Q C -1.406 174.585 176.000 -0.015 0.000 1.024 40 Q CA -0.653 55.086 55.803 -0.108 0.000 0.768 40 Q CB 2.812 31.418 28.738 -0.220 0.000 1.250 40 Q HN 0.395 nan 8.270 nan 0.000 0.447 41 D N 3.684 124.136 120.400 0.086 0.000 2.481 41 D HA 0.499 5.139 4.640 0.000 0.000 0.246 41 D C -1.346 175.045 176.300 0.153 0.000 1.109 41 D CA -0.237 53.890 54.000 0.212 0.000 0.845 41 D CB 0.861 41.965 40.800 0.506 0.000 1.160 41 D HN 0.441 nan 8.370 nan 0.000 0.534 42 L N 2.897 124.194 121.223 0.124 0.000 2.371 42 L HA 0.520 4.860 4.340 0.000 0.000 0.262 42 L C 0.048 176.976 176.870 0.098 0.000 1.006 42 L CA -0.983 53.853 54.840 -0.007 0.000 0.818 42 L CB 2.395 44.420 42.059 -0.057 0.000 1.354 42 L HN 0.301 nan 8.230 nan 0.000 0.415 43 N N 1.039 119.748 118.700 0.015 0.000 2.626 43 N HA 0.452 5.192 4.740 0.000 0.000 0.249 43 N C -1.538 173.967 175.510 -0.008 0.000 1.021 43 N CA -0.344 52.762 53.050 0.094 0.000 0.886 43 N CB 1.481 40.088 38.487 0.200 0.000 1.149 43 N HN 0.255 nan 8.380 nan 0.000 0.517 44 V N 2.163 122.073 119.914 -0.007 0.000 2.539 44 V HA 0.470 4.590 4.120 0.000 0.000 0.292 44 V C 0.292 176.360 176.094 -0.042 0.000 1.045 44 V CA -0.259 62.026 62.300 -0.024 0.000 0.945 44 V CB 1.636 33.458 31.823 -0.002 0.000 0.993 44 V HN 0.525 nan 8.190 nan 0.000 0.464 45 T N 2.897 117.418 114.554 -0.055 0.000 2.881 45 T HA 0.466 4.816 4.350 0.000 0.000 0.290 45 T C -0.523 174.097 174.700 -0.133 0.000 1.000 45 T CA -0.409 61.632 62.100 -0.099 0.000 0.978 45 T CB 1.540 70.339 68.868 -0.115 0.000 0.997 45 T HN 0.717 nan 8.240 nan 0.000 0.443 46 S N 3.308 118.886 115.700 -0.203 0.000 2.561 46 S HA 0.581 5.051 4.470 0.000 0.000 0.303 46 S C -1.260 172.988 174.600 -0.587 0.000 1.110 46 S CA -0.611 57.381 58.200 -0.347 0.000 1.034 46 S CB 0.802 63.946 63.200 -0.094 0.000 1.010 46 S HN 0.667 nan 8.310 nan 0.000 0.482 47 Q N 3.548 122.816 119.800 -0.887 0.000 2.331 47 Q HA 0.526 4.866 4.340 0.000 0.000 0.272 47 Q C -1.224 174.256 176.000 -0.867 0.000 1.062 47 Q CA -0.685 54.651 55.803 -0.778 0.000 0.806 47 Q CB 2.255 30.666 28.738 -0.545 0.000 1.312 47 Q HN 0.638 nan 8.270 nan 0.000 0.431 48 L N 1.735 122.528 121.223 -0.716 0.000 2.344 48 L HA 0.670 5.010 4.340 0.000 0.000 0.272 48 L C -0.159 176.717 176.870 0.010 0.000 1.035 48 L CA -0.793 53.836 54.840 -0.352 0.000 0.807 48 L CB 1.235 43.148 42.059 -0.242 0.000 1.237 48 L HN 0.428 nan 8.230 nan 0.000 0.442 49 R N 0.350 120.978 120.500 0.213 0.000 2.744 49 R HA 0.821 5.161 4.340 0.000 0.000 0.279 49 R C -0.328 176.143 176.300 0.285 0.000 0.977 49 R CA -0.478 55.821 56.100 0.331 0.000 0.906 49 R CB 2.312 32.672 30.300 0.101 0.000 1.197 49 R HN 0.875 nan 8.270 nan 0.000 0.463 50 G N 0.828 109.699 108.800 0.118 0.000 2.513 50 G HA2 -0.066 3.894 3.960 0.000 0.000 0.182 50 G HA3 -0.066 3.894 3.960 0.000 0.000 0.182 50 G C -1.754 172.900 174.900 -0.410 0.000 1.190 50 G CA -0.671 44.304 45.100 -0.208 0.000 0.987 50 G HN 0.510 nan 8.290 nan 0.000 0.479 51 D N 0.447 120.539 120.400 -0.514 0.000 2.441 51 D HA 0.587 5.227 4.640 0.000 0.000 0.221 51 D C -0.290 175.758 176.300 -0.420 0.000 1.156 51 D CA -0.443 53.374 54.000 -0.304 0.000 0.896 51 D CB -0.283 40.476 40.800 -0.069 0.000 1.028 51 D HN 0.219 nan 8.370 nan 0.000 0.509 52 F N 2.058 122.115 119.950 0.177 0.000 2.814 52 F HA 0.194 4.721 4.527 0.000 0.000 0.326 52 F C 1.710 177.617 175.800 0.178 0.000 1.159 52 F CA -0.605 57.495 58.000 0.168 0.000 1.234 52 F CB 0.619 39.743 39.000 0.206 0.000 1.016 52 F HN 0.258 nan 8.300 nan 0.000 0.510 53 E N 1.955 122.265 120.200 0.182 0.000 2.038 53 E HA -0.215 4.135 4.350 0.000 0.000 0.195 53 E C 2.297 178.958 176.600 0.102 0.000 1.000 53 E CA 1.939 58.404 56.400 0.107 0.000 0.803 53 E CB -0.075 29.646 29.700 0.035 0.000 0.750 53 E HN 0.333 nan 8.360 nan 0.000 0.448 54 A N 0.573 123.409 122.820 0.027 0.000 1.969 54 A HA 0.003 4.323 4.320 0.000 0.000 0.218 54 A C 2.409 179.970 177.584 -0.039 0.000 1.169 54 A CA 1.880 53.893 52.037 -0.040 0.000 0.635 54 A CB -0.924 17.990 19.000 -0.144 0.000 0.810 54 A HN 0.397 nan 8.150 nan 0.000 0.445 55 A N -0.567 122.243 122.820 -0.016 0.000 1.908 55 A HA -0.170 4.150 4.320 0.000 0.000 0.218 55 A C 1.958 179.440 177.584 -0.171 0.000 1.181 55 A CA 2.026 53.987 52.037 -0.128 0.000 0.627 55 A CB -0.767 18.121 19.000 -0.187 0.000 0.818 55 A HN 0.676 nan 8.150 nan 0.000 0.445 56 H N -0.603 118.434 119.070 -0.055 0.000 2.355 56 H HA -0.018 4.538 4.556 0.000 0.000 0.303 56 H C 2.586 177.887 175.328 -0.045 0.000 1.061 56 H CA 2.000 58.018 56.048 -0.050 0.000 1.368 56 H CB -0.341 29.407 29.762 -0.024 0.000 1.412 56 H HN 0.633 nan 8.280 nan 0.000 0.523 57 T N -2.593 112.017 114.554 0.093 0.000 2.985 57 T HA 0.187 4.537 4.350 0.000 0.000 0.266 57 T C 1.784 176.480 174.700 -0.006 0.000 1.076 57 T CA 0.814 62.933 62.100 0.032 0.000 1.135 57 T CB 0.078 68.958 68.868 0.020 0.000 0.890 57 T HN 0.329 nan 8.240 nan 0.000 0.480 58 A N -0.106 122.698 122.820 -0.027 0.000 2.548 58 A HA 0.701 5.021 4.320 0.000 0.000 0.236 58 A C 1.702 179.246 177.584 -0.066 0.000 1.246 58 A CA 0.443 52.452 52.037 -0.046 0.000 0.993 58 A CB -0.118 18.850 19.000 -0.054 0.000 1.209 58 A HN 1.298 nan 8.150 nan 0.000 0.570 59 G N 0.548 109.297 108.800 -0.084 0.000 2.147 59 G HA2 -0.236 3.724 3.960 0.000 0.000 0.244 59 G HA3 -0.236 3.724 3.960 0.000 0.000 0.244 59 G C -0.220 174.609 174.900 -0.119 0.000 1.005 59 G CA 0.367 45.401 45.100 -0.110 0.000 0.713 59 G HN 0.655 nan 8.290 nan 0.000 0.515 60 D N 0.244 120.568 120.400 -0.126 0.000 2.336 60 D HA 0.295 4.935 4.640 0.000 0.000 0.249 60 D C 1.112 177.305 176.300 -0.178 0.000 1.213 60 D CA -0.610 53.302 54.000 -0.147 0.000 0.870 60 D CB 0.146 40.846 40.800 -0.165 0.000 1.076 60 D HN 0.117 nan 8.370 nan 0.000 0.483 61 N N 3.106 121.711 118.700 -0.158 0.000 2.313 61 N HA 0.054 4.794 4.740 0.000 0.000 0.207 61 N C 1.207 176.631 175.510 -0.143 0.000 1.141 61 N CA 0.047 53.005 53.050 -0.153 0.000 0.830 61 N CB 0.693 39.106 38.487 -0.122 0.000 1.008 61 N HN 0.494 nan 8.380 nan 0.000 0.481 62 A N 0.388 123.083 122.820 -0.208 0.000 1.978 62 A HA -0.181 4.139 4.320 0.000 0.000 0.220 62 A C 1.384 178.814 177.584 -0.258 0.000 1.170 62 A CA 1.385 53.292 52.037 -0.217 0.000 0.636 62 A CB -0.388 18.434 19.000 -0.296 0.000 0.810 62 A HN 0.261 nan 8.150 nan 0.000 0.448 63 H N -1.555 117.221 119.070 -0.490 0.000 2.575 63 H HA 0.253 4.809 4.556 0.000 0.000 0.267 63 H C -0.005 175.319 175.328 -0.006 0.000 0.966 63 H CA -0.273 55.282 56.048 -0.821 0.000 1.165 63 H CB -0.140 29.097 29.762 -0.876 0.000 1.433 63 H HN 0.161 nan 8.280 nan 0.000 0.544 64 V N 2.745 122.708 119.914 0.081 0.000 2.313 64 V HA 0.033 4.153 4.120 0.000 0.000 0.252 64 V C 0.374 176.546 176.094 0.130 0.000 1.112 64 V CA -0.433 61.881 62.300 0.023 0.000 0.984 64 V CB 0.247 31.919 31.823 -0.252 0.000 1.157 64 V HN -0.038 nan 8.190 nan 0.000 0.493 65 V N 5.259 125.322 119.914 0.249 0.000 2.458 65 V HA 0.199 4.319 4.120 0.000 0.000 0.287 65 V C 1.192 177.368 176.094 0.137 0.000 1.009 65 V CA -0.022 62.336 62.300 0.096 0.000 1.091 65 V CB 0.489 32.217 31.823 -0.159 0.000 0.960 65 V HN 0.937 nan 8.190 nan 0.000 0.476 66 A N 4.568 127.448 122.820 0.101 0.000 2.565 66 A HA 0.185 4.505 4.320 0.000 0.000 0.237 66 A C 1.711 179.331 177.584 0.060 0.000 1.053 66 A CA 0.547 52.634 52.037 0.083 0.000 0.755 66 A CB 0.039 19.077 19.000 0.063 0.000 0.980 66 A HN 1.171 nan 8.150 nan 0.000 0.506 67 T N -0.394 114.192 114.554 0.054 0.000 2.881 67 T HA -0.190 4.160 4.350 0.000 0.000 0.270 67 T C 1.230 175.925 174.700 -0.009 0.000 1.068 67 T CA 1.905 63.990 62.100 -0.026 0.000 1.131 67 T CB -0.406 68.449 68.868 -0.022 0.000 0.871 67 T HN 0.734 nan 8.240 nan 0.000 0.479 68 D N 1.008 121.423 120.400 0.025 0.000 2.144 68 D HA -0.085 4.555 4.640 0.000 0.000 0.199 68 D C 2.150 178.489 176.300 0.065 0.000 0.984 68 D CA 1.435 55.461 54.000 0.044 0.000 0.834 68 D CB -0.372 40.455 40.800 0.045 0.000 0.955 68 D HN 0.381 nan 8.370 nan 0.000 0.465 69 T N -0.279 114.320 114.554 0.076 0.000 2.821 69 T HA -0.134 4.216 4.350 0.000 0.000 0.267 69 T C 1.847 176.633 174.700 0.144 0.000 1.046 69 T CA 0.996 63.167 62.100 0.118 0.000 1.139 69 T CB -0.189 68.771 68.868 0.152 0.000 0.871 69 T HN 0.277 nan 8.240 nan 0.000 0.454 70 Q N 0.582 120.436 119.800 0.090 0.000 2.124 70 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 70 Q C 2.403 178.439 176.000 0.060 0.000 0.977 70 Q CA 1.114 56.970 55.803 0.090 0.000 0.850 70 Q CB -0.136 28.465 28.738 -0.228 0.000 0.901 70 Q HN 0.418 nan 8.270 nan 0.000 0.429 71 K N 0.729 121.142 120.400 0.022 0.000 2.026 71 K HA -0.162 4.158 4.320 0.000 0.000 0.208 71 K C 1.585 178.229 176.600 0.072 0.000 1.048 71 K CA 1.282 57.580 56.287 0.017 0.000 0.929 71 K CB 0.067 32.610 32.500 0.072 0.000 0.713 71 K HN 0.137 nan 8.250 nan 0.000 0.439 72 N N 0.450 119.223 118.700 0.122 0.000 2.120 72 N HA -0.117 4.623 4.740 0.000 0.000 0.188 72 N C 1.676 177.222 175.510 0.060 0.000 1.024 72 N CA 1.773 54.915 53.050 0.152 0.000 0.852 72 N CB -0.722 37.832 38.487 0.112 0.000 1.003 72 N HN 0.254 nan 8.380 nan 0.000 0.424 73 T N 0.990 115.514 114.554 -0.050 0.000 2.788 73 T HA -0.050 4.300 4.350 0.000 0.000 0.268 73 T C 2.183 176.630 174.700 -0.422 0.000 1.044 73 T CA 0.734 62.623 62.100 -0.351 0.000 1.139 73 T CB -0.324 68.275 68.868 -0.449 0.000 0.867 73 T HN -0.021 nan 8.240 nan 0.000 0.454 74 V N 0.401 120.177 119.914 -0.230 0.000 2.255 74 V HA -0.202 3.919 4.120 0.000 0.000 0.247 74 V C 2.165 178.255 176.094 -0.005 0.000 1.051 74 V CA 1.676 63.871 62.300 -0.175 0.000 1.018 74 V CB -0.763 30.904 31.823 -0.261 0.000 0.641 74 V HN 0.470 nan 8.190 nan 0.000 0.445 75 Y N 0.511 120.867 120.300 0.092 0.000 2.242 75 Y HA -0.085 4.465 4.550 0.000 0.000 0.291 75 Y C 2.497 178.472 175.900 0.124 0.000 1.137 75 Y CA 1.039 59.202 58.100 0.105 0.000 1.181 75 Y CB -1.098 37.398 38.460 0.061 0.000 0.989 75 Y HN 0.185 nan 8.280 nan 0.000 0.527 76 A N -0.259 122.701 122.820 0.233 0.000 1.902 76 A HA -0.174 4.146 4.320 0.000 0.000 0.217 76 A C 2.173 179.974 177.584 0.361 0.000 1.181 76 A CA 1.425 53.594 52.037 0.221 0.000 0.623 76 A CB -1.326 17.757 19.000 0.138 0.000 0.818 76 A HN 0.514 nan 8.150 nan 0.000 0.443 77 F N -0.176 119.817 119.950 0.071 0.000 2.234 77 F HA -0.122 4.405 4.527 0.000 0.000 0.299 77 F C 2.817 178.782 175.800 0.275 0.000 1.087 77 F CA 0.260 58.325 58.000 0.109 0.000 1.340 77 F CB -0.049 38.952 39.000 0.001 0.000 1.031 77 F HN 0.327 nan 8.300 nan 0.000 0.500 78 A N 0.494 123.604 122.820 0.483 0.000 1.972 78 A HA -0.262 4.058 4.320 0.000 0.000 0.219 78 A C 1.978 179.701 177.584 0.232 0.000 1.169 78 A CA 1.686 53.893 52.037 0.284 0.000 0.635 78 A CB -0.679 18.425 19.000 0.174 0.000 0.810 78 A HN 0.278 nan 8.150 nan 0.000 0.446 79 R N 0.806 121.424 120.500 0.197 0.000 2.127 79 R HA -0.143 4.197 4.340 0.000 0.000 0.238 79 R C 0.890 177.236 176.300 0.077 0.000 1.134 79 R CA 2.071 58.239 56.100 0.113 0.000 0.975 79 R CB -0.565 29.796 30.300 0.101 0.000 0.865 79 R HN 0.510 nan 8.270 nan 0.000 0.447 80 D N -0.340 120.118 120.400 0.097 0.000 2.347 80 D HA 0.125 4.766 4.640 0.000 0.000 0.215 80 D C 0.730 177.062 176.300 0.053 0.000 0.976 80 D CA 1.224 55.252 54.000 0.046 0.000 0.884 80 D CB 0.027 40.831 40.800 0.006 0.000 0.915 80 D HN 0.447 nan 8.370 nan 0.000 0.526 81 G N 1.087 109.953 108.800 0.110 0.000 2.781 81 G HA2 -0.038 3.922 3.960 0.000 0.000 0.683 81 G HA3 -0.038 3.922 3.960 0.000 0.000 0.683 81 G C -0.669 174.348 174.900 0.195 0.000 1.390 81 G CA -0.461 44.648 45.100 0.015 0.000 0.850 81 G HN 0.217 nan 8.290 nan 0.000 0.557 82 F N -2.930 116.976 119.950 -0.073 0.000 2.628 82 F HA 0.830 5.357 4.527 0.000 0.000 0.309 82 F C 0.754 176.538 175.800 -0.027 0.000 1.108 82 F CA -0.457 57.529 58.000 -0.025 0.000 0.971 82 F CB 0.821 39.823 39.000 0.002 0.000 1.279 82 F HN 1.233 nan 8.300 nan 0.000 0.441 83 A N 0.923 123.814 122.820 0.118 0.000 1.897 83 A HA 0.340 4.660 4.320 0.000 0.000 0.215 83 A C 0.940 178.584 177.584 0.099 0.000 1.181 83 A CA 1.879 53.950 52.037 0.057 0.000 0.620 83 A CB -0.713 18.338 19.000 0.086 0.000 0.821 83 A HN 1.169 nan 8.150 nan 0.000 0.443 84 T N -6.581 108.102 114.554 0.214 0.000 2.816 84 T HA 0.432 4.782 4.350 0.000 0.000 0.299 84 T C 0.596 175.447 174.700 0.252 0.000 1.230 84 T CA 0.250 62.471 62.100 0.203 0.000 1.007 84 T CB 1.061 70.042 68.868 0.188 0.000 1.289 84 T HN -0.065 nan 8.240 nan 0.000 0.508 85 T N 0.893 115.524 114.554 0.128 0.000 2.746 85 T HA -0.070 4.280 4.350 0.000 0.000 0.267 85 T C 1.622 176.280 174.700 -0.071 0.000 1.039 85 T CA 2.025 64.150 62.100 0.041 0.000 1.142 85 T CB -0.430 68.401 68.868 -0.061 0.000 0.866 85 T HN 0.769 nan 8.240 nan 0.000 0.444 86 E N 0.938 120.988 120.200 -0.251 0.000 2.110 86 E HA -0.115 4.235 4.350 0.000 0.000 0.193 86 E C 2.170 178.576 176.600 -0.324 0.000 0.988 86 E CA 0.937 57.039 56.400 -0.497 0.000 0.804 86 E CB -0.144 28.731 29.700 -1.374 0.000 0.745 86 E HN 0.581 nan 8.360 nan 0.000 0.458 87 E N -0.428 119.682 120.200 -0.149 0.000 2.106 87 E HA -0.200 4.150 4.350 0.000 0.000 0.192 87 E C 1.716 178.327 176.600 0.018 0.000 0.984 87 E CA 0.700 57.101 56.400 0.001 0.000 0.806 87 E CB -0.111 29.665 29.700 0.127 0.000 0.750 87 E HN 0.251 nan 8.360 nan 0.000 0.458 88 F N 1.386 121.243 119.950 -0.155 0.000 2.102 88 F HA -0.124 4.403 4.527 0.000 0.000 0.298 88 F C 1.898 177.548 175.800 -0.250 0.000 1.105 88 F CA 1.251 59.074 58.000 -0.296 0.000 1.239 88 F CB -0.304 38.258 39.000 -0.729 0.000 0.991 88 F HN -0.002 nan 8.300 nan 0.000 0.474 89 L N -0.531 120.534 121.223 -0.263 0.000 2.083 89 L HA -0.235 4.105 4.340 0.000 0.000 0.209 89 L C 2.514 179.170 176.870 -0.356 0.000 1.083 89 L CA 1.052 55.701 54.840 -0.319 0.000 0.752 89 L CB -0.815 41.155 42.059 -0.148 0.000 0.899 89 L HN 0.198 nan 8.230 nan 0.000 0.433 90 L N -0.482 120.588 121.223 -0.255 0.000 2.046 90 L HA -0.228 4.112 4.340 0.000 0.000 0.208 90 L C 2.886 179.595 176.870 -0.268 0.000 1.077 90 L CA 1.265 55.971 54.840 -0.224 0.000 0.747 90 L CB -0.475 41.511 42.059 -0.123 0.000 0.896 90 L HN 0.245 nan 8.230 nan 0.000 0.432 91 R N 0.373 120.723 120.500 -0.249 0.000 2.081 91 R HA -0.173 4.167 4.340 0.000 0.000 0.235 91 R C 2.335 178.505 176.300 -0.217 0.000 1.131 91 R CA 1.418 57.379 56.100 -0.230 0.000 0.960 91 R CB -0.222 29.936 30.300 -0.235 0.000 0.856 91 R HN 0.301 nan 8.270 nan 0.000 0.436 92 L N -0.425 120.576 121.223 -0.369 0.000 1.994 92 L HA -0.105 4.235 4.340 0.000 0.000 0.208 92 L C 2.624 179.083 176.870 -0.684 0.000 1.071 92 L CA 1.547 56.122 54.840 -0.442 0.000 0.745 92 L CB -0.865 40.825 42.059 -0.615 0.000 0.892 92 L HN 0.456 nan 8.230 nan 0.000 0.431 93 G N 0.005 108.089 108.800 -1.194 0.000 2.446 93 G HA2 -0.269 3.691 3.960 0.000 0.000 0.217 93 G HA3 -0.269 3.691 3.960 0.000 0.000 0.217 93 G C 1.670 176.177 174.900 -0.654 0.000 1.168 93 G CA 0.791 44.878 45.100 -1.688 0.000 0.771 93 G HN 0.321 nan 8.290 nan 0.000 0.551 94 K N -0.519 119.655 120.400 -0.376 0.000 2.097 94 K HA -0.089 4.231 4.320 0.000 0.000 0.205 94 K C 2.215 178.728 176.600 -0.144 0.000 1.050 94 K CA 1.241 57.413 56.287 -0.192 0.000 0.938 94 K CB -0.272 32.140 32.500 -0.147 0.000 0.718 94 K HN 0.512 nan 8.250 nan 0.000 0.442 95 H N 0.289 119.215 119.070 -0.239 0.000 2.290 95 H HA -0.134 4.422 4.556 0.000 0.000 0.298 95 H C 1.641 176.822 175.328 -0.245 0.000 1.087 95 H CA 1.914 57.813 56.048 -0.247 0.000 1.291 95 H CB -0.188 29.422 29.762 -0.253 0.000 1.369 95 H HN 0.073 nan 8.280 nan 0.000 0.492 96 F N 0.376 120.241 119.950 -0.142 0.000 2.206 96 F HA -0.103 4.424 4.527 0.000 0.000 0.298 96 F C 2.899 178.739 175.800 0.065 0.000 1.090 96 F CA 1.648 59.663 58.000 0.025 0.000 1.323 96 F CB -0.900 38.239 39.000 0.232 0.000 1.028 96 F HN 0.413 nan 8.300 nan 0.000 0.492 97 T N -2.432 112.223 114.554 0.167 0.000 2.812 97 T HA -0.116 4.234 4.350 0.000 0.000 0.264 97 T C 1.694 176.371 174.700 -0.039 0.000 1.042 97 T CA 1.365 63.524 62.100 0.098 0.000 1.140 97 T CB -0.479 68.446 68.868 0.095 0.000 0.870 97 T HN 0.282 nan 8.240 nan 0.000 0.445 98 E N 1.002 121.137 120.200 -0.108 0.000 2.216 98 E HA 0.152 4.502 4.350 0.000 0.000 0.192 98 E C 2.359 178.795 176.600 -0.274 0.000 0.988 98 E CA 0.507 56.810 56.400 -0.161 0.000 0.834 98 E CB -0.285 29.331 29.700 -0.141 0.000 0.772 98 E HN 0.673 nan 8.360 nan 0.000 0.479 99 G N 0.077 108.630 108.800 -0.412 0.000 2.623 99 G HA2 -0.031 3.929 3.960 0.000 0.000 0.214 99 G HA3 -0.031 3.929 3.960 0.000 0.000 0.214 99 G C 0.089 174.342 174.900 -1.079 0.000 1.138 99 G CA 0.041 44.693 45.100 -0.748 0.000 0.794 99 G HN 0.009 nan 8.290 nan 0.000 0.535 100 F N 0.459 120.146 119.950 -0.438 0.000 2.536 100 F HA 0.361 4.888 4.527 0.000 0.000 0.322 100 F C 0.329 175.676 175.800 -0.755 0.000 1.144 100 F CA -1.299 56.228 58.000 -0.789 0.000 0.924 100 F CB 1.937 40.356 39.000 -0.968 0.000 1.181 100 F HN -0.135 nan 8.300 nan 0.000 0.438 101 D N 1.899 121.973 120.400 -0.544 0.000 2.178 101 D HA -0.190 4.450 4.640 0.000 0.000 0.201 101 D C 1.778 177.965 176.300 -0.188 0.000 0.980 101 D CA 1.661 55.505 54.000 -0.259 0.000 0.842 101 D CB -0.085 40.666 40.800 -0.082 0.000 0.948 101 D HN 0.776 nan 8.370 nan 0.000 0.472 102 W N 0.815 122.046 121.300 -0.115 0.000 3.047 102 W HA 0.244 4.905 4.660 0.000 0.000 0.250 102 W C 0.156 176.541 176.519 -0.224 0.000 1.314 102 W CA -0.322 56.863 57.345 -0.267 0.000 1.540 102 W CB -0.457 28.620 29.460 -0.638 0.000 1.127 102 W HN -0.358 nan 8.180 nan 0.000 0.679 103 V N 3.340 123.064 119.914 -0.316 0.000 2.348 103 V HA 0.134 4.255 4.120 0.000 0.000 0.270 103 V C 1.208 177.297 176.094 -0.007 0.000 1.037 103 V CA 0.537 62.799 62.300 -0.063 0.000 0.872 103 V CB 0.709 32.549 31.823 0.029 0.000 1.002 103 V HN 0.316 nan 8.190 nan 0.000 0.464 104 T N 0.784 115.352 114.554 0.024 0.000 3.040 104 T HA 0.520 4.870 4.350 0.000 0.000 0.250 104 T C 0.727 175.479 174.700 0.086 0.000 1.058 104 T CA 0.451 62.572 62.100 0.035 0.000 0.988 104 T CB 0.581 69.457 68.868 0.013 0.000 0.993 104 T HN 0.945 nan 8.240 nan 0.000 0.519 105 G N -1.124 107.760 108.800 0.141 0.000 2.348 105 G HA2 0.600 4.560 3.960 0.000 0.000 0.296 105 G HA3 0.600 4.560 3.960 0.000 0.000 0.296 105 G C -0.596 174.410 174.900 0.176 0.000 1.258 105 G CA -0.116 45.099 45.100 0.192 0.000 0.868 105 G HN 0.968 nan 8.290 nan 0.000 0.488 106 G N -1.327 107.479 108.800 0.010 0.000 2.327 106 G HA2 0.590 4.551 3.960 0.000 0.000 0.291 106 G HA3 0.590 4.551 3.960 0.000 0.000 0.291 106 G C -1.766 172.702 174.900 -0.721 0.000 1.290 106 G CA -0.149 44.625 45.100 -0.544 0.000 0.857 106 G HN 0.816 nan 8.290 nan 0.000 0.520 107 R N -0.259 119.569 120.500 -1.120 0.000 2.538 107 R HA 0.522 4.862 4.340 0.000 0.000 0.292 107 R C -1.641 174.115 176.300 -0.906 0.000 1.008 107 R CA -0.825 54.873 56.100 -0.671 0.000 0.896 107 R CB 1.233 31.298 30.300 -0.391 0.000 1.187 107 R HN 0.536 nan 8.270 nan 0.000 0.440 108 W N 3.548 124.771 121.300 -0.129 0.000 2.600 108 W HA 0.648 5.308 4.660 0.000 0.000 0.325 108 W C -0.695 175.734 176.519 -0.151 0.000 1.034 108 W CA -0.752 56.505 57.345 -0.148 0.000 1.226 108 W CB 2.181 31.555 29.460 -0.143 0.000 1.379 108 W HN 0.632 nan 8.180 nan 0.000 0.466 109 A N 2.112 124.926 122.820 -0.011 0.000 2.479 109 A HA 1.027 5.347 4.320 0.000 0.000 0.296 109 A C -1.346 176.199 177.584 -0.065 0.000 1.121 109 A CA -0.630 51.371 52.037 -0.061 0.000 0.743 109 A CB 1.937 20.877 19.000 -0.100 0.000 1.323 109 A HN 0.783 nan 8.150 nan 0.000 0.415 110 A N 0.296 123.055 122.820 -0.102 0.000 2.589 110 A HA 0.678 4.998 4.320 0.000 0.000 0.296 110 A C -1.224 176.235 177.584 -0.207 0.000 1.062 110 A CA -0.420 51.540 52.037 -0.128 0.000 0.686 110 A CB 1.124 20.062 19.000 -0.103 0.000 1.282 110 A HN 0.784 nan 8.150 nan 0.000 0.404 111 Q N 0.659 120.285 119.800 -0.290 0.000 2.282 111 Q HA 0.523 4.863 4.340 0.000 0.000 0.260 111 Q C -0.698 174.828 176.000 -0.790 0.000 0.964 111 Q CA -0.421 55.088 55.803 -0.490 0.000 0.880 111 Q CB 2.202 30.657 28.738 -0.472 0.000 1.286 111 Q HN 0.713 nan 8.270 nan 0.000 0.445 112 Q N 2.846 122.149 119.800 -0.828 0.000 2.316 112 Q HA 0.438 4.778 4.340 0.000 0.000 0.264 112 Q C -1.581 173.751 176.000 -1.112 0.000 0.987 112 Q CA -0.473 54.823 55.803 -0.845 0.000 0.852 112 Q CB 0.926 29.292 28.738 -0.620 0.000 1.287 112 Q HN 0.509 nan 8.270 nan 0.000 0.448 113 F N 3.072 122.770 119.950 -0.420 0.000 2.443 113 F HA 0.470 4.997 4.527 0.000 0.000 0.335 113 F C -0.476 175.066 175.800 -0.431 0.000 1.104 113 F CA -0.839 56.914 58.000 -0.412 0.000 1.013 113 F CB 0.982 39.872 39.000 -0.183 0.000 1.136 113 F HN 0.433 nan 8.300 nan 0.000 0.470 114 F N 1.011 121.021 119.950 0.099 0.000 2.385 114 F HA 0.454 4.981 4.527 0.000 0.000 0.336 114 F C -0.635 175.125 175.800 -0.067 0.000 1.100 114 F CA -0.782 57.267 58.000 0.081 0.000 1.116 114 F CB 0.937 39.981 39.000 0.073 0.000 1.166 114 F HN 0.364 nan 8.300 nan 0.000 0.511 115 W N 1.302 122.762 121.300 0.266 0.000 2.864 115 W HA 0.465 5.125 4.660 0.000 0.000 0.343 115 W C -1.115 175.552 176.519 0.246 0.000 1.109 115 W CA -0.574 56.891 57.345 0.200 0.000 1.192 115 W CB 1.436 30.940 29.460 0.072 0.000 1.426 115 W HN 0.270 nan 8.180 nan 0.000 0.529 116 D N 1.174 121.874 120.400 0.500 0.000 2.457 116 D HA 0.369 5.009 4.640 0.000 0.000 0.240 116 D C -0.227 176.321 176.300 0.414 0.000 1.041 116 D CA -0.916 53.307 54.000 0.373 0.000 0.861 116 D CB 1.721 42.652 40.800 0.218 0.000 1.394 116 D HN 0.124 nan 8.370 nan 0.000 0.473 117 R N 0.753 121.424 120.500 0.285 0.000 2.643 117 R HA 0.332 4.672 4.340 0.000 0.000 0.270 117 R C 0.228 176.547 176.300 0.032 0.000 1.061 117 R CA -0.233 55.899 56.100 0.054 0.000 1.107 117 R CB 0.818 31.101 30.300 -0.028 0.000 0.999 117 R HN 0.341 nan 8.270 nan 0.000 0.460 118 I N 2.949 123.488 120.570 -0.052 0.000 2.322 118 I HA -0.015 4.155 4.170 0.000 0.000 0.292 118 I C 0.127 176.239 176.117 -0.008 0.000 1.060 118 I CA 0.171 61.463 61.300 -0.012 0.000 1.309 118 I CB 0.280 38.251 38.000 -0.049 0.000 1.415 118 I HN 0.755 nan 8.210 nan 0.000 0.492 119 N N 4.900 123.605 118.700 0.008 0.000 2.714 119 N HA -0.251 4.489 4.740 0.000 0.000 0.252 119 N C 0.048 175.550 175.510 -0.013 0.000 1.014 119 N CA 0.686 53.737 53.050 0.003 0.000 0.735 119 N CB -0.771 37.718 38.487 0.004 0.000 0.924 119 N HN 0.806 nan 8.380 nan 0.000 0.540 120 D N -1.164 119.226 120.400 -0.015 0.000 2.983 120 D HA -0.258 4.382 4.640 0.000 0.000 0.225 120 D C -0.027 176.221 176.300 -0.087 0.000 1.174 120 D CA 1.113 55.091 54.000 -0.037 0.000 0.831 120 D CB -0.807 39.973 40.800 -0.034 0.000 1.104 120 D HN 0.601 nan 8.370 nan 0.000 0.421 121 H N 0.351 119.293 119.070 -0.213 0.000 2.815 121 H HA 0.040 4.596 4.556 0.000 0.000 0.350 121 H C 0.941 176.038 175.328 -0.386 0.000 1.080 121 H CA 0.829 56.690 56.048 -0.311 0.000 1.433 121 H CB 0.963 30.503 29.762 -0.371 0.000 1.432 121 H HN 0.079 nan 8.280 nan 0.000 0.592 122 D N 1.256 121.422 120.400 -0.390 0.000 2.178 122 D HA -0.136 4.504 4.640 0.000 0.000 0.202 122 D C 1.104 177.335 176.300 -0.114 0.000 0.974 122 D CA 1.483 55.355 54.000 -0.214 0.000 0.841 122 D CB 0.067 40.730 40.800 -0.228 0.000 0.953 122 D HN 0.754 nan 8.370 nan 0.000 0.478 123 H N -2.601 116.482 119.070 0.022 0.000 2.885 123 H HA 0.684 5.240 4.556 0.000 0.000 0.237 123 H C -0.829 174.306 175.328 -0.321 0.000 1.229 123 H CA -0.487 55.471 56.048 -0.150 0.000 0.947 123 H CB -0.062 29.555 29.762 -0.242 0.000 2.223 123 H HN -0.056 nan 8.280 nan 0.000 0.628 124 A N 1.305 123.651 122.820 -0.791 0.000 2.359 124 A HA 0.634 4.955 4.320 0.000 0.000 0.303 124 A C -1.657 175.505 177.584 -0.703 0.000 1.066 124 A CA -0.481 51.183 52.037 -0.621 0.000 0.730 124 A CB 1.250 19.739 19.000 -0.851 0.000 1.211 124 A HN 0.210 nan 8.150 nan 0.000 0.439 125 F N 0.655 120.623 119.950 0.031 0.000 2.640 125 F HA 0.777 5.304 4.527 0.000 0.000 0.324 125 F C 0.614 176.628 175.800 0.358 0.000 1.077 125 F CA -0.545 57.569 58.000 0.191 0.000 0.965 125 F CB 2.352 41.474 39.000 0.204 0.000 1.351 125 F HN 0.597 nan 8.300 nan 0.000 0.487 126 S N 0.766 116.842 115.700 0.627 0.000 2.536 126 S HA 0.653 5.123 4.470 0.000 0.000 0.287 126 S C -0.992 173.747 174.600 0.233 0.000 1.101 126 S CA -1.080 57.366 58.200 0.411 0.000 0.950 126 S CB 2.035 65.352 63.200 0.195 0.000 1.056 126 S HN 0.511 nan 8.310 nan 0.000 0.481 127 R N 2.142 122.493 120.500 -0.249 0.000 2.491 127 R HA 0.257 4.597 4.340 0.000 0.000 0.283 127 R C -0.369 175.780 176.300 -0.251 0.000 1.072 127 R CA -0.135 55.561 56.100 -0.673 0.000 1.048 127 R CB 0.062 29.859 30.300 -0.839 0.000 0.983 127 R HN 0.814 nan 8.270 nan 0.000 0.450 128 N N 2.676 121.276 118.700 -0.167 0.000 2.589 128 N HA 0.066 4.806 4.740 0.000 0.000 0.232 128 N C -0.271 175.239 175.510 -0.000 0.000 1.015 128 N CA -0.087 52.957 53.050 -0.011 0.000 0.931 128 N CB 0.557 39.099 38.487 0.092 0.000 1.150 128 N HN 0.356 nan 8.380 nan 0.000 0.512 129 K N 1.049 121.428 120.400 -0.035 0.000 2.458 129 K HA 0.139 4.459 4.320 0.000 0.000 0.194 129 K C 0.831 177.452 176.600 0.036 0.000 1.024 129 K CA 0.016 56.294 56.287 -0.015 0.000 1.108 129 K CB 0.379 32.841 32.500 -0.063 0.000 0.846 129 K HN 0.344 nan 8.250 nan 0.000 0.518 130 S N 1.494 117.224 115.700 0.049 0.000 2.515 130 S HA -0.096 4.374 4.470 0.000 0.000 0.231 130 S C 0.298 174.943 174.600 0.076 0.000 0.987 130 S CA 0.703 58.929 58.200 0.044 0.000 0.936 130 S CB -0.253 62.961 63.200 0.023 0.000 0.766 130 S HN 0.519 nan 8.310 nan 0.000 0.528 131 E N -1.131 119.161 120.200 0.154 0.000 2.401 131 E HA 0.531 4.881 4.350 0.000 0.000 0.280 131 E C -1.912 174.878 176.600 0.317 0.000 1.039 131 E CA -0.934 55.592 56.400 0.210 0.000 0.814 131 E CB 1.313 31.146 29.700 0.221 0.000 1.275 131 E HN -0.116 nan 8.360 nan 0.000 0.448 132 V N 1.299 121.369 119.914 0.261 0.000 2.531 132 V HA 0.492 4.612 4.120 0.000 0.000 0.301 132 V C -0.268 175.912 176.094 0.143 0.000 1.034 132 V CA -0.790 61.605 62.300 0.159 0.000 0.865 132 V CB 1.698 33.582 31.823 0.102 0.000 0.995 132 V HN 0.692 nan 8.190 nan 0.000 0.424 133 R N 2.709 123.202 120.500 -0.012 0.000 2.404 133 R HA 0.721 5.061 4.340 0.000 0.000 0.291 133 R C -0.206 175.977 176.300 -0.195 0.000 1.025 133 R CA -0.079 55.996 56.100 -0.042 0.000 0.991 133 R CB 1.478 31.588 30.300 -0.316 0.000 1.053 133 R HN 0.903 nan 8.270 nan 0.000 0.479 134 T N 0.087 114.561 114.554 -0.133 0.000 2.916 134 T HA 0.830 5.180 4.350 0.000 0.000 0.292 134 T C -0.984 173.592 174.700 -0.208 0.000 1.055 134 T CA -0.879 61.111 62.100 -0.182 0.000 1.009 134 T CB 2.006 70.789 68.868 -0.141 0.000 1.118 134 T HN 0.674 nan 8.240 nan 0.000 0.497 135 A N 1.209 123.909 122.820 -0.200 0.000 2.517 135 A HA 0.722 5.042 4.320 0.000 0.000 0.297 135 A C -1.304 176.178 177.584 -0.170 0.000 1.050 135 A CA -0.759 51.158 52.037 -0.200 0.000 0.694 135 A CB 1.728 20.612 19.000 -0.192 0.000 1.277 135 A HN 1.014 nan 8.150 nan 0.000 0.400 136 V N 2.448 122.254 119.914 -0.180 0.000 2.638 136 V HA 0.628 4.748 4.120 0.000 0.000 0.306 136 V C -0.985 175.038 176.094 -0.117 0.000 1.052 136 V CA -0.478 61.735 62.300 -0.146 0.000 0.885 136 V CB 1.584 33.296 31.823 -0.185 0.000 0.999 136 V HN 0.961 nan 8.190 nan 0.000 0.424 137 L N 4.020 125.228 121.223 -0.025 0.000 2.341 137 L HA 0.717 5.057 4.340 0.000 0.000 0.278 137 L C -0.442 176.502 176.870 0.124 0.000 1.005 137 L CA 0.279 55.146 54.840 0.045 0.000 0.818 137 L CB 1.757 43.871 42.059 0.092 0.000 1.259 137 L HN 0.715 nan 8.230 nan 0.000 0.418 138 E N 5.591 125.841 120.200 0.084 0.000 2.234 138 E HA 0.503 4.853 4.350 0.000 0.000 0.266 138 E C -1.288 175.412 176.600 0.166 0.000 0.877 138 E CA -0.540 55.921 56.400 0.101 0.000 0.758 138 E CB 2.392 32.101 29.700 0.016 0.000 1.170 138 E HN 0.566 nan 8.360 nan 0.000 0.415 139 I N 1.617 122.336 120.570 0.249 0.000 2.433 139 I HA 0.248 4.418 4.170 0.000 0.000 0.292 139 I C -0.191 176.016 176.117 0.151 0.000 1.001 139 I CA -0.522 60.907 61.300 0.215 0.000 1.119 139 I CB 1.989 40.160 38.000 0.285 0.000 1.289 139 I HN 0.269 nan 8.210 nan 0.000 0.438 140 S N 4.376 120.138 115.700 0.103 0.000 2.652 140 S HA 0.641 5.111 4.470 0.000 0.000 0.252 140 S C 0.192 174.825 174.600 0.054 0.000 1.219 140 S CA 0.296 58.537 58.200 0.068 0.000 1.151 140 S CB 0.450 63.675 63.200 0.042 0.000 1.080 140 S HN 1.140 nan 8.310 nan 0.000 0.481 141 G N 3.951 112.782 108.800 0.051 0.000 2.565 141 G HA2 -0.340 3.620 3.960 0.000 0.000 0.295 141 G HA3 -0.340 3.620 3.960 0.000 0.000 0.295 141 G C 1.061 175.981 174.900 0.034 0.000 1.165 141 G CA 0.823 45.943 45.100 0.033 0.000 0.977 141 G HN 1.752 nan 8.290 nan 0.000 0.546 142 S N 0.589 116.306 115.700 0.028 0.000 2.575 142 S HA 0.354 4.824 4.470 0.000 0.000 0.215 142 S C 0.692 175.314 174.600 0.037 0.000 0.966 142 S CA 1.218 59.433 58.200 0.025 0.000 0.911 142 S CB 0.413 63.623 63.200 0.017 0.000 0.780 142 S HN 0.922 nan 8.310 nan 0.000 0.514 143 E N 1.319 121.549 120.200 0.050 0.000 2.313 143 E HA 0.240 4.590 4.350 0.000 0.000 0.276 143 E C -0.974 175.675 176.600 0.082 0.000 1.031 143 E CA -0.340 56.101 56.400 0.069 0.000 0.857 143 E CB 0.557 30.305 29.700 0.080 0.000 1.040 143 E HN 0.372 nan 8.360 nan 0.000 0.408 144 Q N 2.274 122.124 119.800 0.083 0.000 2.320 144 Q HA 0.520 4.861 4.340 0.000 0.000 0.268 144 Q C -1.410 174.638 176.000 0.079 0.000 1.023 144 Q CA -0.674 55.176 55.803 0.079 0.000 0.744 144 Q CB 2.171 30.942 28.738 0.056 0.000 1.246 144 Q HN 0.558 nan 8.270 nan 0.000 0.462 145 A N 3.859 126.718 122.820 0.064 0.000 2.318 145 A HA 0.779 5.099 4.320 0.000 0.000 0.324 145 A C -0.744 176.806 177.584 -0.057 0.000 1.170 145 A CA -0.500 51.523 52.037 -0.024 0.000 0.810 145 A CB 0.633 19.565 19.000 -0.113 0.000 1.198 145 A HN 0.758 nan 8.150 nan 0.000 0.484 146 I N 2.338 122.890 120.570 -0.030 0.000 2.465 146 I HA 0.454 4.624 4.170 0.000 0.000 0.291 146 I C -0.945 175.107 176.117 -0.109 0.000 1.014 146 I CA -0.902 60.390 61.300 -0.013 0.000 1.093 146 I CB 2.238 40.334 38.000 0.159 0.000 1.267 146 I HN 0.299 nan 8.210 nan 0.000 0.431 147 V N 5.150 124.907 119.914 -0.261 0.000 2.483 147 V HA 0.695 4.815 4.120 0.000 0.000 0.297 147 V C 0.049 175.870 176.094 -0.455 0.000 1.027 147 V CA -0.415 61.621 62.300 -0.440 0.000 0.855 147 V CB 1.654 33.122 31.823 -0.592 0.000 0.995 147 V HN 0.847 nan 8.190 nan 0.000 0.424 148 A N 3.601 125.965 122.820 -0.761 0.000 2.311 148 A HA 1.045 5.365 4.320 0.000 0.000 0.334 148 A C 0.214 176.990 177.584 -1.345 0.000 1.139 148 A CA 0.051 51.603 52.037 -0.807 0.000 0.830 148 A CB 1.812 20.506 19.000 -0.510 0.000 1.234 148 A HN 1.264 nan 8.150 nan 0.000 0.483 149 G N -0.991 107.300 108.800 -0.849 0.000 2.600 149 G HA2 0.564 4.524 3.960 0.000 0.000 0.293 149 G HA3 0.564 4.524 3.960 0.000 0.000 0.293 149 G C -1.701 173.195 174.900 -0.007 0.000 1.408 149 G CA -0.281 44.435 45.100 -0.640 0.000 0.782 149 G HN 1.140 nan 8.290 nan 0.000 0.482 150 I N -0.052 120.626 120.570 0.179 0.000 2.722 150 I HA 0.699 4.869 4.170 0.000 0.000 0.295 150 I C -1.105 175.109 176.117 0.161 0.000 1.161 150 I CA -0.817 60.657 61.300 0.291 0.000 1.032 150 I CB 2.241 40.449 38.000 0.346 0.000 1.244 150 I HN 0.882 nan 8.210 nan 0.000 0.421 151 E N 4.396 124.678 120.200 0.136 0.000 2.430 151 E HA 0.547 4.898 4.350 0.000 0.000 0.279 151 E C 0.033 176.675 176.600 0.071 0.000 1.003 151 E CA -0.524 55.922 56.400 0.076 0.000 0.801 151 E CB 1.751 31.481 29.700 0.049 0.000 1.313 151 E HN 0.931 nan 8.360 nan 0.000 0.459 152 G N 0.449 109.267 108.800 0.029 0.000 2.155 152 G HA2 -0.263 3.697 3.960 0.000 0.000 0.257 152 G HA3 -0.263 3.697 3.960 0.000 0.000 0.257 152 G C -0.304 174.600 174.900 0.006 0.000 0.983 152 G CA 0.447 45.557 45.100 0.017 0.000 0.676 152 G HN 0.428 nan 8.290 nan 0.000 0.528 153 L N 2.643 123.862 121.223 -0.007 0.000 2.288 153 L HA 0.635 4.976 4.340 0.000 0.000 0.283 153 L C 0.497 177.307 176.870 -0.101 0.000 1.072 153 L CA -0.371 54.448 54.840 -0.034 0.000 0.862 153 L CB 0.528 42.574 42.059 -0.023 0.000 1.245 153 L HN 0.084 nan 8.230 nan 0.000 0.432 154 T N 4.965 119.461 114.554 -0.098 0.000 2.794 154 T HA 0.559 4.909 4.350 0.000 0.000 0.296 154 T C -0.053 174.544 174.700 -0.171 0.000 0.949 154 T CA -0.200 61.818 62.100 -0.136 0.000 1.101 154 T CB 0.907 69.718 68.868 -0.095 0.000 0.905 154 T HN 0.509 nan 8.240 nan 0.000 0.516 155 V N 2.187 121.936 119.914 -0.274 0.000 3.074 155 V HA 0.928 5.048 4.120 0.000 0.000 0.314 155 V C -0.910 175.065 176.094 -0.199 0.000 1.117 155 V CA -1.205 60.911 62.300 -0.306 0.000 1.014 155 V CB 2.050 33.457 31.823 -0.693 0.000 1.057 155 V HN 0.847 nan 8.190 nan 0.000 0.438 156 L N 1.037 122.271 121.223 0.018 0.000 2.545 156 L HA 0.646 4.986 4.340 0.000 0.000 0.258 156 L C -1.245 175.701 176.870 0.127 0.000 0.942 156 L CA -0.508 54.366 54.840 0.056 0.000 0.855 156 L CB 2.209 44.182 42.059 -0.142 0.000 1.374 156 L HN 0.828 nan 8.230 nan 0.000 0.411 157 K N 2.091 122.519 120.400 0.046 0.000 2.323 157 K HA 0.338 4.658 4.320 0.000 0.000 0.259 157 K C 0.472 176.992 176.600 -0.132 0.000 0.947 157 K CA -0.191 56.055 56.287 -0.068 0.000 0.819 157 K CB 2.046 34.423 32.500 -0.204 0.000 1.109 157 K HN 0.756 nan 8.250 nan 0.000 0.429 158 S N 0.410 116.040 115.700 -0.116 0.000 2.489 158 S HA -0.035 4.435 4.470 0.000 0.000 0.228 158 S C 0.982 175.535 174.600 -0.078 0.000 0.995 158 S CA 0.447 58.564 58.200 -0.139 0.000 0.934 158 S CB 0.163 63.312 63.200 -0.084 0.000 0.771 158 S HN 0.656 nan 8.310 nan 0.000 0.522 159 T N -1.224 113.298 114.554 -0.053 0.000 2.665 159 T HA 0.521 4.871 4.350 0.000 0.000 0.303 159 T C 0.034 174.717 174.700 -0.028 0.000 1.334 159 T CA 0.312 62.406 62.100 -0.009 0.000 1.011 159 T CB 0.915 69.804 68.868 0.034 0.000 1.573 159 T HN 1.048 nan 8.240 nan 0.000 0.492 160 G N 0.944 109.757 108.800 0.021 0.000 2.149 160 G HA2 -0.035 3.925 3.960 0.000 0.000 0.235 160 G HA3 -0.035 3.925 3.960 0.000 0.000 0.235 160 G C -0.011 174.765 174.900 -0.207 0.000 1.018 160 G CA 0.684 45.799 45.100 0.025 0.000 0.728 160 G HN 1.186 nan 8.290 nan 0.000 0.508 161 S N -0.672 114.929 115.700 -0.166 0.000 2.575 161 S HA 0.700 5.171 4.470 0.000 0.000 0.278 161 S C -0.496 174.056 174.600 -0.081 0.000 1.139 161 S CA -0.311 57.771 58.200 -0.196 0.000 0.954 161 S CB 1.623 64.741 63.200 -0.137 0.000 1.054 161 S HN 0.406 nan 8.310 nan 0.000 0.483 162 E N 1.974 122.126 120.200 -0.080 0.000 2.359 162 E HA 0.617 4.968 4.350 0.000 0.000 0.266 162 E C -1.830 174.853 176.600 0.138 0.000 0.920 162 E CA -0.830 55.611 56.400 0.070 0.000 0.788 162 E CB 2.059 31.822 29.700 0.104 0.000 1.279 162 E HN 0.438 nan 8.360 nan 0.000 0.438 163 F N 2.402 122.339 119.950 -0.021 0.000 3.395 163 F HA 0.255 4.782 4.527 0.000 0.000 0.382 163 F C -1.698 174.233 175.800 0.217 0.000 1.264 163 F CA -0.252 57.747 58.000 -0.001 0.000 1.277 163 F CB 0.507 39.532 39.000 0.041 0.000 1.780 163 F HN 0.613 nan 8.300 nan 0.000 0.691 164 H N 1.385 120.403 119.070 -0.088 0.000 2.990 164 H HA 0.755 5.312 4.556 0.000 0.000 0.336 164 H C 0.507 175.676 175.328 -0.265 0.000 1.306 164 H CA -1.258 54.677 56.048 -0.188 0.000 1.118 164 H CB 1.521 31.222 29.762 -0.102 0.000 1.856 164 H HN 0.722 nan 8.280 nan 0.000 0.538 165 G N -0.518 108.140 108.800 -0.237 0.000 2.176 165 G HA2 -0.261 3.699 3.960 0.000 0.000 0.253 165 G HA3 -0.261 3.699 3.960 0.000 0.000 0.253 165 G C 0.026 174.794 174.900 -0.219 0.000 0.979 165 G CA 0.115 45.111 45.100 -0.174 0.000 0.641 165 G HN 0.840 nan 8.290 nan 0.000 0.530 166 F N 1.294 121.100 119.950 -0.240 0.000 2.410 166 F HA 0.693 5.220 4.527 0.000 0.000 0.334 166 F C -0.858 174.894 175.800 -0.079 0.000 1.134 166 F CA -2.845 55.049 58.000 -0.177 0.000 1.227 166 F CB -0.534 38.309 39.000 -0.261 0.000 1.194 166 F HN 0.041 nan 8.300 nan 0.000 0.571 167 P HA 0.208 nan 4.420 nan 0.000 0.271 167 P C -1.244 176.135 177.300 0.133 0.000 1.218 167 P CA -0.430 62.717 63.100 0.078 0.000 0.780 167 P CB 0.803 32.558 31.700 0.091 0.000 0.901 168 R N 2.059 122.591 120.500 0.052 0.000 2.310 168 R HA 0.272 4.612 4.340 0.000 0.000 0.316 168 R C 0.157 176.490 176.300 0.055 0.000 1.004 168 R CA -0.650 55.495 56.100 0.074 0.000 0.900 168 R CB 0.869 31.173 30.300 0.006 0.000 1.152 168 R HN 0.552 nan 8.270 nan 0.000 0.513 169 D N 1.628 122.078 120.400 0.084 0.000 2.539 169 D HA 0.037 4.677 4.640 0.000 0.000 0.276 169 D C 0.759 177.050 176.300 -0.015 0.000 1.206 169 D CA -0.842 53.186 54.000 0.048 0.000 1.081 169 D CB 0.699 41.562 40.800 0.106 0.000 1.142 169 D HN 0.316 nan 8.370 nan 0.000 0.595 170 K N -1.223 119.092 120.400 -0.142 0.000 2.442 170 K HA -0.132 4.188 4.320 0.000 0.000 0.198 170 K C 0.588 176.954 176.600 -0.390 0.000 1.042 170 K CA 1.046 57.148 56.287 -0.309 0.000 0.958 170 K CB -0.479 31.738 32.500 -0.472 0.000 0.766 170 K HN 0.331 nan 8.250 nan 0.000 0.474 171 Y N 1.522 121.845 120.300 0.039 0.000 2.485 171 Y HA 0.205 4.755 4.550 0.000 0.000 0.260 171 Y C 0.076 176.009 175.900 0.054 0.000 1.173 171 Y CA -0.364 57.760 58.100 0.039 0.000 1.252 171 Y CB 0.617 39.097 38.460 0.033 0.000 1.123 171 Y HN -0.110 nan 8.280 nan 0.000 0.524 172 T N 0.186 114.834 114.554 0.157 0.000 2.767 172 T HA 0.290 4.640 4.350 0.000 0.000 0.288 172 T C 1.090 175.871 174.700 0.135 0.000 0.963 172 T CA 0.101 62.302 62.100 0.168 0.000 1.019 172 T CB 1.280 70.270 68.868 0.203 0.000 0.923 172 T HN 0.394 nan 8.240 nan 0.000 0.468 173 T N 0.230 114.870 114.554 0.143 0.000 2.993 173 T HA 0.209 4.559 4.350 0.000 0.000 0.260 173 T C 0.472 175.261 174.700 0.149 0.000 0.939 173 T CA -0.457 61.713 62.100 0.116 0.000 0.886 173 T CB -0.126 68.791 68.868 0.082 0.000 1.209 173 T HN 0.309 nan 8.240 nan 0.000 0.518 174 L N 3.634 124.972 121.223 0.193 0.000 2.540 174 L HA 0.308 4.648 4.340 0.000 0.000 0.276 174 L C -0.123 176.952 176.870 0.342 0.000 1.212 174 L CA 0.359 55.336 54.840 0.229 0.000 0.893 174 L CB 0.249 42.395 42.059 0.146 0.000 1.138 174 L HN 0.195 nan 8.230 nan 0.000 0.491 175 Q N 4.316 124.278 119.800 0.270 0.000 2.259 175 Q HA 0.259 4.599 4.340 0.000 0.000 0.249 175 Q C -0.353 175.839 176.000 0.320 0.000 0.914 175 Q CA -0.260 55.684 55.803 0.235 0.000 0.904 175 Q CB 1.006 29.835 28.738 0.152 0.000 1.213 175 Q HN 0.638 nan 8.270 nan 0.000 0.428 176 E N 0.621 120.955 120.200 0.223 0.000 2.408 176 E HA 0.238 4.588 4.350 0.000 0.000 0.259 176 E C -0.248 176.488 176.600 0.226 0.000 1.110 176 E CA 0.212 56.748 56.400 0.227 0.000 0.929 176 E CB 0.766 30.476 29.700 0.016 0.000 0.971 176 E HN 0.389 nan 8.360 nan 0.000 0.438 177 T N -0.653 114.071 114.554 0.285 0.000 2.889 177 T HA 0.253 4.603 4.350 0.000 0.000 0.315 177 T C -0.052 174.824 174.700 0.292 0.000 1.291 177 T CA -0.455 61.792 62.100 0.245 0.000 1.028 177 T CB 1.452 70.465 68.868 0.241 0.000 1.235 177 T HN 0.549 nan 8.240 nan 0.000 0.491 178 T N -0.585 114.101 114.554 0.221 0.000 3.084 178 T HA 0.378 4.728 4.350 0.000 0.000 0.270 178 T C -0.250 174.556 174.700 0.176 0.000 1.008 178 T CA -0.235 62.003 62.100 0.230 0.000 0.900 178 T CB 0.137 69.105 68.868 0.166 0.000 1.084 178 T HN 0.466 nan 8.240 nan 0.000 0.538 179 D N 1.462 121.956 120.400 0.158 0.000 2.365 179 D HA 0.307 4.947 4.640 0.000 0.000 0.235 179 D C -0.631 175.756 176.300 0.145 0.000 1.368 179 D CA -0.398 53.682 54.000 0.134 0.000 1.001 179 D CB 1.558 42.435 40.800 0.129 0.000 1.364 179 D HN 0.640 nan 8.370 nan 0.000 0.577 180 R N 2.075 122.640 120.500 0.108 0.000 2.781 180 R HA 0.644 4.984 4.340 0.000 0.000 0.269 180 R C -0.741 175.560 176.300 0.002 0.000 1.025 180 R CA -0.917 55.250 56.100 0.111 0.000 0.914 180 R CB 1.016 31.386 30.300 0.117 0.000 1.236 180 R HN 0.113 nan 8.270 nan 0.000 0.465 181 I N 1.480 122.005 120.570 -0.075 0.000 2.519 181 I HA 0.199 4.369 4.170 0.000 0.000 0.287 181 I C -0.657 175.361 176.117 -0.165 0.000 1.047 181 I CA -0.911 60.245 61.300 -0.240 0.000 1.381 181 I CB 1.496 39.172 38.000 -0.541 0.000 1.417 181 I HN 0.423 nan 8.210 nan 0.000 0.540 182 L N 7.251 128.383 121.223 -0.151 0.000 2.377 182 L HA 0.687 5.027 4.340 0.000 0.000 0.270 182 L C -0.580 176.293 176.870 0.005 0.000 0.991 182 L CA -0.082 54.719 54.840 -0.065 0.000 0.851 182 L CB 1.044 43.067 42.059 -0.060 0.000 1.218 182 L HN 0.617 nan 8.230 nan 0.000 0.420 183 A N 3.087 125.867 122.820 -0.065 0.000 2.371 183 A HA 0.896 5.216 4.320 0.000 0.000 0.311 183 A C -0.472 177.056 177.584 -0.093 0.000 1.068 183 A CA -0.301 51.681 52.037 -0.092 0.000 0.744 183 A CB 1.759 20.629 19.000 -0.218 0.000 1.239 183 A HN 0.632 nan 8.150 nan 0.000 0.435 184 T N 0.105 114.561 114.554 -0.162 0.000 2.762 184 T HA 0.516 4.866 4.350 0.000 0.000 0.301 184 T C -2.095 172.472 174.700 -0.222 0.000 1.299 184 T CA -0.557 61.432 62.100 -0.185 0.000 1.005 184 T CB 1.499 70.269 68.868 -0.164 0.000 1.377 184 T HN 0.542 nan 8.240 nan 0.000 0.504 185 D N 2.043 122.332 120.400 -0.186 0.000 2.414 185 D HA 0.384 5.024 4.640 0.000 0.000 0.232 185 D C -0.284 175.934 176.300 -0.137 0.000 1.070 185 D CA -0.154 53.751 54.000 -0.159 0.000 0.839 185 D CB 1.778 42.495 40.800 -0.139 0.000 1.079 185 D HN 0.308 nan 8.370 nan 0.000 0.521 186 V N 2.460 122.286 119.914 -0.147 0.000 2.403 186 V HA 0.062 4.182 4.120 0.000 0.000 0.265 186 V C 0.544 176.622 176.094 -0.026 0.000 1.034 186 V CA 0.298 62.536 62.300 -0.103 0.000 1.036 186 V CB 0.197 31.945 31.823 -0.126 0.000 1.032 186 V HN 0.394 nan 8.190 nan 0.000 0.478 187 S N 4.526 120.222 115.700 -0.006 0.000 2.520 187 S HA 0.784 5.254 4.470 0.000 0.000 0.324 187 S C 0.075 174.714 174.600 0.065 0.000 1.069 187 S CA -0.359 57.860 58.200 0.031 0.000 1.121 187 S CB 1.313 64.522 63.200 0.016 0.000 0.971 187 S HN 0.963 nan 8.310 nan 0.000 0.463 188 A N 4.129 127.026 122.820 0.128 0.000 2.449 188 A HA 0.875 5.195 4.320 0.000 0.000 0.302 188 A C -0.574 177.162 177.584 0.253 0.000 1.048 188 A CA -0.897 51.264 52.037 0.207 0.000 0.708 188 A CB 1.354 20.510 19.000 0.260 0.000 1.274 188 A HN 0.724 nan 8.150 nan 0.000 0.410 189 R N 0.420 121.079 120.500 0.264 0.000 2.621 189 R HA 0.581 4.922 4.340 0.000 0.000 0.284 189 R C -1.797 174.729 176.300 0.377 0.000 0.998 189 R CA -0.340 55.848 56.100 0.147 0.000 0.895 189 R CB 1.931 32.355 30.300 0.207 0.000 1.195 189 R HN 0.850 nan 8.270 nan 0.000 0.450 190 W N 1.196 122.550 121.300 0.089 0.000 2.915 190 W HA 0.597 5.257 4.660 0.000 0.000 0.337 190 W C -0.901 175.530 176.519 -0.146 0.000 1.102 190 W CA -1.271 56.084 57.345 0.017 0.000 1.224 190 W CB 0.928 30.316 29.460 -0.119 0.000 1.416 190 W HN 0.280 nan 8.180 nan 0.000 0.503 191 R N 2.817 123.396 120.500 0.131 0.000 2.294 191 R HA 0.376 4.716 4.340 0.000 0.000 0.319 191 R C -1.220 175.064 176.300 -0.026 0.000 0.984 191 R CA -0.669 55.383 56.100 -0.080 0.000 0.861 191 R CB 0.641 30.946 30.300 0.007 0.000 1.104 191 R HN 0.658 nan 8.270 nan 0.000 0.451 192 Y N 2.469 122.838 120.300 0.116 0.000 2.304 192 Y HA 0.068 4.618 4.550 0.000 0.000 0.327 192 Y C 1.348 177.296 175.900 0.079 0.000 1.209 192 Y CA -0.360 57.826 58.100 0.143 0.000 1.299 192 Y CB 1.106 39.673 38.460 0.179 0.000 1.249 192 Y HN 0.645 nan 8.280 nan 0.000 0.519 193 N N -0.440 118.417 118.700 0.261 0.000 2.270 193 N HA 0.039 4.779 4.740 0.000 0.000 0.198 193 N C -0.085 175.507 175.510 0.137 0.000 1.117 193 N CA 0.149 53.297 53.050 0.163 0.000 0.845 193 N CB 0.692 39.264 38.487 0.141 0.000 0.980 193 N HN 0.525 nan 8.380 nan 0.000 0.486 194 T N -0.629 114.015 114.554 0.150 0.000 2.840 194 T HA 0.192 4.542 4.350 0.000 0.000 0.317 194 T C 0.449 175.197 174.700 0.079 0.000 1.401 194 T CA -0.673 61.480 62.100 0.088 0.000 1.028 194 T CB 1.690 70.583 68.868 0.042 0.000 1.317 194 T HN -0.047 nan 8.240 nan 0.000 0.495 195 V N 0.457 120.412 119.914 0.067 0.000 3.506 195 V HA 0.367 4.487 4.120 0.000 0.000 0.263 195 V C 0.886 176.975 176.094 -0.009 0.000 1.203 195 V CA 0.845 63.215 62.300 0.116 0.000 1.133 195 V CB -0.711 31.192 31.823 0.133 0.000 0.802 195 V HN 0.857 nan 8.190 nan 0.000 0.459 196 E N 1.519 121.668 120.200 -0.084 0.000 1.856 196 E HA 0.504 4.854 4.350 0.000 0.000 0.263 196 E C -0.790 175.626 176.600 -0.307 0.000 1.137 196 E CA -0.188 56.119 56.400 -0.154 0.000 1.007 196 E CB 0.834 30.487 29.700 -0.079 0.000 1.117 196 E HN 0.375 nan 8.360 nan 0.000 0.438 197 V N 1.890 121.422 119.914 -0.637 0.000 2.876 197 V HA 0.107 4.227 4.120 0.000 0.000 0.312 197 V C -0.317 175.223 176.094 -0.925 0.000 1.085 197 V CA -1.029 60.759 62.300 -0.854 0.000 0.945 197 V CB 2.137 33.161 31.823 -1.332 0.000 1.017 197 V HN 0.561 nan 8.190 nan 0.000 0.428 198 D N 2.552 122.653 120.400 -0.497 0.000 2.517 198 D HA 0.179 4.820 4.640 0.000 0.000 0.220 198 D C 0.893 177.076 176.300 -0.195 0.000 1.158 198 D CA -0.131 53.714 54.000 -0.259 0.000 0.992 198 D CB 0.172 40.914 40.800 -0.097 0.000 1.058 198 D HN 0.350 nan 8.370 nan 0.000 0.516 199 F N 1.153 121.094 119.950 -0.014 0.000 2.087 199 F HA -0.233 4.294 4.527 0.000 0.000 0.299 199 F C 2.089 177.988 175.800 0.166 0.000 1.100 199 F CA 1.175 59.207 58.000 0.054 0.000 1.226 199 F CB -0.293 38.733 39.000 0.043 0.000 0.983 199 F HN 0.283 nan 8.300 nan 0.000 0.479 200 D N -0.204 120.380 120.400 0.307 0.000 2.123 200 D HA -0.073 4.567 4.640 0.000 0.000 0.200 200 D C 2.369 178.826 176.300 0.261 0.000 0.976 200 D CA 1.368 55.534 54.000 0.276 0.000 0.831 200 D CB -0.694 40.225 40.800 0.199 0.000 0.974 200 D HN 0.238 nan 8.370 nan 0.000 0.469 201 A N 0.680 123.604 122.820 0.173 0.000 1.877 201 A HA -0.136 4.185 4.320 0.000 0.000 0.216 201 A C 2.512 180.182 177.584 0.143 0.000 1.186 201 A CA 1.262 53.380 52.037 0.134 0.000 0.620 201 A CB -0.779 18.270 19.000 0.082 0.000 0.822 201 A HN 0.141 nan 8.150 nan 0.000 0.443 202 V N -1.366 118.626 119.914 0.130 0.000 2.427 202 V HA -0.267 3.853 4.120 0.000 0.000 0.248 202 V C 2.344 178.503 176.094 0.109 0.000 1.051 202 V CA 2.017 64.333 62.300 0.027 0.000 1.048 202 V CB -1.034 30.794 31.823 0.008 0.000 0.666 202 V HN 0.724 nan 8.190 nan 0.000 0.456 203 Y N 1.554 122.002 120.300 0.247 0.000 2.128 203 Y HA -0.254 4.296 4.550 0.000 0.000 0.284 203 Y C 2.385 178.383 175.900 0.164 0.000 1.154 203 Y CA 1.806 60.114 58.100 0.346 0.000 1.149 203 Y CB -0.478 38.223 38.460 0.402 0.000 0.976 203 Y HN 0.151 nan 8.280 nan 0.000 0.505 204 A N -0.928 122.014 122.820 0.204 0.000 1.902 204 A HA -0.201 4.119 4.320 0.000 0.000 0.217 204 A C 2.479 180.035 177.584 -0.047 0.000 1.181 204 A CA 1.916 53.987 52.037 0.055 0.000 0.623 204 A CB -1.390 17.686 19.000 0.125 0.000 0.818 204 A HN 0.532 nan 8.150 nan 0.000 0.443 205 S N -0.659 115.040 115.700 -0.002 0.000 2.356 205 S HA -0.126 4.344 4.470 0.000 0.000 0.223 205 S C 1.935 176.493 174.600 -0.070 0.000 1.032 205 S CA 1.626 59.840 58.200 0.024 0.000 1.005 205 S CB -0.524 62.797 63.200 0.201 0.000 0.867 205 S HN 0.296 nan 8.310 nan 0.000 0.449 206 V N 2.651 122.422 119.914 -0.239 0.000 2.287 206 V HA -0.178 3.942 4.120 0.000 0.000 0.248 206 V C 2.698 178.569 176.094 -0.372 0.000 1.053 206 V CA 2.321 64.351 62.300 -0.450 0.000 1.027 206 V CB -0.860 30.335 31.823 -1.045 0.000 0.646 206 V HN 0.516 nan 8.190 nan 0.000 0.447 207 R N 0.308 120.578 120.500 -0.384 0.000 2.096 207 R HA -0.176 4.164 4.340 0.000 0.000 0.240 207 R C 2.351 178.549 176.300 -0.169 0.000 1.139 207 R CA 2.109 58.031 56.100 -0.298 0.000 0.952 207 R CB -0.877 29.204 30.300 -0.365 0.000 0.854 207 R HN 0.524 nan 8.270 nan 0.000 0.436 208 G N 0.977 109.697 108.800 -0.132 0.000 2.418 208 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 208 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 208 G C 1.514 176.376 174.900 -0.064 0.000 1.158 208 G CA 0.813 45.868 45.100 -0.075 0.000 0.771 208 G HN 0.265 nan 8.290 nan 0.000 0.545 209 L N -0.101 121.073 121.223 -0.081 0.000 2.056 209 L HA 0.007 4.347 4.340 0.000 0.000 0.207 209 L C 2.908 179.741 176.870 -0.062 0.000 1.078 209 L CA 0.489 55.287 54.840 -0.071 0.000 0.749 209 L CB -0.403 41.605 42.059 -0.085 0.000 0.901 209 L HN 0.184 nan 8.230 nan 0.000 0.433 210 L N -0.990 120.180 121.223 -0.088 0.000 2.017 210 L HA -0.237 4.103 4.340 0.000 0.000 0.208 210 L C 2.552 179.429 176.870 0.012 0.000 1.073 210 L CA 0.828 55.637 54.840 -0.053 0.000 0.745 210 L CB -0.488 41.521 42.059 -0.084 0.000 0.894 210 L HN 0.225 nan 8.230 nan 0.000 0.432 211 L N 0.177 121.397 121.223 -0.006 0.000 2.046 211 L HA -0.214 4.126 4.340 0.000 0.000 0.208 211 L C 2.571 179.496 176.870 0.091 0.000 1.077 211 L CA 1.702 56.569 54.840 0.046 0.000 0.747 211 L CB -0.934 41.126 42.059 0.002 0.000 0.896 211 L HN 0.223 nan 8.230 nan 0.000 0.432 212 K N -0.685 119.736 120.400 0.035 0.000 2.026 212 K HA -0.160 4.160 4.320 0.000 0.000 0.208 212 K C 2.051 178.668 176.600 0.028 0.000 1.048 212 K CA 1.378 57.679 56.287 0.024 0.000 0.929 212 K CB -0.073 32.425 32.500 -0.003 0.000 0.713 212 K HN 0.256 nan 8.250 nan 0.000 0.439 213 A N 0.660 123.498 122.820 0.030 0.000 1.902 213 A HA -0.157 4.163 4.320 0.000 0.000 0.217 213 A C 2.000 179.610 177.584 0.042 0.000 1.181 213 A CA 1.338 53.389 52.037 0.024 0.000 0.623 213 A CB -0.803 18.206 19.000 0.015 0.000 0.818 213 A HN 0.533 nan 8.150 nan 0.000 0.443 214 F N 0.984 120.912 119.950 -0.037 0.000 2.102 214 F HA -0.050 4.477 4.527 0.000 0.000 0.298 214 F C 2.472 178.251 175.800 -0.034 0.000 1.105 214 F CA 1.298 59.276 58.000 -0.038 0.000 1.239 214 F CB -0.450 38.522 39.000 -0.046 0.000 0.991 214 F HN 0.238 nan 8.300 nan 0.000 0.474 215 A N 0.066 122.861 122.820 -0.041 0.000 1.897 215 A HA -0.134 4.186 4.320 0.000 0.000 0.215 215 A C 2.043 179.547 177.584 -0.134 0.000 1.181 215 A CA 1.682 53.650 52.037 -0.115 0.000 0.620 215 A CB -0.745 18.276 19.000 0.034 0.000 0.821 215 A HN 0.567 nan 8.150 nan 0.000 0.443 216 E N -0.387 119.769 120.200 -0.073 0.000 2.442 216 E HA 0.024 4.374 4.350 0.000 0.000 0.195 216 E C -0.221 176.354 176.600 -0.042 0.000 1.030 216 E CA 0.195 56.567 56.400 -0.047 0.000 0.869 216 E CB -0.022 29.666 29.700 -0.020 0.000 0.857 216 E HN 0.370 nan 8.360 nan 0.000 0.505 217 T N 1.227 115.737 114.554 -0.074 0.000 2.794 217 T HA 0.035 4.385 4.350 0.000 0.000 0.296 217 T C -0.378 174.294 174.700 -0.047 0.000 0.949 217 T CA -0.186 61.889 62.100 -0.041 0.000 1.101 217 T CB 0.382 69.222 68.868 -0.047 0.000 0.905 217 T HN 0.107 nan 8.240 nan 0.000 0.516 218 H N 2.760 121.793 119.070 -0.061 0.000 3.089 218 H HA 0.291 4.847 4.556 0.000 0.000 0.262 218 H C 0.413 175.715 175.328 -0.043 0.000 1.160 218 H CA 0.002 56.019 56.048 -0.052 0.000 1.482 218 H CB 0.040 29.791 29.762 -0.020 0.000 1.511 218 H HN 0.481 nan 8.280 nan 0.000 0.483 219 S N 5.098 120.575 115.700 -0.371 0.000 2.455 219 S HA 0.100 4.570 4.470 0.000 0.000 0.278 219 S C 1.135 175.583 174.600 -0.254 0.000 1.216 219 S CA -0.609 57.435 58.200 -0.260 0.000 1.055 219 S CB -0.014 63.050 63.200 -0.227 0.000 0.939 219 S HN 0.794 nan 8.310 nan 0.000 0.494 220 L N 3.921 125.074 121.223 -0.116 0.000 2.616 220 L HA 0.477 4.817 4.340 0.000 0.000 0.229 220 L C 0.691 177.577 176.870 0.027 0.000 1.110 220 L CA -0.022 54.776 54.840 -0.070 0.000 0.884 220 L CB -0.046 41.995 42.059 -0.030 0.000 1.115 220 L HN 0.730 nan 8.230 nan 0.000 0.481 221 A N -0.752 122.079 122.820 0.019 0.000 2.590 221 A HA 0.283 4.603 4.320 0.000 0.000 0.294 221 A C -0.027 177.543 177.584 -0.024 0.000 1.046 221 A CA -0.602 51.462 52.037 0.045 0.000 0.684 221 A CB 0.645 19.715 19.000 0.117 0.000 1.279 221 A HN -0.037 nan 8.150 nan 0.000 0.415 222 L N 0.276 121.454 121.223 -0.074 0.000 2.083 222 L HA -0.205 4.135 4.340 0.000 0.000 0.209 222 L C 2.414 179.289 176.870 0.009 0.000 1.083 222 L CA 2.016 56.833 54.840 -0.038 0.000 0.752 222 L CB -0.140 41.878 42.059 -0.070 0.000 0.899 222 L HN 1.034 nan 8.230 nan 0.000 0.433 223 Q N -0.606 119.199 119.800 0.010 0.000 2.135 223 Q HA -0.302 4.038 4.340 0.000 0.000 0.204 223 Q C 2.061 178.106 176.000 0.074 0.000 0.981 223 Q CA 1.926 57.753 55.803 0.040 0.000 0.856 223 Q CB -0.232 28.526 28.738 0.033 0.000 0.902 223 Q HN 0.522 nan 8.270 nan 0.000 0.425 224 Q N -0.523 119.311 119.800 0.057 0.000 2.083 224 Q HA -0.133 4.207 4.340 0.000 0.000 0.198 224 Q C 1.635 177.700 176.000 0.108 0.000 0.969 224 Q CA 1.605 57.454 55.803 0.077 0.000 0.838 224 Q CB 0.089 28.849 28.738 0.037 0.000 0.900 224 Q HN 0.384 nan 8.270 nan 0.000 0.436 225 T N 1.334 115.923 114.554 0.059 0.000 2.746 225 T HA -0.189 4.161 4.350 0.000 0.000 0.267 225 T C 1.700 176.458 174.700 0.097 0.000 1.039 225 T CA 1.565 63.698 62.100 0.055 0.000 1.142 225 T CB -0.204 68.683 68.868 0.032 0.000 0.866 225 T HN 0.359 nan 8.240 nan 0.000 0.444 226 M N -0.155 119.506 119.600 0.102 0.000 2.117 226 M HA -0.126 4.354 4.480 0.000 0.000 0.262 226 M C 2.153 178.505 176.300 0.087 0.000 1.065 226 M CA 1.626 56.978 55.300 0.087 0.000 1.114 226 M CB -0.262 32.381 32.600 0.072 0.000 1.361 226 M HN 0.318 nan 8.290 nan 0.000 0.408 227 Y N 1.367 121.674 120.300 0.011 0.000 2.165 227 Y HA -0.249 4.301 4.550 0.000 0.000 0.286 227 Y C 2.133 178.037 175.900 0.006 0.000 1.155 227 Y CA 1.982 60.086 58.100 0.007 0.000 1.164 227 Y CB -0.151 38.313 38.460 0.007 0.000 0.978 227 Y HN 0.294 nan 8.280 nan 0.000 0.513 228 E N -0.140 120.100 120.200 0.067 0.000 2.150 228 E HA -0.186 4.164 4.350 0.000 0.000 0.193 228 E C 2.201 178.758 176.600 -0.071 0.000 0.985 228 E CA 1.373 57.764 56.400 -0.014 0.000 0.814 228 E CB -0.349 29.386 29.700 0.059 0.000 0.752 228 E HN 0.623 nan 8.360 nan 0.000 0.466 229 M N -0.137 119.442 119.600 -0.035 0.000 2.077 229 M HA -0.069 4.411 4.480 0.000 0.000 0.261 229 M C 2.381 178.623 176.300 -0.097 0.000 1.070 229 M CA 1.845 57.122 55.300 -0.038 0.000 1.125 229 M CB -0.544 32.063 32.600 0.011 0.000 1.339 229 M HN 0.131 nan 8.290 nan 0.000 0.409 230 G N -0.254 108.471 108.800 -0.125 0.000 2.418 230 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 230 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 230 G C 1.566 176.341 174.900 -0.210 0.000 1.158 230 G CA 0.837 45.846 45.100 -0.152 0.000 0.771 230 G HN 0.373 nan 8.290 nan 0.000 0.545 231 R N 0.518 120.819 120.500 -0.331 0.000 2.091 231 R HA -0.004 4.336 4.340 0.000 0.000 0.238 231 R C 2.837 179.035 176.300 -0.171 0.000 1.136 231 R CA 1.530 57.439 56.100 -0.318 0.000 0.959 231 R CB -0.380 29.660 30.300 -0.434 0.000 0.856 231 R HN 0.282 nan 8.270 nan 0.000 0.437 232 A N 0.089 122.826 122.820 -0.138 0.000 1.933 232 A HA -0.101 4.219 4.320 0.000 0.000 0.218 232 A C 2.230 179.756 177.584 -0.097 0.000 1.175 232 A CA 1.585 53.562 52.037 -0.100 0.000 0.628 232 A CB -0.439 18.513 19.000 -0.081 0.000 0.814 232 A HN 0.235 nan 8.150 nan 0.000 0.444 233 V N 0.527 120.378 119.914 -0.104 0.000 2.270 233 V HA -0.218 3.902 4.120 0.000 0.000 0.245 233 V C 2.434 178.509 176.094 -0.032 0.000 1.043 233 V CA 1.690 63.942 62.300 -0.080 0.000 1.014 233 V CB -0.636 31.084 31.823 -0.172 0.000 0.645 233 V HN 0.504 nan 8.190 nan 0.000 0.447 234 I N 0.260 120.797 120.570 -0.055 0.000 2.226 234 I HA -0.215 3.956 4.170 0.000 0.000 0.245 234 I C 2.503 178.605 176.117 -0.026 0.000 1.100 234 I CA 1.633 62.920 61.300 -0.023 0.000 1.374 234 I CB -1.308 36.669 38.000 -0.038 0.000 1.057 234 I HN 0.470 nan 8.210 nan 0.000 0.413 235 E N 0.122 120.288 120.200 -0.057 0.000 2.150 235 E HA -0.146 4.204 4.350 0.000 0.000 0.193 235 E C 1.970 178.516 176.600 -0.091 0.000 0.985 235 E CA 1.600 57.963 56.400 -0.060 0.000 0.814 235 E CB -0.027 29.635 29.700 -0.064 0.000 0.752 235 E HN 0.474 nan 8.360 nan 0.000 0.466 236 T N -0.775 113.695 114.554 -0.141 0.000 3.009 236 T HA -0.006 4.344 4.350 0.000 0.000 0.258 236 T C 0.072 174.505 174.700 -0.445 0.000 1.063 236 T CA 0.643 62.565 62.100 -0.297 0.000 1.139 236 T CB 0.009 68.643 68.868 -0.390 0.000 0.890 236 T HN 0.143 nan 8.240 nan 0.000 0.471 237 H N 0.627 119.675 119.070 -0.037 0.000 2.718 237 H HA 0.294 4.850 4.556 0.000 0.000 0.295 237 H C -2.035 173.309 175.328 0.028 0.000 1.051 237 H CA -1.977 54.069 56.048 -0.004 0.000 1.260 237 H CB 1.649 31.410 29.762 -0.001 0.000 1.403 237 H HN -0.031 nan 8.280 nan 0.000 0.488 238 P HA -0.202 nan 4.420 nan 0.000 0.219 238 P C 1.262 178.639 177.300 0.128 0.000 1.146 238 P CA 1.007 64.161 63.100 0.089 0.000 0.808 238 P CB 0.431 32.163 31.700 0.053 0.000 0.779 239 E N -0.494 119.810 120.200 0.173 0.000 2.482 239 E HA -0.037 4.313 4.350 0.000 0.000 0.196 239 E C 0.488 177.280 176.600 0.321 0.000 1.047 239 E CA 0.425 56.950 56.400 0.207 0.000 0.869 239 E CB -0.374 29.421 29.700 0.158 0.000 0.836 239 E HN 0.314 nan 8.360 nan 0.000 0.520 240 I N 1.941 122.674 120.570 0.272 0.000 2.336 240 I HA 0.098 4.268 4.170 0.000 0.000 0.292 240 I C 0.356 176.570 176.117 0.162 0.000 0.991 240 I CA -0.485 60.953 61.300 0.230 0.000 1.227 240 I CB 1.493 39.585 38.000 0.152 0.000 1.366 240 I HN -0.256 nan 8.210 nan 0.000 0.466 241 D N 4.040 124.537 120.400 0.162 0.000 2.301 241 D HA 0.027 4.667 4.640 0.000 0.000 0.206 241 D C 0.061 176.441 176.300 0.134 0.000 0.979 241 D CA 0.918 55.003 54.000 0.140 0.000 0.874 241 D CB 0.565 41.455 40.800 0.150 0.000 0.968 241 D HN 0.725 nan 8.370 nan 0.000 0.510 242 E N -0.801 119.498 120.200 0.165 0.000 2.388 242 E HA 0.398 4.748 4.350 0.000 0.000 0.280 242 E C -1.335 175.381 176.600 0.192 0.000 1.019 242 E CA -0.828 55.659 56.400 0.145 0.000 0.806 242 E CB 1.564 31.352 29.700 0.147 0.000 1.246 242 E HN -0.045 nan 8.360 nan 0.000 0.443 243 I N 0.819 121.456 120.570 0.111 0.000 2.569 243 I HA 0.450 4.620 4.170 0.000 0.000 0.290 243 I C -1.656 174.474 176.117 0.021 0.000 1.088 243 I CA -0.706 60.685 61.300 0.152 0.000 1.047 243 I CB 1.543 39.613 38.000 0.117 0.000 1.237 243 I HN 0.510 nan 8.210 nan 0.000 0.421 244 K N 8.088 128.482 120.400 -0.009 0.000 2.221 244 K HA 0.687 5.007 4.320 0.000 0.000 0.258 244 K C -1.258 175.334 176.600 -0.015 0.000 0.944 244 K CA -0.712 55.498 56.287 -0.128 0.000 0.823 244 K CB 2.377 34.640 32.500 -0.396 0.000 1.113 244 K HN 0.559 nan 8.250 nan 0.000 0.431 245 M N 0.860 120.447 119.600 -0.022 0.000 2.518 245 M HA 0.262 4.742 4.480 0.000 0.000 0.300 245 M C -0.779 175.518 176.300 -0.005 0.000 1.175 245 M CA -0.716 54.590 55.300 0.009 0.000 0.890 245 M CB 2.515 35.126 32.600 0.018 0.000 1.710 245 M HN 0.423 nan 8.290 nan 0.000 0.453 246 S N 3.407 119.109 115.700 0.004 0.000 2.774 246 S HA 0.668 5.138 4.470 0.000 0.000 0.297 246 S C -1.422 173.176 174.600 -0.003 0.000 1.143 246 S CA -0.648 57.554 58.200 0.003 0.000 1.090 246 S CB 0.353 63.559 63.200 0.010 0.000 1.019 246 S HN 0.643 nan 8.310 nan 0.000 0.482 247 L N 7.088 128.308 121.223 -0.006 0.000 2.319 247 L HA 0.560 4.900 4.340 0.000 0.000 0.281 247 L C -2.238 174.621 176.870 -0.019 0.000 1.005 247 L CA -2.089 52.736 54.840 -0.026 0.000 0.828 247 L CB 2.034 44.080 42.059 -0.022 0.000 1.227 247 L HN 0.434 nan 8.230 nan 0.000 0.415 248 P HA 0.092 nan 4.420 nan 0.000 0.282 248 P C -1.070 176.180 177.300 -0.084 0.000 1.249 248 P CA -0.554 62.541 63.100 -0.008 0.000 0.806 248 P CB 1.314 32.931 31.700 -0.138 0.000 0.984 249 N N 2.650 121.284 118.700 -0.109 0.000 2.589 249 N HA 0.080 4.820 4.740 0.000 0.000 0.232 249 N C -0.473 174.780 175.510 -0.428 0.000 1.015 249 N CA -0.168 52.750 53.050 -0.220 0.000 0.931 249 N CB 0.166 38.532 38.487 -0.203 0.000 1.150 249 N HN 0.199 nan 8.380 nan 0.000 0.512 250 K N 3.240 123.473 120.400 -0.278 0.000 2.220 250 K HA 0.076 4.396 4.320 0.000 0.000 0.283 250 K C -0.355 176.134 176.600 -0.185 0.000 1.098 250 K CA -0.339 55.793 56.287 -0.259 0.000 0.928 250 K CB 0.098 32.519 32.500 -0.133 0.000 1.214 250 K HN 0.528 nan 8.250 nan 0.000 0.442 251 H N 1.726 120.683 119.070 -0.188 0.000 3.070 251 H HA -0.025 4.531 4.556 0.000 0.000 0.313 251 H C -0.399 174.584 175.328 -0.574 0.000 0.997 251 H CA 0.189 55.964 56.048 -0.454 0.000 1.438 251 H CB 0.210 29.494 29.762 -0.797 0.000 1.455 251 H HN 0.380 nan 8.280 nan 0.000 0.575 252 H N 3.413 122.260 119.070 -0.371 0.000 2.725 252 H HA 0.167 4.723 4.556 0.000 0.000 0.283 252 H C -0.807 174.527 175.328 0.011 0.000 1.110 252 H CA -0.635 55.306 56.048 -0.179 0.000 1.289 252 H CB -0.183 29.453 29.762 -0.210 0.000 1.400 252 H HN 0.453 nan 8.280 nan 0.000 0.493 253 F N 2.263 122.386 119.950 0.289 0.000 2.456 253 F HA 0.072 4.599 4.527 0.000 0.000 0.358 253 F C 0.562 176.558 175.800 0.327 0.000 1.095 253 F CA -0.743 57.437 58.000 0.301 0.000 1.216 253 F CB 0.428 39.575 39.000 0.245 0.000 1.125 253 F HN 0.347 nan 8.300 nan 0.000 0.549 254 L N 5.352 126.799 121.223 0.374 0.000 2.456 254 L HA 0.237 4.577 4.340 0.000 0.000 0.277 254 L C -0.333 176.567 176.870 0.049 0.000 1.124 254 L CA 0.062 54.878 54.840 -0.039 0.000 0.880 254 L CB -0.036 41.997 42.059 -0.043 0.000 1.192 254 L HN 0.349 nan 8.230 nan 0.000 0.463 255 V N 4.279 124.199 119.914 0.011 0.000 2.655 255 V HA 0.010 4.130 4.120 0.000 0.000 0.300 255 V C 0.331 176.441 176.094 0.027 0.000 1.044 255 V CA -0.356 61.987 62.300 0.072 0.000 1.095 255 V CB 0.846 32.730 31.823 0.101 0.000 0.952 255 V HN 0.737 nan 8.190 nan 0.000 0.485 256 D N 4.180 124.592 120.400 0.020 0.000 2.352 256 D HA 0.211 4.851 4.640 0.000 0.000 0.245 256 D C 0.526 176.776 176.300 -0.083 0.000 1.224 256 D CA 0.091 54.066 54.000 -0.041 0.000 0.879 256 D CB 0.739 41.495 40.800 -0.073 0.000 1.057 256 D HN 0.465 nan 8.370 nan 0.000 0.491 257 L N 3.063 124.256 121.223 -0.051 0.000 2.640 257 L HA 0.106 4.446 4.340 0.000 0.000 0.230 257 L C 1.826 178.600 176.870 -0.160 0.000 1.123 257 L CA -0.144 54.696 54.840 0.000 0.000 0.900 257 L CB 0.092 42.248 42.059 0.160 0.000 1.146 257 L HN 0.361 nan 8.230 nan 0.000 0.484 258 Q N 1.492 121.179 119.800 -0.189 0.000 2.170 258 Q HA -0.127 4.213 4.340 0.000 0.000 0.203 258 Q C -0.658 175.192 176.000 -0.250 0.000 0.976 258 Q CA 1.860 57.568 55.803 -0.159 0.000 0.858 258 Q CB -0.891 27.779 28.738 -0.114 0.000 0.907 258 Q HN 0.237 nan 8.270 nan 0.000 0.433 259 P HA -0.097 nan 4.420 nan 0.000 0.225 259 P C -0.098 176.963 177.300 -0.397 0.000 1.148 259 P CA 1.087 63.886 63.100 -0.502 0.000 0.779 259 P CB -0.046 31.230 31.700 -0.707 0.000 0.780 260 F N -2.581 117.364 119.950 -0.008 0.000 2.664 260 F HA 0.401 4.928 4.527 0.000 0.000 0.303 260 F C 1.568 177.366 175.800 -0.004 0.000 1.092 260 F CA -0.050 57.946 58.000 -0.006 0.000 1.305 260 F CB -0.240 38.756 39.000 -0.007 0.000 1.054 260 F HN -0.096 nan 8.300 nan 0.000 0.565 261 G N 1.032 109.870 108.800 0.065 0.000 2.147 261 G HA2 -0.250 3.710 3.960 0.000 0.000 0.244 261 G HA3 -0.250 3.710 3.960 0.000 0.000 0.244 261 G C -0.181 174.751 174.900 0.052 0.000 1.005 261 G CA -0.243 44.885 45.100 0.046 0.000 0.713 261 G HN 0.432 nan 8.290 nan 0.000 0.515 262 Q N 0.050 119.888 119.800 0.063 0.000 2.399 262 Q HA 0.554 4.894 4.340 0.000 0.000 0.276 262 Q C -0.605 175.413 176.000 0.030 0.000 1.098 262 Q CA -0.759 55.080 55.803 0.060 0.000 0.827 262 Q CB 1.811 30.609 28.738 0.101 0.000 1.386 262 Q HN 0.421 nan 8.270 nan 0.000 0.443 263 D N -0.017 120.398 120.400 0.024 0.000 2.385 263 D HA 0.239 4.879 4.640 0.000 0.000 0.254 263 D C -0.661 175.645 176.300 0.010 0.000 1.053 263 D CA -0.630 53.376 54.000 0.011 0.000 0.992 263 D CB 0.863 41.669 40.800 0.010 0.000 1.145 263 D HN 0.339 nan 8.370 nan 0.000 0.523 264 N N 0.192 118.889 118.700 -0.006 0.000 2.675 264 N HA 0.236 4.976 4.740 0.000 0.000 0.254 264 N C -2.630 172.861 175.510 -0.031 0.000 1.224 264 N CA -1.540 51.492 53.050 -0.028 0.000 0.777 264 N CB 1.339 39.789 38.487 -0.061 0.000 1.256 264 N HN 0.175 nan 8.380 nan 0.000 0.531 265 P HA 0.182 nan 4.420 nan 0.000 0.232 265 P C -0.830 176.495 177.300 0.041 0.000 1.738 265 P CA 0.007 63.120 63.100 0.022 0.000 0.948 265 P CB -0.517 31.203 31.700 0.032 0.000 1.943 266 N N 1.006 119.711 118.700 0.009 0.000 2.758 266 N HA -0.141 4.599 4.740 0.000 0.000 0.248 266 N C 0.406 176.017 175.510 0.168 0.000 1.076 266 N CA 0.925 54.028 53.050 0.089 0.000 0.696 266 N CB -1.261 37.359 38.487 0.222 0.000 0.979 266 N HN 0.551 nan 8.380 nan 0.000 0.550 267 E N -1.026 119.153 120.200 -0.035 0.000 2.399 267 E HA 0.136 4.486 4.350 0.000 0.000 0.206 267 E C 0.100 176.749 176.600 0.081 0.000 0.812 267 E CA 0.233 56.707 56.400 0.124 0.000 1.138 267 E CB 0.763 30.510 29.700 0.079 0.000 1.140 267 E HN 0.055 nan 8.360 nan 0.000 0.536 268 V N 2.648 122.433 119.914 -0.214 0.000 2.347 268 V HA 0.341 4.461 4.120 0.000 0.000 0.280 268 V C -0.920 174.987 176.094 -0.311 0.000 1.021 268 V CA -0.356 61.887 62.300 -0.095 0.000 0.847 268 V CB 0.284 32.094 31.823 -0.022 0.000 0.990 268 V HN 0.037 nan 8.190 nan 0.000 0.444 269 F N 3.330 123.384 119.950 0.173 0.000 2.577 269 F HA 0.507 5.034 4.527 0.000 0.000 0.318 269 F C -0.420 175.534 175.800 0.257 0.000 1.065 269 F CA -1.090 57.042 58.000 0.220 0.000 0.929 269 F CB 1.741 40.877 39.000 0.226 0.000 1.237 269 F HN 0.499 nan 8.300 nan 0.000 0.468 270 Y N 1.691 122.192 120.300 0.336 0.000 2.342 270 Y HA 0.722 5.272 4.550 0.000 0.000 0.338 270 Y C -0.678 175.309 175.900 0.145 0.000 0.965 270 Y CA -1.110 57.126 58.100 0.226 0.000 1.159 270 Y CB 0.964 39.569 38.460 0.241 0.000 1.157 270 Y HN 0.732 nan 8.280 nan 0.000 0.486 271 A N 6.042 128.714 122.820 -0.247 0.000 2.391 271 A HA 0.668 4.988 4.320 0.000 0.000 0.316 271 A C 0.000 177.164 177.584 -0.700 0.000 1.381 271 A CA -0.185 51.450 52.037 -0.670 0.000 0.998 271 A CB -0.680 17.983 19.000 -0.562 0.000 1.147 271 A HN 0.971 nan 8.150 nan 0.000 0.545 272 A N 2.379 124.706 122.820 -0.821 0.000 2.407 272 A HA 0.442 4.762 4.320 0.000 0.000 0.248 272 A C 0.574 178.056 177.584 -0.170 0.000 1.082 272 A CA -0.280 51.458 52.037 -0.499 0.000 0.785 272 A CB 0.216 19.152 19.000 -0.107 0.000 1.020 272 A HN 0.750 nan 8.150 nan 0.000 0.489 273 D N 0.556 120.944 120.400 -0.019 0.000 2.146 273 D HA 0.071 4.711 4.640 0.000 0.000 0.209 273 D C 0.538 176.901 176.300 0.105 0.000 0.973 273 D CA 1.318 55.327 54.000 0.014 0.000 0.860 273 D CB 0.108 40.939 40.800 0.052 0.000 1.015 273 D HN 0.618 nan 8.370 nan 0.000 0.465 274 R N 0.183 120.785 120.500 0.169 0.000 2.740 274 R HA 0.457 4.797 4.340 0.000 0.000 0.273 274 R C -2.207 174.212 176.300 0.199 0.000 0.998 274 R CA -1.281 54.963 56.100 0.240 0.000 0.900 274 R CB 2.066 32.487 30.300 0.201 0.000 1.223 274 R HN 0.047 nan 8.270 nan 0.000 0.466 275 P HA 0.269 nan 4.420 nan 0.000 0.279 275 P C -1.470 175.962 177.300 0.220 0.000 1.282 275 P CA -0.264 62.899 63.100 0.106 0.000 0.788 275 P CB 0.501 32.216 31.700 0.026 0.000 1.139 276 Y N -4.110 116.212 120.300 0.038 0.000 2.571 276 Y HA 0.639 5.189 4.550 0.000 0.000 0.341 276 Y C -0.016 175.836 175.900 -0.079 0.000 1.076 276 Y CA -1.503 56.522 58.100 -0.125 0.000 1.029 276 Y CB 0.461 38.795 38.460 -0.209 0.000 1.308 276 Y HN 0.544 nan 8.280 nan 0.000 0.461 277 G N 1.484 110.258 108.800 -0.044 0.000 2.527 277 G HA2 0.437 4.397 3.960 0.000 0.000 0.248 277 G HA3 0.437 4.397 3.960 0.000 0.000 0.248 277 G C -1.702 173.215 174.900 0.029 0.000 1.231 277 G CA -0.459 44.636 45.100 -0.009 0.000 0.838 277 G HN 0.767 nan 8.290 nan 0.000 0.570 278 L N 2.119 123.341 121.223 -0.002 0.000 2.457 278 L HA 0.560 4.900 4.340 0.000 0.000 0.266 278 L C -1.241 175.631 176.870 0.003 0.000 0.979 278 L CA -0.726 54.138 54.840 0.039 0.000 0.857 278 L CB 1.539 43.620 42.059 0.037 0.000 1.213 278 L HN 0.313 nan 8.230 nan 0.000 0.418 279 I N 4.255 124.826 120.570 0.001 0.000 2.354 279 I HA 0.494 4.664 4.170 0.000 0.000 0.292 279 I C -0.231 175.886 176.117 0.000 0.000 0.989 279 I CA -0.105 61.191 61.300 -0.006 0.000 1.188 279 I CB 1.641 39.633 38.000 -0.014 0.000 1.342 279 I HN 0.563 nan 8.210 nan 0.000 0.457 280 E N 5.207 125.406 120.200 -0.003 0.000 2.293 280 E HA 0.911 5.261 4.350 0.000 0.000 0.270 280 E C -1.252 175.339 176.600 -0.014 0.000 0.879 280 E CA -1.191 55.203 56.400 -0.010 0.000 0.756 280 E CB 2.695 32.385 29.700 -0.017 0.000 1.208 280 E HN 0.606 nan 8.360 nan 0.000 0.428 281 A N 1.345 124.151 122.820 -0.023 0.000 2.608 281 A HA 0.646 4.966 4.320 0.000 0.000 0.292 281 A C -1.190 176.362 177.584 -0.054 0.000 1.066 281 A CA -0.742 51.281 52.037 -0.023 0.000 0.676 281 A CB 2.001 21.015 19.000 0.024 0.000 1.277 281 A HN 0.391 nan 8.150 nan 0.000 0.413 282 T N 2.170 116.687 114.554 -0.062 0.000 2.792 282 T HA 0.563 4.913 4.350 0.000 0.000 0.280 282 T C -0.500 174.183 174.700 -0.029 0.000 0.990 282 T CA -0.240 61.803 62.100 -0.096 0.000 0.960 282 T CB 0.564 69.337 68.868 -0.160 0.000 0.939 282 T HN 0.423 nan 8.240 nan 0.000 0.439 283 I N 4.178 124.730 120.570 -0.029 0.000 2.339 283 I HA 0.386 4.557 4.170 0.000 0.000 0.290 283 I C 0.272 176.383 176.117 -0.010 0.000 0.994 283 I CA -0.651 60.636 61.300 -0.022 0.000 1.191 283 I CB 1.266 39.207 38.000 -0.098 0.000 1.343 283 I HN 0.649 nan 8.210 nan 0.000 0.458 284 Q N 4.561 124.370 119.800 0.014 0.000 2.458 284 Q HA 0.563 4.903 4.340 0.000 0.000 0.282 284 Q C -0.431 175.592 176.000 0.038 0.000 1.106 284 Q CA -1.086 54.738 55.803 0.034 0.000 0.814 284 Q CB 2.593 31.358 28.738 0.046 0.000 1.425 284 Q HN 0.423 nan 8.270 nan 0.000 0.437 285 R N 1.439 121.970 120.500 0.052 0.000 2.347 285 R HA 0.046 4.386 4.340 0.000 0.000 0.304 285 R C -0.343 175.989 176.300 0.053 0.000 1.072 285 R CA -0.050 56.079 56.100 0.049 0.000 0.980 285 R CB 0.632 30.968 30.300 0.061 0.000 0.986 285 R HN 0.639 nan 8.270 nan 0.000 0.448 286 E N 2.761 122.989 120.200 0.048 0.000 2.529 286 E HA -0.034 4.316 4.350 0.000 0.000 0.259 286 E C 0.553 177.182 176.600 0.049 0.000 0.966 286 E CA 1.340 57.769 56.400 0.048 0.000 0.937 286 E CB 0.256 29.982 29.700 0.044 0.000 0.923 286 E HN 0.867 nan 8.360 nan 0.000 0.468 287 G N 3.102 111.932 108.800 0.050 0.000 2.195 287 G HA2 -0.326 3.634 3.960 0.000 0.000 0.246 287 G HA3 -0.326 3.634 3.960 0.000 0.000 0.246 287 G C 0.218 175.154 174.900 0.061 0.000 0.984 287 G CA 0.333 45.463 45.100 0.050 0.000 0.633 287 G HN 0.912 nan 8.290 nan 0.000 0.525 288 S N -0.223 115.519 115.700 0.070 0.000 2.614 288 S HA 0.596 5.066 4.470 0.000 0.000 0.265 288 S C 0.533 175.192 174.600 0.099 0.000 1.303 288 S CA 0.080 58.334 58.200 0.090 0.000 1.000 288 S CB 1.553 64.814 63.200 0.102 0.000 0.935 288 S HN 0.733 nan 8.310 nan 0.000 0.551 289 R N 0.283 120.858 120.500 0.124 0.000 2.585 289 R HA 0.245 4.586 4.340 0.000 0.000 0.275 289 R C 0.850 177.239 176.300 0.148 0.000 1.018 289 R CA 0.600 56.782 56.100 0.136 0.000 1.072 289 R CB 0.029 30.436 30.300 0.179 0.000 0.953 289 R HN 0.876 nan 8.270 nan 0.000 0.419 290 A N 2.655 125.545 122.820 0.117 0.000 2.343 290 A HA 0.155 4.475 4.320 0.000 0.000 0.223 290 A C 0.731 178.384 177.584 0.116 0.000 1.214 290 A CA 0.847 52.942 52.037 0.097 0.000 0.900 290 A CB 0.175 19.209 19.000 0.056 0.000 0.942 290 A HN 0.884 nan 8.150 nan 0.000 0.507 291 D N -0.860 119.632 120.400 0.153 0.000 2.952 291 D HA 0.387 5.027 4.640 0.000 0.000 0.373 291 D C -0.189 176.244 176.300 0.222 0.000 1.360 291 D CA -0.495 53.607 54.000 0.170 0.000 0.788 291 D CB -0.735 40.121 40.800 0.094 0.000 1.192 291 D HN 0.591 nan 8.370 nan 0.000 0.462 292 H N 0.555 119.783 119.070 0.263 0.000 3.001 292 H HA 0.213 4.769 4.556 0.000 0.000 0.334 292 H C -1.486 173.929 175.328 0.146 0.000 1.034 292 H CA -0.429 55.727 56.048 0.181 0.000 1.420 292 H CB 1.656 31.506 29.762 0.147 0.000 1.405 292 H HN 0.048 nan 8.280 nan 0.000 0.593 293 P HA -0.165 nan 4.420 nan 0.000 0.219 293 P C 1.554 178.923 177.300 0.115 0.000 1.146 293 P CA 1.024 64.146 63.100 0.036 0.000 0.808 293 P CB 0.090 31.744 31.700 -0.077 0.000 0.779 294 I N -2.096 118.609 120.570 0.226 0.000 2.530 294 I HA -0.182 3.988 4.170 0.000 0.000 0.257 294 I C 1.182 177.181 176.117 -0.198 0.000 1.179 294 I CA 1.248 62.498 61.300 -0.084 0.000 1.440 294 I CB -0.131 37.668 38.000 -0.335 0.000 1.087 294 I HN 0.007 nan 8.210 nan 0.000 0.440 295 W N -0.229 121.122 121.300 0.084 0.000 2.905 295 W HA -0.005 4.656 4.660 0.000 0.000 0.251 295 W C 2.549 179.080 176.519 0.020 0.000 1.305 295 W CA 0.144 57.510 57.345 0.035 0.000 1.465 295 W CB -0.106 29.380 29.460 0.043 0.000 1.122 295 W HN -0.007 nan 8.180 nan 0.000 0.659 296 S N -0.055 115.765 115.700 0.201 0.000 2.414 296 S HA -0.005 4.465 4.470 0.000 0.000 0.227 296 S C 1.112 175.751 174.600 0.066 0.000 1.022 296 S CA 1.035 59.306 58.200 0.118 0.000 0.958 296 S CB -1.151 62.097 63.200 0.080 0.000 0.797 296 S HN 0.522 nan 8.310 nan 0.000 0.493 297 N N 0.000 118.719 118.700 0.032 0.000 1.763 297 N HA 0.000 4.740 4.740 0.000 0.000 0.220 297 N CA 0.000 53.042 53.050 -0.013 0.000 0.885 297 N CB 0.000 38.487 38.487 0.001 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667