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 2yze_1_B 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 -0.005 0.000 1.109 11 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 11 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 12 K N 1.852 122.249 120.400 -0.005 0.000 2.234 12 K HA 0.798 5.117 4.320 -0.002 0.000 0.277 12 K C -0.400 176.196 176.600 -0.007 0.000 1.038 12 K CA -0.469 55.814 56.287 -0.006 0.000 0.888 12 K CB 1.097 33.594 32.500 -0.005 0.000 1.091 12 K HN 0.688 nan 8.250 nan 0.000 0.467 13 V N 2.191 122.100 119.914 -0.007 0.000 2.581 13 V HA 0.639 4.758 4.120 -0.002 0.000 0.303 13 V C -0.466 175.621 176.094 -0.012 0.000 1.041 13 V CA -0.794 61.500 62.300 -0.009 0.000 0.907 13 V CB 1.908 33.726 31.823 -0.008 0.000 0.994 13 V HN 0.640 nan 8.190 nan 0.000 0.442 14 V N 4.784 124.688 119.914 -0.016 0.000 2.709 14 V HA 0.401 4.520 4.120 -0.002 0.000 0.308 14 V C -0.277 175.796 176.094 -0.035 0.000 1.062 14 V CA -0.667 61.620 62.300 -0.022 0.000 0.901 14 V CB 2.111 33.923 31.823 -0.019 0.000 1.003 14 V HN 0.701 nan 8.190 nan 0.000 0.425 15 L N 4.180 125.374 121.223 -0.049 0.000 2.418 15 L HA 0.500 4.839 4.340 -0.002 0.000 0.274 15 L C 0.916 177.737 176.870 -0.082 0.000 1.135 15 L CA 0.549 55.334 54.840 -0.090 0.000 0.870 15 L CB 0.607 42.588 42.059 -0.130 0.000 1.154 15 L HN 0.890 nan 8.230 nan 0.000 0.462 16 G N 4.051 112.803 108.800 -0.080 0.000 2.882 16 G HA2 0.207 4.166 3.960 -0.002 0.000 0.164 16 G HA3 0.207 4.166 3.960 -0.002 0.000 0.164 16 G C -0.591 174.273 174.900 -0.060 0.000 1.429 16 G CA -0.519 44.548 45.100 -0.056 0.000 1.059 16 G HN 0.659 nan 8.290 nan 0.000 0.581 17 Q N 0.411 120.189 119.800 -0.037 0.000 2.349 17 Q HA 0.272 4.611 4.340 -0.002 0.000 0.287 17 Q C -0.458 175.526 176.000 -0.027 0.000 1.044 17 Q CA 0.694 56.483 55.803 -0.022 0.000 0.918 17 Q CB 0.397 29.127 28.738 -0.013 0.000 1.242 17 Q HN 0.653 nan 8.270 nan 0.000 0.405 18 N N 0.198 118.902 118.700 0.007 0.000 2.710 18 N HA 0.397 5.136 4.740 -0.002 0.000 0.257 18 N C -1.913 173.670 175.510 0.122 0.000 1.327 18 N CA -0.935 52.138 53.050 0.038 0.000 0.861 18 N CB 1.494 39.959 38.487 -0.038 0.000 1.532 18 N HN 0.577 nan 8.380 nan 0.000 0.499 19 Q N -0.847 119.025 119.800 0.120 0.000 2.594 19 Q HA 0.508 4.847 4.340 -0.002 0.000 0.278 19 Q C -1.924 174.130 176.000 0.090 0.000 0.961 19 Q CA -1.113 54.750 55.803 0.101 0.000 0.844 19 Q CB 1.741 30.460 28.738 -0.033 0.000 1.475 19 Q HN 0.810 nan 8.270 nan 0.000 0.389 20 Y N -1.208 118.958 120.300 -0.223 0.000 2.609 20 Y HA 0.910 5.459 4.550 -0.001 0.000 0.336 20 Y C -0.678 175.044 175.900 -0.296 0.000 1.129 20 Y CA -0.059 57.890 58.100 -0.253 0.000 1.040 20 Y CB 1.472 39.750 38.460 -0.302 0.000 1.310 20 Y HN 1.120 nan 8.280 nan 0.000 0.460 21 G N 1.570 110.053 108.800 -0.529 0.000 2.335 21 G HA2 0.398 4.357 3.960 -0.002 0.000 0.291 21 G HA3 0.398 4.357 3.960 -0.002 0.000 0.291 21 G C -2.176 172.548 174.900 -0.293 0.000 1.261 21 G CA -1.216 43.523 45.100 -0.601 0.000 0.871 21 G HN 0.621 nan 8.290 nan 0.000 0.491 22 K N 0.319 120.564 120.400 -0.258 0.000 2.213 22 K HA 0.779 5.098 4.320 -0.002 0.000 0.270 22 K C 0.026 176.548 176.600 -0.131 0.000 1.002 22 K CA 0.158 56.358 56.287 -0.146 0.000 0.868 22 K CB 1.210 33.647 32.500 -0.106 0.000 1.093 22 K HN 0.974 nan 8.250 nan 0.000 0.454 23 A N 3.655 126.420 122.820 -0.091 0.000 2.312 23 A HA 0.422 4.741 4.320 -0.002 0.000 0.328 23 A C -0.817 176.745 177.584 -0.036 0.000 1.158 23 A CA -0.391 51.602 52.037 -0.073 0.000 0.821 23 A CB 0.136 19.096 19.000 -0.066 0.000 1.170 23 A HN 0.937 nan 8.150 nan 0.000 0.490 24 E N -0.022 120.164 120.200 -0.024 0.000 2.240 24 E HA -0.129 4.220 4.350 -0.002 0.000 0.194 24 E C -0.827 175.789 176.600 0.027 0.000 1.385 24 E CA 0.382 56.789 56.400 0.011 0.000 0.686 24 E CB -1.540 28.173 29.700 0.023 0.000 1.125 24 E HN 0.388 nan 8.360 nan 0.000 0.359 25 V N 2.246 122.165 119.914 0.007 0.000 2.389 25 V HA 0.112 4.231 4.120 -0.002 0.000 0.264 25 V C 0.884 177.010 176.094 0.053 0.000 1.049 25 V CA -0.176 62.130 62.300 0.012 0.000 0.932 25 V CB 0.895 32.651 31.823 -0.113 0.000 1.011 25 V HN 0.209 nan 8.190 nan 0.000 0.475 26 R N 5.196 125.778 120.500 0.136 0.000 2.248 26 R HA 0.396 4.735 4.340 -0.002 0.000 0.328 26 R C -0.674 175.766 176.300 0.233 0.000 1.067 26 R CA -0.365 55.839 56.100 0.173 0.000 0.924 26 R CB 1.117 31.510 30.300 0.156 0.000 1.013 26 R HN 0.469 nan 8.270 nan 0.000 0.454 27 L N 3.867 125.205 121.223 0.192 0.000 2.386 27 L HA 0.509 4.848 4.340 -0.002 0.000 0.271 27 L C -1.250 175.718 176.870 0.163 0.000 0.993 27 L CA -0.762 54.212 54.840 0.224 0.000 0.819 27 L CB 2.296 44.417 42.059 0.104 0.000 1.294 27 L HN 0.216 nan 8.230 nan 0.000 0.414 28 V N 4.881 124.877 119.914 0.136 0.000 2.443 28 V HA 0.419 4.538 4.120 -0.002 0.000 0.293 28 V C -0.463 175.635 176.094 0.008 0.000 1.021 28 V CA -0.735 61.593 62.300 0.046 0.000 0.848 28 V CB 1.882 33.699 31.823 -0.010 0.000 0.998 28 V HN 0.751 nan 8.190 nan 0.000 0.424 29 K N 4.620 124.998 120.400 -0.035 0.000 2.339 29 K HA 0.637 4.956 4.320 -0.002 0.000 0.264 29 K C -1.184 175.308 176.600 -0.181 0.000 0.986 29 K CA -0.322 55.916 56.287 -0.082 0.000 0.866 29 K CB 1.586 34.026 32.500 -0.099 0.000 1.103 29 K HN 0.395 nan 8.250 nan 0.000 0.441 30 V N 4.178 123.987 119.914 -0.175 0.000 2.394 30 V HA 0.379 4.498 4.120 -0.002 0.000 0.282 30 V C -0.276 175.684 176.094 -0.222 0.000 1.031 30 V CA -0.687 61.481 62.300 -0.220 0.000 0.881 30 V CB 1.689 33.383 31.823 -0.214 0.000 0.982 30 V HN 0.840 nan 8.190 nan 0.000 0.451 31 T N 5.847 120.270 114.554 -0.219 0.000 2.743 31 T HA 0.440 4.789 4.350 -0.002 0.000 0.292 31 T C 0.372 174.945 174.700 -0.213 0.000 0.972 31 T CA -0.507 61.482 62.100 -0.186 0.000 0.967 31 T CB 0.264 69.043 68.868 -0.148 0.000 0.926 31 T HN 0.835 nan 8.240 nan 0.000 0.459 32 R N 1.552 121.905 120.500 -0.246 0.000 2.711 32 R HA 0.237 4.576 4.340 -0.002 0.000 0.350 32 R C 0.383 176.624 176.300 -0.098 0.000 1.146 32 R CA -0.578 55.343 56.100 -0.299 0.000 1.190 32 R CB -0.698 29.159 30.300 -0.738 0.000 1.312 32 R HN 0.392 nan 8.270 nan 0.000 0.635 33 N N 0.025 118.697 118.700 -0.047 0.000 2.216 33 N HA -0.135 4.604 4.740 -0.002 0.000 0.183 33 N C 0.693 176.215 175.510 0.021 0.000 1.017 33 N CA 1.504 54.544 53.050 -0.017 0.000 0.861 33 N CB -0.049 38.427 38.487 -0.019 0.000 0.986 33 N HN 0.505 nan 8.380 nan 0.000 0.428 34 T N -4.469 110.116 114.554 0.052 0.000 2.922 34 T HA 0.718 5.067 4.350 -0.002 0.000 0.281 34 T C 1.015 175.809 174.700 0.157 0.000 1.005 34 T CA -0.499 61.647 62.100 0.078 0.000 0.982 34 T CB 1.350 70.255 68.868 0.063 0.000 1.158 34 T HN 0.090 nan 8.240 nan 0.000 0.566 35 A N -0.101 122.794 122.820 0.125 0.000 2.167 35 A HA 0.206 4.525 4.320 -0.002 0.000 0.214 35 A C 1.568 179.235 177.584 0.138 0.000 1.151 35 A CA 0.442 52.555 52.037 0.127 0.000 0.735 35 A CB -0.610 18.420 19.000 0.049 0.000 0.802 35 A HN 0.637 nan 8.150 nan 0.000 0.467 36 R N 1.516 122.112 120.500 0.160 0.000 2.608 36 R HA 0.205 4.544 4.340 -0.002 0.000 0.277 36 R C -0.611 175.863 176.300 0.291 0.000 1.341 36 R CA -0.178 56.016 56.100 0.157 0.000 1.199 36 R CB -1.249 29.109 30.300 0.096 0.000 1.156 36 R HN 0.638 nan 8.270 nan 0.000 0.558 37 H N 1.645 120.828 119.070 0.189 0.000 2.790 37 H HA 0.136 4.691 4.556 -0.002 0.000 0.358 37 H C -0.089 175.386 175.328 0.244 0.000 1.103 37 H CA -0.221 55.956 56.048 0.215 0.000 1.426 37 H CB 1.035 30.985 29.762 0.313 0.000 1.424 37 H HN 0.414 nan 8.280 nan 0.000 0.599 38 E N 2.068 122.366 120.200 0.163 0.000 2.288 38 E HA 0.353 4.702 4.350 -0.002 0.000 0.268 38 E C -0.574 175.900 176.600 -0.210 0.000 0.885 38 E CA -0.797 55.610 56.400 0.012 0.000 0.767 38 E CB 2.792 32.478 29.700 -0.023 0.000 1.220 38 E HN 0.333 nan 8.360 nan 0.000 0.427 39 I N 1.620 121.983 120.570 -0.344 0.000 2.465 39 I HA 0.287 4.456 4.170 -0.002 0.000 0.291 39 I C -0.313 175.664 176.117 -0.235 0.000 1.014 39 I CA -0.562 60.467 61.300 -0.452 0.000 1.093 39 I CB 1.691 39.151 38.000 -0.900 0.000 1.267 39 I HN 0.356 nan 8.210 nan 0.000 0.431 40 Q N 3.777 123.459 119.800 -0.198 0.000 2.320 40 Q HA 0.327 4.666 4.340 -0.002 0.000 0.268 40 Q C -1.291 174.714 176.000 0.010 0.000 1.023 40 Q CA -0.619 55.133 55.803 -0.085 0.000 0.744 40 Q CB 2.654 31.267 28.738 -0.210 0.000 1.246 40 Q HN 0.389 nan 8.270 nan 0.000 0.462 41 D N 3.926 124.397 120.400 0.119 0.000 2.381 41 D HA 0.481 5.120 4.640 -0.002 0.000 0.235 41 D C -1.246 175.154 176.300 0.166 0.000 1.068 41 D CA -0.216 53.930 54.000 0.243 0.000 0.832 41 D CB 0.789 41.931 40.800 0.571 0.000 1.101 41 D HN 0.455 nan 8.370 nan 0.000 0.515 42 L N 2.860 124.164 121.223 0.135 0.000 2.350 42 L HA 0.511 4.850 4.340 -0.002 0.000 0.260 42 L C 0.089 177.016 176.870 0.094 0.000 1.015 42 L CA -0.985 53.850 54.840 -0.009 0.000 0.821 42 L CB 2.400 44.424 42.059 -0.057 0.000 1.370 42 L HN 0.272 nan 8.230 nan 0.000 0.416 43 N N 0.855 119.553 118.700 -0.003 0.000 2.569 43 N HA 0.463 5.202 4.740 -0.002 0.000 0.254 43 N C -1.583 173.923 175.510 -0.007 0.000 1.004 43 N CA -0.337 52.765 53.050 0.088 0.000 0.904 43 N CB 1.546 40.142 38.487 0.182 0.000 1.165 43 N HN 0.254 nan 8.380 nan 0.000 0.513 44 V N 2.236 122.151 119.914 0.002 0.000 2.472 44 V HA 0.454 4.573 4.120 -0.002 0.000 0.290 44 V C 0.296 176.372 176.094 -0.031 0.000 1.037 44 V CA -0.249 62.044 62.300 -0.011 0.000 0.908 44 V CB 1.631 33.464 31.823 0.016 0.000 0.985 44 V HN 0.530 nan 8.190 nan 0.000 0.454 45 T N 3.061 117.589 114.554 -0.043 0.000 2.848 45 T HA 0.491 4.840 4.350 -0.002 0.000 0.285 45 T C -0.522 174.105 174.700 -0.122 0.000 0.995 45 T CA -0.399 61.648 62.100 -0.089 0.000 0.970 45 T CB 1.549 70.355 68.868 -0.104 0.000 0.976 45 T HN 0.715 nan 8.240 nan 0.000 0.441 46 S N 3.250 118.829 115.700 -0.200 0.000 2.561 46 S HA 0.580 5.049 4.470 -0.002 0.000 0.303 46 S C -1.331 172.924 174.600 -0.575 0.000 1.110 46 S CA -0.622 57.368 58.200 -0.351 0.000 1.034 46 S CB 0.844 63.977 63.200 -0.112 0.000 1.010 46 S HN 0.669 nan 8.310 nan 0.000 0.482 47 Q N 3.487 122.774 119.800 -0.856 0.000 2.331 47 Q HA 0.544 4.883 4.340 -0.002 0.000 0.272 47 Q C -1.274 174.226 176.000 -0.834 0.000 1.062 47 Q CA -0.712 54.643 55.803 -0.746 0.000 0.806 47 Q CB 2.287 30.718 28.738 -0.511 0.000 1.312 47 Q HN 0.637 nan 8.270 nan 0.000 0.431 48 L N 1.660 122.492 121.223 -0.651 0.000 2.334 48 L HA 0.681 5.020 4.340 -0.002 0.000 0.272 48 L C -0.233 176.709 176.870 0.121 0.000 1.020 48 L CA -0.858 53.818 54.840 -0.274 0.000 0.812 48 L CB 1.433 43.410 42.059 -0.138 0.000 1.264 48 L HN 0.421 nan 8.230 nan 0.000 0.439 49 R N 0.412 121.058 120.500 0.243 0.000 2.744 49 R HA 0.849 5.188 4.340 -0.002 0.000 0.279 49 R C -0.303 176.110 176.300 0.188 0.000 0.977 49 R CA -0.514 55.772 56.100 0.310 0.000 0.906 49 R CB 2.302 32.658 30.300 0.094 0.000 1.197 49 R HN 0.881 nan 8.270 nan 0.000 0.463 50 G N 0.795 109.571 108.800 -0.041 0.000 2.441 50 G HA2 -0.079 3.880 3.960 -0.002 0.000 0.222 50 G HA3 -0.079 3.880 3.960 -0.002 0.000 0.222 50 G C -1.742 172.844 174.900 -0.525 0.000 1.254 50 G CA -0.766 44.148 45.100 -0.310 0.000 0.959 50 G HN 0.520 nan 8.290 nan 0.000 0.474 51 D N 0.427 120.512 120.400 -0.524 0.000 2.453 51 D HA 0.537 5.176 4.640 -0.002 0.000 0.223 51 D C 0.012 176.089 176.300 -0.371 0.000 1.183 51 D CA -0.345 53.465 54.000 -0.316 0.000 0.933 51 D CB -0.516 40.226 40.800 -0.097 0.000 1.038 51 D HN 0.241 nan 8.370 nan 0.000 0.513 52 F N 1.737 121.775 119.950 0.147 0.000 2.735 52 F HA 0.186 4.712 4.527 -0.002 0.000 0.304 52 F C 1.813 177.715 175.800 0.170 0.000 1.119 52 F CA -0.637 57.440 58.000 0.129 0.000 1.280 52 F CB 0.547 39.635 39.000 0.148 0.000 0.994 52 F HN 0.244 nan 8.300 nan 0.000 0.520 53 E N 2.039 122.356 120.200 0.194 0.000 2.033 53 E HA -0.254 4.095 4.350 -0.002 0.000 0.199 53 E C 2.323 178.989 176.600 0.110 0.000 1.011 53 E CA 2.049 58.522 56.400 0.123 0.000 0.815 53 E CB -0.180 29.548 29.700 0.047 0.000 0.755 53 E HN 0.311 nan 8.360 nan 0.000 0.451 54 A N 0.470 123.309 122.820 0.032 0.000 1.972 54 A HA -0.055 4.264 4.320 -0.002 0.000 0.219 54 A C 2.389 179.939 177.584 -0.056 0.000 1.169 54 A CA 2.059 54.072 52.037 -0.040 0.000 0.635 54 A CB -0.929 17.991 19.000 -0.133 0.000 0.810 54 A HN 0.411 nan 8.150 nan 0.000 0.446 55 A N -0.823 121.969 122.820 -0.047 0.000 1.930 55 A HA -0.112 4.207 4.320 -0.002 0.000 0.217 55 A C 1.937 179.391 177.584 -0.216 0.000 1.175 55 A CA 1.882 53.816 52.037 -0.171 0.000 0.627 55 A CB -0.696 18.150 19.000 -0.257 0.000 0.815 55 A HN 0.673 nan 8.150 nan 0.000 0.443 56 H N -0.531 118.501 119.070 -0.065 0.000 2.355 56 H HA -0.027 4.528 4.556 -0.002 0.000 0.303 56 H C 2.628 177.926 175.328 -0.049 0.000 1.061 56 H CA 2.062 58.076 56.048 -0.057 0.000 1.368 56 H CB -0.314 29.430 29.762 -0.030 0.000 1.412 56 H HN 0.621 nan 8.280 nan 0.000 0.523 57 T N -2.351 112.256 114.554 0.088 0.000 2.942 57 T HA 0.124 4.473 4.350 -0.002 0.000 0.265 57 T C 1.888 176.582 174.700 -0.009 0.000 1.062 57 T CA 0.907 63.025 62.100 0.029 0.000 1.139 57 T CB -0.026 68.853 68.868 0.020 0.000 0.883 57 T HN 0.326 nan 8.240 nan 0.000 0.468 58 A N -0.027 122.774 122.820 -0.031 0.000 2.390 58 A HA 0.697 5.016 4.320 -0.002 0.000 0.225 58 A C 1.804 179.345 177.584 -0.073 0.000 1.232 58 A CA 0.518 52.525 52.037 -0.051 0.000 0.964 58 A CB -0.131 18.835 19.000 -0.056 0.000 1.064 58 A HN 1.338 nan 8.150 nan 0.000 0.525 59 G N 0.386 109.129 108.800 -0.096 0.000 2.137 59 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.237 59 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.237 59 G C -0.211 174.609 174.900 -0.133 0.000 1.002 59 G CA 0.326 45.352 45.100 -0.123 0.000 0.702 59 G HN 0.617 nan 8.290 nan 0.000 0.515 60 D N 0.415 120.730 120.400 -0.140 0.000 2.336 60 D HA 0.296 4.935 4.640 -0.002 0.000 0.249 60 D C 1.167 177.345 176.300 -0.204 0.000 1.213 60 D CA -0.557 53.346 54.000 -0.163 0.000 0.870 60 D CB 0.128 40.824 40.800 -0.175 0.000 1.076 60 D HN 0.128 nan 8.370 nan 0.000 0.483 61 N N 3.174 121.763 118.700 -0.186 0.000 2.362 61 N HA 0.036 4.775 4.740 -0.002 0.000 0.204 61 N C 1.270 176.660 175.510 -0.199 0.000 1.166 61 N CA 0.082 53.017 53.050 -0.193 0.000 0.831 61 N CB 0.587 38.984 38.487 -0.150 0.000 1.008 61 N HN 0.490 nan 8.380 nan 0.000 0.472 62 A N 0.560 123.217 122.820 -0.271 0.000 1.948 62 A HA -0.192 4.127 4.320 -0.002 0.000 0.220 62 A C 1.438 178.764 177.584 -0.431 0.000 1.177 62 A CA 1.404 53.255 52.037 -0.311 0.000 0.636 62 A CB -0.420 18.340 19.000 -0.401 0.000 0.815 62 A HN 0.285 nan 8.150 nan 0.000 0.449 63 H N -1.468 117.223 119.070 -0.631 0.000 2.575 63 H HA 0.244 4.799 4.556 -0.001 0.000 0.267 63 H C 0.016 175.212 175.328 -0.220 0.000 0.966 63 H CA -0.136 55.238 56.048 -1.122 0.000 1.165 63 H CB -0.219 28.873 29.762 -1.116 0.000 1.433 63 H HN 0.178 nan 8.280 nan 0.000 0.544 64 V N 2.746 122.629 119.914 -0.052 0.000 2.326 64 V HA 0.031 4.150 4.120 -0.002 0.000 0.249 64 V C 0.474 176.614 176.094 0.076 0.000 1.114 64 V CA -0.427 61.825 62.300 -0.080 0.000 1.028 64 V CB 0.362 31.990 31.823 -0.325 0.000 1.170 64 V HN -0.055 nan 8.190 nan 0.000 0.494 65 V N 5.387 125.429 119.914 0.214 0.000 2.425 65 V HA 0.221 4.340 4.120 -0.002 0.000 0.276 65 V C 1.206 177.378 176.094 0.131 0.000 1.017 65 V CA -0.028 62.330 62.300 0.096 0.000 1.062 65 V CB 0.450 32.194 31.823 -0.130 0.000 0.997 65 V HN 0.950 nan 8.190 nan 0.000 0.476 66 A N 4.635 127.512 122.820 0.095 0.000 2.587 66 A HA 0.168 4.487 4.320 -0.002 0.000 0.233 66 A C 1.730 179.345 177.584 0.050 0.000 1.049 66 A CA 0.581 52.664 52.037 0.077 0.000 0.754 66 A CB 0.041 19.075 19.000 0.056 0.000 0.977 66 A HN 1.150 nan 8.150 nan 0.000 0.509 67 T N -0.401 114.175 114.554 0.038 0.000 2.833 67 T HA -0.190 4.159 4.350 -0.002 0.000 0.269 67 T C 1.245 175.933 174.700 -0.019 0.000 1.054 67 T CA 1.897 63.969 62.100 -0.046 0.000 1.135 67 T CB -0.422 68.420 68.868 -0.043 0.000 0.869 67 T HN 0.737 nan 8.240 nan 0.000 0.466 68 D N 1.140 121.551 120.400 0.018 0.000 2.117 68 D HA -0.096 4.543 4.640 -0.002 0.000 0.197 68 D C 2.148 178.484 176.300 0.061 0.000 0.987 68 D CA 1.545 55.569 54.000 0.040 0.000 0.829 68 D CB -0.396 40.430 40.800 0.043 0.000 0.961 68 D HN 0.397 nan 8.370 nan 0.000 0.460 69 T N -0.242 114.355 114.554 0.072 0.000 2.821 69 T HA -0.141 4.208 4.350 -0.002 0.000 0.267 69 T C 1.856 176.638 174.700 0.136 0.000 1.046 69 T CA 0.996 63.164 62.100 0.114 0.000 1.139 69 T CB -0.206 68.752 68.868 0.151 0.000 0.871 69 T HN 0.287 nan 8.240 nan 0.000 0.454 70 Q N 0.589 120.438 119.800 0.082 0.000 2.124 70 Q HA -0.096 4.243 4.340 -0.002 0.000 0.202 70 Q C 2.404 178.433 176.000 0.048 0.000 0.977 70 Q CA 1.120 56.970 55.803 0.079 0.000 0.850 70 Q CB -0.144 28.459 28.738 -0.225 0.000 0.901 70 Q HN 0.449 nan 8.270 nan 0.000 0.429 71 K N 0.806 121.213 120.400 0.012 0.000 2.002 71 K HA -0.170 4.149 4.320 -0.002 0.000 0.209 71 K C 1.637 178.265 176.600 0.047 0.000 1.048 71 K CA 1.404 57.691 56.287 0.001 0.000 0.930 71 K CB 0.031 32.569 32.500 0.064 0.000 0.714 71 K HN 0.121 nan 8.250 nan 0.000 0.438 72 N N 0.451 119.221 118.700 0.117 0.000 2.149 72 N HA -0.131 4.608 4.740 -0.002 0.000 0.188 72 N C 1.683 177.228 175.510 0.059 0.000 1.019 72 N CA 1.831 54.973 53.050 0.154 0.000 0.857 72 N CB -0.752 37.803 38.487 0.114 0.000 0.997 72 N HN 0.289 nan 8.380 nan 0.000 0.426 73 T N 0.919 115.441 114.554 -0.053 0.000 2.746 73 T HA -0.046 4.304 4.350 -0.002 0.000 0.267 73 T C 2.191 176.650 174.700 -0.402 0.000 1.039 73 T CA 0.752 62.648 62.100 -0.339 0.000 1.142 73 T CB -0.354 68.260 68.868 -0.424 0.000 0.866 73 T HN -0.021 nan 8.240 nan 0.000 0.444 74 V N 0.466 120.237 119.914 -0.239 0.000 2.287 74 V HA -0.213 3.906 4.120 -0.002 0.000 0.248 74 V C 2.183 178.272 176.094 -0.009 0.000 1.053 74 V CA 1.712 63.901 62.300 -0.186 0.000 1.027 74 V CB -0.753 30.903 31.823 -0.277 0.000 0.646 74 V HN 0.484 nan 8.190 nan 0.000 0.447 75 Y N 0.405 120.767 120.300 0.103 0.000 2.242 75 Y HA -0.050 4.499 4.550 -0.002 0.000 0.291 75 Y C 2.484 178.466 175.900 0.136 0.000 1.137 75 Y CA 0.959 59.130 58.100 0.119 0.000 1.181 75 Y CB -1.115 37.387 38.460 0.070 0.000 0.989 75 Y HN 0.184 nan 8.280 nan 0.000 0.527 76 A N -0.301 122.662 122.820 0.239 0.000 1.902 76 A HA -0.167 4.152 4.320 -0.002 0.000 0.217 76 A C 2.174 179.970 177.584 0.353 0.000 1.181 76 A CA 1.380 53.549 52.037 0.221 0.000 0.623 76 A CB -1.309 17.771 19.000 0.133 0.000 0.818 76 A HN 0.508 nan 8.150 nan 0.000 0.443 77 F N -0.203 119.784 119.950 0.061 0.000 2.234 77 F HA -0.113 4.413 4.527 -0.001 0.000 0.299 77 F C 2.812 178.788 175.800 0.294 0.000 1.087 77 F CA 0.281 58.334 58.000 0.089 0.000 1.340 77 F CB -0.032 38.929 39.000 -0.064 0.000 1.031 77 F HN 0.325 nan 8.300 nan 0.000 0.500 78 A N 0.454 123.600 122.820 0.544 0.000 2.019 78 A HA -0.255 4.064 4.320 -0.002 0.000 0.219 78 A C 1.965 179.711 177.584 0.270 0.000 1.164 78 A CA 1.623 53.880 52.037 0.367 0.000 0.644 78 A CB -0.676 18.460 19.000 0.226 0.000 0.805 78 A HN 0.281 nan 8.150 nan 0.000 0.449 79 R N 0.906 121.538 120.500 0.221 0.000 2.117 79 R HA -0.154 4.185 4.340 -0.002 0.000 0.243 79 R C 0.918 177.273 176.300 0.090 0.000 1.143 79 R CA 2.141 58.318 56.100 0.128 0.000 0.968 79 R CB -0.613 29.755 30.300 0.112 0.000 0.863 79 R HN 0.509 nan 8.270 nan 0.000 0.444 80 D N -0.285 120.182 120.400 0.112 0.000 2.347 80 D HA 0.117 4.756 4.640 -0.002 0.000 0.215 80 D C 0.718 177.059 176.300 0.068 0.000 0.976 80 D CA 1.237 55.273 54.000 0.060 0.000 0.884 80 D CB -0.023 40.788 40.800 0.018 0.000 0.915 80 D HN 0.463 nan 8.370 nan 0.000 0.526 81 G N 1.139 110.015 108.800 0.127 0.000 2.814 81 G HA2 -0.058 3.901 3.960 -0.002 0.000 0.677 81 G HA3 -0.058 3.901 3.960 -0.002 0.000 0.677 81 G C -0.646 174.376 174.900 0.204 0.000 1.429 81 G CA -0.444 44.673 45.100 0.028 0.000 0.868 81 G HN 0.217 nan 8.290 nan 0.000 0.553 82 F N -2.679 117.237 119.950 -0.056 0.000 2.628 82 F HA 0.830 5.356 4.527 -0.002 0.000 0.309 82 F C 0.779 176.570 175.800 -0.014 0.000 1.108 82 F CA -0.482 57.513 58.000 -0.009 0.000 0.971 82 F CB 0.821 39.834 39.000 0.020 0.000 1.279 82 F HN 1.208 nan 8.300 nan 0.000 0.441 83 A N 1.081 123.979 122.820 0.130 0.000 1.898 83 A HA 0.308 4.627 4.320 -0.002 0.000 0.216 83 A C 0.982 178.633 177.584 0.112 0.000 1.181 83 A CA 1.993 54.072 52.037 0.070 0.000 0.620 83 A CB -0.774 18.285 19.000 0.098 0.000 0.819 83 A HN 1.150 nan 8.150 nan 0.000 0.442 84 T N -6.591 108.101 114.554 0.230 0.000 2.841 84 T HA 0.442 4.791 4.350 -0.002 0.000 0.296 84 T C 0.610 175.477 174.700 0.277 0.000 1.166 84 T CA 0.238 62.472 62.100 0.223 0.000 1.007 84 T CB 1.069 70.062 68.868 0.208 0.000 1.253 84 T HN -0.049 nan 8.240 nan 0.000 0.511 85 T N 0.792 115.434 114.554 0.146 0.000 2.746 85 T HA -0.058 4.291 4.350 -0.002 0.000 0.267 85 T C 1.631 176.299 174.700 -0.055 0.000 1.039 85 T CA 1.926 64.057 62.100 0.051 0.000 1.142 85 T CB -0.419 68.421 68.868 -0.046 0.000 0.866 85 T HN 0.757 nan 8.240 nan 0.000 0.444 86 E N 1.030 121.089 120.200 -0.235 0.000 2.077 86 E HA -0.121 4.228 4.350 -0.002 0.000 0.193 86 E C 2.177 178.618 176.600 -0.265 0.000 0.989 86 E CA 0.978 57.093 56.400 -0.475 0.000 0.800 86 E CB -0.158 28.690 29.700 -1.421 0.000 0.746 86 E HN 0.578 nan 8.360 nan 0.000 0.452 87 E N -0.476 119.670 120.200 -0.090 0.000 2.110 87 E HA -0.214 4.135 4.350 -0.002 0.000 0.193 87 E C 1.720 178.352 176.600 0.053 0.000 0.988 87 E CA 0.812 57.242 56.400 0.051 0.000 0.804 87 E CB -0.118 29.680 29.700 0.163 0.000 0.745 87 E HN 0.250 nan 8.360 nan 0.000 0.458 88 F N 1.180 121.048 119.950 -0.137 0.000 2.113 88 F HA -0.103 4.423 4.527 -0.002 0.000 0.297 88 F C 1.897 177.558 175.800 -0.231 0.000 1.103 88 F CA 1.205 59.039 58.000 -0.277 0.000 1.248 88 F CB -0.241 38.333 39.000 -0.711 0.000 0.999 88 F HN -0.007 nan 8.300 nan 0.000 0.475 89 L N -0.487 120.614 121.223 -0.202 0.000 2.083 89 L HA -0.230 4.109 4.340 -0.002 0.000 0.209 89 L C 2.488 179.169 176.870 -0.314 0.000 1.083 89 L CA 1.003 55.682 54.840 -0.267 0.000 0.752 89 L CB -0.798 41.194 42.059 -0.112 0.000 0.899 89 L HN 0.208 nan 8.230 nan 0.000 0.433 90 L N -0.435 120.657 121.223 -0.219 0.000 2.046 90 L HA -0.223 4.116 4.340 -0.002 0.000 0.208 90 L C 2.878 179.602 176.870 -0.243 0.000 1.077 90 L CA 1.243 55.968 54.840 -0.192 0.000 0.747 90 L CB -0.439 41.564 42.059 -0.093 0.000 0.896 90 L HN 0.251 nan 8.230 nan 0.000 0.432 91 R N 0.341 120.699 120.500 -0.237 0.000 2.075 91 R HA -0.147 4.192 4.340 -0.002 0.000 0.232 91 R C 2.321 178.494 176.300 -0.211 0.000 1.126 91 R CA 1.237 57.202 56.100 -0.226 0.000 0.963 91 R CB -0.157 29.997 30.300 -0.243 0.000 0.858 91 R HN 0.297 nan 8.270 nan 0.000 0.435 92 L N -0.414 120.586 121.223 -0.371 0.000 2.017 92 L HA -0.089 4.250 4.340 -0.002 0.000 0.208 92 L C 2.616 179.081 176.870 -0.675 0.000 1.073 92 L CA 1.532 56.103 54.840 -0.449 0.000 0.745 92 L CB -0.846 40.856 42.059 -0.596 0.000 0.894 92 L HN 0.439 nan 8.230 nan 0.000 0.432 93 G N -0.108 107.993 108.800 -1.166 0.000 2.446 93 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.217 93 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.217 93 G C 1.674 176.210 174.900 -0.606 0.000 1.168 93 G CA 0.979 45.118 45.100 -1.602 0.000 0.771 93 G HN 0.295 nan 8.290 nan 0.000 0.551 94 K N -0.174 120.012 120.400 -0.356 0.000 2.057 94 K HA -0.205 4.114 4.320 -0.002 0.000 0.207 94 K C 2.226 178.740 176.600 -0.144 0.000 1.049 94 K CA 1.675 57.852 56.287 -0.184 0.000 0.931 94 K CB -0.336 32.078 32.500 -0.143 0.000 0.714 94 K HN 0.478 nan 8.250 nan 0.000 0.440 95 H N -0.471 118.458 119.070 -0.235 0.000 2.290 95 H HA -0.154 4.401 4.556 -0.002 0.000 0.298 95 H C 1.604 176.782 175.328 -0.249 0.000 1.087 95 H CA 2.522 58.420 56.048 -0.249 0.000 1.291 95 H CB -0.303 29.309 29.762 -0.251 0.000 1.369 95 H HN 0.189 nan 8.280 nan 0.000 0.492 96 F N 0.366 120.242 119.950 -0.122 0.000 2.146 96 F HA -0.116 4.410 4.527 -0.001 0.000 0.298 96 F C 2.952 178.808 175.800 0.093 0.000 1.096 96 F CA 1.685 59.721 58.000 0.059 0.000 1.275 96 F CB -1.011 38.157 39.000 0.281 0.000 1.008 96 F HN 0.414 nan 8.300 nan 0.000 0.480 97 T N -2.444 112.227 114.554 0.195 0.000 2.821 97 T HA -0.129 4.220 4.350 -0.002 0.000 0.267 97 T C 1.647 176.335 174.700 -0.020 0.000 1.046 97 T CA 1.488 63.662 62.100 0.123 0.000 1.139 97 T CB -0.407 68.528 68.868 0.112 0.000 0.871 97 T HN 0.326 nan 8.240 nan 0.000 0.454 98 E N 0.774 120.911 120.200 -0.105 0.000 2.318 98 E HA 0.193 4.542 4.350 -0.002 0.000 0.193 98 E C 2.323 178.746 176.600 -0.295 0.000 0.998 98 E CA 0.329 56.629 56.400 -0.168 0.000 0.859 98 E CB -0.170 29.441 29.700 -0.148 0.000 0.812 98 E HN 0.655 nan 8.360 nan 0.000 0.492 99 G N 0.282 108.810 108.800 -0.453 0.000 2.712 99 G HA2 -0.020 3.939 3.960 -0.002 0.000 0.212 99 G HA3 -0.020 3.939 3.960 -0.002 0.000 0.212 99 G C 0.057 174.246 174.900 -1.184 0.000 1.142 99 G CA 0.129 44.735 45.100 -0.824 0.000 0.789 99 G HN -0.002 nan 8.290 nan 0.000 0.535 100 F N -0.018 119.685 119.950 -0.412 0.000 2.557 100 F HA 0.355 4.881 4.527 -0.001 0.000 0.316 100 F C 0.200 175.591 175.800 -0.681 0.000 1.141 100 F CA -1.341 56.222 58.000 -0.727 0.000 0.922 100 F CB 1.921 40.379 39.000 -0.903 0.000 1.194 100 F HN -0.160 nan 8.300 nan 0.000 0.443 101 D N 1.745 121.844 120.400 -0.502 0.000 2.144 101 D HA -0.174 4.465 4.640 -0.002 0.000 0.199 101 D C 1.857 178.041 176.300 -0.193 0.000 0.984 101 D CA 1.623 55.471 54.000 -0.254 0.000 0.834 101 D CB -0.125 40.612 40.800 -0.104 0.000 0.955 101 D HN 0.769 nan 8.370 nan 0.000 0.465 102 W N 1.036 122.265 121.300 -0.119 0.000 2.800 102 W HA 0.188 4.847 4.660 -0.001 0.000 0.249 102 W C 0.244 176.613 176.519 -0.249 0.000 1.294 102 W CA -0.277 56.888 57.345 -0.300 0.000 1.402 102 W CB -0.640 28.377 29.460 -0.738 0.000 1.126 102 W HN -0.351 nan 8.180 nan 0.000 0.652 103 V N 3.385 123.160 119.914 -0.233 0.000 2.368 103 V HA 0.128 4.247 4.120 -0.002 0.000 0.266 103 V C 1.264 177.366 176.094 0.014 0.000 1.045 103 V CA 0.643 62.939 62.300 -0.007 0.000 0.899 103 V CB 0.662 32.552 31.823 0.111 0.000 1.006 103 V HN 0.327 nan 8.190 nan 0.000 0.470 104 T N 0.854 115.424 114.554 0.027 0.000 3.040 104 T HA 0.508 4.857 4.350 -0.002 0.000 0.250 104 T C 0.733 175.485 174.700 0.087 0.000 1.058 104 T CA 0.466 62.587 62.100 0.035 0.000 0.988 104 T CB 0.614 69.485 68.868 0.005 0.000 0.993 104 T HN 0.935 nan 8.240 nan 0.000 0.519 105 G N -1.053 107.832 108.800 0.142 0.000 2.435 105 G HA2 0.612 4.571 3.960 -0.002 0.000 0.296 105 G HA3 0.612 4.571 3.960 -0.002 0.000 0.296 105 G C -0.565 174.441 174.900 0.178 0.000 1.240 105 G CA -0.119 45.097 45.100 0.193 0.000 0.872 105 G HN 0.974 nan 8.290 nan 0.000 0.480 106 G N -1.328 107.470 108.800 -0.003 0.000 2.343 106 G HA2 0.573 4.532 3.960 -0.002 0.000 0.289 106 G HA3 0.573 4.532 3.960 -0.002 0.000 0.289 106 G C -1.769 172.713 174.900 -0.697 0.000 1.295 106 G CA -0.154 44.616 45.100 -0.550 0.000 0.869 106 G HN 0.811 nan 8.290 nan 0.000 0.522 107 R N -0.251 119.604 120.500 -1.075 0.000 2.514 107 R HA 0.509 4.848 4.340 -0.002 0.000 0.296 107 R C -1.631 174.173 176.300 -0.827 0.000 1.012 107 R CA -0.815 54.913 56.100 -0.619 0.000 0.897 107 R CB 1.199 31.283 30.300 -0.360 0.000 1.184 107 R HN 0.538 nan 8.270 nan 0.000 0.440 108 W N 3.550 124.785 121.300 -0.108 0.000 2.600 108 W HA 0.661 5.320 4.660 -0.001 0.000 0.325 108 W C -0.694 175.748 176.519 -0.128 0.000 1.034 108 W CA -0.763 56.508 57.345 -0.125 0.000 1.226 108 W CB 2.200 31.591 29.460 -0.115 0.000 1.379 108 W HN 0.629 nan 8.180 nan 0.000 0.466 109 A N 2.077 124.906 122.820 0.016 0.000 2.469 109 A HA 1.010 5.329 4.320 -0.002 0.000 0.299 109 A C -1.418 176.137 177.584 -0.048 0.000 1.098 109 A CA -0.621 51.393 52.037 -0.039 0.000 0.737 109 A CB 1.901 20.852 19.000 -0.082 0.000 1.312 109 A HN 0.738 nan 8.150 nan 0.000 0.414 110 A N 0.476 123.244 122.820 -0.087 0.000 2.574 110 A HA 0.709 5.028 4.320 -0.002 0.000 0.297 110 A C -1.167 176.296 177.584 -0.202 0.000 1.062 110 A CA -0.446 51.521 52.037 -0.117 0.000 0.686 110 A CB 1.238 20.184 19.000 -0.090 0.000 1.285 110 A HN 0.787 nan 8.150 nan 0.000 0.403 111 Q N 0.602 120.228 119.800 -0.291 0.000 2.282 111 Q HA 0.521 4.860 4.340 -0.002 0.000 0.260 111 Q C -0.712 174.815 176.000 -0.789 0.000 0.964 111 Q CA -0.434 55.069 55.803 -0.500 0.000 0.880 111 Q CB 2.234 30.669 28.738 -0.504 0.000 1.286 111 Q HN 0.718 nan 8.270 nan 0.000 0.445 112 Q N 2.879 122.187 119.800 -0.821 0.000 2.322 112 Q HA 0.437 4.776 4.340 -0.002 0.000 0.265 112 Q C -1.601 173.733 176.000 -1.111 0.000 0.985 112 Q CA -0.452 54.852 55.803 -0.833 0.000 0.849 112 Q CB 0.880 29.269 28.738 -0.582 0.000 1.274 112 Q HN 0.497 nan 8.270 nan 0.000 0.449 113 F N 3.345 123.044 119.950 -0.418 0.000 2.420 113 F HA 0.465 4.991 4.527 -0.001 0.000 0.342 113 F C -0.424 175.132 175.800 -0.407 0.000 1.113 113 F CA -0.821 56.926 58.000 -0.421 0.000 1.059 113 F CB 0.939 39.821 39.000 -0.196 0.000 1.128 113 F HN 0.444 nan 8.300 nan 0.000 0.475 114 F N 1.007 121.011 119.950 0.089 0.000 2.379 114 F HA 0.441 4.967 4.527 -0.002 0.000 0.332 114 F C -0.637 175.126 175.800 -0.062 0.000 1.096 114 F CA -0.803 57.242 58.000 0.076 0.000 1.105 114 F CB 1.010 40.050 39.000 0.068 0.000 1.189 114 F HN 0.370 nan 8.300 nan 0.000 0.515 115 W N 1.472 122.937 121.300 0.276 0.000 2.844 115 W HA 0.429 5.088 4.660 -0.002 0.000 0.340 115 W C -1.061 175.599 176.519 0.235 0.000 1.093 115 W CA -0.572 56.891 57.345 0.197 0.000 1.212 115 W CB 1.424 30.926 29.460 0.070 0.000 1.422 115 W HN 0.279 nan 8.180 nan 0.000 0.515 116 D N 1.414 122.102 120.400 0.481 0.000 2.342 116 D HA 0.386 5.025 4.640 -0.002 0.000 0.243 116 D C -0.172 176.380 176.300 0.419 0.000 1.019 116 D CA -0.890 53.328 54.000 0.363 0.000 0.864 116 D CB 1.664 42.590 40.800 0.210 0.000 1.315 116 D HN 0.132 nan 8.370 nan 0.000 0.468 117 R N 0.709 121.384 120.500 0.292 0.000 2.594 117 R HA 0.371 4.710 4.340 -0.002 0.000 0.272 117 R C 0.170 176.489 176.300 0.032 0.000 1.074 117 R CA -0.320 55.821 56.100 0.070 0.000 1.105 117 R CB 0.861 31.156 30.300 -0.008 0.000 1.008 117 R HN 0.331 nan 8.270 nan 0.000 0.472 118 I N 3.361 123.896 120.570 -0.058 0.000 2.322 118 I HA -0.001 4.168 4.170 -0.002 0.000 0.292 118 I C -0.055 176.053 176.117 -0.015 0.000 1.060 118 I CA -0.095 61.193 61.300 -0.021 0.000 1.309 118 I CB 0.541 38.505 38.000 -0.059 0.000 1.415 118 I HN 0.703 nan 8.210 nan 0.000 0.492 119 N N 4.342 123.044 118.700 0.003 0.000 2.716 119 N HA -0.262 4.477 4.740 -0.002 0.000 0.250 119 N C 0.243 175.745 175.510 -0.013 0.000 1.033 119 N CA 1.247 54.297 53.050 -0.000 0.000 0.727 119 N CB -1.010 37.477 38.487 0.000 0.000 0.950 119 N HN 0.821 nan 8.380 nan 0.000 0.541 120 D N -2.366 118.025 120.400 -0.014 0.000 3.012 120 D HA -0.278 4.361 4.640 -0.002 0.000 0.222 120 D C -0.284 175.969 176.300 -0.078 0.000 1.167 120 D CA 1.102 55.083 54.000 -0.032 0.000 0.854 120 D CB -0.972 39.810 40.800 -0.029 0.000 1.107 120 D HN 0.677 nan 8.370 nan 0.000 0.421 121 H N 0.394 119.337 119.070 -0.211 0.000 2.897 121 H HA 0.048 4.603 4.556 -0.002 0.000 0.347 121 H C 0.957 176.056 175.328 -0.381 0.000 1.068 121 H CA 0.891 56.754 56.048 -0.309 0.000 1.426 121 H CB 0.964 30.499 29.762 -0.377 0.000 1.410 121 H HN 0.072 nan 8.280 nan 0.000 0.597 122 D N 1.294 121.451 120.400 -0.406 0.000 2.144 122 D HA -0.147 4.492 4.640 -0.002 0.000 0.199 122 D C 1.075 177.317 176.300 -0.097 0.000 0.984 122 D CA 1.573 55.450 54.000 -0.205 0.000 0.834 122 D CB 0.047 40.717 40.800 -0.215 0.000 0.955 122 D HN 0.751 nan 8.370 nan 0.000 0.465 123 H N -2.576 116.520 119.070 0.043 0.000 2.885 123 H HA 0.691 5.246 4.556 -0.002 0.000 0.237 123 H C -0.880 174.224 175.328 -0.374 0.000 1.229 123 H CA -0.498 55.457 56.048 -0.156 0.000 0.947 123 H CB -0.151 29.457 29.762 -0.256 0.000 2.223 123 H HN -0.052 nan 8.280 nan 0.000 0.628 124 A N 1.309 123.583 122.820 -0.910 0.000 2.359 124 A HA 0.640 4.959 4.320 -0.002 0.000 0.303 124 A C -1.640 175.463 177.584 -0.802 0.000 1.066 124 A CA -0.486 51.121 52.037 -0.718 0.000 0.730 124 A CB 1.241 19.690 19.000 -0.919 0.000 1.211 124 A HN 0.210 nan 8.150 nan 0.000 0.439 125 F N 0.640 120.608 119.950 0.029 0.000 2.640 125 F HA 0.780 5.306 4.527 -0.002 0.000 0.324 125 F C 0.600 176.610 175.800 0.351 0.000 1.077 125 F CA -0.567 57.548 58.000 0.193 0.000 0.965 125 F CB 2.328 41.462 39.000 0.225 0.000 1.351 125 F HN 0.595 nan 8.300 nan 0.000 0.487 126 S N 0.678 116.745 115.700 0.612 0.000 2.536 126 S HA 0.651 5.120 4.470 -0.002 0.000 0.287 126 S C -1.013 173.714 174.600 0.211 0.000 1.101 126 S CA -1.104 57.330 58.200 0.391 0.000 0.950 126 S CB 2.060 65.370 63.200 0.183 0.000 1.056 126 S HN 0.512 nan 8.310 nan 0.000 0.481 127 R N 2.073 122.407 120.500 -0.276 0.000 2.491 127 R HA 0.265 4.604 4.340 -0.002 0.000 0.283 127 R C -0.364 175.782 176.300 -0.258 0.000 1.072 127 R CA -0.143 55.540 56.100 -0.696 0.000 1.048 127 R CB 0.126 29.892 30.300 -0.890 0.000 0.983 127 R HN 0.816 nan 8.270 nan 0.000 0.450 128 N N 2.453 121.052 118.700 -0.169 0.000 2.527 128 N HA 0.074 4.813 4.740 -0.002 0.000 0.236 128 N C -0.358 175.148 175.510 -0.006 0.000 0.999 128 N CA -0.104 52.941 53.050 -0.008 0.000 0.935 128 N CB 0.623 39.172 38.487 0.103 0.000 1.132 128 N HN 0.359 nan 8.380 nan 0.000 0.511 129 K N 1.220 121.598 120.400 -0.037 0.000 2.387 129 K HA 0.165 4.484 4.320 -0.002 0.000 0.198 129 K C 0.753 177.369 176.600 0.028 0.000 1.022 129 K CA -0.032 56.240 56.287 -0.025 0.000 1.128 129 K CB 0.421 32.877 32.500 -0.074 0.000 0.853 129 K HN 0.351 nan 8.250 nan 0.000 0.523 130 S N 1.551 117.283 115.700 0.053 0.000 2.515 130 S HA -0.090 4.379 4.470 -0.002 0.000 0.231 130 S C 0.261 174.911 174.600 0.084 0.000 0.987 130 S CA 0.659 58.890 58.200 0.051 0.000 0.936 130 S CB -0.248 62.976 63.200 0.039 0.000 0.766 130 S HN 0.518 nan 8.310 nan 0.000 0.528 131 E N -1.095 119.197 120.200 0.154 0.000 2.388 131 E HA 0.495 4.844 4.350 -0.002 0.000 0.281 131 E C -1.918 174.832 176.600 0.250 0.000 1.046 131 E CA -0.916 55.604 56.400 0.200 0.000 0.825 131 E CB 1.225 31.078 29.700 0.254 0.000 1.243 131 E HN -0.112 nan 8.360 nan 0.000 0.438 132 V N 1.452 121.476 119.914 0.184 0.000 2.588 132 V HA 0.511 4.630 4.120 -0.002 0.000 0.304 132 V C -0.172 175.953 176.094 0.051 0.000 1.042 132 V CA -0.802 61.530 62.300 0.054 0.000 0.877 132 V CB 1.638 33.487 31.823 0.044 0.000 0.996 132 V HN 0.693 nan 8.190 nan 0.000 0.425 133 R N 2.659 123.078 120.500 -0.136 0.000 2.404 133 R HA 0.721 5.060 4.340 -0.002 0.000 0.291 133 R C -0.229 175.947 176.300 -0.208 0.000 1.025 133 R CA -0.104 55.948 56.100 -0.079 0.000 0.991 133 R CB 1.515 31.609 30.300 -0.343 0.000 1.053 133 R HN 0.910 nan 8.270 nan 0.000 0.479 134 T N 0.054 114.531 114.554 -0.129 0.000 2.916 134 T HA 0.826 5.175 4.350 -0.002 0.000 0.292 134 T C -0.987 173.597 174.700 -0.193 0.000 1.055 134 T CA -0.878 61.114 62.100 -0.180 0.000 1.009 134 T CB 1.998 70.778 68.868 -0.148 0.000 1.118 134 T HN 0.671 nan 8.240 nan 0.000 0.497 135 A N 1.277 123.987 122.820 -0.184 0.000 2.488 135 A HA 0.739 5.058 4.320 -0.002 0.000 0.298 135 A C -1.283 176.212 177.584 -0.149 0.000 1.044 135 A CA -0.758 51.172 52.037 -0.178 0.000 0.693 135 A CB 1.757 20.654 19.000 -0.172 0.000 1.272 135 A HN 1.022 nan 8.150 nan 0.000 0.402 136 V N 2.337 122.160 119.914 -0.152 0.000 2.686 136 V HA 0.633 4.752 4.120 -0.002 0.000 0.306 136 V C -1.078 174.965 176.094 -0.085 0.000 1.065 136 V CA -0.475 61.755 62.300 -0.116 0.000 0.894 136 V CB 1.655 33.386 31.823 -0.154 0.000 1.004 136 V HN 0.985 nan 8.190 nan 0.000 0.424 137 L N 3.871 125.098 121.223 0.006 0.000 2.356 137 L HA 0.708 5.047 4.340 -0.002 0.000 0.277 137 L C -0.462 176.500 176.870 0.153 0.000 0.996 137 L CA 0.273 55.156 54.840 0.071 0.000 0.822 137 L CB 1.733 43.856 42.059 0.106 0.000 1.256 137 L HN 0.705 nan 8.230 nan 0.000 0.413 138 E N 5.604 125.865 120.200 0.102 0.000 2.210 138 E HA 0.508 4.857 4.350 -0.002 0.000 0.266 138 E C -1.254 175.448 176.600 0.170 0.000 0.883 138 E CA -0.571 55.895 56.400 0.111 0.000 0.761 138 E CB 2.399 32.111 29.700 0.021 0.000 1.156 138 E HN 0.582 nan 8.360 nan 0.000 0.412 139 I N 1.653 122.371 120.570 0.245 0.000 2.433 139 I HA 0.223 4.392 4.170 -0.002 0.000 0.292 139 I C -0.227 175.976 176.117 0.143 0.000 1.001 139 I CA -0.513 60.917 61.300 0.216 0.000 1.119 139 I CB 1.999 40.183 38.000 0.308 0.000 1.289 139 I HN 0.253 nan 8.210 nan 0.000 0.438 140 S N 4.401 120.157 115.700 0.093 0.000 2.774 140 S HA 0.648 5.117 4.470 -0.002 0.000 0.297 140 S C 0.315 174.943 174.600 0.046 0.000 1.143 140 S CA 0.284 58.517 58.200 0.056 0.000 1.090 140 S CB 0.685 63.900 63.200 0.025 0.000 1.019 140 S HN 1.111 nan 8.310 nan 0.000 0.482 141 G N 4.251 113.077 108.800 0.044 0.000 2.634 141 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.318 141 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.318 141 G C 1.031 175.949 174.900 0.031 0.000 1.207 141 G CA 0.955 46.073 45.100 0.029 0.000 0.987 141 G HN 1.815 nan 8.290 nan 0.000 0.547 142 S N 0.536 116.250 115.700 0.023 0.000 2.577 142 S HA 0.427 4.896 4.470 -0.002 0.000 0.219 142 S C 0.541 175.160 174.600 0.032 0.000 0.962 142 S CA 1.136 59.349 58.200 0.021 0.000 0.921 142 S CB 0.569 63.777 63.200 0.013 0.000 0.789 142 S HN 0.842 nan 8.310 nan 0.000 0.497 143 E N 1.745 121.970 120.200 0.042 0.000 2.202 143 E HA 0.380 4.729 4.350 -0.002 0.000 0.272 143 E C -0.916 175.729 176.600 0.075 0.000 0.951 143 E CA -0.554 55.880 56.400 0.056 0.000 0.813 143 E CB 1.283 31.015 29.700 0.053 0.000 1.151 143 E HN 0.611 nan 8.360 nan 0.000 0.398 144 Q N 1.496 121.348 119.800 0.087 0.000 2.377 144 Q HA 0.757 5.096 4.340 -0.002 0.000 0.279 144 Q C -2.006 174.056 176.000 0.105 0.000 1.049 144 Q CA -1.119 54.742 55.803 0.097 0.000 0.825 144 Q CB 2.001 30.785 28.738 0.077 0.000 1.401 144 Q HN 0.422 nan 8.270 nan 0.000 0.404 145 A N 2.631 125.507 122.820 0.093 0.000 2.515 145 A HA 0.786 5.105 4.320 -0.002 0.000 0.298 145 A C -1.330 176.252 177.584 -0.003 0.000 1.059 145 A CA -0.789 51.270 52.037 0.036 0.000 0.698 145 A CB 1.530 20.513 19.000 -0.028 0.000 1.289 145 A HN 0.723 nan 8.150 nan 0.000 0.404 146 I N 1.644 122.227 120.570 0.022 0.000 2.465 146 I HA 0.485 4.654 4.170 -0.002 0.000 0.291 146 I C -1.008 175.076 176.117 -0.055 0.000 1.014 146 I CA -0.961 60.359 61.300 0.033 0.000 1.093 146 I CB 2.150 40.264 38.000 0.189 0.000 1.267 146 I HN 0.327 nan 8.210 nan 0.000 0.431 147 V N 5.460 125.247 119.914 -0.210 0.000 2.444 147 V HA 0.662 4.781 4.120 -0.002 0.000 0.294 147 V C 0.138 175.987 176.094 -0.409 0.000 1.022 147 V CA -0.422 61.646 62.300 -0.387 0.000 0.850 147 V CB 1.585 33.090 31.823 -0.530 0.000 0.992 147 V HN 0.839 nan 8.190 nan 0.000 0.426 148 A N 3.652 126.054 122.820 -0.697 0.000 2.311 148 A HA 1.045 5.364 4.320 -0.002 0.000 0.334 148 A C 0.237 177.012 177.584 -1.349 0.000 1.139 148 A CA 0.047 51.636 52.037 -0.746 0.000 0.830 148 A CB 1.782 20.565 19.000 -0.362 0.000 1.234 148 A HN 1.271 nan 8.150 nan 0.000 0.483 149 G N -1.041 107.228 108.800 -0.886 0.000 2.600 149 G HA2 0.553 4.512 3.960 -0.002 0.000 0.293 149 G HA3 0.553 4.512 3.960 -0.002 0.000 0.293 149 G C -1.701 173.147 174.900 -0.087 0.000 1.408 149 G CA -0.248 44.404 45.100 -0.748 0.000 0.782 149 G HN 1.143 nan 8.290 nan 0.000 0.482 150 I N -0.157 120.475 120.570 0.103 0.000 2.769 150 I HA 0.733 4.902 4.170 -0.002 0.000 0.298 150 I C -1.139 175.057 176.117 0.131 0.000 1.128 150 I CA -0.833 60.617 61.300 0.249 0.000 1.031 150 I CB 2.278 40.473 38.000 0.326 0.000 1.235 150 I HN 0.890 nan 8.210 nan 0.000 0.423 151 E N 4.160 124.428 120.200 0.114 0.000 2.423 151 E HA 0.515 4.864 4.350 -0.002 0.000 0.280 151 E C -0.022 176.611 176.600 0.055 0.000 1.030 151 E CA -0.517 55.918 56.400 0.058 0.000 0.812 151 E CB 1.650 31.368 29.700 0.031 0.000 1.313 151 E HN 0.954 nan 8.360 nan 0.000 0.456 152 G N 0.386 109.196 108.800 0.017 0.000 2.148 152 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.254 152 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.254 152 G C -0.326 174.573 174.900 -0.001 0.000 0.981 152 G CA 0.423 45.526 45.100 0.006 0.000 0.670 152 G HN 0.413 nan 8.290 nan 0.000 0.528 153 L N 2.641 123.858 121.223 -0.010 0.000 2.270 153 L HA 0.638 4.977 4.340 -0.002 0.000 0.286 153 L C 0.494 177.303 176.870 -0.102 0.000 1.059 153 L CA -0.324 54.496 54.840 -0.034 0.000 0.839 153 L CB 0.605 42.652 42.059 -0.020 0.000 1.221 153 L HN 0.087 nan 8.230 nan 0.000 0.431 154 T N 5.078 119.571 114.554 -0.102 0.000 2.780 154 T HA 0.582 4.931 4.350 -0.002 0.000 0.294 154 T C -0.161 174.430 174.700 -0.183 0.000 0.949 154 T CA -0.243 61.772 62.100 -0.142 0.000 1.074 154 T CB 0.948 69.755 68.868 -0.101 0.000 0.910 154 T HN 0.513 nan 8.240 nan 0.000 0.501 155 V N 2.238 121.974 119.914 -0.296 0.000 3.040 155 V HA 0.911 5.030 4.120 -0.002 0.000 0.312 155 V C -0.978 174.959 176.094 -0.263 0.000 1.115 155 V CA -1.185 60.899 62.300 -0.361 0.000 0.998 155 V CB 2.065 33.423 31.823 -0.774 0.000 1.042 155 V HN 0.853 nan 8.190 nan 0.000 0.433 156 L N 1.434 122.640 121.223 -0.029 0.000 2.513 156 L HA 0.664 5.003 4.340 -0.002 0.000 0.261 156 L C -1.141 175.822 176.870 0.154 0.000 0.945 156 L CA -0.553 54.321 54.840 0.057 0.000 0.848 156 L CB 2.260 44.238 42.059 -0.134 0.000 1.334 156 L HN 0.855 nan 8.230 nan 0.000 0.407 157 K N 2.021 122.476 120.400 0.092 0.000 2.274 157 K HA 0.323 4.642 4.320 -0.002 0.000 0.262 157 K C 0.577 177.106 176.600 -0.118 0.000 0.961 157 K CA -0.194 56.068 56.287 -0.040 0.000 0.833 157 K CB 1.914 34.301 32.500 -0.188 0.000 1.102 157 K HN 0.726 nan 8.250 nan 0.000 0.436 158 S N 0.509 116.146 115.700 -0.104 0.000 2.527 158 S HA -0.023 4.446 4.470 -0.002 0.000 0.222 158 S C 0.874 175.429 174.600 -0.075 0.000 0.985 158 S CA 0.302 58.424 58.200 -0.130 0.000 0.921 158 S CB 0.178 63.332 63.200 -0.076 0.000 0.772 158 S HN 0.626 nan 8.310 nan 0.000 0.529 159 T N -1.110 113.411 114.554 -0.055 0.000 2.693 159 T HA 0.512 4.861 4.350 -0.002 0.000 0.304 159 T C -0.054 174.623 174.700 -0.038 0.000 1.471 159 T CA 0.295 62.385 62.100 -0.016 0.000 0.993 159 T CB 0.875 69.761 68.868 0.030 0.000 1.554 159 T HN 1.095 nan 8.240 nan 0.000 0.496 160 G N 1.031 109.831 108.800 -0.000 0.000 2.171 160 G HA2 -0.016 3.943 3.960 -0.002 0.000 0.238 160 G HA3 -0.016 3.943 3.960 -0.002 0.000 0.238 160 G C -0.032 174.708 174.900 -0.265 0.000 1.039 160 G CA 0.708 45.794 45.100 -0.022 0.000 0.759 160 G HN 1.166 nan 8.290 nan 0.000 0.501 161 S N -0.795 114.781 115.700 -0.206 0.000 2.548 161 S HA 0.724 5.193 4.470 -0.002 0.000 0.276 161 S C -0.518 174.024 174.600 -0.096 0.000 1.129 161 S CA -0.266 57.803 58.200 -0.218 0.000 0.931 161 S CB 1.692 64.801 63.200 -0.151 0.000 1.068 161 S HN 0.430 nan 8.310 nan 0.000 0.480 162 E N 1.791 121.945 120.200 -0.077 0.000 2.416 162 E HA 0.622 4.971 4.350 -0.002 0.000 0.273 162 E C -1.895 174.792 176.600 0.145 0.000 0.935 162 E CA -0.814 55.631 56.400 0.075 0.000 0.784 162 E CB 2.122 31.892 29.700 0.117 0.000 1.301 162 E HN 0.424 nan 8.360 nan 0.000 0.454 163 F N 2.253 122.196 119.950 -0.012 0.000 3.240 163 F HA 0.278 4.804 4.527 -0.002 0.000 0.370 163 F C -1.679 174.261 175.800 0.235 0.000 1.271 163 F CA -0.193 57.806 58.000 -0.000 0.000 1.224 163 F CB 0.671 39.687 39.000 0.026 0.000 1.624 163 F HN 0.638 nan 8.300 nan 0.000 0.658 164 H N 1.652 120.666 119.070 -0.093 0.000 2.981 164 H HA 0.708 5.263 4.556 -0.002 0.000 0.327 164 H C 0.438 175.619 175.328 -0.245 0.000 1.342 164 H CA -1.303 54.654 56.048 -0.153 0.000 1.123 164 H CB 1.416 31.131 29.762 -0.079 0.000 1.851 164 H HN 0.812 nan 8.280 nan 0.000 0.531 165 G N -0.526 108.155 108.800 -0.199 0.000 2.157 165 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.248 165 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.248 165 G C -0.032 174.748 174.900 -0.201 0.000 0.979 165 G CA 0.205 45.212 45.100 -0.155 0.000 0.650 165 G HN 0.847 nan 8.290 nan 0.000 0.529 166 F N 1.013 120.817 119.950 -0.242 0.000 2.382 166 F HA 0.726 5.252 4.527 -0.002 0.000 0.331 166 F C -0.796 174.957 175.800 -0.079 0.000 1.121 166 F CA -3.069 54.820 58.000 -0.186 0.000 1.183 166 F CB -0.452 38.381 39.000 -0.278 0.000 1.207 166 F HN 0.032 nan 8.300 nan 0.000 0.555 167 P HA 0.160 nan 4.420 nan 0.000 0.269 167 P C -1.165 176.211 177.300 0.126 0.000 1.215 167 P CA -0.363 62.783 63.100 0.078 0.000 0.780 167 P CB 0.704 32.459 31.700 0.092 0.000 0.898 168 R N 1.787 122.316 120.500 0.047 0.000 2.363 168 R HA 0.232 4.571 4.340 -0.002 0.000 0.297 168 R C 0.088 176.417 176.300 0.048 0.000 1.208 168 R CA -0.610 55.529 56.100 0.065 0.000 1.121 168 R CB 0.687 30.983 30.300 -0.007 0.000 1.124 168 R HN 0.556 nan 8.270 nan 0.000 0.561 169 D N 1.150 121.596 120.400 0.075 0.000 2.478 169 D HA -0.003 4.636 4.640 -0.002 0.000 0.274 169 D C 0.894 177.178 176.300 -0.026 0.000 1.234 169 D CA -0.709 53.311 54.000 0.033 0.000 1.069 169 D CB 0.684 41.532 40.800 0.079 0.000 1.113 169 D HN 0.280 nan 8.370 nan 0.000 0.571 170 K N -1.401 118.908 120.400 -0.153 0.000 2.504 170 K HA -0.103 4.216 4.320 -0.002 0.000 0.195 170 K C 0.443 176.821 176.600 -0.370 0.000 1.036 170 K CA 0.865 56.975 56.287 -0.295 0.000 0.984 170 K CB -0.368 31.875 32.500 -0.427 0.000 0.788 170 K HN 0.346 nan 8.250 nan 0.000 0.488 171 Y N 1.267 121.591 120.300 0.041 0.000 2.507 171 Y HA 0.220 4.769 4.550 -0.002 0.000 0.254 171 Y C 0.004 175.939 175.900 0.058 0.000 1.171 171 Y CA -0.404 57.721 58.100 0.042 0.000 1.238 171 Y CB 0.655 39.136 38.460 0.036 0.000 1.148 171 Y HN -0.107 nan 8.280 nan 0.000 0.525 172 T N 0.311 114.964 114.554 0.165 0.000 2.771 172 T HA 0.276 4.625 4.350 -0.002 0.000 0.291 172 T C 1.115 175.902 174.700 0.145 0.000 0.954 172 T CA 0.203 62.408 62.100 0.176 0.000 1.045 172 T CB 1.183 70.172 68.868 0.202 0.000 0.917 172 T HN 0.406 nan 8.240 nan 0.000 0.484 173 T N 0.364 115.011 114.554 0.155 0.000 2.993 173 T HA 0.203 4.552 4.350 -0.002 0.000 0.260 173 T C 0.517 175.314 174.700 0.162 0.000 0.939 173 T CA -0.475 61.701 62.100 0.127 0.000 0.886 173 T CB -0.126 68.798 68.868 0.093 0.000 1.209 173 T HN 0.312 nan 8.240 nan 0.000 0.518 174 L N 3.761 125.111 121.223 0.212 0.000 2.559 174 L HA 0.269 4.608 4.340 -0.002 0.000 0.274 174 L C -0.061 177.027 176.870 0.363 0.000 1.205 174 L CA 0.353 55.346 54.840 0.255 0.000 0.907 174 L CB 0.154 42.328 42.059 0.192 0.000 1.153 174 L HN 0.206 nan 8.230 nan 0.000 0.490 175 Q N 4.408 124.377 119.800 0.282 0.000 2.259 175 Q HA 0.235 4.574 4.340 -0.002 0.000 0.249 175 Q C -0.336 175.865 176.000 0.335 0.000 0.914 175 Q CA -0.222 55.727 55.803 0.243 0.000 0.904 175 Q CB 0.927 29.760 28.738 0.159 0.000 1.213 175 Q HN 0.638 nan 8.270 nan 0.000 0.428 176 E N 0.655 120.995 120.200 0.233 0.000 2.404 176 E HA 0.237 4.586 4.350 -0.002 0.000 0.261 176 E C -0.274 176.469 176.600 0.238 0.000 1.074 176 E CA 0.170 56.722 56.400 0.254 0.000 0.917 176 E CB 0.843 30.562 29.700 0.032 0.000 0.965 176 E HN 0.379 nan 8.360 nan 0.000 0.433 177 T N -0.474 114.259 114.554 0.298 0.000 2.894 177 T HA 0.246 4.595 4.350 -0.002 0.000 0.309 177 T C 0.074 174.947 174.700 0.289 0.000 1.208 177 T CA -0.531 61.717 62.100 0.247 0.000 1.016 177 T CB 1.419 70.430 68.868 0.238 0.000 1.192 177 T HN 0.532 nan 8.240 nan 0.000 0.491 178 T N -0.366 114.318 114.554 0.217 0.000 3.085 178 T HA 0.368 4.717 4.350 -0.002 0.000 0.264 178 T C -0.185 174.619 174.700 0.172 0.000 1.019 178 T CA -0.228 62.008 62.100 0.226 0.000 0.910 178 T CB 0.089 69.051 68.868 0.156 0.000 1.059 178 T HN 0.477 nan 8.240 nan 0.000 0.542 179 D N 1.403 121.895 120.400 0.154 0.000 2.354 179 D HA 0.301 4.940 4.640 -0.002 0.000 0.230 179 D C -0.619 175.765 176.300 0.139 0.000 1.361 179 D CA -0.454 53.622 54.000 0.128 0.000 0.992 179 D CB 1.442 42.316 40.800 0.125 0.000 1.409 179 D HN 0.627 nan 8.370 nan 0.000 0.573 180 R N 2.100 122.659 120.500 0.099 0.000 2.817 180 R HA 0.653 4.992 4.340 -0.002 0.000 0.268 180 R C -0.704 175.586 176.300 -0.016 0.000 1.027 180 R CA -0.941 55.218 56.100 0.098 0.000 0.928 180 R CB 1.008 31.370 30.300 0.103 0.000 1.228 180 R HN 0.129 nan 8.270 nan 0.000 0.469 181 I N 1.448 121.953 120.570 -0.108 0.000 2.519 181 I HA 0.190 4.359 4.170 -0.002 0.000 0.287 181 I C -0.642 175.365 176.117 -0.184 0.000 1.047 181 I CA -0.907 60.233 61.300 -0.266 0.000 1.381 181 I CB 1.488 39.135 38.000 -0.590 0.000 1.417 181 I HN 0.423 nan 8.210 nan 0.000 0.540 182 L N 7.251 128.379 121.223 -0.159 0.000 2.345 182 L HA 0.694 5.033 4.340 -0.002 0.000 0.274 182 L C -0.591 176.289 176.870 0.016 0.000 0.999 182 L CA -0.068 54.731 54.840 -0.069 0.000 0.849 182 L CB 1.058 43.072 42.059 -0.075 0.000 1.220 182 L HN 0.615 nan 8.230 nan 0.000 0.422 183 A N 3.148 125.936 122.820 -0.053 0.000 2.371 183 A HA 0.889 5.208 4.320 -0.002 0.000 0.311 183 A C -0.488 177.048 177.584 -0.079 0.000 1.068 183 A CA -0.279 51.711 52.037 -0.078 0.000 0.744 183 A CB 1.775 20.657 19.000 -0.197 0.000 1.239 183 A HN 0.645 nan 8.150 nan 0.000 0.435 184 T N 0.100 114.565 114.554 -0.149 0.000 2.762 184 T HA 0.513 4.862 4.350 -0.002 0.000 0.301 184 T C -2.107 172.464 174.700 -0.214 0.000 1.299 184 T CA -0.557 61.442 62.100 -0.169 0.000 1.005 184 T CB 1.515 70.305 68.868 -0.130 0.000 1.377 184 T HN 0.538 nan 8.240 nan 0.000 0.504 185 D N 2.078 122.371 120.400 -0.178 0.000 2.414 185 D HA 0.386 5.025 4.640 -0.002 0.000 0.232 185 D C -0.237 175.984 176.300 -0.132 0.000 1.070 185 D CA -0.152 53.755 54.000 -0.156 0.000 0.839 185 D CB 1.774 42.493 40.800 -0.135 0.000 1.079 185 D HN 0.324 nan 8.370 nan 0.000 0.521 186 V N 2.381 122.209 119.914 -0.143 0.000 2.425 186 V HA 0.062 4.181 4.120 -0.002 0.000 0.276 186 V C 0.584 176.661 176.094 -0.027 0.000 1.017 186 V CA 0.441 62.684 62.300 -0.096 0.000 1.062 186 V CB 0.358 32.115 31.823 -0.111 0.000 0.997 186 V HN 0.406 nan 8.190 nan 0.000 0.476 187 S N 4.236 119.931 115.700 -0.008 0.000 2.596 187 S HA 0.815 5.284 4.470 -0.002 0.000 0.318 187 S C -0.069 174.562 174.600 0.052 0.000 1.097 187 S CA -0.341 57.872 58.200 0.022 0.000 1.080 187 S CB 1.483 64.686 63.200 0.005 0.000 0.991 187 S HN 1.020 nan 8.310 nan 0.000 0.471 188 A N 4.027 126.909 122.820 0.104 0.000 2.486 188 A HA 0.858 5.177 4.320 -0.002 0.000 0.300 188 A C -0.775 176.910 177.584 0.168 0.000 1.048 188 A CA -0.868 51.272 52.037 0.173 0.000 0.696 188 A CB 1.404 20.560 19.000 0.259 0.000 1.278 188 A HN 0.721 nan 8.150 nan 0.000 0.405 189 R N 0.499 121.101 120.500 0.169 0.000 2.621 189 R HA 0.585 4.924 4.340 -0.002 0.000 0.284 189 R C -1.816 174.643 176.300 0.265 0.000 0.998 189 R CA -0.372 55.747 56.100 0.032 0.000 0.895 189 R CB 1.973 32.366 30.300 0.154 0.000 1.195 189 R HN 0.838 nan 8.270 nan 0.000 0.450 190 W N 1.350 122.698 121.300 0.079 0.000 2.915 190 W HA 0.576 5.235 4.660 -0.002 0.000 0.337 190 W C -0.897 175.528 176.519 -0.157 0.000 1.102 190 W CA -1.258 56.086 57.345 -0.002 0.000 1.224 190 W CB 0.862 30.240 29.460 -0.136 0.000 1.416 190 W HN 0.298 nan 8.180 nan 0.000 0.503 191 R N 2.868 123.435 120.500 0.111 0.000 2.294 191 R HA 0.383 4.722 4.340 -0.002 0.000 0.319 191 R C -1.205 175.069 176.300 -0.043 0.000 0.984 191 R CA -0.654 55.392 56.100 -0.090 0.000 0.861 191 R CB 0.628 30.904 30.300 -0.040 0.000 1.104 191 R HN 0.656 nan 8.270 nan 0.000 0.451 192 Y N 2.445 122.820 120.300 0.124 0.000 2.309 192 Y HA 0.072 4.621 4.550 -0.001 0.000 0.327 192 Y C 1.308 177.254 175.900 0.078 0.000 1.172 192 Y CA -0.381 57.808 58.100 0.148 0.000 1.280 192 Y CB 1.136 39.713 38.460 0.195 0.000 1.234 192 Y HN 0.650 nan 8.280 nan 0.000 0.512 193 N N -0.318 118.539 118.700 0.261 0.000 2.268 193 N HA 0.048 4.787 4.740 -0.002 0.000 0.204 193 N C -0.169 175.422 175.510 0.135 0.000 1.124 193 N CA 0.131 53.276 53.050 0.158 0.000 0.838 193 N CB 0.649 39.215 38.487 0.132 0.000 0.994 193 N HN 0.529 nan 8.380 nan 0.000 0.489 194 T N -0.809 113.837 114.554 0.153 0.000 2.886 194 T HA 0.143 4.492 4.350 -0.002 0.000 0.330 194 T C 0.415 175.159 174.700 0.073 0.000 1.488 194 T CA -0.681 61.471 62.100 0.087 0.000 1.054 194 T CB 1.539 70.430 68.868 0.039 0.000 1.348 194 T HN -0.033 nan 8.240 nan 0.000 0.489 195 V N 0.780 120.733 119.914 0.064 0.000 3.541 195 V HA 0.344 4.463 4.120 -0.002 0.000 0.267 195 V C 0.913 176.994 176.094 -0.022 0.000 1.213 195 V CA 1.073 63.436 62.300 0.105 0.000 1.149 195 V CB -0.882 31.018 31.823 0.128 0.000 0.822 195 V HN 0.861 nan 8.190 nan 0.000 0.462 196 E N 1.444 121.588 120.200 -0.094 0.000 1.892 196 E HA 0.517 4.866 4.350 -0.002 0.000 0.271 196 E C -0.716 175.698 176.600 -0.310 0.000 1.146 196 E CA -0.250 56.055 56.400 -0.159 0.000 1.096 196 E CB 0.700 30.351 29.700 -0.083 0.000 1.155 196 E HN 0.388 nan 8.360 nan 0.000 0.458 197 V N 1.643 121.174 119.914 -0.639 0.000 2.962 197 V HA 0.137 4.256 4.120 -0.002 0.000 0.313 197 V C -0.244 175.333 176.094 -0.862 0.000 1.099 197 V CA -1.068 60.740 62.300 -0.821 0.000 0.971 197 V CB 2.084 33.154 31.823 -1.255 0.000 1.028 197 V HN 0.541 nan 8.190 nan 0.000 0.430 198 D N 1.899 122.023 120.400 -0.460 0.000 2.619 198 D HA 0.190 4.829 4.640 -0.002 0.000 0.224 198 D C 0.951 177.165 176.300 -0.143 0.000 1.133 198 D CA -0.194 53.669 54.000 -0.227 0.000 1.017 198 D CB 0.032 40.783 40.800 -0.082 0.000 1.077 198 D HN 0.351 nan 8.370 nan 0.000 0.503 199 F N 1.000 120.953 119.950 0.005 0.000 2.063 199 F HA -0.279 4.248 4.527 -0.001 0.000 0.297 199 F C 2.094 178.006 175.800 0.188 0.000 1.099 199 F CA 1.345 59.393 58.000 0.080 0.000 1.220 199 F CB -0.459 38.583 39.000 0.070 0.000 0.972 199 F HN 0.270 nan 8.300 nan 0.000 0.487 200 D N -0.180 120.417 120.400 0.329 0.000 2.117 200 D HA -0.126 4.513 4.640 -0.002 0.000 0.197 200 D C 2.362 178.819 176.300 0.261 0.000 0.987 200 D CA 1.512 55.680 54.000 0.279 0.000 0.829 200 D CB -0.753 40.163 40.800 0.193 0.000 0.961 200 D HN 0.261 nan 8.370 nan 0.000 0.460 201 A N 0.577 123.503 122.820 0.176 0.000 1.902 201 A HA -0.136 4.183 4.320 -0.002 0.000 0.217 201 A C 2.528 180.203 177.584 0.152 0.000 1.181 201 A CA 1.299 53.418 52.037 0.137 0.000 0.623 201 A CB -0.735 18.316 19.000 0.085 0.000 0.818 201 A HN 0.151 nan 8.150 nan 0.000 0.443 202 V N -1.400 118.610 119.914 0.159 0.000 2.358 202 V HA -0.267 3.852 4.120 -0.002 0.000 0.246 202 V C 2.336 178.481 176.094 0.085 0.000 1.047 202 V CA 1.998 64.345 62.300 0.077 0.000 1.035 202 V CB -1.076 30.813 31.823 0.109 0.000 0.658 202 V HN 0.718 nan 8.190 nan 0.000 0.452 203 Y N 1.626 122.060 120.300 0.224 0.000 2.128 203 Y HA -0.268 4.280 4.550 -0.002 0.000 0.284 203 Y C 2.406 178.386 175.900 0.133 0.000 1.154 203 Y CA 1.881 60.164 58.100 0.306 0.000 1.149 203 Y CB -0.516 38.177 38.460 0.388 0.000 0.976 203 Y HN 0.146 nan 8.280 nan 0.000 0.505 204 A N -0.925 122.006 122.820 0.185 0.000 1.933 204 A HA -0.198 4.121 4.320 -0.002 0.000 0.218 204 A C 2.476 180.023 177.584 -0.062 0.000 1.175 204 A CA 1.917 53.979 52.037 0.043 0.000 0.628 204 A CB -1.390 17.678 19.000 0.114 0.000 0.814 204 A HN 0.546 nan 8.150 nan 0.000 0.444 205 S N -0.581 115.104 115.700 -0.024 0.000 2.348 205 S HA -0.135 4.335 4.470 -0.002 0.000 0.221 205 S C 1.943 176.477 174.600 -0.110 0.000 1.033 205 S CA 1.694 59.892 58.200 -0.002 0.000 1.010 205 S CB -0.609 62.698 63.200 0.178 0.000 0.891 205 S HN 0.307 nan 8.310 nan 0.000 0.442 206 V N 2.910 122.634 119.914 -0.316 0.000 2.282 206 V HA -0.214 3.905 4.120 -0.002 0.000 0.249 206 V C 2.737 178.603 176.094 -0.381 0.000 1.057 206 V CA 2.433 64.426 62.300 -0.512 0.000 1.032 206 V CB -0.936 30.205 31.823 -1.137 0.000 0.645 206 V HN 0.544 nan 8.190 nan 0.000 0.447 207 R N 0.321 120.585 120.500 -0.394 0.000 2.096 207 R HA -0.186 4.153 4.340 -0.002 0.000 0.240 207 R C 2.308 178.512 176.300 -0.160 0.000 1.139 207 R CA 2.122 58.051 56.100 -0.286 0.000 0.952 207 R CB -0.822 29.264 30.300 -0.357 0.000 0.854 207 R HN 0.542 nan 8.270 nan 0.000 0.436 208 G N 0.745 109.466 108.800 -0.130 0.000 2.408 208 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.217 208 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.217 208 G C 1.490 176.355 174.900 -0.057 0.000 1.150 208 G CA 0.568 45.626 45.100 -0.071 0.000 0.776 208 G HN 0.254 nan 8.290 nan 0.000 0.542 209 L N -0.131 121.047 121.223 -0.076 0.000 2.093 209 L HA 0.045 4.384 4.340 -0.002 0.000 0.208 209 L C 2.869 179.708 176.870 -0.051 0.000 1.085 209 L CA 0.444 55.248 54.840 -0.060 0.000 0.755 209 L CB -0.323 41.695 42.059 -0.068 0.000 0.904 209 L HN 0.183 nan 8.230 nan 0.000 0.435 210 L N -1.102 120.075 121.223 -0.076 0.000 2.027 210 L HA -0.229 4.110 4.340 -0.002 0.000 0.206 210 L C 2.515 179.398 176.870 0.022 0.000 1.074 210 L CA 0.718 55.535 54.840 -0.038 0.000 0.745 210 L CB -0.449 41.572 42.059 -0.063 0.000 0.898 210 L HN 0.223 nan 8.230 nan 0.000 0.433 211 L N 0.272 121.496 121.223 0.001 0.000 2.046 211 L HA -0.215 4.124 4.340 -0.002 0.000 0.208 211 L C 2.574 179.500 176.870 0.094 0.000 1.077 211 L CA 1.717 56.583 54.840 0.044 0.000 0.747 211 L CB -0.971 41.089 42.059 0.002 0.000 0.896 211 L HN 0.242 nan 8.230 nan 0.000 0.432 212 K N -0.655 119.770 120.400 0.042 0.000 2.026 212 K HA -0.164 4.155 4.320 -0.002 0.000 0.208 212 K C 2.013 178.636 176.600 0.039 0.000 1.048 212 K CA 1.416 57.723 56.287 0.033 0.000 0.929 212 K CB -0.048 32.455 32.500 0.005 0.000 0.713 212 K HN 0.252 nan 8.250 nan 0.000 0.439 213 A N 0.739 123.583 122.820 0.039 0.000 1.902 213 A HA -0.161 4.158 4.320 -0.002 0.000 0.217 213 A C 1.997 179.610 177.584 0.049 0.000 1.181 213 A CA 1.355 53.410 52.037 0.031 0.000 0.623 213 A CB -0.799 18.213 19.000 0.020 0.000 0.818 213 A HN 0.544 nan 8.150 nan 0.000 0.443 214 F N 0.894 120.825 119.950 -0.031 0.000 2.102 214 F HA -0.035 4.491 4.527 -0.002 0.000 0.298 214 F C 2.471 178.253 175.800 -0.030 0.000 1.105 214 F CA 1.345 59.325 58.000 -0.033 0.000 1.239 214 F CB -0.392 38.584 39.000 -0.040 0.000 0.991 214 F HN 0.238 nan 8.300 nan 0.000 0.474 215 A N 0.084 122.910 122.820 0.010 0.000 1.872 215 A HA -0.126 4.193 4.320 -0.002 0.000 0.214 215 A C 2.022 179.542 177.584 -0.108 0.000 1.187 215 A CA 1.614 53.608 52.037 -0.071 0.000 0.614 215 A CB -0.768 18.272 19.000 0.066 0.000 0.826 215 A HN 0.557 nan 8.150 nan 0.000 0.442 216 E N -0.268 119.900 120.200 -0.054 0.000 2.435 216 E HA 0.015 4.364 4.350 -0.002 0.000 0.195 216 E C -0.254 176.326 176.600 -0.034 0.000 1.029 216 E CA 0.262 56.641 56.400 -0.034 0.000 0.865 216 E CB -0.043 29.651 29.700 -0.010 0.000 0.833 216 E HN 0.368 nan 8.360 nan 0.000 0.510 217 T N 1.104 115.614 114.554 -0.072 0.000 2.749 217 T HA 0.048 4.398 4.350 -0.002 0.000 0.295 217 T C -0.429 174.237 174.700 -0.056 0.000 0.936 217 T CA -0.267 61.806 62.100 -0.045 0.000 1.060 217 T CB 0.392 69.227 68.868 -0.055 0.000 0.904 217 T HN 0.114 nan 8.240 nan 0.000 0.500 218 H N 2.887 121.919 119.070 -0.063 0.000 3.160 218 H HA 0.291 4.846 4.556 -0.002 0.000 0.257 218 H C 0.472 175.772 175.328 -0.046 0.000 1.140 218 H CA 0.035 56.050 56.048 -0.054 0.000 1.492 218 H CB 0.003 29.753 29.762 -0.020 0.000 1.529 218 H HN 0.481 nan 8.280 nan 0.000 0.490 219 S N 4.831 120.316 115.700 -0.358 0.000 2.488 219 S HA 0.096 4.565 4.470 -0.002 0.000 0.278 219 S C 1.125 175.589 174.600 -0.227 0.000 1.259 219 S CA -0.607 57.446 58.200 -0.246 0.000 1.061 219 S CB 0.103 63.165 63.200 -0.231 0.000 0.910 219 S HN 0.798 nan 8.310 nan 0.000 0.491 220 L N 3.853 125.023 121.223 -0.089 0.000 2.616 220 L HA 0.488 4.827 4.340 -0.002 0.000 0.229 220 L C 0.639 177.534 176.870 0.042 0.000 1.110 220 L CA -0.028 54.782 54.840 -0.050 0.000 0.884 220 L CB 0.002 42.050 42.059 -0.018 0.000 1.115 220 L HN 0.738 nan 8.230 nan 0.000 0.481 221 A N -0.683 122.158 122.820 0.035 0.000 2.586 221 A HA 0.264 4.583 4.320 -0.002 0.000 0.296 221 A C -0.010 177.564 177.584 -0.015 0.000 1.040 221 A CA -0.606 51.470 52.037 0.065 0.000 0.701 221 A CB 0.577 19.663 19.000 0.143 0.000 1.277 221 A HN -0.034 nan 8.150 nan 0.000 0.413 222 L N 0.342 121.524 121.223 -0.068 0.000 2.131 222 L HA -0.221 4.118 4.340 -0.002 0.000 0.210 222 L C 2.401 179.277 176.870 0.010 0.000 1.092 222 L CA 2.109 56.927 54.840 -0.036 0.000 0.759 222 L CB -0.133 41.887 42.059 -0.065 0.000 0.903 222 L HN 1.040 nan 8.230 nan 0.000 0.435 223 Q N -0.635 119.173 119.800 0.013 0.000 2.096 223 Q HA -0.300 4.039 4.340 -0.002 0.000 0.204 223 Q C 2.092 178.138 176.000 0.077 0.000 0.982 223 Q CA 2.005 57.834 55.803 0.043 0.000 0.850 223 Q CB -0.213 28.547 28.738 0.037 0.000 0.901 223 Q HN 0.523 nan 8.270 nan 0.000 0.422 224 Q N -0.511 119.325 119.800 0.061 0.000 2.083 224 Q HA -0.139 4.200 4.340 -0.002 0.000 0.198 224 Q C 1.652 177.718 176.000 0.111 0.000 0.969 224 Q CA 1.612 57.466 55.803 0.084 0.000 0.838 224 Q CB 0.079 28.843 28.738 0.045 0.000 0.900 224 Q HN 0.374 nan 8.270 nan 0.000 0.436 225 T N 1.372 115.959 114.554 0.056 0.000 2.746 225 T HA -0.198 4.151 4.350 -0.002 0.000 0.267 225 T C 1.703 176.456 174.700 0.089 0.000 1.039 225 T CA 1.612 63.738 62.100 0.042 0.000 1.142 225 T CB -0.221 68.648 68.868 0.003 0.000 0.866 225 T HN 0.376 nan 8.240 nan 0.000 0.444 226 M N -0.144 119.516 119.600 0.100 0.000 2.117 226 M HA -0.133 4.346 4.480 -0.002 0.000 0.262 226 M C 2.157 178.512 176.300 0.092 0.000 1.065 226 M CA 1.639 56.993 55.300 0.091 0.000 1.114 226 M CB -0.273 32.373 32.600 0.077 0.000 1.361 226 M HN 0.319 nan 8.290 nan 0.000 0.408 227 Y N 1.408 121.717 120.300 0.014 0.000 2.145 227 Y HA -0.253 4.297 4.550 -0.001 0.000 0.286 227 Y C 2.166 178.072 175.900 0.011 0.000 1.145 227 Y CA 2.039 60.145 58.100 0.010 0.000 1.148 227 Y CB -0.232 38.234 38.460 0.010 0.000 0.981 227 Y HN 0.291 nan 8.280 nan 0.000 0.507 228 E N -0.015 120.225 120.200 0.065 0.000 2.110 228 E HA -0.215 4.134 4.350 -0.002 0.000 0.193 228 E C 2.213 178.769 176.600 -0.074 0.000 0.988 228 E CA 1.613 58.002 56.400 -0.018 0.000 0.804 228 E CB -0.410 29.324 29.700 0.057 0.000 0.745 228 E HN 0.624 nan 8.360 nan 0.000 0.458 229 M N -0.298 119.282 119.600 -0.033 0.000 2.099 229 M HA -0.068 4.411 4.480 -0.002 0.000 0.262 229 M C 2.359 178.608 176.300 -0.086 0.000 1.067 229 M CA 1.798 57.080 55.300 -0.031 0.000 1.124 229 M CB -0.489 32.124 32.600 0.021 0.000 1.353 229 M HN 0.124 nan 8.290 nan 0.000 0.410 230 G N -0.292 108.437 108.800 -0.119 0.000 2.408 230 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.217 230 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.217 230 G C 1.594 176.374 174.900 -0.200 0.000 1.150 230 G CA 0.655 45.670 45.100 -0.142 0.000 0.776 230 G HN 0.367 nan 8.290 nan 0.000 0.542 231 R N 0.464 120.774 120.500 -0.317 0.000 2.073 231 R HA 0.017 4.356 4.340 -0.002 0.000 0.234 231 R C 2.883 179.090 176.300 -0.155 0.000 1.134 231 R CA 1.437 57.356 56.100 -0.301 0.000 0.952 231 R CB -0.387 29.674 30.300 -0.399 0.000 0.850 231 R HN 0.266 nan 8.270 nan 0.000 0.433 232 A N 0.247 122.992 122.820 -0.124 0.000 1.908 232 A HA -0.142 4.177 4.320 -0.002 0.000 0.218 232 A C 2.247 179.790 177.584 -0.068 0.000 1.181 232 A CA 1.824 53.813 52.037 -0.081 0.000 0.627 232 A CB -0.591 18.370 19.000 -0.065 0.000 0.818 232 A HN 0.241 nan 8.150 nan 0.000 0.445 233 V N 0.561 120.428 119.914 -0.079 0.000 2.270 233 V HA -0.228 3.891 4.120 -0.002 0.000 0.245 233 V C 2.440 178.532 176.094 -0.002 0.000 1.043 233 V CA 1.745 64.013 62.300 -0.055 0.000 1.014 233 V CB -0.688 31.038 31.823 -0.161 0.000 0.645 233 V HN 0.518 nan 8.190 nan 0.000 0.447 234 I N 0.317 120.864 120.570 -0.038 0.000 2.208 234 I HA -0.221 3.948 4.170 -0.002 0.000 0.245 234 I C 2.474 178.585 176.117 -0.010 0.000 1.097 234 I CA 1.662 62.956 61.300 -0.011 0.000 1.363 234 I CB -1.313 36.670 38.000 -0.028 0.000 1.051 234 I HN 0.483 nan 8.210 nan 0.000 0.413 235 E N 0.021 120.198 120.200 -0.039 0.000 2.274 235 E HA -0.118 4.231 4.350 -0.002 0.000 0.194 235 E C 1.890 178.447 176.600 -0.072 0.000 0.996 235 E CA 1.298 57.671 56.400 -0.045 0.000 0.840 235 E CB 0.018 29.688 29.700 -0.050 0.000 0.772 235 E HN 0.457 nan 8.360 nan 0.000 0.491 236 T N -0.782 113.713 114.554 -0.099 0.000 3.031 236 T HA 0.018 4.367 4.350 -0.002 0.000 0.254 236 T C -0.072 174.369 174.700 -0.431 0.000 1.060 236 T CA 0.515 62.464 62.100 -0.252 0.000 1.135 236 T CB 0.079 68.768 68.868 -0.297 0.000 0.896 236 T HN 0.113 nan 8.240 nan 0.000 0.472 237 H N 0.549 119.591 119.070 -0.046 0.000 2.762 237 H HA 0.312 4.867 4.556 -0.002 0.000 0.310 237 H C -2.085 173.253 175.328 0.016 0.000 1.004 237 H CA -1.975 54.064 56.048 -0.016 0.000 1.267 237 H CB 1.629 31.379 29.762 -0.021 0.000 1.437 237 H HN -0.054 nan 8.280 nan 0.000 0.498 238 P HA -0.170 nan 4.420 nan 0.000 0.222 238 P C 1.287 178.659 177.300 0.120 0.000 1.147 238 P CA 0.882 64.030 63.100 0.080 0.000 0.790 238 P CB 0.480 32.205 31.700 0.042 0.000 0.780 239 E N -0.278 120.023 120.200 0.168 0.000 2.482 239 E HA -0.037 4.312 4.350 -0.002 0.000 0.196 239 E C 0.406 177.198 176.600 0.321 0.000 1.047 239 E CA 0.394 56.920 56.400 0.210 0.000 0.869 239 E CB -0.392 29.412 29.700 0.172 0.000 0.836 239 E HN 0.302 nan 8.360 nan 0.000 0.520 240 I N 2.077 122.803 120.570 0.260 0.000 2.339 240 I HA 0.104 4.273 4.170 -0.002 0.000 0.290 240 I C 0.273 176.477 176.117 0.145 0.000 0.994 240 I CA -0.521 60.901 61.300 0.203 0.000 1.191 240 I CB 1.498 39.564 38.000 0.110 0.000 1.343 240 I HN -0.258 nan 8.210 nan 0.000 0.458 241 D N 4.306 124.792 120.400 0.143 0.000 2.271 241 D HA 0.013 4.652 4.640 -0.002 0.000 0.206 241 D C 0.132 176.505 176.300 0.122 0.000 0.967 241 D CA 0.959 55.034 54.000 0.124 0.000 0.867 241 D CB 0.525 41.401 40.800 0.127 0.000 0.960 241 D HN 0.728 nan 8.370 nan 0.000 0.509 242 E N -0.811 119.478 120.200 0.149 0.000 2.388 242 E HA 0.408 4.757 4.350 -0.002 0.000 0.281 242 E C -1.324 175.385 176.600 0.182 0.000 1.046 242 E CA -0.827 55.656 56.400 0.139 0.000 0.825 242 E CB 1.561 31.351 29.700 0.150 0.000 1.243 242 E HN -0.049 nan 8.360 nan 0.000 0.438 243 I N 0.802 121.438 120.570 0.109 0.000 2.569 243 I HA 0.445 4.614 4.170 -0.002 0.000 0.290 243 I C -1.643 174.482 176.117 0.014 0.000 1.088 243 I CA -0.725 60.661 61.300 0.144 0.000 1.047 243 I CB 1.541 39.620 38.000 0.132 0.000 1.237 243 I HN 0.502 nan 8.210 nan 0.000 0.421 244 K N 8.135 128.515 120.400 -0.033 0.000 2.244 244 K HA 0.667 4.986 4.320 -0.002 0.000 0.260 244 K C -1.248 175.328 176.600 -0.039 0.000 0.951 244 K CA -0.688 55.506 56.287 -0.155 0.000 0.826 244 K CB 2.295 34.526 32.500 -0.448 0.000 1.108 244 K HN 0.569 nan 8.250 nan 0.000 0.433 245 M N 0.919 120.498 119.600 -0.035 0.000 2.530 245 M HA 0.249 4.728 4.480 -0.002 0.000 0.307 245 M C -0.712 175.581 176.300 -0.012 0.000 1.161 245 M CA -0.683 54.618 55.300 0.001 0.000 0.903 245 M CB 2.501 35.112 32.600 0.019 0.000 1.711 245 M HN 0.420 nan 8.290 nan 0.000 0.451 246 S N 3.616 119.314 115.700 -0.003 0.000 2.774 246 S HA 0.693 5.162 4.470 -0.002 0.000 0.297 246 S C -1.468 173.130 174.600 -0.003 0.000 1.143 246 S CA -0.665 57.534 58.200 -0.002 0.000 1.090 246 S CB 0.376 63.577 63.200 0.002 0.000 1.019 246 S HN 0.662 nan 8.310 nan 0.000 0.482 247 L N 7.016 128.238 121.223 -0.002 0.000 2.319 247 L HA 0.577 4.916 4.340 -0.002 0.000 0.281 247 L C -2.295 174.569 176.870 -0.010 0.000 1.005 247 L CA -2.122 52.709 54.840 -0.016 0.000 0.828 247 L CB 2.243 44.298 42.059 -0.007 0.000 1.227 247 L HN 0.448 nan 8.230 nan 0.000 0.415 248 P HA 0.096 nan 4.420 nan 0.000 0.282 248 P C -1.085 176.169 177.300 -0.076 0.000 1.249 248 P CA -0.539 62.561 63.100 0.000 0.000 0.806 248 P CB 1.378 32.998 31.700 -0.133 0.000 0.984 249 N N 3.100 121.739 118.700 -0.103 0.000 2.558 249 N HA 0.069 4.808 4.740 -0.002 0.000 0.233 249 N C -0.362 174.896 175.510 -0.420 0.000 1.038 249 N CA -0.181 52.742 53.050 -0.212 0.000 0.934 249 N CB 0.233 38.603 38.487 -0.195 0.000 1.175 249 N HN 0.191 nan 8.380 nan 0.000 0.512 250 K N 3.432 123.670 120.400 -0.270 0.000 2.228 250 K HA 0.076 4.395 4.320 -0.002 0.000 0.284 250 K C -0.310 176.183 176.600 -0.177 0.000 1.088 250 K CA -0.338 55.796 56.287 -0.254 0.000 0.941 250 K CB -0.038 32.380 32.500 -0.138 0.000 1.158 250 K HN 0.521 nan 8.250 nan 0.000 0.438 251 H N 1.810 120.778 119.070 -0.170 0.000 3.070 251 H HA -0.025 4.530 4.556 -0.002 0.000 0.313 251 H C -0.381 174.636 175.328 -0.519 0.000 0.997 251 H CA 0.237 56.038 56.048 -0.413 0.000 1.438 251 H CB 0.154 29.498 29.762 -0.697 0.000 1.455 251 H HN 0.384 nan 8.280 nan 0.000 0.575 252 H N 3.318 122.176 119.070 -0.354 0.000 2.718 252 H HA 0.176 4.731 4.556 -0.002 0.000 0.295 252 H C -0.821 174.503 175.328 -0.007 0.000 1.051 252 H CA -0.600 55.340 56.048 -0.179 0.000 1.260 252 H CB -0.043 29.581 29.762 -0.230 0.000 1.403 252 H HN 0.447 nan 8.280 nan 0.000 0.488 253 F N 2.512 122.652 119.950 0.318 0.000 2.427 253 F HA 0.111 4.637 4.527 -0.001 0.000 0.352 253 F C 0.405 176.418 175.800 0.355 0.000 1.100 253 F CA -0.844 57.359 58.000 0.338 0.000 1.191 253 F CB 0.553 39.732 39.000 0.298 0.000 1.128 253 F HN 0.352 nan 8.300 nan 0.000 0.533 254 L N 5.284 126.754 121.223 0.412 0.000 2.456 254 L HA 0.248 4.587 4.340 -0.002 0.000 0.277 254 L C -0.339 176.573 176.870 0.069 0.000 1.124 254 L CA 0.081 54.915 54.840 -0.010 0.000 0.880 254 L CB -0.011 42.039 42.059 -0.015 0.000 1.192 254 L HN 0.344 nan 8.230 nan 0.000 0.463 255 V N 4.246 124.172 119.914 0.022 0.000 2.655 255 V HA 0.030 4.149 4.120 -0.002 0.000 0.300 255 V C 0.287 176.397 176.094 0.027 0.000 1.044 255 V CA -0.431 61.912 62.300 0.072 0.000 1.095 255 V CB 0.965 32.847 31.823 0.099 0.000 0.952 255 V HN 0.738 nan 8.190 nan 0.000 0.485 256 D N 3.835 124.244 120.400 0.016 0.000 2.336 256 D HA 0.222 4.861 4.640 -0.002 0.000 0.249 256 D C 0.531 176.778 176.300 -0.089 0.000 1.213 256 D CA 0.118 54.090 54.000 -0.046 0.000 0.870 256 D CB 0.762 41.515 40.800 -0.078 0.000 1.076 256 D HN 0.456 nan 8.370 nan 0.000 0.483 257 L N 3.173 124.355 121.223 -0.069 0.000 2.693 257 L HA 0.134 4.473 4.340 -0.002 0.000 0.235 257 L C 2.128 178.870 176.870 -0.214 0.000 1.127 257 L CA -0.158 54.660 54.840 -0.036 0.000 0.914 257 L CB -0.035 42.108 42.059 0.140 0.000 1.193 257 L HN 0.506 nan 8.230 nan 0.000 0.502 258 Q N 1.622 121.292 119.800 -0.216 0.000 2.135 258 Q HA -0.187 4.152 4.340 -0.002 0.000 0.204 258 Q C -0.609 175.219 176.000 -0.286 0.000 0.981 258 Q CA 1.790 57.483 55.803 -0.184 0.000 0.856 258 Q CB -0.514 28.144 28.738 -0.132 0.000 0.902 258 Q HN 0.307 nan 8.270 nan 0.000 0.425 259 P HA -0.139 nan 4.420 nan 0.000 0.221 259 P C -0.121 176.918 177.300 -0.435 0.000 1.145 259 P CA 1.187 63.961 63.100 -0.544 0.000 0.795 259 P CB -0.086 31.168 31.700 -0.743 0.000 0.775 260 F N -2.547 117.398 119.950 -0.008 0.000 2.641 260 F HA 0.419 4.945 4.527 -0.002 0.000 0.302 260 F C 1.565 177.362 175.800 -0.004 0.000 1.098 260 F CA -0.068 57.928 58.000 -0.006 0.000 1.318 260 F CB -0.345 38.651 39.000 -0.007 0.000 1.035 260 F HN -0.095 nan 8.300 nan 0.000 0.551 261 G N 0.831 109.663 108.800 0.054 0.000 2.147 261 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.244 261 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.244 261 G C -0.087 174.842 174.900 0.048 0.000 1.005 261 G CA -0.098 45.027 45.100 0.041 0.000 0.713 261 G HN 0.440 nan 8.290 nan 0.000 0.515 262 Q N -0.288 119.545 119.800 0.056 0.000 2.486 262 Q HA 0.636 4.975 4.340 -0.002 0.000 0.274 262 Q C -0.591 175.422 176.000 0.022 0.000 1.076 262 Q CA -0.583 55.254 55.803 0.057 0.000 0.872 262 Q CB 1.494 30.296 28.738 0.107 0.000 1.383 262 Q HN 0.425 nan 8.270 nan 0.000 0.478 263 D N -0.552 119.863 120.400 0.024 0.000 2.531 263 D HA 0.278 4.917 4.640 -0.002 0.000 0.244 263 D C -1.017 175.289 176.300 0.009 0.000 1.090 263 D CA -0.683 53.322 54.000 0.008 0.000 0.989 263 D CB 1.153 41.958 40.800 0.009 0.000 1.433 263 D HN 0.338 nan 8.370 nan 0.000 0.492 264 N N 0.513 119.209 118.700 -0.008 0.000 2.690 264 N HA 0.270 5.009 4.740 -0.002 0.000 0.255 264 N C -2.611 172.880 175.510 -0.032 0.000 1.195 264 N CA -1.517 51.514 53.050 -0.032 0.000 0.790 264 N CB 1.451 39.897 38.487 -0.067 0.000 1.216 264 N HN 0.175 nan 8.380 nan 0.000 0.528 265 P HA 0.199 nan 4.420 nan 0.000 0.226 265 P C -0.806 176.519 177.300 0.042 0.000 1.783 265 P CA -0.032 63.081 63.100 0.022 0.000 0.980 265 P CB -0.482 31.238 31.700 0.032 0.000 1.967 266 N N 1.081 119.791 118.700 0.017 0.000 2.740 266 N HA -0.161 4.578 4.740 -0.002 0.000 0.248 266 N C 0.483 176.102 175.510 0.181 0.000 1.062 266 N CA 0.919 54.038 53.050 0.116 0.000 0.704 266 N CB -1.251 37.377 38.487 0.234 0.000 0.968 266 N HN 0.548 nan 8.380 nan 0.000 0.547 267 E N -0.852 119.324 120.200 -0.040 0.000 2.354 267 E HA 0.139 4.488 4.350 -0.002 0.000 0.203 267 E C 0.012 176.636 176.600 0.040 0.000 0.841 267 E CA 0.296 56.753 56.400 0.095 0.000 1.046 267 E CB 0.790 30.527 29.700 0.062 0.000 1.040 267 E HN 0.060 nan 8.360 nan 0.000 0.504 268 V N 2.470 122.234 119.914 -0.251 0.000 2.347 268 V HA 0.344 4.463 4.120 -0.002 0.000 0.280 268 V C -0.915 174.968 176.094 -0.351 0.000 1.021 268 V CA -0.364 61.859 62.300 -0.127 0.000 0.847 268 V CB 0.419 32.221 31.823 -0.034 0.000 0.990 268 V HN 0.045 nan 8.190 nan 0.000 0.444 269 F N 3.370 123.425 119.950 0.175 0.000 2.577 269 F HA 0.521 5.047 4.527 -0.001 0.000 0.318 269 F C -0.425 175.526 175.800 0.251 0.000 1.065 269 F CA -1.076 57.058 58.000 0.223 0.000 0.929 269 F CB 1.757 40.897 39.000 0.234 0.000 1.237 269 F HN 0.512 nan 8.300 nan 0.000 0.468 270 Y N 1.724 122.225 120.300 0.335 0.000 2.342 270 Y HA 0.727 5.276 4.550 -0.001 0.000 0.338 270 Y C -0.675 175.312 175.900 0.145 0.000 0.965 270 Y CA -1.111 57.122 58.100 0.222 0.000 1.159 270 Y CB 0.954 39.553 38.460 0.232 0.000 1.157 270 Y HN 0.733 nan 8.280 nan 0.000 0.486 271 A N 5.958 128.566 122.820 -0.354 0.000 2.415 271 A HA 0.666 4.985 4.320 -0.002 0.000 0.309 271 A C 0.015 177.137 177.584 -0.771 0.000 1.356 271 A CA -0.138 51.465 52.037 -0.724 0.000 0.998 271 A CB -0.732 17.899 19.000 -0.614 0.000 1.145 271 A HN 0.988 nan 8.150 nan 0.000 0.545 272 A N 2.462 124.791 122.820 -0.818 0.000 2.388 272 A HA 0.450 4.769 4.320 -0.002 0.000 0.257 272 A C 0.584 178.064 177.584 -0.174 0.000 1.095 272 A CA -0.360 51.382 52.037 -0.493 0.000 0.791 272 A CB 0.230 19.196 19.000 -0.058 0.000 1.029 272 A HN 0.762 nan 8.150 nan 0.000 0.489 273 D N 0.770 121.150 120.400 -0.033 0.000 2.106 273 D HA 0.049 4.688 4.640 -0.002 0.000 0.203 273 D C 0.493 176.852 176.300 0.099 0.000 0.977 273 D CA 1.315 55.316 54.000 0.002 0.000 0.844 273 D CB 0.129 40.952 40.800 0.037 0.000 1.002 273 D HN 0.620 nan 8.370 nan 0.000 0.461 274 R N 0.296 120.895 120.500 0.166 0.000 2.740 274 R HA 0.436 4.775 4.340 -0.002 0.000 0.273 274 R C -2.260 174.162 176.300 0.203 0.000 0.998 274 R CA -1.253 54.990 56.100 0.238 0.000 0.900 274 R CB 2.135 32.555 30.300 0.200 0.000 1.223 274 R HN 0.029 nan 8.270 nan 0.000 0.466 275 P HA 0.252 nan 4.420 nan 0.000 0.277 275 P C -1.470 175.963 177.300 0.221 0.000 1.271 275 P CA -0.256 62.911 63.100 0.111 0.000 0.795 275 P CB 0.509 32.230 31.700 0.035 0.000 1.101 276 Y N -3.731 116.586 120.300 0.027 0.000 2.534 276 Y HA 0.644 5.193 4.550 -0.002 0.000 0.345 276 Y C 0.048 175.887 175.900 -0.101 0.000 1.031 276 Y CA -1.508 56.497 58.100 -0.159 0.000 1.022 276 Y CB 0.501 38.824 38.460 -0.228 0.000 1.292 276 Y HN 0.543 nan 8.280 nan 0.000 0.459 277 G N 1.546 110.301 108.800 -0.075 0.000 2.527 277 G HA2 0.426 4.385 3.960 -0.002 0.000 0.248 277 G HA3 0.426 4.385 3.960 -0.002 0.000 0.248 277 G C -1.673 173.238 174.900 0.019 0.000 1.231 277 G CA -0.454 44.633 45.100 -0.022 0.000 0.838 277 G HN 0.745 nan 8.290 nan 0.000 0.570 278 L N 2.217 123.433 121.223 -0.012 0.000 2.471 278 L HA 0.540 4.879 4.340 -0.002 0.000 0.263 278 L C -1.176 175.694 176.870 -0.000 0.000 0.985 278 L CA -0.740 54.119 54.840 0.032 0.000 0.868 278 L CB 1.466 43.539 42.059 0.023 0.000 1.203 278 L HN 0.309 nan 8.230 nan 0.000 0.429 279 I N 4.217 124.787 120.570 -0.000 0.000 2.321 279 I HA 0.468 4.637 4.170 -0.002 0.000 0.291 279 I C -0.152 175.965 176.117 0.001 0.000 0.998 279 I CA -0.057 61.239 61.300 -0.006 0.000 1.227 279 I CB 1.495 39.488 38.000 -0.012 0.000 1.368 279 I HN 0.553 nan 8.210 nan 0.000 0.466 280 E N 5.186 125.384 120.200 -0.003 0.000 2.293 280 E HA 0.905 5.254 4.350 -0.002 0.000 0.270 280 E C -1.240 175.351 176.600 -0.015 0.000 0.879 280 E CA -1.182 55.211 56.400 -0.012 0.000 0.756 280 E CB 2.670 32.358 29.700 -0.021 0.000 1.208 280 E HN 0.599 nan 8.360 nan 0.000 0.428 281 A N 1.363 124.169 122.820 -0.024 0.000 2.608 281 A HA 0.623 4.942 4.320 -0.002 0.000 0.292 281 A C -1.139 176.413 177.584 -0.054 0.000 1.066 281 A CA -0.742 51.282 52.037 -0.022 0.000 0.676 281 A CB 1.976 20.992 19.000 0.027 0.000 1.277 281 A HN 0.394 nan 8.150 nan 0.000 0.413 282 T N 2.324 116.841 114.554 -0.062 0.000 2.770 282 T HA 0.564 4.913 4.350 -0.002 0.000 0.283 282 T C -0.471 174.214 174.700 -0.025 0.000 0.988 282 T CA -0.216 61.827 62.100 -0.095 0.000 0.957 282 T CB 0.465 69.242 68.868 -0.153 0.000 0.930 282 T HN 0.412 nan 8.240 nan 0.000 0.443 283 I N 4.874 125.431 120.570 -0.023 0.000 2.362 283 I HA 0.400 4.569 4.170 -0.002 0.000 0.289 283 I C 0.226 176.341 176.117 -0.003 0.000 0.994 283 I CA -0.807 60.486 61.300 -0.011 0.000 1.158 283 I CB 1.299 39.251 38.000 -0.079 0.000 1.315 283 I HN 0.739 nan 8.210 nan 0.000 0.451 284 Q N 5.396 125.208 119.800 0.020 0.000 2.544 284 Q HA 0.604 4.943 4.340 -0.002 0.000 0.291 284 Q C -0.774 175.251 176.000 0.041 0.000 1.068 284 Q CA -1.143 54.683 55.803 0.038 0.000 0.785 284 Q CB 2.458 31.227 28.738 0.053 0.000 1.481 284 Q HN 0.525 nan 8.270 nan 0.000 0.430 285 R N 1.170 121.701 120.500 0.052 0.000 2.347 285 R HA 0.056 4.395 4.340 -0.002 0.000 0.304 285 R C -0.278 176.055 176.300 0.054 0.000 1.072 285 R CA -0.056 56.074 56.100 0.050 0.000 0.980 285 R CB 0.756 31.091 30.300 0.058 0.000 0.986 285 R HN 0.775 nan 8.270 nan 0.000 0.448 286 E N 3.026 123.255 120.200 0.049 0.000 2.558 286 E HA -0.056 4.293 4.350 -0.002 0.000 0.255 286 E C 0.489 177.118 176.600 0.049 0.000 0.968 286 E CA 1.258 57.687 56.400 0.049 0.000 0.939 286 E CB 0.232 29.959 29.700 0.045 0.000 0.921 286 E HN 0.885 nan 8.360 nan 0.000 0.477 287 G N 3.237 112.068 108.800 0.051 0.000 2.279 287 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.223 287 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.223 287 G C 0.287 175.224 174.900 0.063 0.000 1.015 287 G CA 0.174 45.305 45.100 0.052 0.000 0.621 287 G HN 0.984 nan 8.290 nan 0.000 0.506 288 S N 0.706 116.449 115.700 0.072 0.000 2.580 288 S HA 0.497 4.966 4.470 -0.002 0.000 0.266 288 S C 0.584 175.245 174.600 0.101 0.000 1.354 288 S CA 0.489 58.743 58.200 0.090 0.000 1.008 288 S CB 1.345 64.605 63.200 0.099 0.000 0.898 288 S HN 0.835 nan 8.310 nan 0.000 0.555 289 R N 0.231 120.808 120.500 0.128 0.000 2.734 289 R HA 0.341 4.680 4.340 -0.002 0.000 0.266 289 R C 0.742 177.135 176.300 0.154 0.000 1.044 289 R CA 0.561 56.748 56.100 0.145 0.000 1.128 289 R CB 0.085 30.502 30.300 0.195 0.000 1.010 289 R HN 0.872 nan 8.270 nan 0.000 0.461 290 A N 1.989 124.888 122.820 0.132 0.000 2.469 290 A HA 0.191 4.510 4.320 -0.002 0.000 0.245 290 A C 0.529 178.190 177.584 0.129 0.000 1.221 290 A CA 0.636 52.739 52.037 0.111 0.000 0.946 290 A CB 0.284 19.324 19.000 0.066 0.000 1.049 290 A HN 0.877 nan 8.150 nan 0.000 0.529 291 D N -0.806 119.695 120.400 0.169 0.000 2.908 291 D HA 0.380 5.019 4.640 -0.002 0.000 0.361 291 D C -0.146 176.293 176.300 0.231 0.000 1.416 291 D CA -0.453 53.653 54.000 0.177 0.000 0.796 291 D CB -0.707 40.153 40.800 0.099 0.000 1.185 291 D HN 0.569 nan 8.370 nan 0.000 0.451 292 H N 0.621 119.849 119.070 0.264 0.000 3.001 292 H HA 0.203 4.758 4.556 -0.002 0.000 0.334 292 H C -1.482 173.931 175.328 0.141 0.000 1.034 292 H CA -0.359 55.798 56.048 0.181 0.000 1.420 292 H CB 1.639 31.489 29.762 0.148 0.000 1.405 292 H HN 0.037 nan 8.280 nan 0.000 0.593 293 P HA -0.161 nan 4.420 nan 0.000 0.219 293 P C 1.531 178.858 177.300 0.046 0.000 1.146 293 P CA 1.042 64.121 63.100 -0.036 0.000 0.808 293 P CB 0.100 31.712 31.700 -0.146 0.000 0.779 294 I N -2.119 118.530 120.570 0.132 0.000 2.700 294 I HA -0.155 4.014 4.170 -0.002 0.000 0.261 294 I C 1.055 177.048 176.117 -0.207 0.000 1.219 294 I CA 1.113 62.352 61.300 -0.102 0.000 1.463 294 I CB -0.133 37.694 38.000 -0.289 0.000 1.092 294 I HN -0.002 nan 8.210 nan 0.000 0.452 295 W N -0.336 121.022 121.300 0.096 0.000 3.180 295 W HA 0.040 4.699 4.660 -0.002 0.000 0.254 295 W C 2.428 178.960 176.519 0.022 0.000 1.318 295 W CA -0.134 57.236 57.345 0.042 0.000 1.608 295 W CB -0.021 29.468 29.460 0.049 0.000 1.124 295 W HN -0.012 nan 8.180 nan 0.000 0.694 296 S N -0.055 115.756 115.700 0.185 0.000 2.425 296 S HA 0.016 4.485 4.470 -0.002 0.000 0.225 296 S C 1.147 175.784 174.600 0.060 0.000 1.024 296 S CA 0.984 59.249 58.200 0.109 0.000 0.951 296 S CB -1.000 62.240 63.200 0.067 0.000 0.796 296 S HN 0.516 nan 8.310 nan 0.000 0.498 297 N N 0.000 118.717 118.700 0.029 0.000 1.763 297 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 297 N CA 0.000 53.044 53.050 -0.010 0.000 0.885 297 N CB 0.000 38.492 38.487 0.009 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667