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_C 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 0.000 174.698 174.700 -0.003 0.000 1.109 11 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 11 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 12 K N 1.902 122.300 120.400 -0.004 0.000 2.248 12 K HA 0.762 5.082 4.320 0.000 0.000 0.281 12 K C -0.186 176.411 176.600 -0.005 0.000 1.054 12 K CA -0.451 55.834 56.287 -0.004 0.000 0.903 12 K CB 0.741 33.238 32.500 -0.004 0.000 1.077 12 K HN 0.817 nan 8.250 nan 0.000 0.474 13 V N 2.519 122.430 119.914 -0.005 0.000 2.509 13 V HA 0.532 4.653 4.120 0.000 0.000 0.284 13 V C -0.051 176.039 176.094 -0.008 0.000 1.047 13 V CA -0.708 61.588 62.300 -0.006 0.000 0.952 13 V CB 1.460 33.281 31.823 -0.004 0.000 0.988 13 V HN 0.629 nan 8.190 nan 0.000 0.469 14 V N 5.100 125.007 119.914 -0.011 0.000 2.789 14 V HA 0.414 4.534 4.120 0.000 0.000 0.311 14 V C -0.304 175.774 176.094 -0.027 0.000 1.073 14 V CA -0.717 61.573 62.300 -0.017 0.000 0.921 14 V CB 2.243 34.056 31.823 -0.015 0.000 1.009 14 V HN 0.700 nan 8.190 nan 0.000 0.426 15 L N 3.473 124.671 121.223 -0.041 0.000 2.313 15 L HA 0.576 4.916 4.340 0.000 0.000 0.282 15 L C 0.873 177.699 176.870 -0.073 0.000 1.092 15 L CA 0.423 55.216 54.840 -0.079 0.000 0.831 15 L CB 0.774 42.756 42.059 -0.130 0.000 1.159 15 L HN 0.898 nan 8.230 nan 0.000 0.442 16 G N 3.935 112.694 108.800 -0.067 0.000 2.882 16 G HA2 0.209 4.170 3.960 0.000 0.000 0.164 16 G HA3 0.209 4.170 3.960 0.000 0.000 0.164 16 G C -0.563 174.306 174.900 -0.051 0.000 1.429 16 G CA -0.505 44.567 45.100 -0.046 0.000 1.059 16 G HN 0.662 nan 8.290 nan 0.000 0.581 17 Q N 0.326 120.109 119.800 -0.028 0.000 2.349 17 Q HA 0.308 4.648 4.340 0.000 0.000 0.287 17 Q C -0.458 175.532 176.000 -0.017 0.000 1.044 17 Q CA 0.653 56.447 55.803 -0.014 0.000 0.918 17 Q CB 0.461 29.195 28.738 -0.006 0.000 1.242 17 Q HN 0.669 nan 8.270 nan 0.000 0.405 18 N N -0.025 118.684 118.700 0.014 0.000 2.859 18 N HA 0.380 5.120 4.740 0.000 0.000 0.250 18 N C -1.884 173.694 175.510 0.113 0.000 1.341 18 N CA -0.943 52.133 53.050 0.043 0.000 0.881 18 N CB 1.429 39.899 38.487 -0.027 0.000 1.516 18 N HN 0.597 nan 8.380 nan 0.000 0.503 19 Q N -0.933 118.932 119.800 0.108 0.000 2.633 19 Q HA 0.572 4.913 4.340 0.000 0.000 0.289 19 Q C -1.889 174.154 176.000 0.072 0.000 0.940 19 Q CA -1.111 54.734 55.803 0.070 0.000 0.785 19 Q CB 1.984 30.686 28.738 -0.061 0.000 1.467 19 Q HN 0.845 nan 8.270 nan 0.000 0.401 20 Y N -1.654 118.508 120.300 -0.230 0.000 2.641 20 Y HA 0.857 5.407 4.550 0.000 0.000 0.333 20 Y C -0.798 174.922 175.900 -0.300 0.000 1.174 20 Y CA 0.022 57.970 58.100 -0.253 0.000 1.057 20 Y CB 1.259 39.542 38.460 -0.294 0.000 1.322 20 Y HN 1.135 nan 8.280 nan 0.000 0.457 21 G N 1.714 110.212 108.800 -0.504 0.000 2.335 21 G HA2 0.399 4.360 3.960 0.000 0.000 0.291 21 G HA3 0.399 4.360 3.960 0.000 0.000 0.291 21 G C -2.196 172.542 174.900 -0.269 0.000 1.261 21 G CA -1.151 43.605 45.100 -0.573 0.000 0.871 21 G HN 0.638 nan 8.290 nan 0.000 0.491 22 K N 0.227 120.483 120.400 -0.241 0.000 2.185 22 K HA 0.787 5.107 4.320 0.000 0.000 0.269 22 K C -0.038 176.487 176.600 -0.125 0.000 0.987 22 K CA 0.177 56.383 56.287 -0.135 0.000 0.865 22 K CB 1.319 33.762 32.500 -0.094 0.000 1.090 22 K HN 1.009 nan 8.250 nan 0.000 0.450 23 A N 3.559 126.327 122.820 -0.086 0.000 2.325 23 A HA 0.449 4.770 4.320 0.000 0.000 0.333 23 A C -0.861 176.702 177.584 -0.035 0.000 1.155 23 A CA -0.411 51.583 52.037 -0.072 0.000 0.814 23 A CB 0.253 19.213 19.000 -0.067 0.000 1.206 23 A HN 0.935 nan 8.150 nan 0.000 0.482 24 E N 0.004 120.190 120.200 -0.025 0.000 2.246 24 E HA -0.126 4.225 4.350 0.000 0.000 0.211 24 E C -0.808 175.807 176.600 0.026 0.000 1.278 24 E CA 0.417 56.823 56.400 0.010 0.000 0.694 24 E CB -1.695 28.018 29.700 0.023 0.000 1.166 24 E HN 0.398 nan 8.360 nan 0.000 0.370 25 V N 2.114 122.029 119.914 0.001 0.000 2.389 25 V HA 0.098 4.218 4.120 0.000 0.000 0.264 25 V C 0.936 177.053 176.094 0.038 0.000 1.049 25 V CA -0.106 62.194 62.300 0.001 0.000 0.932 25 V CB 0.808 32.555 31.823 -0.126 0.000 1.011 25 V HN 0.191 nan 8.190 nan 0.000 0.475 26 R N 5.275 125.853 120.500 0.130 0.000 2.242 26 R HA 0.368 4.708 4.340 0.000 0.000 0.334 26 R C -0.633 175.805 176.300 0.230 0.000 1.071 26 R CA -0.326 55.876 56.100 0.170 0.000 0.922 26 R CB 0.986 31.384 30.300 0.165 0.000 1.023 26 R HN 0.486 nan 8.270 nan 0.000 0.458 27 L N 3.932 125.259 121.223 0.174 0.000 2.346 27 L HA 0.506 4.846 4.340 0.000 0.000 0.276 27 L C -1.142 175.819 176.870 0.151 0.000 1.006 27 L CA -0.731 54.235 54.840 0.210 0.000 0.817 27 L CB 2.205 44.301 42.059 0.062 0.000 1.272 27 L HN 0.203 nan 8.230 nan 0.000 0.421 28 V N 5.022 125.016 119.914 0.133 0.000 2.443 28 V HA 0.374 4.494 4.120 0.000 0.000 0.293 28 V C -0.438 175.660 176.094 0.006 0.000 1.021 28 V CA -0.745 61.580 62.300 0.041 0.000 0.848 28 V CB 1.841 33.657 31.823 -0.012 0.000 0.998 28 V HN 0.742 nan 8.190 nan 0.000 0.424 29 K N 4.747 125.127 120.400 -0.033 0.000 2.293 29 K HA 0.630 4.950 4.320 0.000 0.000 0.267 29 K C -1.146 175.352 176.600 -0.169 0.000 1.010 29 K CA -0.299 55.944 56.287 -0.074 0.000 0.875 29 K CB 1.564 34.017 32.500 -0.079 0.000 1.106 29 K HN 0.389 nan 8.250 nan 0.000 0.450 30 V N 4.276 124.093 119.914 -0.160 0.000 2.394 30 V HA 0.364 4.485 4.120 0.000 0.000 0.282 30 V C -0.279 175.691 176.094 -0.206 0.000 1.031 30 V CA -0.680 61.501 62.300 -0.198 0.000 0.881 30 V CB 1.655 33.369 31.823 -0.182 0.000 0.982 30 V HN 0.845 nan 8.190 nan 0.000 0.451 31 T N 5.921 120.351 114.554 -0.207 0.000 2.743 31 T HA 0.433 4.783 4.350 0.000 0.000 0.292 31 T C 0.483 175.045 174.700 -0.230 0.000 0.972 31 T CA -0.510 61.479 62.100 -0.185 0.000 0.967 31 T CB 0.316 69.096 68.868 -0.147 0.000 0.926 31 T HN 0.845 nan 8.240 nan 0.000 0.459 32 R N 1.342 121.675 120.500 -0.277 0.000 2.661 32 R HA 0.205 4.545 4.340 0.000 0.000 0.429 32 R C 0.563 176.771 176.300 -0.153 0.000 1.044 32 R CA -0.520 55.346 56.100 -0.390 0.000 1.065 32 R CB -0.665 29.135 30.300 -0.833 0.000 1.377 32 R HN 0.393 nan 8.270 nan 0.000 0.600 33 N N 0.364 119.013 118.700 -0.084 0.000 2.309 33 N HA -0.140 4.600 4.740 0.000 0.000 0.182 33 N C 0.551 176.060 175.510 -0.001 0.000 1.018 33 N CA 1.522 54.548 53.050 -0.040 0.000 0.876 33 N CB -0.047 38.419 38.487 -0.035 0.000 0.972 33 N HN 0.460 nan 8.380 nan 0.000 0.434 34 T N -5.214 109.357 114.554 0.028 0.000 2.940 34 T HA 0.735 5.085 4.350 0.000 0.000 0.288 34 T C 0.984 175.776 174.700 0.153 0.000 1.045 34 T CA -0.550 61.591 62.100 0.068 0.000 1.018 34 T CB 1.663 70.567 68.868 0.059 0.000 1.151 34 T HN 0.077 nan 8.240 nan 0.000 0.529 35 A N 0.410 123.314 122.820 0.140 0.000 2.121 35 A HA 0.109 4.429 4.320 0.000 0.000 0.218 35 A C 1.605 179.315 177.584 0.209 0.000 1.154 35 A CA 0.764 52.903 52.037 0.169 0.000 0.679 35 A CB -0.629 18.419 19.000 0.080 0.000 0.795 35 A HN 0.681 nan 8.150 nan 0.000 0.458 36 R N 1.543 122.158 120.500 0.191 0.000 2.608 36 R HA 0.184 4.524 4.340 0.000 0.000 0.277 36 R C -0.596 175.888 176.300 0.307 0.000 1.341 36 R CA -0.104 56.108 56.100 0.186 0.000 1.199 36 R CB -1.243 29.126 30.300 0.115 0.000 1.156 36 R HN 0.644 nan 8.270 nan 0.000 0.558 37 H N 1.846 121.032 119.070 0.194 0.000 2.790 37 H HA 0.133 4.689 4.556 0.000 0.000 0.358 37 H C -0.080 175.392 175.328 0.239 0.000 1.103 37 H CA -0.258 55.916 56.048 0.210 0.000 1.426 37 H CB 1.046 30.987 29.762 0.299 0.000 1.424 37 H HN 0.417 nan 8.280 nan 0.000 0.599 38 E N 2.148 122.450 120.200 0.170 0.000 2.277 38 E HA 0.370 4.720 4.350 0.000 0.000 0.266 38 E C -0.550 175.943 176.600 -0.179 0.000 0.901 38 E CA -0.804 55.613 56.400 0.027 0.000 0.782 38 E CB 2.730 32.423 29.700 -0.013 0.000 1.228 38 E HN 0.336 nan 8.360 nan 0.000 0.424 39 I N 1.558 121.942 120.570 -0.310 0.000 2.498 39 I HA 0.292 4.462 4.170 0.000 0.000 0.290 39 I C -0.342 175.631 176.117 -0.240 0.000 1.032 39 I CA -0.591 60.455 61.300 -0.424 0.000 1.073 39 I CB 1.720 39.200 38.000 -0.866 0.000 1.251 39 I HN 0.354 nan 8.210 nan 0.000 0.426 40 Q N 3.584 123.262 119.800 -0.203 0.000 2.310 40 Q HA 0.387 4.727 4.340 0.000 0.000 0.270 40 Q C -1.335 174.657 176.000 -0.014 0.000 1.025 40 Q CA -0.666 55.079 55.803 -0.097 0.000 0.772 40 Q CB 2.794 31.412 28.738 -0.200 0.000 1.253 40 Q HN 0.381 nan 8.270 nan 0.000 0.450 41 D N 3.655 124.103 120.400 0.081 0.000 2.481 41 D HA 0.492 5.132 4.640 0.000 0.000 0.246 41 D C -1.339 175.026 176.300 0.107 0.000 1.109 41 D CA -0.222 53.896 54.000 0.197 0.000 0.845 41 D CB 0.791 41.897 40.800 0.509 0.000 1.160 41 D HN 0.433 nan 8.370 nan 0.000 0.534 42 L N 2.748 124.016 121.223 0.074 0.000 2.333 42 L HA 0.542 4.882 4.340 0.000 0.000 0.263 42 L C 0.045 176.932 176.870 0.028 0.000 1.014 42 L CA -1.017 53.774 54.840 -0.082 0.000 0.820 42 L CB 2.344 44.335 42.059 -0.112 0.000 1.352 42 L HN 0.290 nan 8.230 nan 0.000 0.421 43 N N 0.719 119.374 118.700 -0.074 0.000 2.573 43 N HA 0.453 5.193 4.740 0.000 0.000 0.262 43 N C -1.662 173.826 175.510 -0.036 0.000 1.029 43 N CA -0.304 52.772 53.050 0.045 0.000 0.882 43 N CB 1.616 40.189 38.487 0.144 0.000 1.204 43 N HN 0.246 nan 8.380 nan 0.000 0.519 44 V N 2.228 122.129 119.914 -0.021 0.000 2.472 44 V HA 0.463 4.583 4.120 0.000 0.000 0.290 44 V C 0.271 176.341 176.094 -0.040 0.000 1.037 44 V CA -0.260 62.024 62.300 -0.027 0.000 0.908 44 V CB 1.632 33.457 31.823 0.003 0.000 0.985 44 V HN 0.526 nan 8.190 nan 0.000 0.454 45 T N 3.044 117.568 114.554 -0.049 0.000 2.848 45 T HA 0.471 4.821 4.350 0.000 0.000 0.285 45 T C -0.475 174.155 174.700 -0.117 0.000 0.995 45 T CA -0.395 61.651 62.100 -0.090 0.000 0.970 45 T CB 1.541 70.344 68.868 -0.107 0.000 0.976 45 T HN 0.696 nan 8.240 nan 0.000 0.441 46 S N 3.239 118.828 115.700 -0.185 0.000 2.605 46 S HA 0.557 5.027 4.470 0.000 0.000 0.308 46 S C -1.217 173.045 174.600 -0.564 0.000 1.113 46 S CA -0.608 57.405 58.200 -0.310 0.000 1.049 46 S CB 0.805 63.962 63.200 -0.070 0.000 1.001 46 S HN 0.673 nan 8.310 nan 0.000 0.480 47 Q N 3.600 122.882 119.800 -0.863 0.000 2.323 47 Q HA 0.541 4.881 4.340 0.000 0.000 0.271 47 Q C -1.244 174.235 176.000 -0.868 0.000 1.048 47 Q CA -0.673 54.671 55.803 -0.764 0.000 0.792 47 Q CB 2.156 30.575 28.738 -0.532 0.000 1.280 47 Q HN 0.649 nan 8.270 nan 0.000 0.441 48 L N 1.861 122.652 121.223 -0.721 0.000 2.344 48 L HA 0.680 5.020 4.340 0.000 0.000 0.272 48 L C -0.226 176.654 176.870 0.016 0.000 1.035 48 L CA -0.852 53.767 54.840 -0.369 0.000 0.807 48 L CB 1.364 43.258 42.059 -0.276 0.000 1.237 48 L HN 0.430 nan 8.230 nan 0.000 0.442 49 R N 0.498 121.117 120.500 0.199 0.000 2.744 49 R HA 0.837 5.177 4.340 0.000 0.000 0.279 49 R C -0.304 176.137 176.300 0.235 0.000 0.977 49 R CA -0.538 55.749 56.100 0.311 0.000 0.906 49 R CB 2.323 32.675 30.300 0.087 0.000 1.197 49 R HN 0.884 nan 8.270 nan 0.000 0.463 50 G N 0.811 109.633 108.800 0.037 0.000 2.455 50 G HA2 -0.053 3.907 3.960 0.000 0.000 0.223 50 G HA3 -0.053 3.907 3.960 0.000 0.000 0.223 50 G C -1.755 172.867 174.900 -0.464 0.000 1.226 50 G CA -0.706 44.227 45.100 -0.278 0.000 0.948 50 G HN 0.519 nan 8.290 nan 0.000 0.478 51 D N 0.315 120.413 120.400 -0.504 0.000 2.441 51 D HA 0.563 5.203 4.640 0.000 0.000 0.221 51 D C -0.160 175.943 176.300 -0.328 0.000 1.156 51 D CA -0.400 53.443 54.000 -0.261 0.000 0.896 51 D CB -0.342 40.445 40.800 -0.023 0.000 1.028 51 D HN 0.219 nan 8.370 nan 0.000 0.509 52 F N 1.918 121.983 119.950 0.192 0.000 2.764 52 F HA 0.188 4.715 4.527 0.000 0.000 0.310 52 F C 1.782 177.680 175.800 0.164 0.000 1.124 52 F CA -0.625 57.484 58.000 0.181 0.000 1.252 52 F CB 0.579 39.713 39.000 0.224 0.000 1.010 52 F HN 0.265 nan 8.300 nan 0.000 0.518 53 E N 2.018 122.322 120.200 0.173 0.000 2.033 53 E HA -0.248 4.102 4.350 0.000 0.000 0.199 53 E C 2.309 178.961 176.600 0.087 0.000 1.011 53 E CA 2.066 58.521 56.400 0.092 0.000 0.815 53 E CB -0.176 29.541 29.700 0.027 0.000 0.755 53 E HN 0.313 nan 8.360 nan 0.000 0.451 54 A N 0.606 123.431 122.820 0.009 0.000 1.933 54 A HA -0.058 4.262 4.320 0.000 0.000 0.218 54 A C 2.430 179.987 177.584 -0.045 0.000 1.175 54 A CA 2.181 54.186 52.037 -0.054 0.000 0.628 54 A CB -1.024 17.878 19.000 -0.162 0.000 0.814 54 A HN 0.420 nan 8.150 nan 0.000 0.444 55 A N -0.717 122.092 122.820 -0.017 0.000 1.902 55 A HA -0.161 4.159 4.320 0.000 0.000 0.217 55 A C 1.971 179.473 177.584 -0.138 0.000 1.181 55 A CA 1.999 53.973 52.037 -0.106 0.000 0.623 55 A CB -0.788 18.124 19.000 -0.146 0.000 0.818 55 A HN 0.667 nan 8.150 nan 0.000 0.443 56 H N -0.519 118.517 119.070 -0.057 0.000 2.372 56 H HA -0.026 4.530 4.556 0.000 0.000 0.301 56 H C 2.542 177.842 175.328 -0.046 0.000 1.065 56 H CA 2.050 58.068 56.048 -0.050 0.000 1.364 56 H CB -0.258 29.492 29.762 -0.021 0.000 1.406 56 H HN 0.639 nan 8.280 nan 0.000 0.521 57 T N -3.001 111.606 114.554 0.088 0.000 3.067 57 T HA 0.285 4.635 4.350 0.000 0.000 0.261 57 T C 1.643 176.338 174.700 -0.009 0.000 1.110 57 T CA 0.649 62.766 62.100 0.030 0.000 1.113 57 T CB 0.227 69.106 68.868 0.019 0.000 0.917 57 T HN 0.320 nan 8.240 nan 0.000 0.499 58 A N -0.158 122.644 122.820 -0.029 0.000 2.606 58 A HA 0.704 5.024 4.320 0.000 0.000 0.230 58 A C 1.639 179.183 177.584 -0.067 0.000 1.279 58 A CA 0.387 52.396 52.037 -0.048 0.000 1.010 58 A CB -0.156 18.812 19.000 -0.053 0.000 1.271 58 A HN 1.267 nan 8.150 nan 0.000 0.584 59 G N 0.547 109.296 108.800 -0.085 0.000 2.160 59 G HA2 -0.241 3.719 3.960 0.000 0.000 0.251 59 G HA3 -0.241 3.719 3.960 0.000 0.000 0.251 59 G C -0.207 174.624 174.900 -0.114 0.000 1.008 59 G CA 0.416 45.451 45.100 -0.108 0.000 0.724 59 G HN 0.683 nan 8.290 nan 0.000 0.514 60 D N 0.252 120.579 120.400 -0.121 0.000 2.339 60 D HA 0.311 4.952 4.640 0.000 0.000 0.241 60 D C 1.079 177.277 176.300 -0.170 0.000 1.183 60 D CA -0.678 53.238 54.000 -0.140 0.000 0.859 60 D CB 0.108 40.815 40.800 -0.155 0.000 1.067 60 D HN 0.107 nan 8.370 nan 0.000 0.484 61 N N 3.155 121.764 118.700 -0.151 0.000 2.313 61 N HA 0.058 4.798 4.740 0.000 0.000 0.207 61 N C 1.229 176.653 175.510 -0.142 0.000 1.141 61 N CA 0.045 53.005 53.050 -0.150 0.000 0.830 61 N CB 0.714 39.128 38.487 -0.123 0.000 1.008 61 N HN 0.493 nan 8.380 nan 0.000 0.481 62 A N 0.469 123.168 122.820 -0.203 0.000 1.948 62 A HA -0.193 4.127 4.320 0.000 0.000 0.220 62 A C 1.448 178.864 177.584 -0.280 0.000 1.177 62 A CA 1.423 53.329 52.037 -0.218 0.000 0.636 62 A CB -0.428 18.397 19.000 -0.291 0.000 0.815 62 A HN 0.269 nan 8.150 nan 0.000 0.449 63 H N -1.376 117.367 119.070 -0.545 0.000 2.553 63 H HA 0.227 4.783 4.556 0.000 0.000 0.265 63 H C 0.151 175.492 175.328 0.023 0.000 0.964 63 H CA -0.131 55.376 56.048 -0.900 0.000 1.156 63 H CB -0.239 28.997 29.762 -0.876 0.000 1.411 63 H HN 0.171 nan 8.280 nan 0.000 0.558 64 V N 2.649 122.609 119.914 0.075 0.000 2.287 64 V HA 0.016 4.136 4.120 0.000 0.000 0.246 64 V C 0.410 176.572 176.094 0.113 0.000 1.165 64 V CA -0.378 61.924 62.300 0.003 0.000 1.088 64 V CB -0.094 31.588 31.823 -0.235 0.000 1.242 64 V HN -0.037 nan 8.190 nan 0.000 0.497 65 V N 5.174 125.228 119.914 0.233 0.000 2.425 65 V HA 0.195 4.315 4.120 0.000 0.000 0.276 65 V C 1.227 177.397 176.094 0.127 0.000 1.017 65 V CA 0.022 62.372 62.300 0.083 0.000 1.062 65 V CB 0.382 32.092 31.823 -0.188 0.000 0.997 65 V HN 0.922 nan 8.190 nan 0.000 0.476 66 A N 4.658 127.534 122.820 0.094 0.000 2.587 66 A HA 0.169 4.489 4.320 0.000 0.000 0.235 66 A C 1.756 179.375 177.584 0.059 0.000 1.044 66 A CA 0.575 52.660 52.037 0.080 0.000 0.754 66 A CB 0.049 19.083 19.000 0.058 0.000 0.968 66 A HN 1.162 nan 8.150 nan 0.000 0.509 67 T N -0.292 114.295 114.554 0.056 0.000 2.833 67 T HA -0.213 4.137 4.350 0.000 0.000 0.269 67 T C 1.255 175.949 174.700 -0.009 0.000 1.054 67 T CA 2.006 64.091 62.100 -0.024 0.000 1.135 67 T CB -0.454 68.403 68.868 -0.018 0.000 0.869 67 T HN 0.738 nan 8.240 nan 0.000 0.466 68 D N 0.968 121.382 120.400 0.024 0.000 2.144 68 D HA -0.093 4.547 4.640 0.000 0.000 0.199 68 D C 2.159 178.498 176.300 0.064 0.000 0.984 68 D CA 1.540 55.566 54.000 0.043 0.000 0.834 68 D CB -0.389 40.438 40.800 0.045 0.000 0.955 68 D HN 0.407 nan 8.370 nan 0.000 0.465 69 T N -0.288 114.311 114.554 0.074 0.000 2.821 69 T HA -0.136 4.214 4.350 0.000 0.000 0.267 69 T C 1.855 176.638 174.700 0.139 0.000 1.046 69 T CA 0.994 63.163 62.100 0.115 0.000 1.139 69 T CB -0.198 68.759 68.868 0.148 0.000 0.871 69 T HN 0.279 nan 8.240 nan 0.000 0.454 70 Q N 0.611 120.465 119.800 0.090 0.000 2.124 70 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 70 Q C 2.403 178.441 176.000 0.063 0.000 0.977 70 Q CA 1.154 57.015 55.803 0.097 0.000 0.850 70 Q CB -0.144 28.466 28.738 -0.213 0.000 0.901 70 Q HN 0.428 nan 8.270 nan 0.000 0.429 71 K N 0.747 121.159 120.400 0.020 0.000 2.026 71 K HA -0.176 4.144 4.320 0.000 0.000 0.208 71 K C 1.626 178.258 176.600 0.052 0.000 1.048 71 K CA 1.392 57.684 56.287 0.008 0.000 0.929 71 K CB 0.045 32.584 32.500 0.065 0.000 0.713 71 K HN 0.126 nan 8.250 nan 0.000 0.439 72 N N 0.402 119.168 118.700 0.110 0.000 2.149 72 N HA -0.123 4.617 4.740 0.000 0.000 0.188 72 N C 1.662 177.200 175.510 0.046 0.000 1.019 72 N CA 1.798 54.932 53.050 0.139 0.000 0.857 72 N CB -0.725 37.826 38.487 0.107 0.000 0.997 72 N HN 0.270 nan 8.380 nan 0.000 0.426 73 T N 0.827 115.345 114.554 -0.060 0.000 2.746 73 T HA -0.050 4.300 4.350 0.000 0.000 0.267 73 T C 2.178 176.624 174.700 -0.424 0.000 1.039 73 T CA 0.801 62.685 62.100 -0.361 0.000 1.142 73 T CB -0.364 68.246 68.868 -0.430 0.000 0.866 73 T HN -0.023 nan 8.240 nan 0.000 0.444 74 V N 0.457 120.227 119.914 -0.239 0.000 2.255 74 V HA -0.211 3.909 4.120 0.000 0.000 0.247 74 V C 2.185 178.272 176.094 -0.012 0.000 1.051 74 V CA 1.711 63.902 62.300 -0.181 0.000 1.018 74 V CB -0.789 30.873 31.823 -0.268 0.000 0.641 74 V HN 0.474 nan 8.190 nan 0.000 0.445 75 Y N 0.480 120.838 120.300 0.096 0.000 2.242 75 Y HA -0.061 4.489 4.550 0.000 0.000 0.291 75 Y C 2.487 178.465 175.900 0.130 0.000 1.137 75 Y CA 1.007 59.174 58.100 0.111 0.000 1.181 75 Y CB -1.073 37.426 38.460 0.065 0.000 0.989 75 Y HN 0.186 nan 8.280 nan 0.000 0.527 76 A N -0.375 122.588 122.820 0.237 0.000 1.898 76 A HA -0.151 4.170 4.320 0.000 0.000 0.216 76 A C 2.160 179.956 177.584 0.352 0.000 1.181 76 A CA 1.261 53.431 52.037 0.221 0.000 0.620 76 A CB -1.284 17.801 19.000 0.141 0.000 0.819 76 A HN 0.506 nan 8.150 nan 0.000 0.442 77 F N -0.129 119.860 119.950 0.065 0.000 2.234 77 F HA -0.129 4.398 4.527 0.000 0.000 0.299 77 F C 2.802 178.779 175.800 0.295 0.000 1.087 77 F CA 0.306 58.362 58.000 0.093 0.000 1.340 77 F CB -0.022 38.946 39.000 -0.054 0.000 1.031 77 F HN 0.326 nan 8.300 nan 0.000 0.500 78 A N 0.374 123.517 122.820 0.537 0.000 2.019 78 A HA -0.248 4.073 4.320 0.000 0.000 0.219 78 A C 1.961 179.709 177.584 0.274 0.000 1.164 78 A CA 1.581 53.836 52.037 0.363 0.000 0.644 78 A CB -0.651 18.477 19.000 0.215 0.000 0.805 78 A HN 0.278 nan 8.150 nan 0.000 0.449 79 R N 0.825 121.458 120.500 0.222 0.000 2.127 79 R HA -0.135 4.205 4.340 0.000 0.000 0.238 79 R C 0.976 177.328 176.300 0.088 0.000 1.134 79 R CA 2.069 58.246 56.100 0.128 0.000 0.975 79 R CB -0.557 29.810 30.300 0.112 0.000 0.865 79 R HN 0.501 nan 8.270 nan 0.000 0.447 80 D N -0.384 120.081 120.400 0.108 0.000 2.317 80 D HA 0.115 4.755 4.640 0.000 0.000 0.211 80 D C 0.694 177.029 176.300 0.058 0.000 0.966 80 D CA 1.327 55.358 54.000 0.052 0.000 0.876 80 D CB 0.030 40.834 40.800 0.006 0.000 0.927 80 D HN 0.447 nan 8.370 nan 0.000 0.519 81 G N 0.971 109.846 108.800 0.126 0.000 2.730 81 G HA2 -0.007 3.953 3.960 0.000 0.000 0.686 81 G HA3 -0.007 3.953 3.960 0.000 0.000 0.686 81 G C -0.761 174.260 174.900 0.201 0.000 1.343 81 G CA -0.518 44.599 45.100 0.027 0.000 0.826 81 G HN 0.191 nan 8.290 nan 0.000 0.582 82 F N -2.352 117.567 119.950 -0.053 0.000 2.628 82 F HA 0.841 5.368 4.527 0.000 0.000 0.309 82 F C 0.772 176.560 175.800 -0.019 0.000 1.108 82 F CA -0.531 57.464 58.000 -0.008 0.000 0.971 82 F CB 0.881 39.898 39.000 0.028 0.000 1.279 82 F HN 1.201 nan 8.300 nan 0.000 0.441 83 A N 1.082 123.970 122.820 0.112 0.000 1.897 83 A HA 0.321 4.641 4.320 0.000 0.000 0.215 83 A C 0.959 178.603 177.584 0.101 0.000 1.181 83 A CA 1.869 53.938 52.037 0.053 0.000 0.620 83 A CB -0.717 18.334 19.000 0.085 0.000 0.821 83 A HN 1.131 nan 8.150 nan 0.000 0.443 84 T N -6.481 108.204 114.554 0.219 0.000 2.864 84 T HA 0.440 4.790 4.350 0.000 0.000 0.299 84 T C 0.616 175.469 174.700 0.256 0.000 1.166 84 T CA 0.243 62.470 62.100 0.212 0.000 1.007 84 T CB 1.118 70.101 68.868 0.191 0.000 1.219 84 T HN -0.047 nan 8.240 nan 0.000 0.506 85 T N 1.016 115.651 114.554 0.135 0.000 2.720 85 T HA -0.089 4.261 4.350 0.000 0.000 0.268 85 T C 1.627 176.292 174.700 -0.058 0.000 1.037 85 T CA 2.100 64.222 62.100 0.037 0.000 1.144 85 T CB -0.449 68.383 68.868 -0.061 0.000 0.864 85 T HN 0.781 nan 8.240 nan 0.000 0.444 86 E N 0.931 120.993 120.200 -0.232 0.000 2.077 86 E HA -0.136 4.214 4.350 0.000 0.000 0.193 86 E C 2.173 178.594 176.600 -0.298 0.000 0.989 86 E CA 1.106 57.226 56.400 -0.468 0.000 0.800 86 E CB -0.175 28.736 29.700 -1.315 0.000 0.746 86 E HN 0.628 nan 8.360 nan 0.000 0.452 87 E N -0.330 119.790 120.200 -0.133 0.000 2.110 87 E HA -0.217 4.133 4.350 0.000 0.000 0.193 87 E C 1.775 178.389 176.600 0.023 0.000 0.988 87 E CA 0.806 57.212 56.400 0.010 0.000 0.804 87 E CB -0.155 29.623 29.700 0.131 0.000 0.745 87 E HN 0.266 nan 8.360 nan 0.000 0.458 88 F N 1.406 121.271 119.950 -0.142 0.000 2.102 88 F HA -0.125 4.402 4.527 0.000 0.000 0.298 88 F C 1.904 177.564 175.800 -0.234 0.000 1.105 88 F CA 1.340 59.176 58.000 -0.273 0.000 1.239 88 F CB -0.275 38.316 39.000 -0.681 0.000 0.991 88 F HN 0.007 nan 8.300 nan 0.000 0.474 89 L N -0.494 120.594 121.223 -0.225 0.000 2.083 89 L HA -0.232 4.108 4.340 0.000 0.000 0.209 89 L C 2.504 179.180 176.870 -0.323 0.000 1.083 89 L CA 1.013 55.686 54.840 -0.279 0.000 0.752 89 L CB -0.827 41.160 42.059 -0.119 0.000 0.899 89 L HN 0.203 nan 8.230 nan 0.000 0.433 90 L N -0.437 120.645 121.223 -0.234 0.000 2.046 90 L HA -0.225 4.115 4.340 0.000 0.000 0.208 90 L C 2.886 179.601 176.870 -0.259 0.000 1.077 90 L CA 1.255 55.970 54.840 -0.209 0.000 0.747 90 L CB -0.478 41.512 42.059 -0.115 0.000 0.896 90 L HN 0.261 nan 8.230 nan 0.000 0.432 91 R N 0.450 120.799 120.500 -0.253 0.000 2.081 91 R HA -0.153 4.187 4.340 0.000 0.000 0.235 91 R C 2.337 178.499 176.300 -0.229 0.000 1.131 91 R CA 1.281 57.234 56.100 -0.244 0.000 0.960 91 R CB -0.179 29.960 30.300 -0.269 0.000 0.856 91 R HN 0.306 nan 8.270 nan 0.000 0.436 92 L N -0.399 120.598 121.223 -0.377 0.000 2.046 92 L HA -0.098 4.242 4.340 0.000 0.000 0.208 92 L C 2.593 179.025 176.870 -0.730 0.000 1.077 92 L CA 1.494 56.052 54.840 -0.470 0.000 0.747 92 L CB -0.777 40.917 42.059 -0.608 0.000 0.896 92 L HN 0.443 nan 8.230 nan 0.000 0.432 93 G N 0.008 108.122 108.800 -1.143 0.000 2.421 93 G HA2 -0.235 3.725 3.960 0.000 0.000 0.216 93 G HA3 -0.235 3.725 3.960 0.000 0.000 0.216 93 G C 1.671 176.189 174.900 -0.637 0.000 1.171 93 G CA 0.552 44.698 45.100 -1.590 0.000 0.775 93 G HN 0.302 nan 8.290 nan 0.000 0.543 94 K N -0.441 119.736 120.400 -0.373 0.000 2.097 94 K HA -0.105 4.215 4.320 0.000 0.000 0.206 94 K C 2.209 178.714 176.600 -0.158 0.000 1.049 94 K CA 1.266 57.435 56.287 -0.198 0.000 0.933 94 K CB -0.258 32.150 32.500 -0.153 0.000 0.717 94 K HN 0.494 nan 8.250 nan 0.000 0.442 95 H N 0.352 119.264 119.070 -0.263 0.000 2.293 95 H HA -0.129 4.428 4.556 0.000 0.000 0.300 95 H C 1.667 176.839 175.328 -0.259 0.000 1.082 95 H CA 1.898 57.782 56.048 -0.274 0.000 1.308 95 H CB -0.212 29.365 29.762 -0.308 0.000 1.375 95 H HN 0.062 nan 8.280 nan 0.000 0.495 96 F N 0.459 120.300 119.950 -0.182 0.000 2.146 96 F HA -0.122 4.405 4.527 0.000 0.000 0.298 96 F C 2.931 178.752 175.800 0.035 0.000 1.096 96 F CA 1.698 59.694 58.000 -0.006 0.000 1.275 96 F CB -1.030 38.102 39.000 0.220 0.000 1.008 96 F HN 0.407 nan 8.300 nan 0.000 0.480 97 T N -2.260 112.385 114.554 0.151 0.000 2.777 97 T HA -0.147 4.203 4.350 0.000 0.000 0.266 97 T C 1.693 176.361 174.700 -0.053 0.000 1.040 97 T CA 1.498 63.647 62.100 0.082 0.000 1.141 97 T CB -0.507 68.409 68.868 0.080 0.000 0.868 97 T HN 0.320 nan 8.240 nan 0.000 0.444 98 E N 0.955 121.080 120.200 -0.124 0.000 2.230 98 E HA 0.138 4.488 4.350 0.000 0.000 0.192 98 E C 2.378 178.798 176.600 -0.300 0.000 0.987 98 E CA 0.462 56.756 56.400 -0.177 0.000 0.841 98 E CB -0.278 29.330 29.700 -0.154 0.000 0.783 98 E HN 0.679 nan 8.360 nan 0.000 0.481 99 G N 0.198 108.723 108.800 -0.458 0.000 2.712 99 G HA2 -0.034 3.926 3.960 0.000 0.000 0.212 99 G HA3 -0.034 3.926 3.960 0.000 0.000 0.212 99 G C 0.087 174.256 174.900 -1.219 0.000 1.142 99 G CA 0.096 44.696 45.100 -0.834 0.000 0.789 99 G HN 0.006 nan 8.290 nan 0.000 0.535 100 F N 0.142 119.826 119.950 -0.443 0.000 2.562 100 F HA 0.352 4.879 4.527 0.000 0.000 0.319 100 F C 0.236 175.593 175.800 -0.738 0.000 1.154 100 F CA -1.338 56.184 58.000 -0.796 0.000 0.931 100 F CB 1.864 40.232 39.000 -1.052 0.000 1.198 100 F HN -0.155 nan 8.300 nan 0.000 0.444 101 D N 1.821 121.932 120.400 -0.481 0.000 2.149 101 D HA -0.194 4.446 4.640 0.000 0.000 0.198 101 D C 1.794 177.991 176.300 -0.173 0.000 0.990 101 D CA 1.757 55.625 54.000 -0.220 0.000 0.839 101 D CB -0.088 40.687 40.800 -0.041 0.000 0.948 101 D HN 0.780 nan 8.370 nan 0.000 0.460 102 W N 0.777 121.999 121.300 -0.130 0.000 3.180 102 W HA 0.250 4.911 4.660 0.000 0.000 0.254 102 W C 0.007 176.376 176.519 -0.251 0.000 1.318 102 W CA -0.311 56.859 57.345 -0.291 0.000 1.608 102 W CB -0.411 28.616 29.460 -0.722 0.000 1.124 102 W HN -0.356 nan 8.180 nan 0.000 0.694 103 V N 3.272 122.958 119.914 -0.381 0.000 2.318 103 V HA 0.148 4.268 4.120 0.000 0.000 0.271 103 V C 1.187 177.261 176.094 -0.034 0.000 1.030 103 V CA 0.424 62.653 62.300 -0.119 0.000 0.844 103 V CB 0.714 32.526 31.823 -0.018 0.000 1.015 103 V HN 0.306 nan 8.190 nan 0.000 0.460 104 T N 0.690 115.242 114.554 -0.002 0.000 3.040 104 T HA 0.509 4.859 4.350 0.000 0.000 0.250 104 T C 0.737 175.483 174.700 0.077 0.000 1.058 104 T CA 0.483 62.595 62.100 0.021 0.000 0.988 104 T CB 0.586 69.454 68.868 -0.001 0.000 0.993 104 T HN 0.924 nan 8.240 nan 0.000 0.519 105 G N -1.169 107.709 108.800 0.130 0.000 2.428 105 G HA2 0.614 4.574 3.960 0.000 0.000 0.305 105 G HA3 0.614 4.574 3.960 0.000 0.000 0.305 105 G C -0.587 174.411 174.900 0.163 0.000 1.260 105 G CA -0.145 45.065 45.100 0.183 0.000 0.853 105 G HN 0.930 nan 8.290 nan 0.000 0.480 106 G N -1.332 107.454 108.800 -0.024 0.000 2.327 106 G HA2 0.590 4.550 3.960 0.000 0.000 0.291 106 G HA3 0.590 4.550 3.960 0.000 0.000 0.291 106 G C -1.783 172.659 174.900 -0.763 0.000 1.290 106 G CA -0.156 44.578 45.100 -0.609 0.000 0.857 106 G HN 0.830 nan 8.290 nan 0.000 0.520 107 R N -0.201 119.584 120.500 -1.193 0.000 2.515 107 R HA 0.463 4.803 4.340 0.000 0.000 0.291 107 R C -1.738 174.033 176.300 -0.882 0.000 1.046 107 R CA -0.775 54.914 56.100 -0.685 0.000 0.914 107 R CB 1.173 31.232 30.300 -0.402 0.000 1.191 107 R HN 0.537 nan 8.270 nan 0.000 0.435 108 W N 3.712 124.940 121.300 -0.120 0.000 2.538 108 W HA 0.652 5.312 4.660 0.000 0.000 0.322 108 W C -0.611 175.825 176.519 -0.138 0.000 1.028 108 W CA -0.744 56.521 57.345 -0.134 0.000 1.228 108 W CB 2.151 31.536 29.460 -0.124 0.000 1.356 108 W HN 0.624 nan 8.180 nan 0.000 0.452 109 A N 2.148 124.970 122.820 0.003 0.000 2.479 109 A HA 1.033 5.353 4.320 0.000 0.000 0.296 109 A C -1.321 176.229 177.584 -0.057 0.000 1.121 109 A CA -0.624 51.384 52.037 -0.049 0.000 0.743 109 A CB 1.934 20.879 19.000 -0.091 0.000 1.323 109 A HN 0.770 nan 8.150 nan 0.000 0.415 110 A N 0.081 122.843 122.820 -0.097 0.000 2.604 110 A HA 0.685 5.005 4.320 0.000 0.000 0.295 110 A C -1.294 176.165 177.584 -0.209 0.000 1.067 110 A CA -0.449 51.510 52.037 -0.131 0.000 0.683 110 A CB 1.126 20.060 19.000 -0.109 0.000 1.281 110 A HN 0.779 nan 8.150 nan 0.000 0.407 111 Q N 0.560 120.175 119.800 -0.308 0.000 2.312 111 Q HA 0.536 4.876 4.340 0.000 0.000 0.263 111 Q C -0.815 174.702 176.000 -0.805 0.000 0.995 111 Q CA -0.460 55.042 55.803 -0.501 0.000 0.853 111 Q CB 2.364 30.801 28.738 -0.502 0.000 1.300 111 Q HN 0.706 nan 8.270 nan 0.000 0.448 112 Q N 2.734 122.047 119.800 -0.813 0.000 2.322 112 Q HA 0.441 4.781 4.340 0.000 0.000 0.265 112 Q C -1.584 173.771 176.000 -1.075 0.000 0.985 112 Q CA -0.441 54.859 55.803 -0.838 0.000 0.849 112 Q CB 0.935 29.301 28.738 -0.619 0.000 1.274 112 Q HN 0.511 nan 8.270 nan 0.000 0.449 113 F N 3.171 122.859 119.950 -0.436 0.000 2.436 113 F HA 0.465 4.992 4.527 0.000 0.000 0.340 113 F C -0.447 175.089 175.800 -0.440 0.000 1.113 113 F CA -0.889 56.855 58.000 -0.425 0.000 1.022 113 F CB 0.978 39.867 39.000 -0.185 0.000 1.128 113 F HN 0.435 nan 8.300 nan 0.000 0.466 114 F N 1.063 121.071 119.950 0.096 0.000 2.385 114 F HA 0.421 4.948 4.527 0.000 0.000 0.336 114 F C -0.659 175.092 175.800 -0.082 0.000 1.100 114 F CA -0.798 57.244 58.000 0.071 0.000 1.116 114 F CB 0.932 39.973 39.000 0.068 0.000 1.166 114 F HN 0.367 nan 8.300 nan 0.000 0.511 115 W N 1.777 123.238 121.300 0.269 0.000 2.819 115 W HA 0.438 5.098 4.660 0.000 0.000 0.337 115 W C -0.984 175.675 176.519 0.233 0.000 1.077 115 W CA -0.560 56.900 57.345 0.193 0.000 1.226 115 W CB 1.442 30.939 29.460 0.061 0.000 1.419 115 W HN 0.295 nan 8.180 nan 0.000 0.502 116 D N 1.470 122.148 120.400 0.463 0.000 2.340 116 D HA 0.397 5.037 4.640 0.000 0.000 0.240 116 D C -0.138 176.411 176.300 0.415 0.000 1.001 116 D CA -0.885 53.328 54.000 0.354 0.000 0.888 116 D CB 1.653 42.576 40.800 0.206 0.000 1.310 116 D HN 0.138 nan 8.370 nan 0.000 0.474 117 R N 0.618 121.297 120.500 0.298 0.000 2.582 117 R HA 0.314 4.654 4.340 0.000 0.000 0.271 117 R C 0.110 176.436 176.300 0.043 0.000 1.078 117 R CA -0.552 55.607 56.100 0.098 0.000 1.127 117 R CB 0.887 31.196 30.300 0.014 0.000 1.038 117 R HN 0.318 nan 8.270 nan 0.000 0.500 118 I N 3.003 123.541 120.570 -0.053 0.000 2.322 118 I HA 0.009 4.180 4.170 0.000 0.000 0.292 118 I C 0.217 176.330 176.117 -0.007 0.000 1.060 118 I CA 0.028 61.318 61.300 -0.016 0.000 1.309 118 I CB -0.182 37.785 38.000 -0.055 0.000 1.415 118 I HN 0.792 nan 8.210 nan 0.000 0.492 119 N N 4.536 123.240 118.700 0.007 0.000 2.716 119 N HA -0.264 4.477 4.740 0.000 0.000 0.250 119 N C 0.119 175.620 175.510 -0.015 0.000 1.033 119 N CA 0.851 53.901 53.050 0.000 0.000 0.727 119 N CB -0.816 37.670 38.487 -0.002 0.000 0.950 119 N HN 0.765 nan 8.380 nan 0.000 0.541 120 D N -1.477 118.916 120.400 -0.011 0.000 2.945 120 D HA -0.261 4.379 4.640 0.000 0.000 0.225 120 D C -0.128 176.131 176.300 -0.068 0.000 1.158 120 D CA 1.036 55.021 54.000 -0.025 0.000 0.805 120 D CB -0.819 39.966 40.800 -0.024 0.000 1.098 120 D HN 0.603 nan 8.370 nan 0.000 0.426 121 H N 0.386 119.334 119.070 -0.203 0.000 2.790 121 H HA 0.059 4.615 4.556 0.000 0.000 0.358 121 H C 0.959 176.068 175.328 -0.365 0.000 1.103 121 H CA 0.816 56.683 56.048 -0.303 0.000 1.426 121 H CB 0.968 30.498 29.762 -0.387 0.000 1.424 121 H HN 0.070 nan 8.280 nan 0.000 0.599 122 D N 1.210 121.497 120.400 -0.188 0.000 2.178 122 D HA -0.136 4.504 4.640 0.000 0.000 0.201 122 D C 0.974 177.264 176.300 -0.016 0.000 0.980 122 D CA 1.475 55.438 54.000 -0.062 0.000 0.842 122 D CB 0.077 40.842 40.800 -0.057 0.000 0.948 122 D HN 0.735 nan 8.370 nan 0.000 0.472 123 H N -2.514 116.545 119.070 -0.020 0.000 3.064 123 H HA 0.684 5.240 4.556 0.000 0.000 0.232 123 H C -0.947 174.036 175.328 -0.575 0.000 1.308 123 H CA -0.525 55.347 56.048 -0.294 0.000 1.010 123 H CB -0.290 29.270 29.762 -0.337 0.000 2.408 123 H HN -0.058 nan 8.280 nan 0.000 0.599 124 A N 1.335 123.458 122.820 -1.162 0.000 2.359 124 A HA 0.643 4.963 4.320 0.000 0.000 0.303 124 A C -1.670 175.394 177.584 -0.867 0.000 1.066 124 A CA -0.494 51.035 52.037 -0.848 0.000 0.730 124 A CB 1.234 19.641 19.000 -0.990 0.000 1.211 124 A HN 0.205 nan 8.150 nan 0.000 0.439 125 F N 0.658 120.617 119.950 0.015 0.000 2.629 125 F HA 0.781 5.308 4.527 0.000 0.000 0.316 125 F C 0.580 176.592 175.800 0.354 0.000 1.081 125 F CA -0.629 57.486 58.000 0.192 0.000 0.954 125 F CB 2.316 41.457 39.000 0.236 0.000 1.337 125 F HN 0.582 nan 8.300 nan 0.000 0.474 126 S N 0.629 116.685 115.700 0.593 0.000 2.536 126 S HA 0.622 5.092 4.470 0.000 0.000 0.287 126 S C -0.975 173.737 174.600 0.187 0.000 1.101 126 S CA -1.092 57.332 58.200 0.374 0.000 0.950 126 S CB 2.142 65.447 63.200 0.174 0.000 1.056 126 S HN 0.599 nan 8.310 nan 0.000 0.481 127 R N 1.780 122.099 120.500 -0.303 0.000 2.491 127 R HA 0.229 4.569 4.340 0.000 0.000 0.283 127 R C -0.522 175.609 176.300 -0.282 0.000 1.072 127 R CA -0.213 55.448 56.100 -0.730 0.000 1.048 127 R CB 0.384 30.061 30.300 -1.039 0.000 0.983 127 R HN 0.778 nan 8.270 nan 0.000 0.450 128 N N 2.897 121.486 118.700 -0.185 0.000 2.527 128 N HA 0.060 4.800 4.740 0.000 0.000 0.236 128 N C -0.329 175.172 175.510 -0.015 0.000 0.999 128 N CA -0.046 52.991 53.050 -0.023 0.000 0.935 128 N CB 0.708 39.246 38.487 0.086 0.000 1.132 128 N HN 0.403 nan 8.380 nan 0.000 0.511 129 K N 1.227 121.600 120.400 -0.045 0.000 2.417 129 K HA 0.156 4.476 4.320 0.000 0.000 0.196 129 K C 0.748 177.363 176.600 0.025 0.000 1.023 129 K CA -0.022 56.247 56.287 -0.030 0.000 1.122 129 K CB 0.419 32.871 32.500 -0.080 0.000 0.850 129 K HN 0.337 nan 8.250 nan 0.000 0.521 130 S N 1.556 117.285 115.700 0.048 0.000 2.555 130 S HA -0.077 4.394 4.470 0.000 0.000 0.230 130 S C 0.211 174.860 174.600 0.080 0.000 0.978 130 S CA 0.548 58.775 58.200 0.045 0.000 0.934 130 S CB -0.240 62.976 63.200 0.027 0.000 0.766 130 S HN 0.514 nan 8.310 nan 0.000 0.533 131 E N -1.083 119.212 120.200 0.158 0.000 2.388 131 E HA 0.476 4.827 4.350 0.000 0.000 0.281 131 E C -1.916 174.869 176.600 0.308 0.000 1.046 131 E CA -0.888 55.641 56.400 0.214 0.000 0.825 131 E CB 1.147 30.992 29.700 0.242 0.000 1.243 131 E HN -0.111 nan 8.360 nan 0.000 0.438 132 V N 1.533 121.596 119.914 0.249 0.000 2.540 132 V HA 0.523 4.643 4.120 0.000 0.000 0.302 132 V C -0.171 176.009 176.094 0.144 0.000 1.035 132 V CA -0.799 61.596 62.300 0.158 0.000 0.873 132 V CB 1.680 33.578 31.823 0.125 0.000 0.992 132 V HN 0.691 nan 8.190 nan 0.000 0.428 133 R N 2.590 123.073 120.500 -0.029 0.000 2.428 133 R HA 0.719 5.059 4.340 0.000 0.000 0.294 133 R C -0.208 175.983 176.300 -0.181 0.000 1.000 133 R CA -0.112 55.965 56.100 -0.038 0.000 0.960 133 R CB 1.541 31.662 30.300 -0.299 0.000 1.076 133 R HN 0.923 nan 8.270 nan 0.000 0.475 134 T N 0.071 114.555 114.554 -0.117 0.000 2.916 134 T HA 0.853 5.203 4.350 0.000 0.000 0.292 134 T C -0.955 173.631 174.700 -0.191 0.000 1.064 134 T CA -0.841 61.158 62.100 -0.169 0.000 1.011 134 T CB 2.009 70.798 68.868 -0.132 0.000 1.152 134 T HN 0.688 nan 8.240 nan 0.000 0.510 135 A N 0.893 123.603 122.820 -0.185 0.000 2.540 135 A HA 0.708 5.029 4.320 0.000 0.000 0.297 135 A C -1.404 176.087 177.584 -0.155 0.000 1.056 135 A CA -0.764 51.163 52.037 -0.183 0.000 0.700 135 A CB 1.654 20.550 19.000 -0.173 0.000 1.280 135 A HN 1.101 nan 8.150 nan 0.000 0.398 136 V N 2.182 121.999 119.914 -0.162 0.000 2.686 136 V HA 0.642 4.762 4.120 0.000 0.000 0.306 136 V C -1.040 174.993 176.094 -0.102 0.000 1.065 136 V CA -0.474 61.749 62.300 -0.129 0.000 0.894 136 V CB 1.602 33.324 31.823 -0.168 0.000 1.004 136 V HN 1.040 nan 8.190 nan 0.000 0.424 137 L N 3.590 124.808 121.223 -0.009 0.000 2.341 137 L HA 0.779 5.119 4.340 0.000 0.000 0.278 137 L C -0.492 176.455 176.870 0.129 0.000 1.005 137 L CA 0.086 54.959 54.840 0.055 0.000 0.818 137 L CB 1.730 43.852 42.059 0.106 0.000 1.259 137 L HN 0.844 nan 8.230 nan 0.000 0.418 138 E N 4.786 125.036 120.200 0.082 0.000 2.234 138 E HA 0.571 4.922 4.350 0.000 0.000 0.266 138 E C -1.576 175.118 176.600 0.157 0.000 0.877 138 E CA -0.577 55.877 56.400 0.091 0.000 0.758 138 E CB 1.532 31.230 29.700 -0.003 0.000 1.170 138 E HN 0.716 nan 8.360 nan 0.000 0.415 139 I N 2.823 123.532 120.570 0.233 0.000 2.433 139 I HA 0.283 4.453 4.170 0.000 0.000 0.292 139 I C -0.491 175.709 176.117 0.139 0.000 1.001 139 I CA -0.676 60.749 61.300 0.208 0.000 1.119 139 I CB 2.103 40.282 38.000 0.298 0.000 1.289 139 I HN 0.337 nan 8.210 nan 0.000 0.438 140 S N 4.574 120.330 115.700 0.092 0.000 2.524 140 S HA 0.647 5.117 4.470 0.000 0.000 0.227 140 S C 0.217 174.844 174.600 0.045 0.000 1.304 140 S CA 0.291 58.525 58.200 0.057 0.000 1.185 140 S CB 0.368 63.587 63.200 0.032 0.000 1.104 140 S HN 1.141 nan 8.310 nan 0.000 0.475 141 G N 3.875 112.702 108.800 0.045 0.000 2.565 141 G HA2 -0.343 3.617 3.960 0.000 0.000 0.295 141 G HA3 -0.343 3.617 3.960 0.000 0.000 0.295 141 G C 1.079 175.997 174.900 0.030 0.000 1.165 141 G CA 0.787 45.904 45.100 0.029 0.000 0.977 141 G HN 1.749 nan 8.290 nan 0.000 0.546 142 S N 0.878 116.591 115.700 0.023 0.000 2.593 142 S HA 0.333 4.803 4.470 0.000 0.000 0.217 142 S C 0.591 175.211 174.600 0.033 0.000 0.966 142 S CA 1.161 59.374 58.200 0.022 0.000 0.914 142 S CB 0.154 63.363 63.200 0.014 0.000 0.776 142 S HN 0.733 nan 8.310 nan 0.000 0.523 143 E N 1.370 121.595 120.200 0.042 0.000 2.249 143 E HA 0.429 4.779 4.350 0.000 0.000 0.280 143 E C -0.694 175.953 176.600 0.078 0.000 1.016 143 E CA -0.297 56.139 56.400 0.059 0.000 0.830 143 E CB 0.795 30.526 29.700 0.052 0.000 1.081 143 E HN 0.418 nan 8.360 nan 0.000 0.395 144 Q N 0.780 120.632 119.800 0.087 0.000 2.375 144 Q HA 0.693 5.033 4.340 0.000 0.000 0.271 144 Q C -1.432 174.625 176.000 0.095 0.000 1.074 144 Q CA -0.856 55.001 55.803 0.089 0.000 0.808 144 Q CB 2.465 31.242 28.738 0.065 0.000 1.327 144 Q HN 0.596 nan 8.270 nan 0.000 0.441 145 A N 2.731 125.592 122.820 0.069 0.000 2.455 145 A HA 0.776 5.096 4.320 0.000 0.000 0.300 145 A C -1.332 176.217 177.584 -0.057 0.000 1.040 145 A CA -0.494 51.532 52.037 -0.018 0.000 0.697 145 A CB 1.076 20.009 19.000 -0.112 0.000 1.265 145 A HN 0.703 nan 8.150 nan 0.000 0.407 146 I N 2.033 122.582 120.570 -0.035 0.000 2.465 146 I HA 0.485 4.656 4.170 0.000 0.000 0.291 146 I C -0.968 175.089 176.117 -0.101 0.000 1.014 146 I CA -0.971 60.323 61.300 -0.011 0.000 1.093 146 I CB 2.197 40.292 38.000 0.159 0.000 1.267 146 I HN 0.331 nan 8.210 nan 0.000 0.431 147 V N 5.448 125.213 119.914 -0.249 0.000 2.444 147 V HA 0.682 4.802 4.120 0.000 0.000 0.294 147 V C 0.143 175.975 176.094 -0.436 0.000 1.022 147 V CA -0.413 61.634 62.300 -0.421 0.000 0.850 147 V CB 1.617 33.102 31.823 -0.564 0.000 0.992 147 V HN 0.838 nan 8.190 nan 0.000 0.426 148 A N 3.666 126.041 122.820 -0.743 0.000 2.299 148 A HA 1.041 5.361 4.320 0.000 0.000 0.332 148 A C 0.243 177.015 177.584 -1.352 0.000 1.131 148 A CA 0.057 51.622 52.037 -0.786 0.000 0.844 148 A CB 1.751 20.484 19.000 -0.444 0.000 1.251 148 A HN 1.259 nan 8.150 nan 0.000 0.486 149 G N -1.100 107.171 108.800 -0.882 0.000 2.600 149 G HA2 0.558 4.518 3.960 0.000 0.000 0.293 149 G HA3 0.558 4.518 3.960 0.000 0.000 0.293 149 G C -1.723 173.163 174.900 -0.023 0.000 1.408 149 G CA -0.256 44.435 45.100 -0.682 0.000 0.782 149 G HN 1.181 nan 8.290 nan 0.000 0.482 150 I N -0.007 120.667 120.570 0.174 0.000 2.722 150 I HA 0.679 4.850 4.170 0.000 0.000 0.295 150 I C -1.013 175.204 176.117 0.166 0.000 1.161 150 I CA -0.786 60.696 61.300 0.302 0.000 1.032 150 I CB 2.193 40.418 38.000 0.375 0.000 1.244 150 I HN 0.878 nan 8.210 nan 0.000 0.421 151 E N 4.415 124.700 120.200 0.141 0.000 2.449 151 E HA 0.562 4.912 4.350 0.000 0.000 0.278 151 E C 0.142 176.785 176.600 0.072 0.000 0.992 151 E CA -0.582 55.865 56.400 0.078 0.000 0.807 151 E CB 1.731 31.462 29.700 0.051 0.000 1.350 151 E HN 0.920 nan 8.360 nan 0.000 0.462 152 G N 0.275 109.091 108.800 0.028 0.000 2.155 152 G HA2 -0.277 3.683 3.960 0.000 0.000 0.257 152 G HA3 -0.277 3.683 3.960 0.000 0.000 0.257 152 G C -0.228 174.674 174.900 0.004 0.000 0.983 152 G CA 0.529 45.637 45.100 0.014 0.000 0.676 152 G HN 0.420 nan 8.290 nan 0.000 0.528 153 L N 2.623 123.842 121.223 -0.006 0.000 2.282 153 L HA 0.634 4.975 4.340 0.000 0.000 0.287 153 L C 0.472 177.280 176.870 -0.103 0.000 1.075 153 L CA -0.223 54.596 54.840 -0.034 0.000 0.839 153 L CB 0.572 42.617 42.059 -0.024 0.000 1.219 153 L HN 0.075 nan 8.230 nan 0.000 0.434 154 T N 5.138 119.630 114.554 -0.102 0.000 2.780 154 T HA 0.582 4.932 4.350 0.000 0.000 0.294 154 T C -0.201 174.391 174.700 -0.180 0.000 0.949 154 T CA -0.219 61.797 62.100 -0.141 0.000 1.074 154 T CB 0.963 69.772 68.868 -0.098 0.000 0.910 154 T HN 0.518 nan 8.240 nan 0.000 0.501 155 V N 2.280 122.021 119.914 -0.288 0.000 3.040 155 V HA 0.917 5.037 4.120 0.000 0.000 0.312 155 V C -1.014 174.946 176.094 -0.224 0.000 1.115 155 V CA -1.186 60.914 62.300 -0.334 0.000 0.998 155 V CB 2.062 33.450 31.823 -0.726 0.000 1.042 155 V HN 0.843 nan 8.190 nan 0.000 0.433 156 L N 1.414 122.638 121.223 0.002 0.000 2.505 156 L HA 0.663 5.004 4.340 0.000 0.000 0.259 156 L C -1.165 175.788 176.870 0.139 0.000 0.952 156 L CA -0.532 54.345 54.840 0.060 0.000 0.840 156 L CB 2.239 44.219 42.059 -0.131 0.000 1.358 156 L HN 0.822 nan 8.230 nan 0.000 0.409 157 K N 2.275 122.711 120.400 0.060 0.000 2.358 157 K HA 0.312 4.632 4.320 0.000 0.000 0.260 157 K C 0.531 177.055 176.600 -0.125 0.000 0.956 157 K CA -0.194 56.056 56.287 -0.062 0.000 0.834 157 K CB 1.999 34.373 32.500 -0.209 0.000 1.102 157 K HN 0.760 nan 8.250 nan 0.000 0.431 158 S N 0.481 116.118 115.700 -0.105 0.000 2.522 158 S HA -0.037 4.433 4.470 0.000 0.000 0.227 158 S C 0.950 175.508 174.600 -0.071 0.000 0.986 158 S CA 0.432 58.559 58.200 -0.123 0.000 0.929 158 S CB 0.130 63.291 63.200 -0.065 0.000 0.769 158 S HN 0.664 nan 8.310 nan 0.000 0.529 159 T N -1.250 113.272 114.554 -0.053 0.000 2.693 159 T HA 0.508 4.858 4.350 0.000 0.000 0.304 159 T C -0.024 174.656 174.700 -0.034 0.000 1.471 159 T CA 0.302 62.394 62.100 -0.013 0.000 0.993 159 T CB 0.847 69.734 68.868 0.032 0.000 1.554 159 T HN 1.097 nan 8.240 nan 0.000 0.496 160 G N 0.967 109.773 108.800 0.010 0.000 2.171 160 G HA2 -0.025 3.935 3.960 0.000 0.000 0.238 160 G HA3 -0.025 3.935 3.960 0.000 0.000 0.238 160 G C -0.026 174.738 174.900 -0.227 0.000 1.039 160 G CA 0.714 45.817 45.100 0.007 0.000 0.759 160 G HN 1.186 nan 8.290 nan 0.000 0.501 161 S N -0.649 114.939 115.700 -0.186 0.000 2.619 161 S HA 0.684 5.154 4.470 0.000 0.000 0.280 161 S C -0.479 174.064 174.600 -0.096 0.000 1.150 161 S CA -0.339 57.739 58.200 -0.204 0.000 0.978 161 S CB 1.496 64.608 63.200 -0.147 0.000 1.041 161 S HN 0.418 nan 8.310 nan 0.000 0.485 162 E N 2.131 122.274 120.200 -0.095 0.000 2.359 162 E HA 0.621 4.971 4.350 0.000 0.000 0.266 162 E C -1.800 174.868 176.600 0.113 0.000 0.920 162 E CA -0.836 55.591 56.400 0.046 0.000 0.788 162 E CB 2.117 31.860 29.700 0.070 0.000 1.279 162 E HN 0.434 nan 8.360 nan 0.000 0.438 163 F N 2.443 122.368 119.950 -0.041 0.000 3.152 163 F HA 0.273 4.800 4.527 0.000 0.000 0.367 163 F C -1.636 174.277 175.800 0.189 0.000 1.272 163 F CA -0.220 57.762 58.000 -0.030 0.000 1.172 163 F CB 0.667 39.674 39.000 0.012 0.000 1.552 163 F HN 0.639 nan 8.300 nan 0.000 0.616 164 H N 1.591 120.567 119.070 -0.158 0.000 2.960 164 H HA 0.714 5.270 4.556 0.000 0.000 0.323 164 H C 0.466 175.625 175.328 -0.282 0.000 1.326 164 H CA -1.374 54.559 56.048 -0.191 0.000 1.124 164 H CB 1.389 31.092 29.762 -0.099 0.000 1.853 164 H HN 0.782 nan 8.280 nan 0.000 0.536 165 G N -0.551 108.126 108.800 -0.204 0.000 2.143 165 G HA2 -0.254 3.706 3.960 0.000 0.000 0.249 165 G HA3 -0.254 3.706 3.960 0.000 0.000 0.249 165 G C -0.072 174.701 174.900 -0.210 0.000 0.981 165 G CA 0.267 45.269 45.100 -0.164 0.000 0.665 165 G HN 0.838 nan 8.290 nan 0.000 0.528 166 F N 0.751 120.552 119.950 -0.248 0.000 2.371 166 F HA 0.753 5.280 4.527 0.000 0.000 0.329 166 F C -0.854 174.901 175.800 -0.074 0.000 1.107 166 F CA -3.147 54.745 58.000 -0.180 0.000 1.137 166 F CB -0.312 38.537 39.000 -0.253 0.000 1.214 166 F HN 0.027 nan 8.300 nan 0.000 0.536 167 P HA 0.192 nan 4.420 nan 0.000 0.269 167 P C -1.251 176.128 177.300 0.133 0.000 1.215 167 P CA -0.367 62.780 63.100 0.078 0.000 0.780 167 P CB 0.749 32.505 31.700 0.093 0.000 0.898 168 R N 1.823 122.352 120.500 0.048 0.000 2.388 168 R HA 0.313 4.653 4.340 0.000 0.000 0.314 168 R C -0.107 176.221 176.300 0.047 0.000 0.959 168 R CA -0.673 55.469 56.100 0.069 0.000 0.851 168 R CB 1.145 31.442 30.300 -0.005 0.000 1.168 168 R HN 0.547 nan 8.270 nan 0.000 0.472 169 D N 1.328 121.771 120.400 0.071 0.000 2.588 169 D HA 0.064 4.704 4.640 0.000 0.000 0.268 169 D C 0.703 176.975 176.300 -0.046 0.000 1.176 169 D CA -0.956 53.055 54.000 0.019 0.000 1.080 169 D CB 0.679 41.517 40.800 0.064 0.000 1.186 169 D HN 0.338 nan 8.370 nan 0.000 0.619 170 K N -1.163 119.121 120.400 -0.192 0.000 2.515 170 K HA -0.132 4.189 4.320 0.000 0.000 0.196 170 K C 0.336 176.727 176.600 -0.350 0.000 1.038 170 K CA 1.021 57.121 56.287 -0.311 0.000 0.967 170 K CB -0.440 31.794 32.500 -0.444 0.000 0.780 170 K HN 0.340 nan 8.250 nan 0.000 0.483 171 Y N 1.343 121.667 120.300 0.040 0.000 2.485 171 Y HA 0.207 4.757 4.550 0.000 0.000 0.260 171 Y C 0.068 176.002 175.900 0.056 0.000 1.173 171 Y CA -0.402 57.722 58.100 0.040 0.000 1.252 171 Y CB 0.566 39.046 38.460 0.034 0.000 1.123 171 Y HN -0.111 nan 8.280 nan 0.000 0.524 172 T N 0.457 115.110 114.554 0.166 0.000 2.743 172 T HA 0.254 4.604 4.350 0.000 0.000 0.293 172 T C 1.127 175.914 174.700 0.145 0.000 0.945 172 T CA 0.149 62.355 62.100 0.178 0.000 1.030 172 T CB 1.082 70.077 68.868 0.211 0.000 0.912 172 T HN 0.407 nan 8.240 nan 0.000 0.483 173 T N 0.509 115.152 114.554 0.149 0.000 2.986 173 T HA 0.225 4.575 4.350 0.000 0.000 0.264 173 T C 0.480 175.270 174.700 0.149 0.000 0.964 173 T CA -0.466 61.705 62.100 0.120 0.000 0.895 173 T CB -0.062 68.858 68.868 0.086 0.000 1.163 173 T HN 0.305 nan 8.240 nan 0.000 0.517 174 L N 3.464 124.807 121.223 0.199 0.000 2.499 174 L HA 0.342 4.682 4.340 0.000 0.000 0.273 174 L C -0.137 176.943 176.870 0.350 0.000 1.195 174 L CA 0.282 55.265 54.840 0.237 0.000 0.882 174 L CB 0.324 42.481 42.059 0.164 0.000 1.133 174 L HN 0.177 nan 8.230 nan 0.000 0.483 175 Q N 4.212 124.178 119.800 0.276 0.000 2.235 175 Q HA 0.265 4.605 4.340 0.000 0.000 0.250 175 Q C -0.446 175.747 176.000 0.321 0.000 0.909 175 Q CA -0.290 55.657 55.803 0.240 0.000 0.910 175 Q CB 1.108 29.938 28.738 0.154 0.000 1.223 175 Q HN 0.631 nan 8.270 nan 0.000 0.432 176 E N 0.708 121.046 120.200 0.231 0.000 2.404 176 E HA 0.208 4.558 4.350 0.000 0.000 0.261 176 E C -0.272 176.464 176.600 0.228 0.000 1.074 176 E CA 0.243 56.790 56.400 0.244 0.000 0.917 176 E CB 0.798 30.525 29.700 0.045 0.000 0.965 176 E HN 0.355 nan 8.360 nan 0.000 0.433 177 T N -0.396 114.329 114.554 0.284 0.000 2.894 177 T HA 0.267 4.617 4.350 0.000 0.000 0.309 177 T C 0.123 174.989 174.700 0.277 0.000 1.208 177 T CA -0.489 61.753 62.100 0.236 0.000 1.016 177 T CB 1.463 70.466 68.868 0.226 0.000 1.192 177 T HN 0.550 nan 8.240 nan 0.000 0.491 178 T N -0.563 114.116 114.554 0.208 0.000 3.040 178 T HA 0.368 4.719 4.350 0.000 0.000 0.266 178 T C -0.223 174.573 174.700 0.160 0.000 1.005 178 T CA -0.231 61.997 62.100 0.214 0.000 0.906 178 T CB 0.147 69.106 68.868 0.152 0.000 1.082 178 T HN 0.468 nan 8.240 nan 0.000 0.531 179 D N 1.418 121.904 120.400 0.143 0.000 2.354 179 D HA 0.307 4.947 4.640 0.000 0.000 0.230 179 D C -0.677 175.702 176.300 0.132 0.000 1.361 179 D CA -0.412 53.661 54.000 0.120 0.000 0.992 179 D CB 1.560 42.431 40.800 0.119 0.000 1.409 179 D HN 0.639 nan 8.370 nan 0.000 0.573 180 R N 2.185 122.742 120.500 0.095 0.000 2.781 180 R HA 0.638 4.978 4.340 0.000 0.000 0.269 180 R C -0.740 175.554 176.300 -0.010 0.000 1.025 180 R CA -0.921 55.238 56.100 0.098 0.000 0.914 180 R CB 1.015 31.375 30.300 0.101 0.000 1.236 180 R HN 0.123 nan 8.270 nan 0.000 0.465 181 I N 1.573 122.087 120.570 -0.093 0.000 2.519 181 I HA 0.195 4.365 4.170 0.000 0.000 0.287 181 I C -0.633 175.367 176.117 -0.194 0.000 1.047 181 I CA -0.896 60.249 61.300 -0.258 0.000 1.381 181 I CB 1.463 39.115 38.000 -0.579 0.000 1.417 181 I HN 0.431 nan 8.210 nan 0.000 0.540 182 L N 7.134 128.253 121.223 -0.173 0.000 2.342 182 L HA 0.714 5.054 4.340 0.000 0.000 0.276 182 L C -0.619 176.241 176.870 -0.017 0.000 0.997 182 L CA -0.067 54.721 54.840 -0.088 0.000 0.838 182 L CB 1.159 43.169 42.059 -0.080 0.000 1.224 182 L HN 0.631 nan 8.230 nan 0.000 0.416 183 A N 3.136 125.907 122.820 -0.082 0.000 2.371 183 A HA 0.896 5.216 4.320 0.000 0.000 0.311 183 A C -0.546 176.980 177.584 -0.097 0.000 1.068 183 A CA -0.272 51.703 52.037 -0.102 0.000 0.744 183 A CB 1.838 20.691 19.000 -0.245 0.000 1.239 183 A HN 0.660 nan 8.150 nan 0.000 0.435 184 T N 0.089 114.549 114.554 -0.157 0.000 2.739 184 T HA 0.517 4.867 4.350 0.000 0.000 0.303 184 T C -2.149 172.420 174.700 -0.218 0.000 1.389 184 T CA -0.560 61.435 62.100 -0.176 0.000 1.001 184 T CB 1.511 70.294 68.868 -0.142 0.000 1.436 184 T HN 0.546 nan 8.240 nan 0.000 0.500 185 D N 1.966 122.257 120.400 -0.182 0.000 2.381 185 D HA 0.409 5.049 4.640 0.000 0.000 0.235 185 D C -0.255 175.963 176.300 -0.137 0.000 1.068 185 D CA -0.155 53.750 54.000 -0.159 0.000 0.832 185 D CB 1.837 42.556 40.800 -0.136 0.000 1.101 185 D HN 0.326 nan 8.370 nan 0.000 0.515 186 V N 2.382 122.210 119.914 -0.144 0.000 2.421 186 V HA 0.102 4.222 4.120 0.000 0.000 0.271 186 V C 0.481 176.560 176.094 -0.025 0.000 1.031 186 V CA 0.288 62.529 62.300 -0.099 0.000 1.032 186 V CB 0.435 32.188 31.823 -0.117 0.000 1.009 186 V HN 0.418 nan 8.190 nan 0.000 0.477 187 S N 4.387 120.083 115.700 -0.006 0.000 2.640 187 S HA 0.800 5.271 4.470 0.000 0.000 0.320 187 S C -0.029 174.607 174.600 0.059 0.000 1.097 187 S CA -0.384 57.833 58.200 0.028 0.000 1.092 187 S CB 1.466 64.672 63.200 0.010 0.000 0.988 187 S HN 0.998 nan 8.310 nan 0.000 0.470 188 A N 3.630 126.521 122.820 0.120 0.000 2.449 188 A HA 0.897 5.217 4.320 0.000 0.000 0.302 188 A C -0.718 176.992 177.584 0.210 0.000 1.048 188 A CA -0.860 51.292 52.037 0.193 0.000 0.708 188 A CB 1.394 20.556 19.000 0.271 0.000 1.274 188 A HN 0.634 nan 8.150 nan 0.000 0.410 189 R N 0.496 121.123 120.500 0.211 0.000 2.574 189 R HA 0.649 4.989 4.340 0.000 0.000 0.288 189 R C -1.781 174.709 176.300 0.317 0.000 1.004 189 R CA -0.195 55.971 56.100 0.110 0.000 0.895 189 R CB 1.463 31.914 30.300 0.250 0.000 1.191 189 R HN 0.852 nan 8.270 nan 0.000 0.444 190 W N 1.696 123.051 121.300 0.093 0.000 2.915 190 W HA 0.619 5.279 4.660 0.000 0.000 0.337 190 W C -0.842 175.591 176.519 -0.142 0.000 1.102 190 W CA -1.258 56.094 57.345 0.013 0.000 1.224 190 W CB 0.919 30.308 29.460 -0.119 0.000 1.416 190 W HN 0.303 nan 8.180 nan 0.000 0.503 191 R N 2.913 123.483 120.500 0.117 0.000 2.294 191 R HA 0.367 4.707 4.340 0.000 0.000 0.319 191 R C -1.139 175.136 176.300 -0.041 0.000 0.984 191 R CA -0.660 55.386 56.100 -0.091 0.000 0.861 191 R CB 0.610 30.899 30.300 -0.018 0.000 1.104 191 R HN 0.651 nan 8.270 nan 0.000 0.451 192 Y N 2.387 122.759 120.300 0.120 0.000 2.304 192 Y HA 0.058 4.608 4.550 0.000 0.000 0.327 192 Y C 1.346 177.300 175.900 0.090 0.000 1.209 192 Y CA -0.297 57.895 58.100 0.154 0.000 1.299 192 Y CB 1.060 39.642 38.460 0.203 0.000 1.249 192 Y HN 0.654 nan 8.280 nan 0.000 0.519 193 N N -0.626 118.242 118.700 0.280 0.000 2.230 193 N HA 0.069 4.809 4.740 0.000 0.000 0.202 193 N C -0.152 175.444 175.510 0.143 0.000 1.119 193 N CA 0.103 53.258 53.050 0.174 0.000 0.851 193 N CB 0.800 39.376 38.487 0.148 0.000 0.990 193 N HN 0.527 nan 8.380 nan 0.000 0.497 194 T N -0.722 113.924 114.554 0.153 0.000 2.840 194 T HA 0.169 4.519 4.350 0.000 0.000 0.317 194 T C 0.547 175.289 174.700 0.069 0.000 1.401 194 T CA -0.591 61.560 62.100 0.085 0.000 1.028 194 T CB 1.635 70.527 68.868 0.039 0.000 1.317 194 T HN -0.045 nan 8.240 nan 0.000 0.495 195 V N 0.572 120.520 119.914 0.056 0.000 3.052 195 V HA 0.341 4.461 4.120 0.000 0.000 0.254 195 V C 0.930 177.000 176.094 -0.040 0.000 1.100 195 V CA 1.219 63.574 62.300 0.093 0.000 1.112 195 V CB -0.760 31.126 31.823 0.104 0.000 0.738 195 V HN 0.867 nan 8.190 nan 0.000 0.469 196 E N 1.629 121.771 120.200 -0.096 0.000 1.856 196 E HA 0.494 4.844 4.350 0.000 0.000 0.263 196 E C -0.751 175.669 176.600 -0.301 0.000 1.137 196 E CA -0.229 56.074 56.400 -0.162 0.000 1.007 196 E CB 0.683 30.333 29.700 -0.083 0.000 1.117 196 E HN 0.396 nan 8.360 nan 0.000 0.438 197 V N 1.888 121.429 119.914 -0.622 0.000 2.876 197 V HA 0.122 4.242 4.120 0.000 0.000 0.312 197 V C -0.288 175.307 176.094 -0.832 0.000 1.085 197 V CA -1.048 60.776 62.300 -0.793 0.000 0.945 197 V CB 2.100 33.167 31.823 -1.261 0.000 1.017 197 V HN 0.568 nan 8.190 nan 0.000 0.428 198 D N 2.392 122.532 120.400 -0.433 0.000 2.517 198 D HA 0.189 4.830 4.640 0.000 0.000 0.220 198 D C 0.848 177.057 176.300 -0.152 0.000 1.158 198 D CA -0.138 53.733 54.000 -0.214 0.000 0.992 198 D CB 0.238 40.997 40.800 -0.069 0.000 1.058 198 D HN 0.350 nan 8.370 nan 0.000 0.516 199 F N 1.265 121.213 119.950 -0.004 0.000 2.087 199 F HA -0.231 4.296 4.527 0.000 0.000 0.299 199 F C 2.097 178.001 175.800 0.174 0.000 1.100 199 F CA 1.156 59.189 58.000 0.055 0.000 1.226 199 F CB -0.287 38.735 39.000 0.038 0.000 0.983 199 F HN 0.289 nan 8.300 nan 0.000 0.479 200 D N -0.155 120.437 120.400 0.319 0.000 2.117 200 D HA -0.105 4.535 4.640 0.000 0.000 0.198 200 D C 2.371 178.831 176.300 0.267 0.000 0.982 200 D CA 1.463 55.632 54.000 0.281 0.000 0.828 200 D CB -0.708 40.211 40.800 0.199 0.000 0.967 200 D HN 0.241 nan 8.370 nan 0.000 0.464 201 A N 0.579 123.508 122.820 0.182 0.000 1.933 201 A HA -0.119 4.201 4.320 0.000 0.000 0.218 201 A C 2.492 180.171 177.584 0.159 0.000 1.175 201 A CA 1.150 53.273 52.037 0.144 0.000 0.628 201 A CB -0.629 18.427 19.000 0.092 0.000 0.814 201 A HN 0.150 nan 8.150 nan 0.000 0.444 202 V N -1.463 118.549 119.914 0.164 0.000 2.453 202 V HA -0.247 3.873 4.120 0.000 0.000 0.247 202 V C 2.325 178.478 176.094 0.099 0.000 1.048 202 V CA 1.880 64.226 62.300 0.076 0.000 1.049 202 V CB -1.075 30.802 31.823 0.090 0.000 0.672 202 V HN 0.724 nan 8.190 nan 0.000 0.457 203 Y N 1.716 122.158 120.300 0.236 0.000 2.128 203 Y HA -0.245 4.305 4.550 0.000 0.000 0.284 203 Y C 2.397 178.380 175.900 0.137 0.000 1.154 203 Y CA 1.765 60.055 58.100 0.317 0.000 1.149 203 Y CB -0.462 38.236 38.460 0.397 0.000 0.976 203 Y HN 0.146 nan 8.280 nan 0.000 0.505 204 A N -0.971 121.956 122.820 0.179 0.000 1.933 204 A HA -0.193 4.127 4.320 0.000 0.000 0.218 204 A C 2.474 180.017 177.584 -0.070 0.000 1.175 204 A CA 1.898 53.955 52.037 0.034 0.000 0.628 204 A CB -1.331 17.737 19.000 0.114 0.000 0.814 204 A HN 0.530 nan 8.150 nan 0.000 0.444 205 S N -0.721 114.963 115.700 -0.026 0.000 2.355 205 S HA -0.109 4.361 4.470 0.000 0.000 0.222 205 S C 1.925 176.457 174.600 -0.113 0.000 1.031 205 S CA 1.518 59.718 58.200 -0.000 0.000 0.993 205 S CB -0.486 62.832 63.200 0.196 0.000 0.859 205 S HN 0.283 nan 8.310 nan 0.000 0.453 206 V N 2.702 122.423 119.914 -0.321 0.000 2.332 206 V HA -0.164 3.956 4.120 0.000 0.000 0.248 206 V C 2.702 178.548 176.094 -0.413 0.000 1.055 206 V CA 2.281 64.263 62.300 -0.529 0.000 1.038 206 V CB -0.839 30.285 31.823 -1.165 0.000 0.651 206 V HN 0.516 nan 8.190 nan 0.000 0.450 207 R N 0.338 120.586 120.500 -0.420 0.000 2.083 207 R HA -0.160 4.181 4.340 0.000 0.000 0.237 207 R C 2.326 178.516 176.300 -0.184 0.000 1.137 207 R CA 2.030 57.937 56.100 -0.321 0.000 0.951 207 R CB -0.810 29.245 30.300 -0.409 0.000 0.851 207 R HN 0.518 nan 8.270 nan 0.000 0.434 208 G N 0.878 109.589 108.800 -0.147 0.000 2.408 208 G HA2 -0.196 3.764 3.960 0.000 0.000 0.217 208 G HA3 -0.196 3.764 3.960 0.000 0.000 0.217 208 G C 1.492 176.352 174.900 -0.067 0.000 1.150 208 G CA 0.610 45.660 45.100 -0.083 0.000 0.776 208 G HN 0.251 nan 8.290 nan 0.000 0.542 209 L N -0.154 121.017 121.223 -0.086 0.000 2.093 209 L HA 0.045 4.385 4.340 0.000 0.000 0.208 209 L C 2.869 179.702 176.870 -0.062 0.000 1.085 209 L CA 0.430 55.228 54.840 -0.069 0.000 0.755 209 L CB -0.360 41.652 42.059 -0.078 0.000 0.904 209 L HN 0.179 nan 8.230 nan 0.000 0.435 210 L N -1.015 120.153 121.223 -0.091 0.000 2.017 210 L HA -0.232 4.108 4.340 0.000 0.000 0.208 210 L C 2.536 179.412 176.870 0.010 0.000 1.073 210 L CA 0.772 55.580 54.840 -0.053 0.000 0.745 210 L CB -0.462 41.546 42.059 -0.085 0.000 0.894 210 L HN 0.218 nan 8.230 nan 0.000 0.432 211 L N 0.248 121.464 121.223 -0.011 0.000 2.046 211 L HA -0.216 4.125 4.340 0.000 0.000 0.208 211 L C 2.586 179.508 176.870 0.087 0.000 1.077 211 L CA 1.718 56.580 54.840 0.036 0.000 0.747 211 L CB -0.897 41.157 42.059 -0.008 0.000 0.896 211 L HN 0.223 nan 8.230 nan 0.000 0.432 212 K N -0.741 119.680 120.400 0.034 0.000 2.057 212 K HA -0.175 4.145 4.320 0.000 0.000 0.207 212 K C 1.992 178.611 176.600 0.033 0.000 1.049 212 K CA 1.463 57.765 56.287 0.026 0.000 0.931 212 K CB -0.066 32.433 32.500 -0.001 0.000 0.714 212 K HN 0.275 nan 8.250 nan 0.000 0.440 213 A N 0.634 123.475 122.820 0.035 0.000 1.898 213 A HA -0.130 4.190 4.320 0.000 0.000 0.216 213 A C 1.982 179.595 177.584 0.048 0.000 1.181 213 A CA 1.193 53.247 52.037 0.028 0.000 0.620 213 A CB -0.765 18.245 19.000 0.016 0.000 0.819 213 A HN 0.536 nan 8.150 nan 0.000 0.442 214 F N 1.083 121.012 119.950 -0.036 0.000 2.102 214 F HA -0.070 4.457 4.527 0.000 0.000 0.298 214 F C 2.444 178.224 175.800 -0.032 0.000 1.105 214 F CA 1.390 59.368 58.000 -0.036 0.000 1.239 214 F CB -0.396 38.577 39.000 -0.045 0.000 0.991 214 F HN 0.234 nan 8.300 nan 0.000 0.474 215 A N -0.197 122.620 122.820 -0.004 0.000 1.897 215 A HA -0.127 4.193 4.320 0.000 0.000 0.215 215 A C 2.071 179.586 177.584 -0.115 0.000 1.181 215 A CA 1.690 53.675 52.037 -0.086 0.000 0.620 215 A CB -0.746 18.288 19.000 0.056 0.000 0.821 215 A HN 0.545 nan 8.150 nan 0.000 0.443 216 E N -0.587 119.576 120.200 -0.061 0.000 2.385 216 E HA 0.023 4.373 4.350 0.000 0.000 0.194 216 E C -0.237 176.342 176.600 -0.036 0.000 1.013 216 E CA 0.228 56.605 56.400 -0.039 0.000 0.866 216 E CB 0.135 29.826 29.700 -0.015 0.000 0.832 216 E HN 0.397 nan 8.360 nan 0.000 0.500 217 T N 0.728 115.241 114.554 -0.069 0.000 2.761 217 T HA 0.037 4.387 4.350 0.000 0.000 0.296 217 T C -0.416 174.258 174.700 -0.044 0.000 0.934 217 T CA -0.221 61.855 62.100 -0.039 0.000 1.091 217 T CB 0.415 69.256 68.868 -0.045 0.000 0.896 217 T HN 0.108 nan 8.240 nan 0.000 0.515 218 H N 2.922 121.954 119.070 -0.063 0.000 3.232 218 H HA 0.282 4.838 4.556 0.000 0.000 0.254 218 H C 0.496 175.797 175.328 -0.045 0.000 1.213 218 H CA -0.018 55.997 56.048 -0.054 0.000 1.503 218 H CB -0.089 29.660 29.762 -0.022 0.000 1.563 218 H HN 0.490 nan 8.280 nan 0.000 0.490 219 S N 4.849 120.358 115.700 -0.319 0.000 2.488 219 S HA 0.074 4.544 4.470 0.000 0.000 0.278 219 S C 1.149 175.607 174.600 -0.237 0.000 1.259 219 S CA -0.553 57.507 58.200 -0.233 0.000 1.061 219 S CB 0.061 63.130 63.200 -0.219 0.000 0.910 219 S HN 0.802 nan 8.310 nan 0.000 0.491 220 L N 3.860 125.019 121.223 -0.106 0.000 2.616 220 L HA 0.478 4.818 4.340 0.000 0.000 0.229 220 L C 0.639 177.523 176.870 0.024 0.000 1.110 220 L CA 0.014 54.812 54.840 -0.072 0.000 0.884 220 L CB 0.010 42.050 42.059 -0.033 0.000 1.115 220 L HN 0.756 nan 8.230 nan 0.000 0.481 221 A N -0.802 122.034 122.820 0.027 0.000 2.581 221 A HA 0.267 4.587 4.320 0.000 0.000 0.294 221 A C -0.046 177.533 177.584 -0.009 0.000 1.035 221 A CA -0.600 51.477 52.037 0.067 0.000 0.684 221 A CB 0.570 19.653 19.000 0.137 0.000 1.282 221 A HN -0.054 nan 8.150 nan 0.000 0.417 222 L N 0.200 121.389 121.223 -0.057 0.000 2.141 222 L HA -0.187 4.153 4.340 0.000 0.000 0.209 222 L C 2.379 179.257 176.870 0.013 0.000 1.094 222 L CA 1.903 56.725 54.840 -0.031 0.000 0.763 222 L CB -0.148 41.874 42.059 -0.062 0.000 0.908 222 L HN 1.036 nan 8.230 nan 0.000 0.437 223 Q N -0.668 119.141 119.800 0.016 0.000 2.124 223 Q HA -0.286 4.054 4.340 0.000 0.000 0.202 223 Q C 2.052 178.098 176.000 0.078 0.000 0.977 223 Q CA 1.747 57.576 55.803 0.044 0.000 0.850 223 Q CB -0.194 28.566 28.738 0.037 0.000 0.901 223 Q HN 0.498 nan 8.270 nan 0.000 0.429 224 Q N -0.462 119.376 119.800 0.062 0.000 2.083 224 Q HA -0.138 4.202 4.340 0.000 0.000 0.198 224 Q C 1.597 177.665 176.000 0.113 0.000 0.969 224 Q CA 1.644 57.497 55.803 0.084 0.000 0.838 224 Q CB 0.089 28.853 28.738 0.043 0.000 0.900 224 Q HN 0.384 nan 8.270 nan 0.000 0.436 225 T N 1.345 115.936 114.554 0.061 0.000 2.746 225 T HA -0.197 4.153 4.350 0.000 0.000 0.267 225 T C 1.711 176.467 174.700 0.093 0.000 1.039 225 T CA 1.584 63.715 62.100 0.052 0.000 1.142 225 T CB -0.225 68.657 68.868 0.023 0.000 0.866 225 T HN 0.363 nan 8.240 nan 0.000 0.444 226 M N -0.116 119.544 119.600 0.100 0.000 2.117 226 M HA -0.138 4.342 4.480 0.000 0.000 0.262 226 M C 2.164 178.516 176.300 0.087 0.000 1.065 226 M CA 1.654 57.007 55.300 0.088 0.000 1.114 226 M CB -0.279 32.366 32.600 0.074 0.000 1.361 226 M HN 0.308 nan 8.290 nan 0.000 0.408 227 Y N 1.401 121.709 120.300 0.012 0.000 2.128 227 Y HA -0.264 4.286 4.550 0.000 0.000 0.284 227 Y C 2.156 178.062 175.900 0.009 0.000 1.154 227 Y CA 2.052 60.157 58.100 0.009 0.000 1.149 227 Y CB -0.213 38.252 38.460 0.009 0.000 0.976 227 Y HN 0.298 nan 8.280 nan 0.000 0.505 228 E N -0.087 120.147 120.200 0.056 0.000 2.153 228 E HA -0.206 4.144 4.350 0.000 0.000 0.194 228 E C 2.220 178.773 176.600 -0.079 0.000 0.988 228 E CA 1.535 57.920 56.400 -0.025 0.000 0.811 228 E CB -0.412 29.319 29.700 0.052 0.000 0.746 228 E HN 0.624 nan 8.360 nan 0.000 0.466 229 M N -0.155 119.422 119.600 -0.039 0.000 2.099 229 M HA -0.072 4.408 4.480 0.000 0.000 0.262 229 M C 2.386 178.629 176.300 -0.095 0.000 1.067 229 M CA 1.833 57.110 55.300 -0.039 0.000 1.124 229 M CB -0.551 32.055 32.600 0.011 0.000 1.353 229 M HN 0.133 nan 8.290 nan 0.000 0.410 230 G N -0.202 108.522 108.800 -0.126 0.000 2.418 230 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 230 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 230 G C 1.585 176.365 174.900 -0.201 0.000 1.158 230 G CA 0.758 45.769 45.100 -0.148 0.000 0.771 230 G HN 0.374 nan 8.290 nan 0.000 0.545 231 R N 0.529 120.835 120.500 -0.323 0.000 2.091 231 R HA -0.028 4.312 4.340 0.000 0.000 0.238 231 R C 2.843 179.049 176.300 -0.157 0.000 1.136 231 R CA 1.525 57.445 56.100 -0.301 0.000 0.959 231 R CB -0.376 29.676 30.300 -0.412 0.000 0.856 231 R HN 0.291 nan 8.270 nan 0.000 0.437 232 A N 0.154 122.897 122.820 -0.128 0.000 1.902 232 A HA -0.109 4.212 4.320 0.000 0.000 0.217 232 A C 2.259 179.800 177.584 -0.073 0.000 1.181 232 A CA 1.619 53.605 52.037 -0.085 0.000 0.623 232 A CB -0.523 18.435 19.000 -0.070 0.000 0.818 232 A HN 0.232 nan 8.150 nan 0.000 0.443 233 V N 0.558 120.419 119.914 -0.087 0.000 2.295 233 V HA -0.230 3.890 4.120 0.000 0.000 0.246 233 V C 2.440 178.527 176.094 -0.012 0.000 1.049 233 V CA 1.758 64.016 62.300 -0.070 0.000 1.024 233 V CB -0.632 31.080 31.823 -0.184 0.000 0.648 233 V HN 0.511 nan 8.190 nan 0.000 0.447 234 I N 0.130 120.675 120.570 -0.041 0.000 2.226 234 I HA -0.199 3.971 4.170 0.000 0.000 0.245 234 I C 2.474 178.587 176.117 -0.006 0.000 1.100 234 I CA 1.588 62.883 61.300 -0.009 0.000 1.374 234 I CB -1.244 36.741 38.000 -0.024 0.000 1.057 234 I HN 0.471 nan 8.210 nan 0.000 0.413 235 E N 0.033 120.212 120.200 -0.035 0.000 2.204 235 E HA -0.128 4.222 4.350 0.000 0.000 0.194 235 E C 1.934 178.498 176.600 -0.060 0.000 0.989 235 E CA 1.365 57.742 56.400 -0.039 0.000 0.824 235 E CB 0.045 29.717 29.700 -0.046 0.000 0.756 235 E HN 0.460 nan 8.360 nan 0.000 0.477 236 T N -0.754 113.751 114.554 -0.082 0.000 2.976 236 T HA -0.001 4.349 4.350 0.000 0.000 0.257 236 T C 0.048 174.535 174.700 -0.354 0.000 1.051 236 T CA 0.630 62.604 62.100 -0.210 0.000 1.141 236 T CB 0.029 68.748 68.868 -0.250 0.000 0.881 236 T HN 0.117 nan 8.240 nan 0.000 0.461 237 H N 0.720 119.766 119.070 -0.039 0.000 2.638 237 H HA 0.306 4.862 4.556 0.000 0.000 0.303 237 H C -2.001 173.341 175.328 0.024 0.000 1.034 237 H CA -2.014 54.029 56.048 -0.007 0.000 1.225 237 H CB 1.570 31.328 29.762 -0.006 0.000 1.394 237 H HN -0.024 nan 8.280 nan 0.000 0.477 238 P HA -0.179 nan 4.420 nan 0.000 0.222 238 P C 1.166 178.541 177.300 0.125 0.000 1.147 238 P CA 0.939 64.089 63.100 0.085 0.000 0.790 238 P CB 0.444 32.171 31.700 0.045 0.000 0.780 239 E N -0.443 119.861 120.200 0.173 0.000 2.502 239 E HA -0.017 4.333 4.350 0.000 0.000 0.194 239 E C 0.379 177.174 176.600 0.324 0.000 1.062 239 E CA 0.362 56.889 56.400 0.212 0.000 0.867 239 E CB -0.298 29.505 29.700 0.171 0.000 0.888 239 E HN 0.308 nan 8.360 nan 0.000 0.510 240 I N 1.729 122.457 120.570 0.263 0.000 2.378 240 I HA 0.123 4.293 4.170 0.000 0.000 0.291 240 I C 0.204 176.416 176.117 0.158 0.000 0.992 240 I CA -0.579 60.853 61.300 0.220 0.000 1.154 240 I CB 1.670 39.755 38.000 0.141 0.000 1.315 240 I HN -0.254 nan 8.210 nan 0.000 0.448 241 D N 3.885 124.379 120.400 0.157 0.000 2.355 241 D HA 0.050 4.690 4.640 0.000 0.000 0.206 241 D C 0.059 176.440 176.300 0.136 0.000 1.010 241 D CA 0.808 54.891 54.000 0.138 0.000 0.875 241 D CB 0.603 41.490 40.800 0.146 0.000 0.966 241 D HN 0.723 nan 8.370 nan 0.000 0.512 242 E N -0.674 119.624 120.200 0.163 0.000 2.396 242 E HA 0.422 4.772 4.350 0.000 0.000 0.280 242 E C -1.346 175.370 176.600 0.193 0.000 1.065 242 E CA -0.856 55.635 56.400 0.152 0.000 0.831 242 E CB 1.612 31.413 29.700 0.167 0.000 1.272 242 E HN -0.056 nan 8.360 nan 0.000 0.443 243 I N 0.677 121.316 120.570 0.115 0.000 2.569 243 I HA 0.450 4.620 4.170 0.000 0.000 0.290 243 I C -1.659 174.465 176.117 0.011 0.000 1.088 243 I CA -0.648 60.740 61.300 0.147 0.000 1.047 243 I CB 1.581 39.654 38.000 0.121 0.000 1.237 243 I HN 0.506 nan 8.210 nan 0.000 0.421 244 K N 7.988 128.366 120.400 -0.037 0.000 2.164 244 K HA 0.714 5.034 4.320 0.000 0.000 0.258 244 K C -1.236 175.341 176.600 -0.039 0.000 0.951 244 K CA -0.763 55.425 56.287 -0.164 0.000 0.844 244 K CB 2.299 34.522 32.500 -0.462 0.000 1.099 244 K HN 0.569 nan 8.250 nan 0.000 0.435 245 M N 0.872 120.447 119.600 -0.041 0.000 2.446 245 M HA 0.224 4.704 4.480 0.000 0.000 0.294 245 M C -0.947 175.345 176.300 -0.015 0.000 1.158 245 M CA -0.691 54.607 55.300 -0.003 0.000 0.899 245 M CB 2.534 35.142 32.600 0.013 0.000 1.687 245 M HN 0.442 nan 8.290 nan 0.000 0.455 246 S N 3.812 119.510 115.700 -0.004 0.000 2.733 246 S HA 0.685 5.155 4.470 0.000 0.000 0.307 246 S C -1.464 173.133 174.600 -0.005 0.000 1.127 246 S CA -0.636 57.563 58.200 -0.002 0.000 1.097 246 S CB 0.362 63.563 63.200 0.003 0.000 1.003 246 S HN 0.657 nan 8.310 nan 0.000 0.477 247 L N 6.991 128.211 121.223 -0.005 0.000 2.319 247 L HA 0.561 4.902 4.340 0.000 0.000 0.281 247 L C -2.281 174.579 176.870 -0.017 0.000 1.005 247 L CA -2.117 52.710 54.840 -0.022 0.000 0.828 247 L CB 2.133 44.183 42.059 -0.015 0.000 1.227 247 L HN 0.439 nan 8.230 nan 0.000 0.415 248 P HA 0.082 nan 4.420 nan 0.000 0.284 248 P C -1.016 176.232 177.300 -0.086 0.000 1.253 248 P CA -0.501 62.588 63.100 -0.017 0.000 0.800 248 P CB 1.296 32.898 31.700 -0.164 0.000 0.961 249 N N 3.209 121.846 118.700 -0.104 0.000 2.558 249 N HA 0.069 4.810 4.740 0.000 0.000 0.233 249 N C -0.403 174.852 175.510 -0.425 0.000 1.038 249 N CA -0.144 52.780 53.050 -0.211 0.000 0.934 249 N CB 0.079 38.454 38.487 -0.186 0.000 1.175 249 N HN 0.198 nan 8.380 nan 0.000 0.512 250 K N 3.274 123.505 120.400 -0.281 0.000 2.220 250 K HA 0.080 4.400 4.320 0.000 0.000 0.283 250 K C -0.333 176.158 176.600 -0.181 0.000 1.098 250 K CA -0.356 55.775 56.287 -0.260 0.000 0.928 250 K CB 0.016 32.435 32.500 -0.136 0.000 1.214 250 K HN 0.525 nan 8.250 nan 0.000 0.442 251 H N 1.739 120.714 119.070 -0.158 0.000 3.070 251 H HA -0.034 4.522 4.556 0.000 0.000 0.313 251 H C -0.397 174.628 175.328 -0.504 0.000 0.997 251 H CA 0.219 56.014 56.048 -0.422 0.000 1.438 251 H CB 0.194 29.507 29.762 -0.748 0.000 1.455 251 H HN 0.387 nan 8.280 nan 0.000 0.575 252 H N 3.255 122.086 119.070 -0.399 0.000 2.718 252 H HA 0.179 4.735 4.556 0.000 0.000 0.295 252 H C -0.853 174.453 175.328 -0.036 0.000 1.051 252 H CA -0.649 55.275 56.048 -0.207 0.000 1.260 252 H CB -0.079 29.532 29.762 -0.251 0.000 1.403 252 H HN 0.451 nan 8.280 nan 0.000 0.488 253 F N 2.590 122.709 119.950 0.281 0.000 2.438 253 F HA 0.103 4.630 4.527 0.000 0.000 0.356 253 F C 0.457 176.446 175.800 0.315 0.000 1.099 253 F CA -0.831 57.345 58.000 0.294 0.000 1.185 253 F CB 0.508 39.647 39.000 0.232 0.000 1.115 253 F HN 0.352 nan 8.300 nan 0.000 0.526 254 L N 5.377 126.817 121.223 0.360 0.000 2.500 254 L HA 0.218 4.559 4.340 0.000 0.000 0.272 254 L C -0.334 176.553 176.870 0.029 0.000 1.149 254 L CA 0.117 54.919 54.840 -0.063 0.000 0.897 254 L CB 0.033 42.052 42.059 -0.068 0.000 1.178 254 L HN 0.348 nan 8.230 nan 0.000 0.473 255 V N 4.567 124.466 119.914 -0.024 0.000 2.585 255 V HA 0.029 4.149 4.120 0.000 0.000 0.296 255 V C 0.247 176.324 176.094 -0.028 0.000 1.035 255 V CA -0.371 61.944 62.300 0.026 0.000 1.084 255 V CB 0.926 32.776 31.823 0.046 0.000 0.953 255 V HN 0.755 nan 8.190 nan 0.000 0.483 256 D N 4.405 124.782 120.400 -0.039 0.000 2.352 256 D HA 0.241 4.881 4.640 0.000 0.000 0.245 256 D C 0.499 176.699 176.300 -0.167 0.000 1.224 256 D CA 0.065 54.011 54.000 -0.090 0.000 0.879 256 D CB 0.742 41.484 40.800 -0.097 0.000 1.057 256 D HN 0.462 nan 8.370 nan 0.000 0.491 257 L N 3.080 124.222 121.223 -0.134 0.000 2.693 257 L HA 0.096 4.436 4.340 0.000 0.000 0.235 257 L C 1.951 178.703 176.870 -0.197 0.000 1.127 257 L CA -0.267 54.484 54.840 -0.149 0.000 0.914 257 L CB 0.143 42.231 42.059 0.048 0.000 1.193 257 L HN 0.350 nan 8.230 nan 0.000 0.502 258 Q N 0.666 120.358 119.800 -0.179 0.000 2.135 258 Q HA -0.149 4.192 4.340 0.000 0.000 0.204 258 Q C -0.366 175.529 176.000 -0.176 0.000 0.981 258 Q CA 1.595 57.322 55.803 -0.128 0.000 0.856 258 Q CB -1.281 27.401 28.738 -0.094 0.000 0.902 258 Q HN 0.393 nan 8.270 nan 0.000 0.425 259 P HA -0.129 nan 4.420 nan 0.000 0.221 259 P C 0.483 177.685 177.300 -0.164 0.000 1.145 259 P CA 1.119 64.017 63.100 -0.336 0.000 0.795 259 P CB -0.223 31.145 31.700 -0.553 0.000 0.775 260 F N -2.673 117.273 119.950 -0.006 0.000 2.664 260 F HA 0.362 4.889 4.527 0.000 0.000 0.303 260 F C 1.592 177.390 175.800 -0.003 0.000 1.092 260 F CA -0.113 57.884 58.000 -0.005 0.000 1.305 260 F CB -0.112 38.884 39.000 -0.006 0.000 1.054 260 F HN -0.070 nan 8.300 nan 0.000 0.565 261 G N 1.206 110.069 108.800 0.105 0.000 2.143 261 G HA2 -0.267 3.694 3.960 0.000 0.000 0.248 261 G HA3 -0.267 3.694 3.960 0.000 0.000 0.248 261 G C -0.156 174.781 174.900 0.062 0.000 0.991 261 G CA -0.231 44.909 45.100 0.066 0.000 0.689 261 G HN 0.436 nan 8.290 nan 0.000 0.522 262 Q N 0.513 120.355 119.800 0.071 0.000 2.306 262 Q HA 0.537 4.878 4.340 0.000 0.000 0.265 262 Q C -0.443 175.572 176.000 0.024 0.000 1.022 262 Q CA -0.710 55.128 55.803 0.059 0.000 0.853 262 Q CB 1.750 30.546 28.738 0.096 0.000 1.327 262 Q HN 0.480 nan 8.270 nan 0.000 0.449 263 D N 0.446 120.857 120.400 0.017 0.000 2.437 263 D HA 0.215 4.855 4.640 0.000 0.000 0.259 263 D C -0.570 175.728 176.300 -0.003 0.000 1.118 263 D CA -0.689 53.312 54.000 0.002 0.000 1.017 263 D CB 0.758 41.561 40.800 0.006 0.000 1.120 263 D HN 0.358 nan 8.370 nan 0.000 0.541 264 N N 0.035 118.723 118.700 -0.020 0.000 2.675 264 N HA 0.231 4.971 4.740 0.000 0.000 0.254 264 N C -2.713 172.770 175.510 -0.046 0.000 1.224 264 N CA -1.542 51.481 53.050 -0.045 0.000 0.777 264 N CB 1.323 39.760 38.487 -0.084 0.000 1.256 264 N HN 0.157 nan 8.380 nan 0.000 0.531 265 P HA 0.194 nan 4.420 nan 0.000 0.231 265 P C -0.821 176.498 177.300 0.031 0.000 1.756 265 P CA -0.006 63.102 63.100 0.013 0.000 0.990 265 P CB -0.519 31.197 31.700 0.027 0.000 1.973 266 N N 1.080 119.777 118.700 -0.004 0.000 2.740 266 N HA -0.159 4.581 4.740 0.000 0.000 0.248 266 N C 0.452 176.058 175.510 0.160 0.000 1.062 266 N CA 0.936 54.034 53.050 0.080 0.000 0.704 266 N CB -1.315 37.306 38.487 0.223 0.000 0.968 266 N HN 0.545 nan 8.380 nan 0.000 0.547 267 E N -0.812 119.360 120.200 -0.048 0.000 2.354 267 E HA 0.142 4.492 4.350 0.000 0.000 0.203 267 E C 0.107 176.751 176.600 0.074 0.000 0.841 267 E CA 0.282 56.747 56.400 0.108 0.000 1.046 267 E CB 0.704 30.443 29.700 0.065 0.000 1.040 267 E HN 0.067 nan 8.360 nan 0.000 0.504 268 V N 2.551 122.341 119.914 -0.207 0.000 2.370 268 V HA 0.326 4.446 4.120 0.000 0.000 0.279 268 V C -0.905 175.011 176.094 -0.296 0.000 1.029 268 V CA -0.283 61.963 62.300 -0.090 0.000 0.870 268 V CB 0.300 32.108 31.823 -0.026 0.000 0.984 268 V HN 0.048 nan 8.190 nan 0.000 0.451 269 F N 3.340 123.388 119.950 0.164 0.000 2.563 269 F HA 0.491 5.018 4.527 0.000 0.000 0.316 269 F C -0.416 175.526 175.800 0.236 0.000 1.076 269 F CA -1.065 57.059 58.000 0.206 0.000 0.921 269 F CB 1.753 40.883 39.000 0.216 0.000 1.209 269 F HN 0.504 nan 8.300 nan 0.000 0.462 270 Y N 1.795 122.288 120.300 0.322 0.000 2.353 270 Y HA 0.714 5.264 4.550 0.000 0.000 0.340 270 Y C -0.617 175.361 175.900 0.129 0.000 0.972 270 Y CA -1.097 57.129 58.100 0.211 0.000 1.157 270 Y CB 0.948 39.542 38.460 0.225 0.000 1.157 270 Y HN 0.728 nan 8.280 nan 0.000 0.495 271 A N 6.166 128.840 122.820 -0.243 0.000 2.506 271 A HA 0.649 4.970 4.320 0.000 0.000 0.320 271 A C 0.103 177.308 177.584 -0.631 0.000 1.424 271 A CA -0.169 51.472 52.037 -0.660 0.000 1.044 271 A CB -0.808 17.832 19.000 -0.600 0.000 1.140 271 A HN 0.974 nan 8.150 nan 0.000 0.538 272 A N 2.296 124.642 122.820 -0.791 0.000 2.407 272 A HA 0.412 4.733 4.320 0.000 0.000 0.248 272 A C 0.622 178.123 177.584 -0.138 0.000 1.082 272 A CA -0.238 51.519 52.037 -0.466 0.000 0.785 272 A CB 0.207 19.134 19.000 -0.121 0.000 1.020 272 A HN 0.749 nan 8.150 nan 0.000 0.489 273 D N 0.732 121.133 120.400 0.002 0.000 2.154 273 D HA 0.059 4.699 4.640 0.000 0.000 0.211 273 D C 0.531 176.900 176.300 0.115 0.000 0.977 273 D CA 1.293 55.309 54.000 0.028 0.000 0.869 273 D CB 0.102 40.937 40.800 0.058 0.000 1.022 273 D HN 0.621 nan 8.370 nan 0.000 0.461 274 R N 0.367 120.969 120.500 0.171 0.000 2.771 274 R HA 0.462 4.802 4.340 0.000 0.000 0.274 274 R C -2.179 174.233 176.300 0.186 0.000 0.987 274 R CA -1.289 54.950 56.100 0.232 0.000 0.908 274 R CB 2.126 32.543 30.300 0.194 0.000 1.213 274 R HN 0.068 nan 8.270 nan 0.000 0.468 275 P HA 0.257 nan 4.420 nan 0.000 0.279 275 P C -1.470 175.953 177.300 0.205 0.000 1.282 275 P CA -0.266 62.889 63.100 0.092 0.000 0.788 275 P CB 0.516 32.223 31.700 0.012 0.000 1.139 276 Y N -3.926 116.394 120.300 0.033 0.000 2.562 276 Y HA 0.652 5.202 4.550 0.000 0.000 0.345 276 Y C 0.003 175.858 175.900 -0.075 0.000 1.045 276 Y CA -1.511 56.513 58.100 -0.127 0.000 1.028 276 Y CB 0.495 38.832 38.460 -0.205 0.000 1.297 276 Y HN 0.539 nan 8.280 nan 0.000 0.463 277 G N 1.471 110.253 108.800 -0.031 0.000 2.483 277 G HA2 0.442 4.403 3.960 0.000 0.000 0.248 277 G HA3 0.442 4.403 3.960 0.000 0.000 0.248 277 G C -1.727 173.198 174.900 0.041 0.000 1.248 277 G CA -0.481 44.619 45.100 -0.001 0.000 0.838 277 G HN 0.746 nan 8.290 nan 0.000 0.566 278 L N 2.256 123.481 121.223 0.004 0.000 2.415 278 L HA 0.586 4.926 4.340 0.000 0.000 0.268 278 L C -1.211 175.663 176.870 0.006 0.000 0.984 278 L CA -0.761 54.108 54.840 0.047 0.000 0.853 278 L CB 1.506 43.593 42.059 0.046 0.000 1.215 278 L HN 0.313 nan 8.230 nan 0.000 0.419 279 I N 4.301 124.873 120.570 0.003 0.000 2.378 279 I HA 0.496 4.666 4.170 0.000 0.000 0.291 279 I C -0.236 175.882 176.117 0.001 0.000 0.992 279 I CA -0.097 61.200 61.300 -0.005 0.000 1.154 279 I CB 1.690 39.682 38.000 -0.013 0.000 1.315 279 I HN 0.563 nan 8.210 nan 0.000 0.448 280 E N 5.076 125.274 120.200 -0.003 0.000 2.317 280 E HA 0.915 5.265 4.350 0.000 0.000 0.270 280 E C -1.234 175.357 176.600 -0.015 0.000 0.885 280 E CA -1.213 55.180 56.400 -0.012 0.000 0.760 280 E CB 2.727 32.414 29.700 -0.021 0.000 1.227 280 E HN 0.610 nan 8.360 nan 0.000 0.434 281 A N 1.285 124.090 122.820 -0.025 0.000 2.608 281 A HA 0.652 4.972 4.320 0.000 0.000 0.292 281 A C -1.178 176.373 177.584 -0.055 0.000 1.066 281 A CA -0.733 51.291 52.037 -0.021 0.000 0.676 281 A CB 2.022 21.039 19.000 0.028 0.000 1.277 281 A HN 0.396 nan 8.150 nan 0.000 0.413 282 T N 1.298 115.817 114.554 -0.059 0.000 2.792 282 T HA 0.586 4.936 4.350 0.000 0.000 0.280 282 T C -0.814 173.872 174.700 -0.023 0.000 0.990 282 T CA 0.010 62.054 62.100 -0.094 0.000 0.960 282 T CB 0.504 69.280 68.868 -0.153 0.000 0.939 282 T HN 0.392 nan 8.240 nan 0.000 0.439 283 I N 3.607 124.163 120.570 -0.023 0.000 2.355 283 I HA 0.346 4.516 4.170 0.000 0.000 0.288 283 I C 0.256 176.373 176.117 0.001 0.000 0.999 283 I CA -0.259 61.034 61.300 -0.012 0.000 1.163 283 I CB 1.466 39.415 38.000 -0.086 0.000 1.316 283 I HN 0.509 nan 8.210 nan 0.000 0.454 284 Q N 4.392 124.207 119.800 0.025 0.000 2.351 284 Q HA 0.550 4.890 4.340 0.000 0.000 0.273 284 Q C -0.371 175.657 176.000 0.047 0.000 1.077 284 Q CA -1.171 54.659 55.803 0.045 0.000 0.843 284 Q CB 2.559 31.331 28.738 0.057 0.000 1.367 284 Q HN 0.436 nan 8.270 nan 0.000 0.449 285 R N 1.754 122.289 120.500 0.059 0.000 2.401 285 R HA 0.011 4.351 4.340 0.000 0.000 0.299 285 R C -0.246 176.089 176.300 0.058 0.000 1.064 285 R CA -0.023 56.110 56.100 0.055 0.000 1.000 285 R CB 0.562 30.901 30.300 0.066 0.000 0.973 285 R HN 0.643 nan 8.270 nan 0.000 0.438 286 E N 3.053 123.284 120.200 0.051 0.000 2.608 286 E HA -0.077 4.273 4.350 0.000 0.000 0.259 286 E C 0.548 177.180 176.600 0.052 0.000 0.951 286 E CA 1.300 57.731 56.400 0.051 0.000 0.945 286 E CB 0.185 29.912 29.700 0.046 0.000 0.916 286 E HN 0.895 nan 8.360 nan 0.000 0.477 287 G N 3.178 112.010 108.800 0.053 0.000 2.179 287 G HA2 -0.339 3.621 3.960 0.000 0.000 0.260 287 G HA3 -0.339 3.621 3.960 0.000 0.000 0.260 287 G C 0.245 175.183 174.900 0.063 0.000 0.977 287 G CA 0.452 45.584 45.100 0.053 0.000 0.641 287 G HN 0.892 nan 8.290 nan 0.000 0.533 288 S N -0.502 115.242 115.700 0.074 0.000 2.624 288 S HA 0.587 5.057 4.470 0.000 0.000 0.263 288 S C 0.554 175.216 174.600 0.104 0.000 1.287 288 S CA 0.078 58.334 58.200 0.093 0.000 0.990 288 S CB 1.340 64.603 63.200 0.106 0.000 0.950 288 S HN 0.741 nan 8.310 nan 0.000 0.561 289 R N 0.075 120.653 120.500 0.130 0.000 2.537 289 R HA 0.173 4.513 4.340 0.000 0.000 0.281 289 R C 1.263 177.651 176.300 0.146 0.000 0.988 289 R CA 0.606 56.790 56.100 0.141 0.000 1.077 289 R CB -0.092 30.323 30.300 0.192 0.000 0.932 289 R HN 0.842 nan 8.270 nan 0.000 0.409 290 A N 3.379 126.267 122.820 0.113 0.000 1.898 290 A HA 0.005 4.325 4.320 0.000 0.000 0.214 290 A C 1.043 178.700 177.584 0.121 0.000 1.183 290 A CA 1.820 53.915 52.037 0.097 0.000 0.622 290 A CB -0.253 18.787 19.000 0.066 0.000 0.824 290 A HN 0.883 nan 8.150 nan 0.000 0.444 291 D N -1.305 119.182 120.400 0.145 0.000 2.656 291 D HA 0.444 5.084 4.640 0.000 0.000 0.303 291 D C -0.327 176.120 176.300 0.244 0.000 1.199 291 D CA -0.435 53.678 54.000 0.188 0.000 0.797 291 D CB -0.663 40.205 40.800 0.114 0.000 1.170 291 D HN 0.582 nan 8.370 nan 0.000 0.509 292 H N 0.769 120.002 119.070 0.271 0.000 3.064 292 H HA 0.189 4.745 4.556 0.000 0.000 0.329 292 H C -1.456 173.952 175.328 0.133 0.000 1.020 292 H CA -0.332 55.819 56.048 0.172 0.000 1.402 292 H CB 1.555 31.390 29.762 0.121 0.000 1.379 292 H HN 0.143 nan 8.280 nan 0.000 0.594 293 P HA -0.191 nan 4.420 nan 0.000 0.218 293 P C 1.591 178.958 177.300 0.112 0.000 1.146 293 P CA 1.136 64.257 63.100 0.036 0.000 0.813 293 P CB 0.074 31.724 31.700 -0.083 0.000 0.778 294 I N -2.015 118.682 120.570 0.212 0.000 2.423 294 I HA -0.209 3.961 4.170 0.000 0.000 0.254 294 I C 1.356 177.357 176.117 -0.193 0.000 1.151 294 I CA 1.371 62.612 61.300 -0.099 0.000 1.421 294 I CB -0.189 37.584 38.000 -0.379 0.000 1.079 294 I HN 0.004 nan 8.210 nan 0.000 0.431 295 W N -0.093 121.258 121.300 0.084 0.000 2.595 295 W HA -0.061 4.599 4.660 0.000 0.000 0.257 295 W C 2.629 179.160 176.519 0.020 0.000 1.267 295 W CA 0.362 57.727 57.345 0.034 0.000 1.300 295 W CB -0.255 29.230 29.460 0.041 0.000 1.120 295 W HN 0.008 nan 8.180 nan 0.000 0.618 296 S N -0.054 115.767 115.700 0.201 0.000 2.371 296 S HA -0.030 4.440 4.470 0.000 0.000 0.224 296 S C 1.115 175.755 174.600 0.066 0.000 1.029 296 S CA 1.257 59.528 58.200 0.118 0.000 0.978 296 S CB -1.146 62.102 63.200 0.080 0.000 0.833 296 S HN 0.538 nan 8.310 nan 0.000 0.466 297 N N 0.000 118.718 118.700 0.030 0.000 1.763 297 N HA 0.000 4.740 4.740 0.000 0.000 0.220 297 N CA 0.000 53.043 53.050 -0.012 0.000 0.885 297 N CB 0.000 38.487 38.487 0.000 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667