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 1dbk_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQIPLS LPVNLGDQAS IScRSSSNGN TYLHWYLQKP GQSPKLLMYK DATA SEQUENCE VSNRFYGVPD RFSGSGSGTD FTLKISRVEA EDLGIYFcSQ SSHVPPTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.313 176.300 0.021 0.000 2.045 1 D CA 0.000 54.005 54.000 0.008 0.000 0.868 1 D CB 0.000 40.804 40.800 0.008 0.000 0.688 2 V N 0.678 120.614 119.914 0.036 0.000 4.843 2 V HA -0.165 3.956 4.120 0.000 0.000 0.220 2 V C 0.673 176.791 176.094 0.040 0.000 0.965 2 V CA 0.306 62.642 62.300 0.059 0.000 0.875 2 V CB -1.083 30.812 31.823 0.119 0.000 0.537 2 V HN 0.544 nan 8.190 nan 0.000 0.371 3 V N 7.658 127.595 119.914 0.038 0.000 2.421 3 V HA 0.115 4.235 4.120 0.000 0.000 0.271 3 V C 0.645 176.765 176.094 0.042 0.000 1.031 3 V CA 0.202 62.524 62.300 0.037 0.000 1.032 3 V CB 0.861 32.705 31.823 0.035 0.000 1.009 3 V HN 0.709 nan 8.190 nan 0.000 0.477 4 M N 4.375 123.998 119.600 0.039 0.000 2.144 4 M HA 0.327 4.807 4.480 0.000 0.000 0.356 4 M C 0.034 176.368 176.300 0.056 0.000 1.217 4 M CA 0.164 55.486 55.300 0.036 0.000 1.087 4 M CB 1.236 33.837 32.600 0.001 0.000 1.609 4 M HN 0.487 nan 8.290 nan 0.000 0.467 5 T N 3.586 118.176 114.554 0.061 0.000 2.912 5 T HA 0.382 4.732 4.350 0.000 0.000 0.326 5 T C -0.080 174.667 174.700 0.079 0.000 1.080 5 T CA -0.491 61.650 62.100 0.068 0.000 1.000 5 T CB 0.980 69.883 68.868 0.059 0.000 1.008 5 T HN 0.533 nan 8.240 nan 0.000 0.473 6 Q N 2.248 122.103 119.800 0.092 0.000 2.312 6 Q HA 0.746 5.086 4.340 0.000 0.000 0.236 6 Q C -0.227 175.830 176.000 0.095 0.000 0.965 6 Q CA -0.521 55.350 55.803 0.113 0.000 0.894 6 Q CB 0.984 29.806 28.738 0.140 0.000 1.225 6 Q HN 0.769 nan 8.270 nan 0.000 0.478 7 I N -1.894 118.735 120.570 0.097 0.000 2.842 7 I HA 0.593 4.763 4.170 0.000 0.000 0.297 7 I C -2.790 173.371 176.117 0.075 0.000 1.380 7 I CA -2.174 59.169 61.300 0.072 0.000 1.018 7 I CB 1.672 39.703 38.000 0.053 0.000 1.311 7 I HN 0.433 nan 8.210 nan 0.000 0.439 8 P HA 0.220 nan 4.420 nan 0.000 0.310 8 P C 0.117 177.443 177.300 0.043 0.000 1.309 8 P CA -0.297 62.829 63.100 0.042 0.000 0.753 8 P CB 0.418 32.138 31.700 0.033 0.000 1.491 9 L N -2.789 118.449 121.223 0.024 0.000 2.758 9 L HA 0.356 4.696 4.340 0.000 0.000 0.234 9 L C 0.251 177.125 176.870 0.006 0.000 1.049 9 L CA 1.031 55.880 54.840 0.015 0.000 0.908 9 L CB -0.052 42.002 42.059 -0.008 0.000 1.362 9 L HN 0.061 nan 8.230 nan 0.000 0.499 10 S N 0.549 116.250 115.700 0.000 0.000 2.537 10 S HA 0.651 5.121 4.470 0.000 0.000 0.301 10 S C -0.986 173.635 174.600 0.036 0.000 1.092 10 S CA -0.420 57.788 58.200 0.014 0.000 1.048 10 S CB 1.939 65.135 63.200 -0.007 0.000 1.053 10 S HN 0.165 nan 8.310 nan 0.000 0.501 11 L N 3.481 124.737 121.223 0.054 0.000 2.485 11 L HA 0.391 4.731 4.340 0.000 0.000 0.260 11 L C -2.876 174.038 176.870 0.073 0.000 0.998 11 L CA -2.191 52.678 54.840 0.049 0.000 0.883 11 L CB 2.019 44.092 42.059 0.023 0.000 1.196 11 L HN 0.386 nan 8.230 nan 0.000 0.443 12 P HA 0.103 nan 4.420 nan 0.000 0.266 12 P C -0.935 176.415 177.300 0.083 0.000 1.215 12 P CA 0.171 63.356 63.100 0.142 0.000 0.763 12 P CB 0.984 32.807 31.700 0.205 0.000 0.806 13 V N 4.471 124.424 119.914 0.065 0.000 2.789 13 V HA 0.346 4.466 4.120 0.000 0.000 0.311 13 V C -0.151 175.952 176.094 0.013 0.000 1.073 13 V CA -0.761 61.553 62.300 0.024 0.000 0.921 13 V CB 2.465 34.291 31.823 0.005 0.000 1.009 13 V HN 0.318 nan 8.190 nan 0.000 0.426 14 N N 2.721 121.417 118.700 -0.005 0.000 2.455 14 N HA 0.565 5.305 4.740 0.000 0.000 0.280 14 N C -0.524 174.976 175.510 -0.018 0.000 1.055 14 N CA -0.517 52.525 53.050 -0.015 0.000 0.961 14 N CB 1.027 39.501 38.487 -0.022 0.000 1.121 14 N HN 0.565 nan 8.380 nan 0.000 0.476 15 L N 1.271 122.485 121.223 -0.015 0.000 2.540 15 L HA 0.156 4.496 4.340 0.000 0.000 0.276 15 L C 1.587 178.442 176.870 -0.024 0.000 1.212 15 L CA 0.405 55.235 54.840 -0.017 0.000 0.893 15 L CB -0.165 41.889 42.059 -0.009 0.000 1.138 15 L HN 0.919 nan 8.230 nan 0.000 0.491 16 G N 1.529 110.310 108.800 -0.032 0.000 2.376 16 G HA2 -0.210 3.750 3.960 0.000 0.000 0.208 16 G HA3 -0.210 3.750 3.960 0.000 0.000 0.208 16 G C 0.080 174.952 174.900 -0.046 0.000 1.032 16 G CA -0.318 44.760 45.100 -0.036 0.000 0.641 16 G HN 0.597 nan 8.290 nan 0.000 0.503 17 D N 1.720 122.093 120.400 -0.046 0.000 2.382 17 D HA 0.394 5.034 4.640 0.000 0.000 0.240 17 D C 0.801 177.056 176.300 -0.076 0.000 1.146 17 D CA 0.089 54.058 54.000 -0.052 0.000 0.897 17 D CB 0.645 41.421 40.800 -0.041 0.000 1.197 17 D HN 0.511 nan 8.370 nan 0.000 0.432 18 Q N 0.513 120.266 119.800 -0.079 0.000 2.314 18 Q HA 0.433 4.773 4.340 0.000 0.000 0.258 18 Q C -1.512 174.421 176.000 -0.111 0.000 0.954 18 Q CA -0.428 55.312 55.803 -0.105 0.000 0.890 18 Q CB 1.094 29.779 28.738 -0.088 0.000 1.210 18 Q HN 0.444 nan 8.270 nan 0.000 0.410 19 A N 2.921 125.648 122.820 -0.155 0.000 2.454 19 A HA 0.732 5.052 4.320 0.000 0.000 0.302 19 A C -1.216 176.256 177.584 -0.187 0.000 1.079 19 A CA -0.602 51.343 52.037 -0.154 0.000 0.731 19 A CB 1.937 20.830 19.000 -0.178 0.000 1.299 19 A HN 0.698 nan 8.150 nan 0.000 0.413 20 S N 0.933 116.540 115.700 -0.155 0.000 2.737 20 S HA 0.472 4.943 4.470 0.000 0.000 0.269 20 S C -0.809 173.718 174.600 -0.123 0.000 1.150 20 S CA -0.307 57.800 58.200 -0.154 0.000 1.077 20 S CB 0.513 63.654 63.200 -0.099 0.000 1.075 20 S HN 0.526 nan 8.310 nan 0.000 0.476 21 I N 2.162 122.620 120.570 -0.187 0.000 2.713 21 I HA 0.583 4.753 4.170 0.000 0.000 0.300 21 I C 0.660 176.822 176.117 0.075 0.000 1.009 21 I CA 0.385 61.639 61.300 -0.076 0.000 1.305 21 I CB 1.263 39.163 38.000 -0.167 0.000 1.430 21 I HN 0.503 nan 8.210 nan 0.000 0.546 22 S N 1.785 117.631 115.700 0.244 0.000 2.556 22 S HA 0.691 5.161 4.470 0.000 0.000 0.271 22 S C -1.540 173.270 174.600 0.351 0.000 1.135 22 S CA -0.614 57.778 58.200 0.320 0.000 0.858 22 S CB 1.915 65.213 63.200 0.163 0.000 1.114 22 S HN 0.823 nan 8.310 nan 0.000 0.468 23 c N 2.332 121.130 118.600 0.329 0.000 3.086 23 c HA 0.914 5.484 4.570 0.000 0.000 0.311 23 c C -1.438 172.771 174.090 0.199 0.000 1.260 23 c CA -0.538 55.906 56.329 0.191 0.000 1.426 23 c CB 1.512 44.015 42.510 -0.012 0.000 1.826 23 c HN 1.115 nan 8.230 nan 0.000 0.474 24 R N 2.577 123.162 120.500 0.142 0.000 2.621 24 R HA 0.777 5.117 4.340 0.000 0.000 0.284 24 R C -0.958 175.418 176.300 0.127 0.000 0.998 24 R CA 0.038 56.215 56.100 0.128 0.000 0.895 24 R CB 1.823 32.162 30.300 0.064 0.000 1.195 24 R HN 0.933 nan 8.270 nan 0.000 0.450 25 S N 1.540 117.335 115.700 0.158 0.000 2.608 25 S HA 0.316 4.786 4.470 0.000 0.000 0.291 25 S C 0.362 175.019 174.600 0.094 0.000 1.146 25 S CA -0.345 57.941 58.200 0.143 0.000 1.043 25 S CB 1.693 65.037 63.200 0.239 0.000 1.037 25 S HN 0.799 nan 8.310 nan 0.000 0.520 26 S N -0.375 115.373 115.700 0.080 0.000 2.540 26 S HA 0.167 4.637 4.470 0.000 0.000 0.218 26 S C 0.999 175.636 174.600 0.062 0.000 0.977 26 S CA 0.299 58.534 58.200 0.059 0.000 0.918 26 S CB -0.450 62.777 63.200 0.045 0.000 0.806 26 S HN 0.940 nan 8.310 nan 0.000 0.496 27 S N 1.489 117.245 115.700 0.093 0.000 2.874 27 S HA 0.078 4.548 4.470 0.000 0.000 0.271 27 S C 1.115 175.755 174.600 0.067 0.000 1.061 27 S CA 0.098 58.341 58.200 0.071 0.000 1.029 27 S CB -1.103 62.133 63.200 0.060 0.000 0.925 27 S HN 0.560 nan 8.310 nan 0.000 0.459 28 N N 2.306 121.056 118.700 0.083 0.000 2.413 28 N HA 0.182 4.922 4.740 0.000 0.000 0.207 28 N C 1.112 176.668 175.510 0.076 0.000 1.206 28 N CA 0.805 53.903 53.050 0.080 0.000 0.832 28 N CB -0.233 38.311 38.487 0.095 0.000 1.037 28 N HN 0.891 nan 8.380 nan 0.000 0.467 29 G N 0.393 109.232 108.800 0.065 0.000 2.176 29 G HA2 -0.266 3.694 3.960 0.000 0.000 0.252 29 G HA3 -0.266 3.694 3.960 0.000 0.000 0.252 29 G C -0.541 174.370 174.900 0.019 0.000 1.024 29 G CA -0.050 45.074 45.100 0.040 0.000 0.755 29 G HN 0.600 nan 8.290 nan 0.000 0.507 30 N N -0.744 117.971 118.700 0.025 0.000 2.242 30 N HA 0.601 5.341 4.740 0.000 0.000 0.292 30 N C -0.828 174.585 175.510 -0.162 0.000 1.125 30 N CA -0.183 52.805 53.050 -0.104 0.000 0.783 30 N CB 1.790 40.172 38.487 -0.175 0.000 1.558 30 N HN -0.001 nan 8.380 nan 0.000 0.472 31 T N 2.590 116.973 114.554 -0.286 0.000 2.749 31 T HA 0.339 4.689 4.350 0.000 0.000 0.287 31 T C -0.577 173.824 174.700 -0.498 0.000 0.970 31 T CA -0.036 61.916 62.100 -0.247 0.000 0.980 31 T CB 0.003 68.804 68.868 -0.112 0.000 0.924 31 T HN 0.241 nan 8.240 nan 0.000 0.456 32 Y N 3.837 123.976 120.300 -0.269 0.000 2.958 32 Y HA 0.411 4.961 4.550 0.000 0.000 0.336 32 Y C 0.081 175.528 175.900 -0.756 0.000 1.160 32 Y CA -0.892 56.945 58.100 -0.438 0.000 1.292 32 Y CB 0.399 38.745 38.460 -0.191 0.000 1.306 32 Y HN 0.321 nan 8.280 nan 0.000 0.547 33 L N 4.343 125.104 121.223 -0.770 0.000 2.325 33 L HA 0.560 4.900 4.340 0.000 0.000 0.281 33 L C -1.336 175.073 176.870 -0.769 0.000 1.004 33 L CA -0.423 53.926 54.840 -0.817 0.000 0.823 33 L CB 0.820 42.218 42.059 -1.101 0.000 1.236 33 L HN 0.575 nan 8.230 nan 0.000 0.415 34 H N 3.070 121.955 119.070 -0.308 0.000 2.622 34 H HA 0.484 5.040 4.556 0.000 0.000 0.363 34 H C -1.558 173.560 175.328 -0.351 0.000 1.151 34 H CA -0.358 55.542 56.048 -0.246 0.000 1.184 34 H CB 1.521 31.140 29.762 -0.238 0.000 1.643 34 H HN 0.562 nan 8.280 nan 0.000 0.531 35 W N 1.547 122.725 121.300 -0.202 0.000 2.632 35 W HA 0.476 5.136 4.660 0.001 0.000 0.328 35 W C -1.125 175.194 176.519 -0.333 0.000 1.044 35 W CA -0.512 56.772 57.345 -0.102 0.000 1.225 35 W CB 1.084 30.553 29.460 0.015 0.000 1.396 35 W HN 0.473 nan 8.180 nan 0.000 0.499 36 Y N 2.421 123.003 120.300 0.471 0.000 2.524 36 Y HA 0.605 5.155 4.550 0.000 0.000 0.344 36 Y C -0.503 175.564 175.900 0.279 0.000 1.012 36 Y CA -1.371 56.932 58.100 0.338 0.000 1.068 36 Y CB 1.485 40.149 38.460 0.341 0.000 1.249 36 Y HN 0.097 nan 8.280 nan 0.000 0.468 37 L N 2.671 124.045 121.223 0.253 0.000 2.287 37 L HA 0.451 4.791 4.340 0.000 0.000 0.287 37 L C -0.710 176.193 176.870 0.054 0.000 1.022 37 L CA -0.620 54.196 54.840 -0.040 0.000 0.814 37 L CB 1.489 43.432 42.059 -0.192 0.000 1.217 37 L HN 0.740 nan 8.230 nan 0.000 0.420 38 Q N 4.790 124.616 119.800 0.043 0.000 2.506 38 Q HA 0.334 4.674 4.340 0.000 0.000 0.242 38 Q C -0.750 175.257 176.000 0.011 0.000 1.060 38 Q CA -0.496 55.376 55.803 0.116 0.000 0.826 38 Q CB 0.588 29.547 28.738 0.369 0.000 1.169 38 Q HN 0.612 nan 8.270 nan 0.000 0.521 39 K N 2.728 123.125 120.400 -0.005 0.000 2.149 39 K HA 0.263 4.583 4.320 0.000 0.000 0.245 39 K C -2.369 174.241 176.600 0.016 0.000 1.024 39 K CA -1.591 54.692 56.287 -0.006 0.000 0.899 39 K CB 0.137 32.638 32.500 0.003 0.000 1.038 39 K HN 0.388 nan 8.250 nan 0.000 0.496 40 P HA -0.032 nan 4.420 nan 0.000 0.267 40 P C -0.137 177.177 177.300 0.024 0.000 1.205 40 P CA 0.703 63.819 63.100 0.025 0.000 0.765 40 P CB 0.452 32.169 31.700 0.027 0.000 0.828 41 G N 1.930 110.745 108.800 0.025 0.000 2.395 41 G HA2 -0.264 3.696 3.960 0.000 0.000 0.300 41 G HA3 -0.264 3.696 3.960 0.000 0.000 0.300 41 G C -0.080 174.827 174.900 0.012 0.000 0.998 41 G CA 0.067 45.177 45.100 0.018 0.000 1.046 41 G HN 0.573 nan 8.290 nan 0.000 0.513 42 Q N -1.092 118.717 119.800 0.015 0.000 2.668 42 Q HA 0.586 4.926 4.340 0.000 0.000 0.298 42 Q C 0.028 176.029 176.000 0.001 0.000 1.071 42 Q CA -0.819 54.990 55.803 0.010 0.000 0.789 42 Q CB 1.426 30.175 28.738 0.019 0.000 1.497 42 Q HN 0.253 nan 8.270 nan 0.000 0.460 43 S N 1.935 117.632 115.700 -0.004 0.000 2.579 43 S HA 0.211 4.681 4.470 0.000 0.000 0.275 43 S C -2.255 172.346 174.600 0.002 0.000 1.345 43 S CA -0.756 57.430 58.200 -0.023 0.000 1.031 43 S CB 0.013 63.204 63.200 -0.015 0.000 0.892 43 S HN 0.284 nan 8.310 nan 0.000 0.529 44 P HA 0.170 nan 4.420 nan 0.000 0.270 44 P C -0.568 176.798 177.300 0.109 0.000 1.227 44 P CA -0.025 63.087 63.100 0.021 0.000 0.788 44 P CB 0.411 31.977 31.700 -0.223 0.000 0.926 45 K N 1.309 121.874 120.400 0.276 0.000 2.581 45 K HA 0.302 4.622 4.320 0.000 0.000 0.249 45 K C -1.129 175.673 176.600 0.335 0.000 0.966 45 K CA -0.968 55.472 56.287 0.255 0.000 0.811 45 K CB 1.413 34.004 32.500 0.151 0.000 1.223 45 K HN 0.267 nan 8.250 nan 0.000 0.438 46 L N 4.595 125.954 121.223 0.228 0.000 2.499 46 L HA 0.039 4.379 4.340 0.000 0.000 0.273 46 L C 0.338 177.168 176.870 -0.066 0.000 1.195 46 L CA 0.750 55.505 54.840 -0.142 0.000 0.882 46 L CB 0.287 42.052 42.059 -0.490 0.000 1.133 46 L HN 0.794 nan 8.230 nan 0.000 0.483 47 L N 4.354 125.514 121.223 -0.107 0.000 2.547 47 L HA 0.320 4.660 4.340 0.000 0.000 0.218 47 L C 0.072 176.953 176.870 0.017 0.000 1.048 47 L CA 0.132 54.952 54.840 -0.033 0.000 0.859 47 L CB 0.250 42.287 42.059 -0.036 0.000 1.128 47 L HN 0.554 nan 8.230 nan 0.000 0.483 48 M N -0.105 119.516 119.600 0.036 0.000 2.277 48 M HA 0.285 4.765 4.480 0.000 0.000 0.282 48 M C -1.782 174.610 176.300 0.154 0.000 1.074 48 M CA -0.551 54.803 55.300 0.090 0.000 0.954 48 M CB 2.193 34.852 32.600 0.099 0.000 1.672 48 M HN -0.101 nan 8.290 nan 0.000 0.471 49 Y N -0.081 120.241 120.300 0.037 0.000 2.361 49 Y HA 0.603 5.153 4.550 0.000 0.000 0.332 49 Y C 0.149 176.076 175.900 0.045 0.000 1.101 49 Y CA -1.612 56.566 58.100 0.130 0.000 1.137 49 Y CB 0.605 39.119 38.460 0.090 0.000 1.207 49 Y HN 0.721 nan 8.280 nan 0.000 0.463 50 K N 2.972 123.392 120.400 0.032 0.000 5.163 50 K HA -0.231 4.090 4.320 0.000 0.000 0.320 50 K C 0.583 177.060 176.600 -0.205 0.000 0.822 50 K CA 0.789 56.942 56.287 -0.224 0.000 0.981 50 K CB -1.053 31.302 32.500 -0.242 0.000 1.877 50 K HN 0.843 nan 8.250 nan 0.000 0.400 51 V N -0.903 118.900 119.914 -0.185 0.000 0.523 51 V HA -0.481 3.639 4.120 0.000 0.000 0.092 51 V C 1.333 177.410 176.094 -0.027 0.000 2.217 51 V CA 2.688 64.951 62.300 -0.062 0.000 3.561 51 V CB -1.152 30.668 31.823 -0.006 0.000 0.853 51 V HN 0.980 nan 8.190 nan 0.000 0.890 52 S N -1.172 114.468 115.700 -0.100 0.000 2.754 52 S HA 0.319 4.789 4.470 0.000 0.000 0.247 52 S C -0.028 174.462 174.600 -0.183 0.000 1.031 52 S CA -0.329 57.813 58.200 -0.098 0.000 1.014 52 S CB 0.045 63.208 63.200 -0.061 0.000 0.918 52 S HN 0.695 nan 8.310 nan 0.000 0.519 53 N N 2.388 120.884 118.700 -0.340 0.000 2.446 53 N HA 0.358 5.098 4.740 0.000 0.000 0.265 53 N C -0.726 174.548 175.510 -0.393 0.000 0.975 53 N CA -0.485 52.246 53.050 -0.531 0.000 0.928 53 N CB 1.365 39.107 38.487 -1.241 0.000 1.160 53 N HN 0.192 nan 8.380 nan 0.000 0.495 54 R N 0.955 121.358 120.500 -0.163 0.000 2.638 54 R HA 0.047 4.387 4.340 0.000 0.000 0.268 54 R C 0.230 176.613 176.300 0.138 0.000 1.006 54 R CA 0.202 56.287 56.100 -0.026 0.000 1.088 54 R CB 0.076 30.371 30.300 -0.008 0.000 0.950 54 R HN 0.440 nan 8.270 nan 0.000 0.419 55 F N 1.631 121.586 119.950 0.008 0.000 2.291 55 F HA 0.315 4.843 4.527 0.000 0.000 0.305 55 F C -0.099 175.626 175.800 -0.124 0.000 1.171 55 F CA -1.457 56.530 58.000 -0.022 0.000 1.090 55 F CB 0.427 39.431 39.000 0.008 0.000 1.436 55 F HN 0.352 nan 8.300 nan 0.000 0.509 56 Y N 1.370 121.343 120.300 -0.546 0.000 2.359 56 Y HA 0.418 4.968 4.550 0.000 0.000 0.330 56 Y C 1.162 176.980 175.900 -0.136 0.000 1.143 56 Y CA 0.516 58.416 58.100 -0.332 0.000 1.318 56 Y CB 0.354 38.533 38.460 -0.470 0.000 1.234 56 Y HN 0.772 nan 8.280 nan 0.000 0.522 57 G N 0.059 108.911 108.800 0.086 0.000 4.024 57 G HA2 -0.295 3.665 3.960 0.000 0.000 0.206 57 G HA3 -0.295 3.665 3.960 0.000 0.000 0.206 57 G C -0.189 174.738 174.900 0.045 0.000 1.608 57 G CA -0.423 44.716 45.100 0.065 0.000 1.221 57 G HN 0.612 nan 8.290 nan 0.000 0.623 58 V N 5.042 124.965 119.914 0.015 0.000 2.889 58 V HA 0.175 4.295 4.120 0.000 0.000 0.293 58 V C -0.696 175.409 176.094 0.019 0.000 1.273 58 V CA 0.914 63.168 62.300 -0.077 0.000 1.365 58 V CB 0.114 31.858 31.823 -0.133 0.000 0.837 58 V HN 0.644 nan 8.190 nan 0.000 0.492 59 P HA 0.320 nan 4.420 nan 0.000 0.281 59 P C 0.126 177.562 177.300 0.225 0.000 1.264 59 P CA -0.644 62.567 63.100 0.185 0.000 0.824 59 P CB 0.965 32.794 31.700 0.217 0.000 1.092 60 D N 0.397 120.875 120.400 0.131 0.000 2.271 60 D HA -0.194 4.446 4.640 0.000 0.000 0.207 60 D C 1.656 178.005 176.300 0.082 0.000 0.983 60 D CA 1.117 55.169 54.000 0.088 0.000 0.878 60 D CB -0.499 40.330 40.800 0.048 0.000 0.920 60 D HN 0.462 nan 8.370 nan 0.000 0.479 61 R N -0.597 119.963 120.500 0.101 0.000 2.341 61 R HA -0.049 4.291 4.340 0.000 0.000 0.213 61 R C -0.198 176.038 176.300 -0.105 0.000 1.082 61 R CA 0.387 56.473 56.100 -0.023 0.000 1.017 61 R CB -0.031 30.239 30.300 -0.051 0.000 0.860 61 R HN -0.007 nan 8.270 nan 0.000 0.473 62 F N -0.988 118.932 119.950 -0.049 0.000 2.480 62 F HA 0.435 4.962 4.527 0.000 0.000 0.329 62 F C 0.027 175.764 175.800 -0.105 0.000 1.091 62 F CA -0.651 57.296 58.000 -0.088 0.000 0.972 62 F CB 2.248 41.206 39.000 -0.071 0.000 1.150 62 F HN -0.252 nan 8.300 nan 0.000 0.467 63 S N 0.179 115.885 115.700 0.009 0.000 2.599 63 S HA 0.889 5.360 4.470 0.000 0.000 0.287 63 S C -0.510 174.034 174.600 -0.092 0.000 1.105 63 S CA -0.983 57.194 58.200 -0.038 0.000 0.899 63 S CB 2.154 65.322 63.200 -0.053 0.000 1.100 63 S HN 0.930 nan 8.310 nan 0.000 0.482 64 G N 0.637 109.402 108.800 -0.059 0.000 2.638 64 G HA2 0.707 4.667 3.960 0.000 0.000 0.302 64 G HA3 0.707 4.667 3.960 0.000 0.000 0.302 64 G C -0.865 174.064 174.900 0.048 0.000 1.365 64 G CA -0.541 44.544 45.100 -0.025 0.000 0.987 64 G HN 0.984 nan 8.290 nan 0.000 0.495 65 S N -0.351 115.429 115.700 0.134 0.000 2.727 65 S HA 0.967 5.437 4.470 0.000 0.000 0.278 65 S C 0.043 174.787 174.600 0.240 0.000 1.186 65 S CA 0.084 58.364 58.200 0.134 0.000 0.836 65 S CB 1.471 64.705 63.200 0.057 0.000 1.186 65 S HN 2.678 nan 8.310 nan 0.000 0.499 66 G N -0.265 108.613 108.800 0.130 0.000 2.408 66 G HA2 0.432 4.392 3.960 0.000 0.000 0.682 66 G HA3 0.432 4.392 3.960 0.000 0.000 0.682 66 G C -0.600 174.272 174.900 -0.047 0.000 1.303 66 G CA 0.035 45.130 45.100 -0.010 0.000 0.966 66 G HN 1.985 nan 8.290 nan 0.000 0.560 67 S N -1.414 114.097 115.700 -0.315 0.000 2.565 67 S HA 0.779 5.249 4.470 0.000 0.000 0.269 67 S C 1.292 175.683 174.600 -0.348 0.000 1.153 67 S CA 1.205 59.300 58.200 -0.175 0.000 0.835 67 S CB 1.004 64.160 63.200 -0.073 0.000 1.122 67 S HN 2.961 nan 8.310 nan 0.000 0.462 68 G N 2.644 111.381 108.800 -0.106 0.000 5.218 68 G HA2 -0.328 3.633 3.960 0.000 0.000 0.342 68 G HA3 -0.328 3.633 3.960 0.000 0.000 0.342 68 G C 0.850 175.706 174.900 -0.072 0.000 1.391 68 G CA 1.404 46.475 45.100 -0.048 0.000 1.096 68 G HN 1.380 nan 8.290 nan 0.000 0.831 69 T N 0.700 115.095 114.554 -0.264 0.000 3.058 69 T HA 0.416 4.767 4.350 0.000 0.000 0.278 69 T C -0.608 173.816 174.700 -0.458 0.000 0.974 69 T CA 0.609 62.593 62.100 -0.194 0.000 0.893 69 T CB 0.545 69.377 68.868 -0.059 0.000 1.138 69 T HN 0.418 nan 8.240 nan 0.000 0.529 70 D N 0.740 120.597 120.400 -0.906 0.000 2.629 70 D HA 0.626 5.266 4.640 0.000 0.000 0.250 70 D C -1.087 174.676 176.300 -0.896 0.000 1.126 70 D CA -0.245 53.352 54.000 -0.672 0.000 0.852 70 D CB 1.243 41.856 40.800 -0.312 0.000 1.335 70 D HN 0.073 nan 8.370 nan 0.000 0.518 71 F N -0.041 119.960 119.950 0.085 0.000 2.629 71 F HA 0.696 5.223 4.527 -0.000 0.000 0.316 71 F C 0.086 176.041 175.800 0.257 0.000 1.081 71 F CA -0.767 57.328 58.000 0.158 0.000 0.954 71 F CB 2.322 41.427 39.000 0.174 0.000 1.337 71 F HN -0.074 nan 8.300 nan 0.000 0.474 72 T N 2.305 117.135 114.554 0.460 0.000 3.071 72 T HA 0.477 4.827 4.350 0.000 0.000 0.311 72 T C -1.691 173.019 174.700 0.016 0.000 1.042 72 T CA -0.430 61.822 62.100 0.253 0.000 1.028 72 T CB 1.809 70.739 68.868 0.102 0.000 1.068 72 T HN 0.502 nan 8.240 nan 0.000 0.451 73 L N 2.780 123.775 121.223 -0.380 0.000 2.307 73 L HA 0.773 5.113 4.340 0.000 0.000 0.282 73 L C -0.557 176.053 176.870 -0.434 0.000 1.051 73 L CA -0.089 54.276 54.840 -0.793 0.000 0.804 73 L CB 0.745 41.771 42.059 -1.722 0.000 1.197 73 L HN 0.363 nan 8.230 nan 0.000 0.431 74 K N 5.609 125.816 120.400 -0.322 0.000 2.507 74 K HA 0.480 4.801 4.320 0.000 0.000 0.251 74 K C -1.519 174.896 176.600 -0.309 0.000 0.943 74 K CA -0.416 55.714 56.287 -0.260 0.000 0.794 74 K CB 1.512 33.909 32.500 -0.170 0.000 1.188 74 K HN 0.617 nan 8.250 nan 0.000 0.428 75 I N 2.053 122.385 120.570 -0.396 0.000 2.336 75 I HA 0.180 4.350 4.170 0.000 0.000 0.292 75 I C 1.417 177.322 176.117 -0.354 0.000 0.991 75 I CA -0.228 60.727 61.300 -0.576 0.000 1.227 75 I CB 1.884 39.483 38.000 -0.669 0.000 1.366 75 I HN 0.510 nan 8.210 nan 0.000 0.466 76 S N 4.494 120.019 115.700 -0.291 0.000 2.355 76 S HA 0.058 4.528 4.470 0.000 0.000 0.210 76 S C 0.871 175.377 174.600 -0.157 0.000 1.035 76 S CA 0.985 59.077 58.200 -0.180 0.000 1.011 76 S CB -0.017 63.105 63.200 -0.130 0.000 1.000 76 S HN 0.538 nan 8.310 nan 0.000 0.423 77 R N 1.685 122.099 120.500 -0.144 0.000 2.230 77 R HA 0.380 4.720 4.340 0.000 0.000 0.337 77 R C -1.034 175.188 176.300 -0.130 0.000 1.063 77 R CA -0.275 55.761 56.100 -0.106 0.000 0.935 77 R CB 0.870 31.127 30.300 -0.071 0.000 1.121 77 R HN 0.111 nan 8.270 nan 0.000 0.486 78 V N 3.227 123.065 119.914 -0.126 0.000 2.763 78 V HA -0.019 4.101 4.120 0.000 0.000 0.306 78 V C 0.649 176.711 176.094 -0.054 0.000 1.059 78 V CA 0.538 62.769 62.300 -0.115 0.000 1.138 78 V CB 0.830 32.601 31.823 -0.088 0.000 0.940 78 V HN 0.736 nan 8.190 nan 0.000 0.489 79 E N 1.605 121.795 120.200 -0.017 0.000 2.410 79 E HA 0.614 4.964 4.350 0.000 0.000 0.269 79 E C 0.846 177.469 176.600 0.038 0.000 0.937 79 E CA -0.379 56.028 56.400 0.012 0.000 0.793 79 E CB 1.746 31.461 29.700 0.024 0.000 1.314 79 E HN 0.585 nan 8.360 nan 0.000 0.447 80 A N 0.712 123.553 122.820 0.035 0.000 1.986 80 A HA -0.241 4.079 4.320 0.000 0.000 0.220 80 A C 1.706 179.326 177.584 0.060 0.000 1.171 80 A CA 1.714 53.776 52.037 0.042 0.000 0.640 80 A CB -0.375 18.643 19.000 0.030 0.000 0.811 80 A HN 0.658 nan 8.150 nan 0.000 0.451 81 E N -0.304 119.940 120.200 0.073 0.000 2.511 81 E HA -0.113 4.237 4.350 0.000 0.000 0.196 81 E C 0.119 176.798 176.600 0.132 0.000 1.066 81 E CA 0.731 57.185 56.400 0.091 0.000 0.871 81 E CB -0.009 29.747 29.700 0.093 0.000 0.863 81 E HN 0.652 nan 8.360 nan 0.000 0.520 82 D N 0.015 120.516 120.400 0.168 0.000 2.369 82 D HA 0.015 4.655 4.640 0.000 0.000 0.211 82 D C 0.122 176.558 176.300 0.227 0.000 1.077 82 D CA -0.152 54.011 54.000 0.270 0.000 0.842 82 D CB 0.349 41.374 40.800 0.374 0.000 0.947 82 D HN 0.073 nan 8.370 nan 0.000 0.509 83 L N 1.339 122.648 121.223 0.144 0.000 2.513 83 L HA 0.394 4.734 4.340 0.000 0.000 0.272 83 L C 1.203 178.109 176.870 0.059 0.000 1.187 83 L CA 0.763 55.678 54.840 0.126 0.000 0.895 83 L CB 0.370 42.481 42.059 0.086 0.000 1.147 83 L HN 0.086 nan 8.230 nan 0.000 0.483 84 G N 3.430 112.246 108.800 0.026 0.000 2.340 84 G HA2 0.371 4.331 3.960 0.000 0.000 0.299 84 G HA3 0.371 4.331 3.960 0.000 0.000 0.299 84 G C -1.477 173.329 174.900 -0.156 0.000 1.291 84 G CA -0.911 44.129 45.100 -0.100 0.000 0.841 84 G HN 0.323 nan 8.290 nan 0.000 0.500 85 I N 0.632 121.040 120.570 -0.270 0.000 2.353 85 I HA 0.372 4.542 4.170 0.000 0.000 0.293 85 I C -0.945 174.821 176.117 -0.584 0.000 0.992 85 I CA -0.633 60.434 61.300 -0.387 0.000 1.268 85 I CB 1.270 38.930 38.000 -0.568 0.000 1.387 85 I HN 0.332 nan 8.210 nan 0.000 0.478 86 Y N 6.038 126.183 120.300 -0.258 0.000 2.335 86 Y HA 0.490 5.040 4.550 0.000 0.000 0.339 86 Y C -0.334 175.556 175.900 -0.017 0.000 0.987 86 Y CA -0.428 57.681 58.100 0.014 0.000 1.140 86 Y CB 0.799 39.385 38.460 0.210 0.000 1.173 86 Y HN 0.295 nan 8.280 nan 0.000 0.486 87 F N 1.876 122.093 119.950 0.445 0.000 2.523 87 F HA 0.701 5.228 4.527 0.000 0.000 0.329 87 F C -0.125 175.822 175.800 0.246 0.000 1.061 87 F CA -1.333 56.863 58.000 0.327 0.000 0.967 87 F CB 1.295 40.475 39.000 0.301 0.000 1.218 87 F HN 0.463 nan 8.300 nan 0.000 0.480 88 c N 0.086 118.807 118.600 0.202 0.000 2.498 88 c HA 0.913 5.483 4.570 0.000 0.000 0.316 88 c C -0.455 173.594 174.090 -0.068 0.000 1.209 88 c CA -0.847 55.325 56.329 -0.263 0.000 1.518 88 c CB 0.373 42.350 42.510 -0.888 0.000 2.147 88 c HN 0.918 nan 8.230 nan 0.000 0.483 89 S N 2.152 117.783 115.700 -0.115 0.000 2.634 89 S HA 0.882 5.352 4.470 0.000 0.000 0.296 89 S C -1.169 173.276 174.600 -0.259 0.000 1.104 89 S CA -0.571 57.480 58.200 -0.248 0.000 0.920 89 S CB 1.692 64.585 63.200 -0.513 0.000 1.111 89 S HN 1.155 nan 8.310 nan 0.000 0.493 90 Q N -0.264 119.382 119.800 -0.258 0.000 2.353 90 Q HA 0.715 5.055 4.340 0.000 0.000 0.268 90 Q C -0.397 175.525 176.000 -0.132 0.000 1.045 90 Q CA -0.682 54.986 55.803 -0.225 0.000 0.811 90 Q CB 1.703 30.316 28.738 -0.208 0.000 1.305 90 Q HN 0.622 nan 8.270 nan 0.000 0.447 91 S N 0.663 116.342 115.700 -0.034 0.000 2.554 91 S HA 0.120 4.590 4.470 0.000 0.000 0.226 91 S C 0.651 175.157 174.600 -0.157 0.000 0.980 91 S CA -0.072 58.090 58.200 -0.063 0.000 0.939 91 S CB 0.084 63.277 63.200 -0.013 0.000 0.832 91 S HN 0.522 nan 8.310 nan 0.000 0.486 92 S N 1.788 117.395 115.700 -0.154 0.000 2.419 92 S HA 0.008 4.478 4.470 0.000 0.000 0.233 92 S C 0.316 174.702 174.600 -0.357 0.000 1.016 92 S CA 0.889 58.942 58.200 -0.245 0.000 0.974 92 S CB -0.207 62.801 63.200 -0.321 0.000 0.786 92 S HN 0.649 nan 8.310 nan 0.000 0.492 93 H N -0.775 118.272 119.070 -0.038 0.000 2.747 93 H HA 0.485 5.042 4.556 0.000 0.000 0.371 93 H C -0.499 174.797 175.328 -0.054 0.000 1.161 93 H CA -1.045 54.980 56.048 -0.037 0.000 1.167 93 H CB 1.047 30.797 29.762 -0.020 0.000 1.732 93 H HN -0.133 nan 8.280 nan 0.000 0.544 94 V N 4.342 124.307 119.914 0.085 0.000 2.649 94 V HA 0.164 4.284 4.120 0.000 0.000 0.292 94 V C -1.477 174.626 176.094 0.016 0.000 1.055 94 V CA -1.104 61.206 62.300 0.017 0.000 1.023 94 V CB 0.795 32.619 31.823 0.002 0.000 0.992 94 V HN 0.668 nan 8.190 nan 0.000 0.480 95 P HA 0.326 nan 4.420 nan 0.000 0.274 95 P C -2.805 174.472 177.300 -0.038 0.000 1.237 95 P CA -1.671 61.418 63.100 -0.019 0.000 0.793 95 P CB 0.092 31.785 31.700 -0.012 0.000 0.977 96 P HA 0.035 nan 4.420 nan 0.000 0.266 96 P C -0.155 177.041 177.300 -0.174 0.000 1.186 96 P CA 0.692 63.702 63.100 -0.152 0.000 0.767 96 P CB 0.114 31.698 31.700 -0.193 0.000 0.820 97 T N -0.750 113.652 114.554 -0.253 0.000 2.903 97 T HA 0.716 5.066 4.350 0.000 0.000 0.299 97 T C -0.754 173.721 174.700 -0.375 0.000 1.093 97 T CA -0.658 61.329 62.100 -0.188 0.000 1.002 97 T CB 0.823 69.654 68.868 -0.061 0.000 1.127 97 T HN 0.015 nan 8.240 nan 0.000 0.488 98 F N 0.083 120.013 119.950 -0.033 0.000 2.518 98 F HA 0.798 5.325 4.527 -0.000 0.000 0.338 98 F C 1.129 176.935 175.800 0.010 0.000 1.065 98 F CA -0.561 57.422 58.000 -0.027 0.000 1.012 98 F CB 1.675 40.606 39.000 -0.115 0.000 1.297 98 F HN 1.008 nan 8.300 nan 0.000 0.489 99 G N -0.783 108.178 108.800 0.268 0.000 2.454 99 G HA2 0.438 4.398 3.960 0.000 0.000 0.329 99 G HA3 0.438 4.398 3.960 0.000 0.000 0.329 99 G C 0.676 175.755 174.900 0.298 0.000 1.177 99 G CA -0.475 44.748 45.100 0.205 0.000 0.951 99 G HN 0.914 nan 8.290 nan 0.000 0.485 100 G N -0.808 108.127 108.800 0.226 0.000 2.564 100 G HA2 0.412 4.372 3.960 0.000 0.000 0.216 100 G HA3 0.412 4.372 3.960 0.000 0.000 0.216 100 G C 1.143 176.229 174.900 0.310 0.000 1.124 100 G CA 1.093 46.340 45.100 0.245 0.000 0.764 100 G HN 2.039 nan 8.290 nan 0.000 0.550 101 G N -1.563 107.416 108.800 0.298 0.000 2.758 101 G HA2 0.284 4.244 3.960 0.000 0.000 0.686 101 G HA3 0.284 4.244 3.960 0.000 0.000 0.686 101 G C -0.160 174.762 174.900 0.037 0.000 1.389 101 G CA 0.139 45.260 45.100 0.035 0.000 0.845 101 G HN 1.589 nan 8.290 nan 0.000 0.572 102 T N -1.255 113.316 114.554 0.029 0.000 2.928 102 T HA 0.698 5.048 4.350 0.000 0.000 0.296 102 T C -0.367 174.375 174.700 0.070 0.000 1.000 102 T CA -0.804 61.333 62.100 0.063 0.000 0.989 102 T CB 1.906 70.837 68.868 0.105 0.000 1.005 102 T HN 0.858 nan 8.240 nan 0.000 0.442 103 K N 3.294 123.718 120.400 0.040 0.000 2.172 103 K HA 0.500 4.820 4.320 0.000 0.000 0.276 103 K C -0.675 175.996 176.600 0.118 0.000 1.013 103 K CA -0.972 55.351 56.287 0.060 0.000 0.913 103 K CB 1.480 33.993 32.500 0.022 0.000 1.055 103 K HN 0.520 nan 8.250 nan 0.000 0.461 104 L N 2.751 124.083 121.223 0.182 0.000 2.265 104 L HA 0.176 4.516 4.340 0.000 0.000 0.288 104 L C 0.145 177.092 176.870 0.129 0.000 1.058 104 L CA 0.442 55.381 54.840 0.165 0.000 0.809 104 L CB 0.564 42.768 42.059 0.242 0.000 1.179 104 L HN 0.536 nan 8.230 nan 0.000 0.429 105 E N 4.429 124.700 120.200 0.118 0.000 2.221 105 E HA 0.407 4.757 4.350 0.000 0.000 0.268 105 E C -0.677 176.001 176.600 0.130 0.000 0.933 105 E CA -0.939 55.545 56.400 0.139 0.000 0.809 105 E CB 2.551 32.355 29.700 0.174 0.000 1.190 105 E HN 0.428 nan 8.360 nan 0.000 0.406 106 I N 2.109 122.750 120.570 0.118 0.000 2.519 106 I HA 0.021 4.191 4.170 0.000 0.000 0.287 106 I C 0.306 176.488 176.117 0.109 0.000 1.047 106 I CA -0.362 60.985 61.300 0.078 0.000 1.381 106 I CB 0.690 38.705 38.000 0.025 0.000 1.417 106 I HN 0.254 nan 8.210 nan 0.000 0.540 107 K N 7.767 128.192 120.400 0.041 0.000 2.234 107 K HA 0.464 4.784 4.320 0.000 0.000 0.282 107 K C -0.698 175.781 176.600 -0.200 0.000 1.039 107 K CA -0.168 56.111 56.287 -0.014 0.000 0.928 107 K CB 0.795 33.300 32.500 0.007 0.000 1.039 107 K HN 0.717 nan 8.250 nan 0.000 0.470 108 R N 1.863 122.043 120.500 -0.533 0.000 2.728 108 R HA 0.601 4.941 4.340 0.000 0.000 0.274 108 R C -1.401 174.479 176.300 -0.700 0.000 1.032 108 R CA -0.598 55.182 56.100 -0.532 0.000 0.866 108 R CB 0.232 30.285 30.300 -0.413 0.000 1.263 108 R HN 0.517 nan 8.270 nan 0.000 0.475 109 A N 2.039 124.666 122.820 -0.322 0.000 2.547 109 A HA 0.020 4.340 4.320 0.000 0.000 0.269 109 A C -0.555 176.990 177.584 -0.065 0.000 1.041 109 A CA 0.811 52.757 52.037 -0.153 0.000 0.855 109 A CB -0.924 18.025 19.000 -0.084 0.000 0.934 109 A HN 0.622 nan 8.150 nan 0.000 0.521 110 D N 1.211 121.649 120.400 0.063 0.000 2.752 110 D HA 0.274 4.914 4.640 0.000 0.000 0.225 110 D C 0.490 176.926 176.300 0.226 0.000 1.104 110 D CA 2.026 56.167 54.000 0.235 0.000 0.832 110 D CB 0.302 41.226 40.800 0.207 0.000 1.161 110 D HN 0.822 nan 8.370 nan 0.000 0.505 111 A N 1.455 124.476 122.820 0.335 0.000 2.380 111 A HA 0.834 5.154 4.320 0.000 0.000 0.315 111 A C -0.605 177.161 177.584 0.304 0.000 1.101 111 A CA -0.513 51.677 52.037 0.255 0.000 0.771 111 A CB 1.766 20.895 19.000 0.214 0.000 1.287 111 A HN 0.569 nan 8.150 nan 0.000 0.436 112 A N 1.342 124.281 122.820 0.200 0.000 2.320 112 A HA 0.834 5.154 4.320 0.000 0.000 0.334 112 A C -2.825 174.801 177.584 0.070 0.000 1.147 112 A CA -1.919 50.204 52.037 0.144 0.000 0.820 112 A CB 0.308 19.390 19.000 0.136 0.000 1.218 112 A HN 0.522 nan 8.150 nan 0.000 0.482 113 P HA 0.157 nan 4.420 nan 0.000 0.266 113 P C -0.363 176.935 177.300 -0.003 0.000 1.215 113 P CA 0.416 63.469 63.100 -0.078 0.000 0.763 113 P CB 0.326 31.835 31.700 -0.317 0.000 0.806 114 T N 3.673 118.256 114.554 0.048 0.000 3.185 114 T HA 0.134 4.484 4.350 0.000 0.000 0.287 114 T C 0.429 175.149 174.700 0.034 0.000 1.051 114 T CA -0.143 61.981 62.100 0.038 0.000 1.051 114 T CB -0.296 68.605 68.868 0.055 0.000 1.034 114 T HN 0.155 nan 8.240 nan 0.000 0.685 115 V N 4.156 124.064 119.914 -0.010 0.000 2.555 115 V HA 0.439 4.559 4.120 0.000 0.000 0.286 115 V C -0.073 176.008 176.094 -0.022 0.000 1.044 115 V CA 0.283 62.569 62.300 -0.023 0.000 1.026 115 V CB 1.075 32.847 31.823 -0.085 0.000 0.981 115 V HN 0.832 nan 8.190 nan 0.000 0.480 116 S N 7.092 122.788 115.700 -0.008 0.000 2.571 116 S HA 0.600 5.070 4.470 0.000 0.000 0.284 116 S C -0.720 173.711 174.600 -0.281 0.000 1.128 116 S CA -0.405 57.711 58.200 -0.140 0.000 0.970 116 S CB 1.633 64.805 63.200 -0.046 0.000 1.039 116 S HN 0.832 nan 8.310 nan 0.000 0.485 117 I N 2.868 123.167 120.570 -0.451 0.000 2.465 117 I HA 0.702 4.872 4.170 0.000 0.000 0.291 117 I C -2.002 173.821 176.117 -0.491 0.000 1.014 117 I CA -1.010 60.111 61.300 -0.297 0.000 1.093 117 I CB 0.851 38.827 38.000 -0.041 0.000 1.267 117 I HN 0.550 nan 8.210 nan 0.000 0.431 118 F N 7.677 127.598 119.950 -0.049 0.000 2.529 118 F HA 0.608 5.135 4.527 0.000 0.000 0.320 118 F C -2.317 173.312 175.800 -0.286 0.000 1.118 118 F CA -2.314 55.588 58.000 -0.163 0.000 0.915 118 F CB 1.546 40.456 39.000 -0.150 0.000 1.161 118 F HN 0.255 nan 8.300 nan 0.000 0.445 119 P HA 0.271 nan 4.420 nan 0.000 0.282 119 P C -2.738 174.373 177.300 -0.315 0.000 1.249 119 P CA -2.061 60.675 63.100 -0.608 0.000 0.806 119 P CB 0.658 31.613 31.700 -1.243 0.000 0.984 120 P HA 0.014 nan 4.420 nan 0.000 0.263 120 P C 0.640 177.802 177.300 -0.230 0.000 1.247 120 P CA 0.279 63.163 63.100 -0.360 0.000 0.876 120 P CB -0.395 30.927 31.700 -0.630 0.000 0.928 121 S N 2.240 117.847 115.700 -0.155 0.000 2.553 121 S HA -0.056 4.414 4.470 0.000 0.000 0.271 121 S C 1.652 176.208 174.600 -0.073 0.000 1.362 121 S CA 0.351 58.495 58.200 -0.094 0.000 1.010 121 S CB 0.060 63.214 63.200 -0.077 0.000 0.865 121 S HN 0.455 nan 8.310 nan 0.000 0.543 122 S N 1.738 117.414 115.700 -0.040 0.000 2.380 122 S HA -0.301 4.169 4.470 0.000 0.000 0.229 122 S C 1.513 176.097 174.600 -0.026 0.000 1.050 122 S CA 1.818 60.006 58.200 -0.020 0.000 1.100 122 S CB -1.271 61.922 63.200 -0.012 0.000 0.984 122 S HN 0.853 nan 8.310 nan 0.000 0.434 123 E N 1.319 121.499 120.200 -0.033 0.000 2.049 123 E HA -0.200 4.150 4.350 0.000 0.000 0.198 123 E C 2.355 178.930 176.600 -0.041 0.000 1.007 123 E CA 1.666 58.046 56.400 -0.033 0.000 0.809 123 E CB -0.396 29.282 29.700 -0.035 0.000 0.749 123 E HN 0.761 nan 8.360 nan 0.000 0.450 124 Q N -0.255 119.508 119.800 -0.061 0.000 2.079 124 Q HA -0.163 4.177 4.340 0.000 0.000 0.200 124 Q C 1.984 177.945 176.000 -0.064 0.000 0.974 124 Q CA 0.913 56.672 55.803 -0.073 0.000 0.840 124 Q CB -0.072 28.598 28.738 -0.112 0.000 0.898 124 Q HN 0.187 nan 8.270 nan 0.000 0.430 125 L N 0.294 121.481 121.223 -0.060 0.000 2.042 125 L HA -0.199 4.142 4.340 0.000 0.000 0.210 125 L C 2.293 179.160 176.870 -0.005 0.000 1.076 125 L CA 1.977 56.800 54.840 -0.028 0.000 0.749 125 L CB -0.991 41.069 42.059 0.002 0.000 0.893 125 L HN 0.262 nan 8.230 nan 0.000 0.432 126 T N -0.850 113.699 114.554 -0.008 0.000 2.635 126 T HA -0.184 4.166 4.350 0.000 0.000 0.267 126 T C 1.826 176.522 174.700 -0.007 0.000 1.040 126 T CA 1.783 63.881 62.100 -0.003 0.000 1.156 126 T CB -0.355 68.509 68.868 -0.006 0.000 0.863 126 T HN 0.558 nan 8.240 nan 0.000 0.430 127 S N 0.339 116.029 115.700 -0.016 0.000 2.547 127 S HA 0.227 4.697 4.470 0.000 0.000 0.235 127 S C 1.848 176.441 174.600 -0.012 0.000 0.980 127 S CA 0.711 58.902 58.200 -0.015 0.000 0.941 127 S CB -0.382 62.804 63.200 -0.023 0.000 0.763 127 S HN 0.819 nan 8.310 nan 0.000 0.532 128 G N 0.195 108.990 108.800 -0.009 0.000 2.176 128 G HA2 -0.066 3.894 3.960 0.000 0.000 0.232 128 G HA3 -0.066 3.894 3.960 0.000 0.000 0.232 128 G C 0.255 175.151 174.900 -0.007 0.000 0.986 128 G CA -0.231 44.869 45.100 0.000 0.000 0.643 128 G HN 1.000 nan 8.290 nan 0.000 0.522 129 G N -1.027 107.754 108.800 -0.032 0.000 2.753 129 G HA2 0.948 4.908 3.960 0.000 0.000 0.285 129 G HA3 0.948 4.908 3.960 0.000 0.000 0.285 129 G C -0.302 174.538 174.900 -0.100 0.000 1.344 129 G CA 0.023 45.092 45.100 -0.052 0.000 1.050 129 G HN 1.817 nan 8.290 nan 0.000 0.532 130 A N -0.362 122.364 122.820 -0.156 0.000 2.495 130 A HA 0.599 4.919 4.320 0.000 0.000 0.297 130 A C -0.532 176.863 177.584 -0.314 0.000 1.036 130 A CA -0.412 51.436 52.037 -0.315 0.000 0.982 130 A CB 0.571 19.273 19.000 -0.498 0.000 1.476 130 A HN 0.865 nan 8.150 nan 0.000 0.393 131 S N 0.929 116.458 115.700 -0.286 0.000 2.489 131 S HA 0.679 5.149 4.470 0.000 0.000 0.291 131 S C 0.148 174.580 174.600 -0.280 0.000 1.151 131 S CA -0.567 57.482 58.200 -0.251 0.000 1.082 131 S CB 1.547 64.637 63.200 -0.184 0.000 1.019 131 S HN 0.788 nan 8.310 nan 0.000 0.492 132 V N 3.048 122.794 119.914 -0.280 0.000 2.630 132 V HA 0.646 4.766 4.120 0.000 0.000 0.305 132 V C -0.371 175.707 176.094 -0.026 0.000 1.046 132 V CA -0.652 61.566 62.300 -0.136 0.000 0.934 132 V CB 1.690 33.477 31.823 -0.060 0.000 1.003 132 V HN 0.659 nan 8.190 nan 0.000 0.451 133 V N 2.417 122.409 119.914 0.129 0.000 2.686 133 V HA 0.382 4.502 4.120 0.000 0.000 0.306 133 V C -0.628 175.582 176.094 0.193 0.000 1.065 133 V CA -0.501 61.844 62.300 0.074 0.000 0.894 133 V CB 1.901 33.585 31.823 -0.231 0.000 1.004 133 V HN 1.036 nan 8.190 nan 0.000 0.424 134 c N 6.330 125.027 118.600 0.162 0.000 2.281 134 c HA 0.736 5.306 4.570 0.000 0.000 0.323 134 c C -0.526 173.533 174.090 -0.051 0.000 1.270 134 c CA -0.606 55.752 56.329 0.049 0.000 1.559 134 c CB -0.631 41.861 42.510 -0.029 0.000 2.239 134 c HN 0.653 nan 8.230 nan 0.000 0.488 135 F N 5.542 125.633 119.950 0.235 0.000 2.404 135 F HA 0.536 5.063 4.527 0.000 0.000 0.345 135 F C 0.364 176.196 175.800 0.054 0.000 1.110 135 F CA -0.629 57.459 58.000 0.147 0.000 1.130 135 F CB 1.002 40.116 39.000 0.189 0.000 1.129 135 F HN 0.349 nan 8.300 nan 0.000 0.500 136 L N 4.833 126.174 121.223 0.197 0.000 2.335 136 L HA 0.374 4.714 4.340 0.000 0.000 0.268 136 L C -0.695 176.271 176.870 0.160 0.000 1.037 136 L CA -0.264 54.595 54.840 0.031 0.000 0.895 136 L CB 0.063 42.048 42.059 -0.124 0.000 1.266 136 L HN 0.565 nan 8.230 nan 0.000 0.439 137 N N 0.958 119.767 118.700 0.182 0.000 2.432 137 N HA 0.371 5.112 4.740 0.000 0.000 0.292 137 N C -0.129 175.545 175.510 0.273 0.000 1.193 137 N CA -0.766 52.420 53.050 0.226 0.000 0.878 137 N CB 0.999 39.557 38.487 0.118 0.000 1.252 137 N HN 0.250 nan 8.380 nan 0.000 0.520 138 N N -0.564 118.244 118.700 0.181 0.000 2.714 138 N HA -0.209 4.532 4.740 0.000 0.000 0.252 138 N C -1.307 174.309 175.510 0.178 0.000 1.014 138 N CA 0.712 53.827 53.050 0.108 0.000 0.735 138 N CB -1.458 37.072 38.487 0.072 0.000 0.924 138 N HN 0.441 nan 8.380 nan 0.000 0.540 139 F N -2.073 117.892 119.950 0.026 0.000 2.509 139 F HA 0.817 5.344 4.527 -0.000 0.000 0.334 139 F C -0.048 175.879 175.800 0.212 0.000 1.060 139 F CA -1.497 56.506 58.000 0.005 0.000 0.997 139 F CB 1.006 39.846 39.000 -0.267 0.000 1.271 139 F HN 0.009 nan 8.300 nan 0.000 0.488 140 Y N 1.592 122.067 120.300 0.293 0.000 2.519 140 Y HA 0.489 5.040 4.550 0.000 0.000 0.336 140 Y C -2.849 173.369 175.900 0.530 0.000 1.089 140 Y CA -2.397 55.906 58.100 0.338 0.000 1.025 140 Y CB 2.479 41.060 38.460 0.202 0.000 1.318 140 Y HN 0.547 nan 8.280 nan 0.000 0.452 141 P HA 0.075 nan 4.420 nan 0.000 0.275 141 P C 0.035 177.449 177.300 0.190 0.000 1.266 141 P CA -0.092 62.909 63.100 -0.166 0.000 0.793 141 P CB 1.432 33.042 31.700 -0.149 0.000 1.074 142 K N 0.177 120.503 120.400 -0.122 0.000 2.071 142 K HA -0.191 4.129 4.320 0.000 0.000 0.217 142 K C 0.542 177.286 176.600 0.239 0.000 1.054 142 K CA 1.650 57.827 56.287 -0.184 0.000 0.937 142 K CB -0.429 31.703 32.500 -0.612 0.000 0.719 142 K HN 0.498 nan 8.250 nan 0.000 0.454 143 D N 0.138 120.656 120.400 0.196 0.000 2.382 143 D HA 0.176 4.816 4.640 0.000 0.000 0.240 143 D C -0.148 176.414 176.300 0.436 0.000 1.146 143 D CA 0.703 54.860 54.000 0.261 0.000 0.897 143 D CB 1.001 41.884 40.800 0.139 0.000 1.197 143 D HN 0.239 nan 8.370 nan 0.000 0.432 144 I N 0.725 121.502 120.570 0.344 0.000 2.828 144 I HA 0.180 4.350 4.170 0.000 0.000 0.295 144 I C -1.959 174.231 176.117 0.122 0.000 1.459 144 I CA -0.650 60.760 61.300 0.183 0.000 1.015 144 I CB 2.092 40.046 38.000 -0.077 0.000 1.345 144 I HN 0.162 nan 8.210 nan 0.000 0.449 145 N N 4.950 123.676 118.700 0.044 0.000 2.346 145 N HA 0.420 5.160 4.740 0.000 0.000 0.289 145 N C -1.498 174.010 175.510 -0.003 0.000 1.027 145 N CA -0.348 52.730 53.050 0.047 0.000 0.864 145 N CB 3.079 41.593 38.487 0.046 0.000 1.370 145 N HN 0.353 nan 8.380 nan 0.000 0.481 146 V N 2.272 122.196 119.914 0.018 0.000 2.509 146 V HA 0.361 4.481 4.120 0.000 0.000 0.284 146 V C -0.520 175.570 176.094 -0.006 0.000 1.047 146 V CA 0.032 62.315 62.300 -0.027 0.000 0.952 146 V CB 1.150 32.997 31.823 0.041 0.000 0.988 146 V HN 0.536 nan 8.190 nan 0.000 0.469 147 K N 5.495 125.843 120.400 -0.087 0.000 2.613 147 K HA 0.371 4.691 4.320 0.000 0.000 0.248 147 K C -1.733 174.797 176.600 -0.117 0.000 0.959 147 K CA -0.213 56.052 56.287 -0.036 0.000 0.855 147 K CB 1.112 33.584 32.500 -0.046 0.000 1.143 147 K HN 0.701 nan 8.250 nan 0.000 0.437 148 W N 5.875 127.178 121.300 0.004 0.000 2.317 148 W HA 0.294 4.954 4.660 0.000 0.000 0.327 148 W C -0.129 176.379 176.519 -0.019 0.000 1.036 148 W CA -0.529 56.823 57.345 0.011 0.000 1.419 148 W CB 0.898 30.378 29.460 0.034 0.000 1.253 148 W HN 0.327 nan 8.180 nan 0.000 0.392 149 K N 3.417 123.882 120.400 0.108 0.000 2.339 149 K HA 0.461 4.781 4.320 0.000 0.000 0.264 149 K C 0.193 176.773 176.600 -0.034 0.000 0.986 149 K CA -0.596 55.709 56.287 0.028 0.000 0.866 149 K CB 1.598 34.078 32.500 -0.034 0.000 1.103 149 K HN 0.445 nan 8.250 nan 0.000 0.441 150 I N 1.802 122.299 120.570 -0.122 0.000 2.617 150 I HA -0.155 4.015 4.170 0.000 0.000 0.256 150 I C 0.293 176.141 176.117 -0.449 0.000 1.167 150 I CA 1.417 62.468 61.300 -0.414 0.000 1.469 150 I CB 0.215 37.893 38.000 -0.536 0.000 1.098 150 I HN 0.855 nan 8.210 nan 0.000 0.436 151 D N -2.209 118.024 120.400 -0.278 0.000 2.573 151 D HA 0.138 4.778 4.640 0.000 0.000 0.118 151 D C 1.229 177.454 176.300 -0.125 0.000 1.480 151 D CA 0.531 54.410 54.000 -0.201 0.000 1.470 151 D CB -0.151 40.555 40.800 -0.157 0.000 2.083 151 D HN 0.093 nan 8.370 nan 0.000 0.220 152 G N 0.172 108.912 108.800 -0.100 0.000 2.639 152 G HA2 0.140 4.100 3.960 0.000 0.000 0.201 152 G HA3 0.140 4.100 3.960 0.000 0.000 0.201 152 G C -0.186 174.676 174.900 -0.063 0.000 1.260 152 G CA 0.291 45.352 45.100 -0.065 0.000 0.749 152 G HN 0.309 nan 8.290 nan 0.000 0.611 153 S N 2.074 117.736 115.700 -0.063 0.000 2.670 153 S HA 0.206 4.676 4.470 0.000 0.000 0.308 153 S C 0.182 174.738 174.600 -0.073 0.000 1.232 153 S CA 0.043 58.210 58.200 -0.055 0.000 1.126 153 S CB 0.148 63.322 63.200 -0.045 0.000 0.897 153 S HN 0.718 nan 8.310 nan 0.000 0.508 154 E N 2.226 122.408 120.200 -0.031 0.000 2.331 154 E HA 0.407 4.757 4.350 0.000 0.000 0.272 154 E C -0.063 176.548 176.600 0.018 0.000 1.036 154 E CA -1.121 55.281 56.400 0.002 0.000 0.864 154 E CB 0.650 30.364 29.700 0.024 0.000 1.035 154 E HN 0.557 nan 8.360 nan 0.000 0.408 155 R N 1.545 122.077 120.500 0.052 0.000 2.404 155 R HA 0.111 4.451 4.340 0.000 0.000 0.291 155 R C -0.197 176.148 176.300 0.075 0.000 1.025 155 R CA 0.180 56.308 56.100 0.048 0.000 0.991 155 R CB 1.053 31.375 30.300 0.037 0.000 1.053 155 R HN 0.797 nan 8.270 nan 0.000 0.479 156 Q N 1.960 121.788 119.800 0.047 0.000 2.642 156 Q HA 0.287 4.627 4.340 0.000 0.000 0.202 156 Q C 0.285 176.306 176.000 0.035 0.000 0.845 156 Q CA 0.206 56.040 55.803 0.051 0.000 0.873 156 Q CB -0.257 28.505 28.738 0.039 0.000 1.190 156 Q HN 0.541 nan 8.270 nan 0.000 0.642 157 N N 0.943 119.656 118.700 0.022 0.000 2.585 157 N HA 0.198 4.938 4.740 0.000 0.000 0.213 157 N C 0.091 175.598 175.510 -0.004 0.000 1.385 157 N CA 0.884 53.942 53.050 0.013 0.000 0.871 157 N CB -0.009 38.487 38.487 0.015 0.000 1.154 157 N HN 0.524 nan 8.380 nan 0.000 0.474 158 G N -1.343 107.441 108.800 -0.026 0.000 4.399 158 G HA2 0.126 4.086 3.960 0.000 0.000 0.268 158 G HA3 0.126 4.086 3.960 0.000 0.000 0.268 158 G C -0.081 174.766 174.900 -0.089 0.000 1.038 158 G CA -0.220 44.846 45.100 -0.057 0.000 0.811 158 G HN 0.211 nan 8.290 nan 0.000 0.408 159 V N -0.396 119.486 119.914 -0.054 0.000 2.649 159 V HA 0.773 4.893 4.120 0.000 0.000 0.292 159 V C -0.268 175.832 176.094 0.009 0.000 1.055 159 V CA -0.693 61.586 62.300 -0.036 0.000 1.023 159 V CB 1.409 33.270 31.823 0.063 0.000 0.992 159 V HN 0.075 nan 8.190 nan 0.000 0.480 160 L N 4.799 126.033 121.223 0.017 0.000 2.457 160 L HA 0.561 4.901 4.340 0.000 0.000 0.266 160 L C -0.374 176.546 176.870 0.083 0.000 0.979 160 L CA -0.339 54.529 54.840 0.046 0.000 0.857 160 L CB 1.343 43.416 42.059 0.023 0.000 1.213 160 L HN 0.774 nan 8.230 nan 0.000 0.418 161 N N 1.360 120.131 118.700 0.119 0.000 2.417 161 N HA 0.596 5.336 4.740 0.000 0.000 0.300 161 N C -0.768 174.841 175.510 0.165 0.000 1.102 161 N CA -0.271 52.865 53.050 0.144 0.000 0.886 161 N CB 2.799 41.392 38.487 0.176 0.000 1.203 161 N HN 0.471 nan 8.380 nan 0.000 0.496 162 S N 0.322 116.109 115.700 0.145 0.000 2.840 162 S HA 0.705 5.175 4.470 0.000 0.000 0.307 162 S C -2.117 172.593 174.600 0.184 0.000 1.180 162 S CA -0.571 57.751 58.200 0.204 0.000 0.846 162 S CB 1.095 64.386 63.200 0.152 0.000 1.233 162 S HN 0.601 nan 8.310 nan 0.000 0.548 163 W N 0.130 121.490 121.300 0.100 0.000 3.419 163 W HA 0.424 5.084 4.660 0.000 0.000 0.298 163 W C -0.871 175.698 176.519 0.083 0.000 1.260 163 W CA -0.463 56.938 57.345 0.093 0.000 1.199 163 W CB 1.643 31.135 29.460 0.053 0.000 1.349 163 W HN 0.817 nan 8.180 nan 0.000 0.557 164 T N -0.939 113.871 114.554 0.427 0.000 2.945 164 T HA 0.373 4.723 4.350 0.000 0.000 0.286 164 T C -0.454 174.489 174.700 0.404 0.000 1.025 164 T CA -0.768 61.512 62.100 0.300 0.000 1.039 164 T CB 2.116 71.087 68.868 0.172 0.000 1.068 164 T HN 0.396 nan 8.240 nan 0.000 0.497 165 D N 0.184 120.747 120.400 0.271 0.000 2.383 165 D HA 0.058 4.698 4.640 0.000 0.000 0.248 165 D C 0.069 176.537 176.300 0.281 0.000 1.170 165 D CA -0.410 53.766 54.000 0.293 0.000 0.977 165 D CB 1.108 42.006 40.800 0.163 0.000 1.120 165 D HN 0.693 nan 8.370 nan 0.000 0.481 166 Q N 1.477 121.431 119.800 0.258 0.000 2.320 166 Q HA -0.117 4.223 4.340 0.000 0.000 0.311 166 Q C -0.248 175.684 176.000 -0.113 0.000 1.083 166 Q CA 0.319 55.987 55.803 -0.225 0.000 1.001 166 Q CB 0.386 29.000 28.738 -0.207 0.000 1.074 166 Q HN 0.320 nan 8.270 nan 0.000 0.379 167 D N 2.503 122.794 120.400 -0.182 0.000 2.434 167 D HA -0.059 4.581 4.640 0.000 0.000 0.252 167 D C 0.744 176.995 176.300 -0.081 0.000 1.185 167 D CA 0.497 54.438 54.000 -0.097 0.000 0.886 167 D CB 0.900 41.636 40.800 -0.106 0.000 1.148 167 D HN 0.763 nan 8.370 nan 0.000 0.483 168 S N 3.960 119.635 115.700 -0.043 0.000 2.399 168 S HA -0.198 4.272 4.470 0.000 0.000 0.231 168 S C 1.490 176.070 174.600 -0.033 0.000 1.022 168 S CA 0.863 59.045 58.200 -0.030 0.000 0.983 168 S CB 0.060 63.252 63.200 -0.014 0.000 0.803 168 S HN 0.511 nan 8.310 nan 0.000 0.480 169 K N 0.805 121.183 120.400 -0.036 0.000 2.098 169 K HA 0.148 4.468 4.320 0.000 0.000 0.203 169 K C 0.077 176.655 176.600 -0.036 0.000 1.051 169 K CA 1.151 57.419 56.287 -0.031 0.000 0.957 169 K CB 0.076 32.559 32.500 -0.027 0.000 0.738 169 K HN 0.228 nan 8.250 nan 0.000 0.447 170 D N -0.103 120.269 120.400 -0.047 0.000 3.078 170 D HA 0.037 4.677 4.640 0.000 0.000 0.363 170 D C -1.283 174.975 176.300 -0.071 0.000 1.391 170 D CA -0.078 53.892 54.000 -0.050 0.000 0.754 170 D CB 0.637 41.415 40.800 -0.036 0.000 1.238 170 D HN 0.061 nan 8.370 nan 0.000 0.500 171 S N -0.450 115.196 115.700 -0.090 0.000 3.415 171 S HA -0.202 4.268 4.470 0.000 0.000 0.257 171 S C 0.600 175.116 174.600 -0.141 0.000 0.773 171 S CA 0.907 59.031 58.200 -0.128 0.000 1.382 171 S CB -1.877 61.267 63.200 -0.093 0.000 1.146 171 S HN 0.395 nan 8.310 nan 0.000 0.432 172 T N -1.083 113.327 114.554 -0.240 0.000 2.604 172 T HA 0.822 5.172 4.350 0.000 0.000 0.267 172 T C -0.849 173.496 174.700 -0.591 0.000 0.923 172 T CA -0.899 61.064 62.100 -0.228 0.000 1.077 172 T CB 0.667 69.489 68.868 -0.077 0.000 1.392 172 T HN 0.403 nan 8.240 nan 0.000 0.531 173 Y N -0.721 119.440 120.300 -0.231 0.000 2.581 173 Y HA 0.721 5.271 4.550 0.000 0.000 0.345 173 Y C -0.105 175.484 175.900 -0.519 0.000 1.036 173 Y CA -0.864 57.046 58.100 -0.317 0.000 1.042 173 Y CB 2.702 40.990 38.460 -0.286 0.000 1.289 173 Y HN 0.789 nan 8.280 nan 0.000 0.471 174 S N 2.417 118.021 115.700 -0.160 0.000 2.599 174 S HA 0.784 5.254 4.470 0.000 0.000 0.287 174 S C -1.235 173.229 174.600 -0.226 0.000 1.105 174 S CA -0.884 57.260 58.200 -0.093 0.000 0.899 174 S CB 2.242 65.433 63.200 -0.015 0.000 1.100 174 S HN 0.661 nan 8.310 nan 0.000 0.482 175 M N 1.146 120.686 119.600 -0.100 0.000 2.618 175 M HA 0.620 5.100 4.480 0.000 0.000 0.281 175 M C -1.924 174.377 176.300 0.001 0.000 1.267 175 M CA -0.355 54.757 55.300 -0.313 0.000 0.845 175 M CB 2.180 34.454 32.600 -0.542 0.000 1.732 175 M HN 0.621 nan 8.290 nan 0.000 0.461 176 S N 1.526 117.238 115.700 0.022 0.000 2.720 176 S HA 0.358 4.828 4.470 0.000 0.000 0.278 176 S C -1.059 173.599 174.600 0.096 0.000 1.172 176 S CA -0.638 57.651 58.200 0.149 0.000 1.019 176 S CB 1.775 65.144 63.200 0.282 0.000 1.049 176 S HN 0.682 nan 8.310 nan 0.000 0.483 177 S N 1.752 117.524 115.700 0.120 0.000 2.632 177 S HA 0.745 5.215 4.470 0.000 0.000 0.271 177 S C -0.443 174.298 174.600 0.234 0.000 1.260 177 S CA -0.047 58.293 58.200 0.233 0.000 1.010 177 S CB 0.724 64.138 63.200 0.356 0.000 0.965 177 S HN 0.663 nan 8.310 nan 0.000 0.534 178 T N 3.512 118.160 114.554 0.157 0.000 3.355 178 T HA 0.261 4.611 4.350 0.000 0.000 0.324 178 T C -1.030 173.552 174.700 -0.195 0.000 0.932 178 T CA -0.438 61.654 62.100 -0.012 0.000 1.032 178 T CB 0.523 69.370 68.868 -0.035 0.000 1.027 178 T HN 0.625 nan 8.240 nan 0.000 0.456 179 L N 3.593 124.503 121.223 -0.521 0.000 2.292 179 L HA 0.765 5.105 4.340 0.000 0.000 0.284 179 L C -0.436 176.192 176.870 -0.404 0.000 1.065 179 L CA 0.178 54.594 54.840 -0.705 0.000 0.806 179 L CB 0.946 42.136 42.059 -1.447 0.000 1.175 179 L HN 0.504 nan 8.230 nan 0.000 0.431 180 T N 5.841 120.242 114.554 -0.254 0.000 2.861 180 T HA 0.636 4.986 4.350 0.000 0.000 0.287 180 T C -0.558 174.074 174.700 -0.112 0.000 1.003 180 T CA -0.395 61.600 62.100 -0.175 0.000 0.977 180 T CB 1.541 70.333 68.868 -0.127 0.000 0.996 180 T HN 0.444 nan 8.240 nan 0.000 0.448 181 L N 0.977 122.148 121.223 -0.087 0.000 2.327 181 L HA 0.660 5.000 4.340 0.000 0.000 0.258 181 L C 0.450 177.317 176.870 -0.006 0.000 1.024 181 L CA -1.097 53.740 54.840 -0.005 0.000 0.825 181 L CB 2.245 44.357 42.059 0.088 0.000 1.386 181 L HN 0.534 nan 8.230 nan 0.000 0.417 182 T N -0.071 114.506 114.554 0.038 0.000 2.897 182 T HA 0.069 4.419 4.350 0.000 0.000 0.294 182 T C 1.043 175.795 174.700 0.085 0.000 1.004 182 T CA -0.299 61.823 62.100 0.037 0.000 1.106 182 T CB 0.810 69.701 68.868 0.038 0.000 0.949 182 T HN 0.673 nan 8.240 nan 0.000 0.520 183 K N 3.260 123.700 120.400 0.068 0.000 2.077 183 K HA -0.236 4.084 4.320 0.000 0.000 0.213 183 K C 1.065 177.794 176.600 0.216 0.000 1.051 183 K CA 2.797 59.165 56.287 0.135 0.000 0.929 183 K CB -0.658 31.889 32.500 0.078 0.000 0.715 183 K HN 0.771 nan 8.250 nan 0.000 0.451 184 D N 0.420 120.893 120.400 0.121 0.000 2.095 184 D HA -0.194 4.446 4.640 0.000 0.000 0.192 184 D C 1.927 178.279 176.300 0.087 0.000 0.990 184 D CA 1.784 55.834 54.000 0.084 0.000 0.836 184 D CB -0.468 40.360 40.800 0.046 0.000 0.979 184 D HN 0.402 nan 8.370 nan 0.000 0.447 185 E N -0.321 119.937 120.200 0.098 0.000 2.114 185 E HA -0.295 4.055 4.350 0.000 0.000 0.199 185 E C 2.002 178.699 176.600 0.162 0.000 1.008 185 E CA 1.187 57.644 56.400 0.096 0.000 0.810 185 E CB -0.573 29.218 29.700 0.152 0.000 0.739 185 E HN 0.489 nan 8.360 nan 0.000 0.456 186 Y N 1.273 121.660 120.300 0.144 0.000 2.081 186 Y HA -0.152 4.398 4.550 -0.000 0.000 0.280 186 Y C 1.236 177.251 175.900 0.192 0.000 1.163 186 Y CA 2.219 60.450 58.100 0.218 0.000 1.135 186 Y CB -0.343 38.173 38.460 0.094 0.000 0.970 186 Y HN 0.076 nan 8.280 nan 0.000 0.498 187 E N 0.661 120.776 120.200 -0.141 0.000 2.379 187 E HA -0.001 4.349 4.350 0.000 0.000 0.209 187 E C -0.131 176.378 176.600 -0.151 0.000 1.284 187 E CA 0.059 56.328 56.400 -0.217 0.000 1.333 187 E CB -0.318 29.355 29.700 -0.047 0.000 1.307 187 E HN 0.482 nan 8.360 nan 0.000 0.441 188 R N -0.479 119.904 120.500 -0.196 0.000 2.522 188 R HA 0.247 4.587 4.340 0.000 0.000 0.314 188 R C -1.007 174.963 176.300 -0.549 0.000 1.178 188 R CA -0.506 55.429 56.100 -0.275 0.000 1.294 188 R CB -0.072 30.083 30.300 -0.241 0.000 1.345 188 R HN -0.061 nan 8.270 nan 0.000 0.710 189 H N 0.002 119.020 119.070 -0.088 0.000 3.112 189 H HA 0.178 4.734 4.556 -0.000 0.000 0.347 189 H C -0.548 174.681 175.328 -0.165 0.000 1.188 189 H CA -0.562 55.398 56.048 -0.146 0.000 1.240 189 H CB 1.913 31.540 29.762 -0.226 0.000 1.920 189 H HN 0.423 nan 8.280 nan 0.000 0.535 190 N N -0.074 118.589 118.700 -0.062 0.000 2.407 190 N HA 0.056 4.796 4.740 0.000 0.000 0.182 190 N C -0.325 175.063 175.510 -0.203 0.000 1.079 190 N CA -0.079 52.924 53.050 -0.079 0.000 0.882 190 N CB 0.662 39.118 38.487 -0.052 0.000 1.106 190 N HN 0.102 nan 8.380 nan 0.000 0.461 191 S N -0.598 114.893 115.700 -0.349 0.000 2.654 191 S HA 0.399 4.869 4.470 0.000 0.000 0.283 191 S C -1.451 172.729 174.600 -0.699 0.000 1.180 191 S CA -0.397 57.562 58.200 -0.401 0.000 1.021 191 S CB 0.771 63.819 63.200 -0.253 0.000 1.018 191 S HN 0.262 nan 8.310 nan 0.000 0.532 192 Y N 0.308 120.401 120.300 -0.344 0.000 2.307 192 Y HA 0.349 4.899 4.550 -0.000 0.000 0.323 192 Y C -0.077 175.789 175.900 -0.057 0.000 1.100 192 Y CA -0.667 57.374 58.100 -0.099 0.000 1.140 192 Y CB 1.664 40.126 38.460 0.004 0.000 1.159 192 Y HN 0.487 nan 8.280 nan 0.000 0.436 193 T N 1.801 116.364 114.554 0.015 0.000 2.807 193 T HA 0.224 4.574 4.350 0.000 0.000 0.279 193 T C -0.833 173.669 174.700 -0.331 0.000 0.993 193 T CA -0.552 61.481 62.100 -0.112 0.000 0.970 193 T CB 1.202 70.002 68.868 -0.112 0.000 0.950 193 T HN 0.745 nan 8.240 nan 0.000 0.441 194 c N 4.803 123.136 118.600 -0.444 0.000 2.135 194 c HA 0.354 4.924 4.570 0.000 0.000 0.345 194 c C 0.682 174.538 174.090 -0.391 0.000 1.067 194 c CA -0.681 55.235 56.329 -0.689 0.000 1.517 194 c CB -1.848 40.323 42.510 -0.564 0.000 1.923 194 c HN 0.925 nan 8.230 nan 0.000 0.466 195 E N 3.848 123.852 120.200 -0.326 0.000 2.129 195 E HA 0.476 4.826 4.350 0.000 0.000 0.283 195 E C -0.212 176.274 176.600 -0.191 0.000 1.080 195 E CA -0.087 56.195 56.400 -0.197 0.000 0.867 195 E CB 0.888 30.508 29.700 -0.134 0.000 1.056 195 E HN 0.866 nan 8.360 nan 0.000 0.404 196 A N 3.956 126.677 122.820 -0.166 0.000 2.256 196 A HA 0.310 4.630 4.320 0.000 0.000 0.317 196 A C -0.165 177.364 177.584 -0.092 0.000 1.318 196 A CA -0.715 51.232 52.037 -0.150 0.000 0.894 196 A CB 0.669 19.555 19.000 -0.191 0.000 1.165 196 A HN 0.578 nan 8.150 nan 0.000 0.525 197 T N 1.939 116.460 114.554 -0.055 0.000 3.400 197 T HA 0.242 4.592 4.350 0.000 0.000 0.364 197 T C -0.053 174.671 174.700 0.039 0.000 1.636 197 T CA -0.145 61.948 62.100 -0.011 0.000 1.211 197 T CB -0.637 68.226 68.868 -0.009 0.000 1.180 197 T HN 0.721 nan 8.240 nan 0.000 0.730 198 H N 1.877 120.906 119.070 -0.068 0.000 2.472 198 H HA 0.394 4.950 4.556 0.000 0.000 0.335 198 H C -0.097 175.239 175.328 0.012 0.000 1.136 198 H CA -0.963 55.065 56.048 -0.034 0.000 1.264 198 H CB 1.157 30.869 29.762 -0.083 0.000 1.486 198 H HN 0.173 nan 8.280 nan 0.000 0.517 199 K N 3.577 123.695 120.400 -0.469 0.000 2.095 199 K HA 0.069 4.389 4.320 0.000 0.000 0.258 199 K C -0.343 176.055 176.600 -0.336 0.000 1.120 199 K CA 0.787 56.897 56.287 -0.296 0.000 1.026 199 K CB -0.515 31.868 32.500 -0.196 0.000 1.256 199 K HN 0.868 nan 8.250 nan 0.000 0.360 200 T N -2.089 112.375 114.554 -0.149 0.000 3.498 200 T HA 0.022 4.372 4.350 0.000 0.000 0.118 200 T C -0.355 174.354 174.700 0.015 0.000 0.639 200 T CA -0.290 61.797 62.100 -0.023 0.000 0.726 200 T CB -0.390 68.556 68.868 0.130 0.000 0.861 200 T HN 0.203 nan 8.240 nan 0.000 0.232 201 S N 2.684 118.410 115.700 0.044 0.000 2.494 201 S HA 0.369 4.840 4.470 0.000 0.000 0.312 201 S C 0.829 175.434 174.600 0.009 0.000 1.121 201 S CA -0.341 57.877 58.200 0.029 0.000 1.068 201 S CB 0.391 63.614 63.200 0.038 0.000 1.141 201 S HN 0.568 nan 8.310 nan 0.000 0.527 202 T N 1.702 116.257 114.554 0.002 0.000 3.077 202 T HA -0.043 4.307 4.350 0.000 0.000 0.269 202 T C 0.543 175.240 174.700 -0.007 0.000 1.146 202 T CA 0.707 62.804 62.100 -0.005 0.000 1.091 202 T CB -0.209 68.657 68.868 -0.004 0.000 0.892 202 T HN 0.568 nan 8.240 nan 0.000 0.533 203 S N 3.290 118.987 115.700 -0.006 0.000 2.466 203 S HA 0.276 4.746 4.470 0.000 0.000 0.313 203 S C -2.465 172.126 174.600 -0.015 0.000 1.078 203 S CA -1.329 56.864 58.200 -0.012 0.000 1.115 203 S CB 0.604 63.797 63.200 -0.011 0.000 1.006 203 S HN 0.238 nan 8.310 nan 0.000 0.487 204 P HA -0.113 nan 4.420 nan 0.000 0.257 204 P C -0.118 177.159 177.300 -0.040 0.000 1.153 204 P CA -0.137 62.948 63.100 -0.026 0.000 0.762 204 P CB 0.038 31.719 31.700 -0.031 0.000 0.743 205 I N 6.013 126.558 120.570 -0.043 0.000 2.505 205 I HA 0.034 4.204 4.170 0.000 0.000 0.287 205 I C -0.274 175.792 176.117 -0.084 0.000 1.104 205 I CA -0.441 60.827 61.300 -0.054 0.000 1.387 205 I CB 0.136 38.109 38.000 -0.045 0.000 1.404 205 I HN 0.114 nan 8.210 nan 0.000 0.528 206 V N 5.171 125.039 119.914 -0.077 0.000 2.398 206 V HA 0.634 4.754 4.120 0.000 0.000 0.286 206 V C -0.178 175.866 176.094 -0.083 0.000 1.026 206 V CA -0.787 61.457 62.300 -0.093 0.000 0.868 206 V CB 0.926 32.702 31.823 -0.079 0.000 0.982 206 V HN 0.687 nan 8.190 nan 0.000 0.443 207 K N 3.107 123.445 120.400 -0.104 0.000 2.471 207 K HA 0.761 5.081 4.320 0.000 0.000 0.252 207 K C -0.874 175.694 176.600 -0.053 0.000 0.938 207 K CA -0.352 55.890 56.287 -0.074 0.000 0.796 207 K CB 2.402 34.852 32.500 -0.083 0.000 1.161 207 K HN 0.903 nan 8.250 nan 0.000 0.425 208 S N 1.788 117.487 115.700 -0.002 0.000 2.632 208 S HA 0.689 5.159 4.470 0.000 0.000 0.289 208 S C -1.184 173.508 174.600 0.153 0.000 1.115 208 S CA -0.970 57.261 58.200 0.052 0.000 0.889 208 S CB 1.095 64.288 63.200 -0.012 0.000 1.116 208 S HN 0.559 nan 8.310 nan 0.000 0.486 209 F N -0.407 119.594 119.950 0.085 0.000 2.578 209 F HA 0.716 5.243 4.527 0.000 0.000 0.311 209 F C -1.459 174.439 175.800 0.163 0.000 1.094 209 F CA -0.843 57.217 58.000 0.099 0.000 0.923 209 F CB 1.435 40.496 39.000 0.102 0.000 1.230 209 F HN 0.408 nan 8.300 nan 0.000 0.450 210 N N 3.634 122.347 118.700 0.022 0.000 2.442 210 N HA 0.271 5.011 4.740 0.000 0.000 0.274 210 N C -0.386 175.188 175.510 0.107 0.000 1.002 210 N CA -0.735 52.246 53.050 -0.115 0.000 0.910 210 N CB 1.985 40.444 38.487 -0.046 0.000 1.244 210 N HN 0.805 nan 8.380 nan 0.000 0.492 211 R N 0.000 120.549 120.500 0.082 0.000 2.786 211 R HA 0.000 4.340 4.340 0.000 0.000 0.208 211 R CA 0.000 56.295 56.100 0.325 0.000 0.921 211 R CB 0.000 30.394 30.300 0.156 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535