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 2q7s_1_A DATA FIRST_RESID 10 DATA SEQUENCE IAPFTLALPE GEALPLVCDS PHSGTFYPAD FGAVVAPERL RGGEDTHVDA DATA SEQUENCE LWEAVPRVGG TLLAATFPRV YIDPNRXLDD IDPAQLEGPW PTPLAPGXXT DATA SEQUENCE XXXXGLIWSN VDAXXPIYDR KLTVAEVQRR INRYYRPYHA ALTEAVEGAY DATA SEQUENCE QRFGAVWHLN LHSXPNNAYE RLKIQSPRPL ADFVLGDRDG TTCEPGLVDL DATA SEQUENCE VERELREKGY TVARNDPYKG XQLIAQIGRP AERRNSLQIE IRRPLYXEEG DATA SEQUENCE TRERNEGFAT LQRDLTLLTL RIAEYVRRGV 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 10 I HA 0.000 nan 4.170 nan 0.000 0.288 10 I C 0.000 176.048 176.117 -0.115 0.000 1.063 10 I CA 0.000 61.229 61.300 -0.118 0.000 1.566 10 I CB 0.000 37.957 38.000 -0.072 0.000 1.214 11 A N 3.760 126.480 122.820 -0.166 0.000 2.567 11 A HA 0.250 4.569 4.320 -0.000 0.000 0.240 11 A C -1.505 176.009 177.584 -0.115 0.000 1.053 11 A CA -0.128 51.785 52.037 -0.205 0.000 0.755 11 A CB -0.492 18.340 19.000 -0.281 0.000 0.978 11 A HN 0.344 nan 8.150 nan 0.000 0.507 12 P HA 0.088 nan 4.420 nan 0.000 0.237 12 P C -0.267 177.356 177.300 0.538 0.000 1.178 12 P CA 0.867 64.185 63.100 0.363 0.000 0.766 12 P CB -0.308 31.626 31.700 0.389 0.000 0.876 13 F N -2.503 117.574 119.950 0.212 0.000 2.693 13 F HA 0.619 5.145 4.527 -0.000 0.000 0.309 13 F C -0.734 175.109 175.800 0.071 0.000 1.129 13 F CA -1.328 56.775 58.000 0.172 0.000 0.948 13 F CB 0.421 39.553 39.000 0.220 0.000 1.315 13 F HN -0.343 nan 8.300 nan 0.000 0.447 14 T N 0.698 115.405 114.554 0.255 0.000 2.902 14 T HA 0.731 5.081 4.350 -0.000 0.000 0.283 14 T C -1.319 173.555 174.700 0.290 0.000 1.009 14 T CA -0.637 61.568 62.100 0.174 0.000 1.051 14 T CB 1.793 70.729 68.868 0.113 0.000 0.999 14 T HN 0.986 nan 8.240 nan 0.000 0.474 15 L N 2.307 123.657 121.223 0.213 0.000 2.471 15 L HA 0.696 5.036 4.340 -0.000 0.000 0.263 15 L C -0.443 176.483 176.870 0.092 0.000 0.985 15 L CA -0.653 54.287 54.840 0.166 0.000 0.868 15 L CB 1.065 43.264 42.059 0.233 0.000 1.203 15 L HN 1.021 nan 8.230 nan 0.000 0.429 16 A N 6.336 129.196 122.820 0.067 0.000 2.279 16 A HA 0.679 4.998 4.320 -0.000 0.000 0.306 16 A C -0.622 176.987 177.584 0.042 0.000 1.300 16 A CA -0.357 51.713 52.037 0.054 0.000 0.925 16 A CB -0.101 18.933 19.000 0.056 0.000 1.152 16 A HN 0.704 nan 8.150 nan 0.000 0.544 17 L N 3.946 125.194 121.223 0.041 0.000 2.360 17 L HA 0.461 4.801 4.340 -0.000 0.000 0.271 17 L C -1.847 175.045 176.870 0.037 0.000 1.057 17 L CA -2.137 52.726 54.840 0.038 0.000 0.803 17 L CB 1.339 43.421 42.059 0.038 0.000 1.207 17 L HN 0.481 nan 8.230 nan 0.000 0.445 18 P HA 0.084 nan 4.420 nan 0.000 0.271 18 P C -0.242 177.079 177.300 0.034 0.000 1.216 18 P CA -0.154 62.968 63.100 0.036 0.000 0.776 18 P CB 0.967 32.690 31.700 0.040 0.000 0.881 19 E N 1.012 121.230 120.200 0.030 0.000 2.158 19 E HA -0.001 4.349 4.350 -0.000 0.000 0.191 19 E C 1.351 177.967 176.600 0.026 0.000 0.982 19 E CA 0.812 57.228 56.400 0.027 0.000 0.823 19 E CB 0.071 29.785 29.700 0.023 0.000 0.766 19 E HN 0.656 nan 8.360 nan 0.000 0.468 20 G N 0.752 109.569 108.800 0.028 0.000 3.099 20 G HA2 0.071 4.031 3.960 -0.000 0.000 0.151 20 G HA3 0.071 4.031 3.960 -0.000 0.000 0.151 20 G C -0.713 174.210 174.900 0.040 0.000 1.265 20 G CA -0.597 44.521 45.100 0.029 0.000 0.981 20 G HN 0.114 nan 8.290 nan 0.000 0.601 21 E N 0.470 120.695 120.200 0.042 0.000 2.558 21 E HA 0.325 4.675 4.350 -0.000 0.000 0.255 21 E C 0.326 176.973 176.600 0.078 0.000 0.968 21 E CA -0.228 56.210 56.400 0.063 0.000 0.939 21 E CB 0.385 30.119 29.700 0.056 0.000 0.921 21 E HN 0.483 nan 8.360 nan 0.000 0.477 22 A N 4.998 127.895 122.820 0.128 0.000 2.322 22 A HA 0.538 4.858 4.320 -0.000 0.000 0.269 22 A C -0.466 177.204 177.584 0.144 0.000 1.094 22 A CA -0.444 51.682 52.037 0.149 0.000 0.807 22 A CB 0.562 19.684 19.000 0.204 0.000 1.047 22 A HN 0.688 nan 8.150 nan 0.000 0.487 23 L N 1.641 122.826 121.223 -0.064 0.000 2.350 23 L HA 0.481 4.820 4.340 -0.000 0.000 0.260 23 L C -2.121 174.463 176.870 -0.476 0.000 1.015 23 L CA -2.007 52.572 54.840 -0.434 0.000 0.821 23 L CB 2.901 44.809 42.059 -0.251 0.000 1.370 23 L HN 0.497 nan 8.230 nan 0.000 0.416 24 P HA 0.131 nan 4.420 nan 0.000 0.220 24 P C -0.863 176.479 177.300 0.070 0.000 1.806 24 P CA -0.086 62.888 63.100 -0.209 0.000 0.976 24 P CB 0.078 31.703 31.700 -0.126 0.000 1.952 25 L N 2.252 123.486 121.223 0.018 0.000 2.316 25 L HA 0.418 4.757 4.340 -0.000 0.000 0.280 25 L C -0.993 175.906 176.870 0.049 0.000 1.006 25 L CA -0.645 54.236 54.840 0.069 0.000 0.836 25 L CB 1.721 43.782 42.059 0.003 0.000 1.221 25 L HN -0.179 nan 8.230 nan 0.000 0.418 26 V N 4.467 124.430 119.914 0.081 0.000 2.448 26 V HA 0.512 4.632 4.120 -0.000 0.000 0.295 26 V C -0.572 175.566 176.094 0.072 0.000 1.025 26 V CA -0.457 61.875 62.300 0.053 0.000 0.859 26 V CB 1.553 33.400 31.823 0.041 0.000 0.988 26 V HN 0.863 nan 8.190 nan 0.000 0.431 27 C N 4.381 123.674 119.300 -0.013 0.000 2.441 27 C HA 0.706 5.166 4.460 -0.000 0.000 0.318 27 C C -0.602 174.326 174.990 -0.105 0.000 1.222 27 C CA -0.881 58.073 59.018 -0.107 0.000 1.474 27 C CB 1.116 28.733 27.740 -0.204 0.000 2.125 27 C HN 0.961 nan 8.230 nan 0.000 0.479 28 D N 1.017 121.353 120.400 -0.106 0.000 2.481 28 D HA 0.350 4.990 4.640 -0.000 0.000 0.244 28 D C -0.986 175.214 176.300 -0.166 0.000 1.057 28 D CA -0.161 53.783 54.000 -0.093 0.000 0.848 28 D CB 2.012 42.785 40.800 -0.045 0.000 1.388 28 D HN 0.397 nan 8.370 nan 0.000 0.475 29 S N 2.101 117.730 115.700 -0.117 0.000 2.516 29 S HA 0.344 4.814 4.470 -0.000 0.000 0.268 29 S C -1.837 172.658 174.600 -0.176 0.000 1.251 29 S CA -1.412 56.667 58.200 -0.202 0.000 1.153 29 S CB 0.972 64.102 63.200 -0.116 0.000 1.009 29 S HN 0.357 nan 8.310 nan 0.000 0.479 30 P HA 0.036 nan 4.420 nan 0.000 0.231 30 P C 0.300 177.395 177.300 -0.341 0.000 1.168 30 P CA 0.835 63.656 63.100 -0.466 0.000 0.779 30 P CB -0.086 31.302 31.700 -0.519 0.000 0.844 31 H N -1.091 117.823 119.070 -0.261 0.000 2.755 31 H HA 0.181 4.737 4.556 -0.000 0.000 0.273 31 H C 1.484 176.702 175.328 -0.183 0.000 1.055 31 H CA 0.165 56.092 56.048 -0.202 0.000 1.191 31 H CB 0.515 30.220 29.762 -0.095 0.000 1.536 31 H HN 0.144 nan 8.280 nan 0.000 0.529 32 S N -0.038 115.621 115.700 -0.068 0.000 2.593 32 S HA 0.071 4.541 4.470 -0.000 0.000 0.217 32 S C 1.378 175.923 174.600 -0.091 0.000 0.966 32 S CA -0.129 58.037 58.200 -0.057 0.000 0.914 32 S CB 0.161 63.352 63.200 -0.016 0.000 0.776 32 S HN 0.303 nan 8.310 nan 0.000 0.523 33 G N 1.678 110.378 108.800 -0.166 0.000 2.365 33 G HA2 0.395 4.355 3.960 -0.000 0.000 0.249 33 G HA3 0.395 4.355 3.960 -0.000 0.000 0.249 33 G C 0.547 175.334 174.900 -0.188 0.000 1.288 33 G CA 0.160 45.163 45.100 -0.162 0.000 0.887 33 G HN 0.444 nan 8.290 nan 0.000 0.524 34 T N -0.630 113.824 114.554 -0.166 0.000 3.111 34 T HA 0.276 4.626 4.350 -0.000 0.000 0.284 34 T C -0.016 174.550 174.700 -0.223 0.000 0.983 34 T CA -0.346 61.642 62.100 -0.187 0.000 0.900 34 T CB -0.162 68.564 68.868 -0.236 0.000 1.132 34 T HN 0.191 nan 8.240 nan 0.000 0.531 35 F N 2.643 122.552 119.950 -0.068 0.000 2.335 35 F HA 0.489 5.016 4.527 -0.000 0.000 0.365 35 F C -0.346 175.391 175.800 -0.104 0.000 1.122 35 F CA -1.574 56.433 58.000 0.011 0.000 1.151 35 F CB 0.151 39.165 39.000 0.023 0.000 1.282 35 F HN 0.099 nan 8.300 nan 0.000 0.513 36 Y N 3.432 123.788 120.300 0.093 0.000 2.436 36 Y HA 0.309 4.858 4.550 -0.000 0.000 0.343 36 Y C -1.729 174.171 175.900 -0.001 0.000 1.008 36 Y CA -2.893 55.239 58.100 0.053 0.000 1.241 36 Y CB -0.143 38.383 38.460 0.109 0.000 1.153 36 Y HN 0.412 nan 8.280 nan 0.000 0.521 37 P HA 0.028 nan 4.420 nan 0.000 0.265 37 P C 0.325 177.665 177.300 0.066 0.000 1.193 37 P CA 0.173 63.168 63.100 -0.174 0.000 0.765 37 P CB 1.051 32.321 31.700 -0.717 0.000 0.823 38 A N 3.253 126.136 122.820 0.104 0.000 1.978 38 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 38 A C 1.393 179.085 177.584 0.181 0.000 1.170 38 A CA 1.966 54.086 52.037 0.139 0.000 0.636 38 A CB -0.994 18.071 19.000 0.109 0.000 0.810 38 A HN 0.676 nan 8.150 nan 0.000 0.448 39 D N -2.081 118.433 120.400 0.190 0.000 2.319 39 D HA 0.024 4.664 4.640 -0.000 0.000 0.230 39 D C 1.040 177.555 176.300 0.358 0.000 1.094 39 D CA -0.395 53.745 54.000 0.234 0.000 0.856 39 D CB -0.598 40.325 40.800 0.205 0.000 0.915 39 D HN 0.245 nan 8.370 nan 0.000 0.517 40 F N 2.558 122.673 119.950 0.276 0.000 2.063 40 F HA -0.017 4.510 4.527 -0.000 0.000 0.298 40 F C 2.186 178.209 175.800 0.370 0.000 1.109 40 F CA 2.245 60.483 58.000 0.397 0.000 1.212 40 F CB -0.668 38.511 39.000 0.299 0.000 0.973 40 F HN 0.287 nan 8.300 nan 0.000 0.480 41 G N 0.025 109.136 108.800 0.520 0.000 2.273 41 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.280 41 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.280 41 G C 0.215 175.388 174.900 0.456 0.000 1.047 41 G CA 0.239 45.567 45.100 0.379 0.000 0.869 41 G HN 0.829 nan 8.290 nan 0.000 0.502 42 A N -0.949 122.044 122.820 0.289 0.000 2.304 42 A HA 0.788 5.108 4.320 -0.000 0.000 0.271 42 A C 1.584 179.159 177.584 -0.015 0.000 1.091 42 A CA 0.333 52.372 52.037 0.003 0.000 0.812 42 A CB 1.163 19.892 19.000 -0.451 0.000 1.056 42 A HN 1.585 nan 8.150 nan 0.000 0.489 43 V N 0.085 119.972 119.914 -0.046 0.000 3.647 43 V HA 0.261 4.381 4.120 -0.000 0.000 0.279 43 V C 0.641 176.685 176.094 -0.083 0.000 1.314 43 V CA 0.388 62.669 62.300 -0.032 0.000 1.125 43 V CB -0.731 31.099 31.823 0.011 0.000 0.907 43 V HN 0.636 nan 8.190 nan 0.000 0.434 44 V N 1.575 121.399 119.914 -0.149 0.000 2.612 44 V HA 0.848 4.968 4.120 -0.000 0.000 0.301 44 V C 0.776 176.758 176.094 -0.187 0.000 1.046 44 V CA -0.164 62.045 62.300 -0.151 0.000 0.946 44 V CB 1.293 33.022 31.823 -0.156 0.000 1.003 44 V HN 0.647 nan 8.190 nan 0.000 0.459 45 A N 8.003 130.733 122.820 -0.150 0.000 2.462 45 A HA 0.474 4.794 4.320 -0.000 0.000 0.243 45 A C -1.218 176.230 177.584 -0.225 0.000 1.076 45 A CA -0.689 51.250 52.037 -0.164 0.000 0.773 45 A CB 0.029 18.956 19.000 -0.120 0.000 1.010 45 A HN 0.818 nan 8.150 nan 0.000 0.493 46 P HA -0.233 nan 4.420 nan 0.000 0.218 46 P C 0.916 178.006 177.300 -0.349 0.000 1.148 46 P CA 1.692 64.538 63.100 -0.423 0.000 0.822 46 P CB -0.047 31.354 31.700 -0.498 0.000 0.784 47 E N 0.280 120.337 120.200 -0.238 0.000 2.219 47 E HA -0.197 4.153 4.350 -0.000 0.000 0.198 47 E C 2.033 178.555 176.600 -0.131 0.000 0.998 47 E CA 0.818 57.117 56.400 -0.169 0.000 0.818 47 E CB -0.565 29.061 29.700 -0.123 0.000 0.741 47 E HN 0.191 nan 8.360 nan 0.000 0.477 48 R N 0.369 120.791 120.500 -0.131 0.000 2.161 48 R HA 0.099 4.439 4.340 -0.000 0.000 0.213 48 R C 2.377 178.638 176.300 -0.065 0.000 1.055 48 R CA 0.655 56.705 56.100 -0.085 0.000 0.996 48 R CB -0.159 30.093 30.300 -0.081 0.000 0.901 48 R HN 0.321 nan 8.270 nan 0.000 0.456 49 L N 0.030 121.183 121.223 -0.116 0.000 2.131 49 L HA -0.007 4.333 4.340 -0.000 0.000 0.206 49 L C 2.401 179.264 176.870 -0.013 0.000 1.087 49 L CA 0.814 55.619 54.840 -0.059 0.000 0.767 49 L CB -0.373 41.619 42.059 -0.111 0.000 0.917 49 L HN 0.034 nan 8.230 nan 0.000 0.441 50 R N 0.482 120.940 120.500 -0.071 0.000 2.226 50 R HA -0.175 4.165 4.340 -0.000 0.000 0.246 50 R C 2.270 178.561 176.300 -0.014 0.000 1.161 50 R CA 1.009 57.095 56.100 -0.023 0.000 0.997 50 R CB -0.864 29.381 30.300 -0.092 0.000 0.870 50 R HN 0.504 nan 8.270 nan 0.000 0.465 51 G N 0.818 109.614 108.800 -0.008 0.000 2.719 51 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.219 51 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.219 51 G C 1.360 176.280 174.900 0.032 0.000 1.234 51 G CA 1.157 46.273 45.100 0.026 0.000 0.788 51 G HN 0.502 nan 8.290 nan 0.000 0.619 52 G N 0.337 109.139 108.800 0.002 0.000 2.708 52 G HA2 0.171 4.131 3.960 -0.000 0.000 0.210 52 G HA3 0.171 4.131 3.960 -0.000 0.000 0.210 52 G C 0.538 175.332 174.900 -0.177 0.000 1.141 52 G CA 0.105 45.144 45.100 -0.102 0.000 0.788 52 G HN 0.553 nan 8.290 nan 0.000 0.531 53 E N 1.154 121.297 120.200 -0.095 0.000 2.316 53 E HA 0.126 4.476 4.350 -0.000 0.000 0.275 53 E C -0.795 175.799 176.600 -0.010 0.000 1.029 53 E CA -0.307 56.049 56.400 -0.072 0.000 0.871 53 E CB 0.824 30.498 29.700 -0.043 0.000 1.022 53 E HN 0.038 nan 8.360 nan 0.000 0.418 54 D N 3.072 123.491 120.400 0.032 0.000 2.688 54 D HA 0.035 4.675 4.640 -0.000 0.000 0.228 54 D C -0.543 175.810 176.300 0.088 0.000 1.116 54 D CA 0.065 54.129 54.000 0.105 0.000 1.023 54 D CB -0.186 40.701 40.800 0.146 0.000 1.100 54 D HN 0.185 nan 8.370 nan 0.000 0.487 55 T N 0.794 115.373 114.554 0.041 0.000 2.940 55 T HA -0.056 4.293 4.350 -0.000 0.000 0.309 55 T C 0.878 175.602 174.700 0.038 0.000 1.056 55 T CA -0.002 62.020 62.100 -0.130 0.000 1.137 55 T CB 0.482 69.148 68.868 -0.337 0.000 0.976 55 T HN 0.460 nan 8.240 nan 0.000 0.547 56 H N -0.905 118.274 119.070 0.182 0.000 3.631 56 H HA -0.164 4.392 4.556 -0.000 0.000 0.202 56 H C 1.494 176.900 175.328 0.131 0.000 1.029 56 H CA 0.792 56.958 56.048 0.196 0.000 1.208 56 H CB -2.091 27.873 29.762 0.337 0.000 1.124 56 H HN 0.449 nan 8.280 nan 0.000 0.329 57 V N 1.904 121.911 119.914 0.154 0.000 2.490 57 V HA -0.254 3.866 4.120 -0.000 0.000 0.250 57 V C 2.541 178.750 176.094 0.192 0.000 1.061 57 V CA 2.418 64.778 62.300 0.100 0.000 1.064 57 V CB -0.261 31.608 31.823 0.076 0.000 0.670 57 V HN 0.614 nan 8.190 nan 0.000 0.461 58 D N 1.127 121.614 120.400 0.145 0.000 2.144 58 D HA -0.152 4.487 4.640 -0.000 0.000 0.200 58 D C 2.008 178.421 176.300 0.187 0.000 0.978 58 D CA 1.664 55.754 54.000 0.150 0.000 0.833 58 D CB -0.204 40.659 40.800 0.105 0.000 0.961 58 D HN 0.423 nan 8.370 nan 0.000 0.470 59 A N 0.754 123.701 122.820 0.212 0.000 1.968 59 A HA 0.060 4.380 4.320 -0.000 0.000 0.217 59 A C 2.605 180.292 177.584 0.172 0.000 1.169 59 A CA 0.481 52.660 52.037 0.238 0.000 0.638 59 A CB -0.742 18.453 19.000 0.325 0.000 0.812 59 A HN 0.251 nan 8.150 nan 0.000 0.446 60 L N -2.568 118.685 121.223 0.049 0.000 2.083 60 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 60 L C 1.623 178.301 176.870 -0.320 0.000 1.083 60 L CA 0.954 55.587 54.840 -0.345 0.000 0.752 60 L CB -0.303 41.427 42.059 -0.548 0.000 0.899 60 L HN 0.643 nan 8.230 nan 0.000 0.433 61 W N 0.173 121.414 121.300 -0.098 0.000 3.269 61 W HA 0.105 4.765 4.660 -0.000 0.000 0.413 61 W C 1.871 178.368 176.519 -0.036 0.000 1.057 61 W CA -0.328 56.974 57.345 -0.071 0.000 1.953 61 W CB -0.366 29.053 29.460 -0.067 0.000 1.053 61 W HN 0.214 nan 8.180 nan 0.000 0.753 62 E N 0.152 120.433 120.200 0.136 0.000 2.187 62 E HA -0.279 4.071 4.350 -0.000 0.000 0.199 62 E C 2.150 178.802 176.600 0.086 0.000 1.004 62 E CA 1.719 58.182 56.400 0.105 0.000 0.813 62 E CB -0.513 29.235 29.700 0.081 0.000 0.736 62 E HN 0.190 nan 8.360 nan 0.000 0.468 63 A N 1.364 124.226 122.820 0.070 0.000 2.076 63 A HA -0.114 4.206 4.320 -0.000 0.000 0.220 63 A C 2.445 180.072 177.584 0.072 0.000 1.160 63 A CA 1.324 53.393 52.037 0.054 0.000 0.653 63 A CB -0.727 18.289 19.000 0.027 0.000 0.801 63 A HN 0.216 nan 8.150 nan 0.000 0.455 64 V N 1.247 121.229 119.914 0.112 0.000 2.250 64 V HA -0.222 3.898 4.120 -0.000 0.000 0.250 64 V C 0.091 176.216 176.094 0.052 0.000 1.060 64 V CA 2.732 65.087 62.300 0.091 0.000 1.030 64 V CB -1.431 30.448 31.823 0.094 0.000 0.643 64 V HN 0.528 nan 8.190 nan 0.000 0.445 65 P HA -0.124 nan 4.420 nan 0.000 0.229 65 P C 1.351 178.671 177.300 0.034 0.000 1.160 65 P CA 1.182 64.305 63.100 0.039 0.000 0.777 65 P CB -0.140 31.586 31.700 0.042 0.000 0.814 66 R N 0.263 120.783 120.500 0.035 0.000 2.235 66 R HA 0.023 4.363 4.340 -0.000 0.000 0.213 66 R C 1.820 178.131 176.300 0.020 0.000 1.059 66 R CA 1.138 57.254 56.100 0.026 0.000 0.997 66 R CB -0.381 29.934 30.300 0.025 0.000 0.884 66 R HN 0.211 nan 8.270 nan 0.000 0.462 67 V N -4.015 115.911 119.914 0.019 0.000 3.427 67 V HA 0.524 4.644 4.120 -0.000 0.000 0.305 67 V C 0.847 176.942 176.094 0.001 0.000 1.412 67 V CA 0.431 62.736 62.300 0.008 0.000 1.086 67 V CB 0.541 32.367 31.823 0.005 0.000 0.964 67 V HN 0.346 nan 8.190 nan 0.000 0.439 68 G N -0.676 108.130 108.800 0.010 0.000 2.201 68 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.212 68 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.212 68 G C 0.623 175.526 174.900 0.005 0.000 0.994 68 G CA -0.047 45.059 45.100 0.009 0.000 0.644 68 G HN 1.348 nan 8.290 nan 0.000 0.508 69 G N -0.720 108.084 108.800 0.005 0.000 2.588 69 G HA2 0.575 4.535 3.960 -0.000 0.000 0.281 69 G HA3 0.575 4.535 3.960 -0.000 0.000 0.281 69 G C -0.297 174.613 174.900 0.017 0.000 1.236 69 G CA 0.571 45.675 45.100 0.006 0.000 0.969 69 G HN 0.570 nan 8.290 nan 0.000 0.504 70 T N 0.220 114.781 114.554 0.011 0.000 2.807 70 T HA 0.429 4.779 4.350 -0.000 0.000 0.279 70 T C -0.986 173.708 174.700 -0.011 0.000 0.993 70 T CA -0.226 61.877 62.100 0.006 0.000 0.970 70 T CB 1.528 70.396 68.868 -0.001 0.000 0.950 70 T HN 0.341 nan 8.240 nan 0.000 0.441 71 L N 4.872 126.094 121.223 -0.003 0.000 2.316 71 L HA 0.677 5.017 4.340 -0.000 0.000 0.280 71 L C -1.214 175.647 176.870 -0.015 0.000 1.006 71 L CA -0.887 53.946 54.840 -0.013 0.000 0.836 71 L CB 1.025 43.097 42.059 0.021 0.000 1.221 71 L HN 0.548 nan 8.230 nan 0.000 0.418 72 L N 5.484 126.665 121.223 -0.069 0.000 2.289 72 L HA 0.917 5.257 4.340 -0.000 0.000 0.285 72 L C -0.552 176.317 176.870 -0.002 0.000 1.049 72 L CA 0.065 54.847 54.840 -0.097 0.000 0.804 72 L CB 1.325 43.184 42.059 -0.332 0.000 1.195 72 L HN 0.771 nan 8.230 nan 0.000 0.428 73 A N 4.400 127.290 122.820 0.117 0.000 2.422 73 A HA 0.862 5.182 4.320 -0.000 0.000 0.302 73 A C -0.592 177.147 177.584 0.259 0.000 1.041 73 A CA -0.260 51.878 52.037 0.168 0.000 0.708 73 A CB 1.178 20.235 19.000 0.095 0.000 1.257 73 A HN 1.130 nan 8.150 nan 0.000 0.414 74 A N 1.302 124.194 122.820 0.119 0.000 2.477 74 A HA 0.496 4.816 4.320 -0.000 0.000 0.246 74 A C 1.267 178.731 177.584 -0.200 0.000 1.078 74 A CA 0.588 52.481 52.037 -0.239 0.000 0.770 74 A CB -0.171 18.212 19.000 -1.028 0.000 1.011 74 A HN 1.666 nan 8.150 nan 0.000 0.494 75 T N -0.389 114.114 114.554 -0.084 0.000 3.015 75 T HA 0.243 4.593 4.350 -0.000 0.000 0.250 75 T C 0.366 175.150 174.700 0.139 0.000 1.057 75 T CA 0.294 62.474 62.100 0.133 0.000 1.066 75 T CB -0.513 68.426 68.868 0.118 0.000 0.959 75 T HN 0.618 nan 8.240 nan 0.000 0.488 76 F N 1.831 121.831 119.950 0.085 0.000 2.370 76 F HA 0.768 5.295 4.527 -0.000 0.000 0.324 76 F C -3.023 172.651 175.800 -0.211 0.000 1.116 76 F CA -3.673 54.260 58.000 -0.112 0.000 1.123 76 F CB -0.306 38.589 39.000 -0.175 0.000 1.238 76 F HN -0.229 nan 8.300 nan 0.000 0.536 77 P HA 0.256 nan 4.420 nan 0.000 0.284 77 P C -0.253 176.965 177.300 -0.136 0.000 1.253 77 P CA -0.590 62.283 63.100 -0.377 0.000 0.800 77 P CB 1.269 32.469 31.700 -0.835 0.000 0.961 78 R N 2.127 122.496 120.500 -0.219 0.000 2.152 78 R HA -0.109 4.231 4.340 -0.000 0.000 0.232 78 R C 1.321 177.376 176.300 -0.409 0.000 1.117 78 R CA 1.858 57.836 56.100 -0.204 0.000 0.981 78 R CB -2.080 28.038 30.300 -0.304 0.000 0.870 78 R HN 0.311 nan 8.270 nan 0.000 0.451 79 V N -2.312 117.283 119.914 -0.532 0.000 3.141 79 V HA -0.072 4.048 4.120 -0.000 0.000 0.265 79 V C 1.847 177.940 176.094 -0.002 0.000 1.126 79 V CA 1.014 62.981 62.300 -0.556 0.000 1.141 79 V CB -0.902 30.732 31.823 -0.315 0.000 0.743 79 V HN 0.336 nan 8.190 nan 0.000 0.492 80 Y N 0.925 121.096 120.300 -0.214 0.000 2.230 80 Y HA 0.456 5.006 4.550 -0.000 0.000 0.294 80 Y C 0.939 176.698 175.900 -0.234 0.000 1.120 80 Y CA 0.868 58.697 58.100 -0.452 0.000 1.129 80 Y CB 0.598 38.675 38.460 -0.639 0.000 1.040 80 Y HN 0.288 nan 8.280 nan 0.000 0.519 81 I N 0.307 120.863 120.570 -0.025 0.000 2.722 81 I HA 0.210 4.380 4.170 -0.000 0.000 0.292 81 I C -1.932 174.328 176.117 0.238 0.000 1.267 81 I CA -0.880 60.431 61.300 0.018 0.000 1.036 81 I CB 1.655 39.602 38.000 -0.090 0.000 1.281 81 I HN -0.067 nan 8.210 nan 0.000 0.423 82 D N 8.700 129.250 120.400 0.249 0.000 2.412 82 D HA 0.387 5.027 4.640 -0.000 0.000 0.224 82 D C -2.013 174.534 176.300 0.412 0.000 1.093 82 D CA -2.301 51.882 54.000 0.306 0.000 0.850 82 D CB 1.954 42.944 40.800 0.317 0.000 1.046 82 D HN 0.222 nan 8.370 nan 0.000 0.507 83 P HA -0.024 nan 4.420 nan 0.000 0.230 83 P C 0.636 178.130 177.300 0.324 0.000 1.158 83 P CA 0.489 63.715 63.100 0.210 0.000 0.769 83 P CB 0.360 31.903 31.700 -0.261 0.000 0.807 84 N N -0.822 118.068 118.700 0.317 0.000 2.383 84 N HA 0.030 4.770 4.740 -0.000 0.000 0.192 84 N C 0.522 176.207 175.510 0.292 0.000 1.141 84 N CA 0.224 53.453 53.050 0.300 0.000 0.851 84 N CB -0.042 38.603 38.487 0.265 0.000 0.976 84 N HN -0.040 nan 8.380 nan 0.000 0.465 88 D N -1.358 118.992 120.400 -0.082 0.000 2.340 88 D HA -0.007 4.633 4.640 -0.000 0.000 0.217 88 D C 0.542 176.764 176.300 -0.130 0.000 1.081 88 D CA 0.023 53.971 54.000 -0.087 0.000 0.842 88 D CB 0.077 40.873 40.800 -0.007 0.000 0.934 88 D HN 0.017 nan 8.370 nan 0.000 0.511 89 D N 0.870 121.195 120.400 -0.126 0.000 2.896 89 D HA 0.240 4.880 4.640 -0.000 0.000 0.240 89 D C -0.594 175.618 176.300 -0.146 0.000 1.193 89 D CA -0.266 53.675 54.000 -0.098 0.000 0.983 89 D CB -0.521 40.258 40.800 -0.034 0.000 1.074 89 D HN 0.280 nan 8.370 nan 0.000 0.496 90 I N 0.528 120.966 120.570 -0.221 0.000 2.582 90 I HA 0.190 4.360 4.170 -0.000 0.000 0.292 90 I C -0.282 175.704 176.117 -0.218 0.000 1.066 90 I CA -1.166 59.967 61.300 -0.278 0.000 1.053 90 I CB 2.226 39.906 38.000 -0.533 0.000 1.241 90 I HN -0.136 nan 8.210 nan 0.000 0.421 91 D N 7.901 128.205 120.400 -0.160 0.000 2.295 91 D HA 0.249 4.889 4.640 -0.000 0.000 0.248 91 D C -1.722 174.509 176.300 -0.115 0.000 1.154 91 D CA -2.199 51.733 54.000 -0.113 0.000 0.857 91 D CB 1.746 42.499 40.800 -0.078 0.000 1.117 91 D HN 0.131 nan 8.370 nan 0.000 0.468 92 P HA -0.193 nan 4.420 nan 0.000 0.218 92 P C 0.818 178.097 177.300 -0.034 0.000 1.150 92 P CA 1.585 64.653 63.100 -0.054 0.000 0.841 92 P CB 0.124 31.813 31.700 -0.019 0.000 0.784 93 A N 0.070 122.871 122.820 -0.032 0.000 2.168 93 A HA -0.175 4.145 4.320 -0.000 0.000 0.215 93 A C 2.113 179.686 177.584 -0.018 0.000 1.152 93 A CA 1.084 53.110 52.037 -0.018 0.000 0.716 93 A CB -1.074 17.917 19.000 -0.015 0.000 0.794 93 A HN 0.419 nan 8.150 nan 0.000 0.465 94 Q N -0.582 119.197 119.800 -0.035 0.000 2.451 94 Q HA 0.219 4.559 4.340 -0.000 0.000 0.206 94 Q C 0.047 176.021 176.000 -0.044 0.000 0.947 94 Q CA 0.167 55.952 55.803 -0.030 0.000 0.937 94 Q CB -0.254 28.466 28.738 -0.031 0.000 1.025 94 Q HN 0.533 nan 8.270 nan 0.000 0.511 95 L N 1.716 122.916 121.223 -0.039 0.000 2.322 95 L HA 0.386 4.726 4.340 -0.000 0.000 0.279 95 L C -0.032 176.842 176.870 0.008 0.000 1.036 95 L CA -0.740 54.090 54.840 -0.016 0.000 0.807 95 L CB 1.758 43.828 42.059 0.019 0.000 1.226 95 L HN 0.169 nan 8.230 nan 0.000 0.433 96 E N 2.490 122.696 120.200 0.010 0.000 2.105 96 E HA 0.441 4.791 4.350 -0.000 0.000 0.285 96 E C 0.001 176.621 176.600 0.034 0.000 1.055 96 E CA 0.198 56.607 56.400 0.015 0.000 0.843 96 E CB 0.912 30.616 29.700 0.006 0.000 1.067 96 E HN 0.789 nan 8.360 nan 0.000 0.398 97 G N 4.995 113.816 108.800 0.036 0.000 2.707 97 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.686 97 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.686 97 G C -2.816 172.129 174.900 0.076 0.000 1.315 97 G CA -0.636 44.491 45.100 0.046 0.000 0.832 97 G HN 0.530 nan 8.290 nan 0.000 0.573 98 P HA 0.349 nan 4.420 nan 0.000 0.292 98 P C -0.306 177.094 177.300 0.167 0.000 1.283 98 P CA -0.550 62.613 63.100 0.105 0.000 0.835 98 P CB 1.008 32.743 31.700 0.058 0.000 1.017 99 W N 5.403 126.687 121.300 -0.027 0.000 2.218 99 W HA 0.128 4.788 4.660 -0.000 0.000 0.326 99 W C -1.269 175.233 176.519 -0.028 0.000 1.276 99 W CA -1.927 55.399 57.345 -0.032 0.000 1.210 99 W CB 1.183 30.621 29.460 -0.036 0.000 1.143 99 W HN 0.405 nan 8.180 nan 0.000 0.563 100 P HA -0.080 nan 4.420 nan 0.000 0.222 100 P C 0.372 177.581 177.300 -0.153 0.000 1.147 100 P CA 1.271 64.192 63.100 -0.297 0.000 0.790 100 P CB 0.231 31.677 31.700 -0.424 0.000 0.780 101 T N -4.186 110.316 114.554 -0.087 0.000 2.907 101 T HA 0.585 4.934 4.350 -0.000 0.000 0.290 101 T C -3.133 171.696 174.700 0.215 0.000 1.066 101 T CA -2.561 59.578 62.100 0.064 0.000 1.012 101 T CB 1.115 70.015 68.868 0.053 0.000 1.184 101 T HN -0.279 nan 8.240 nan 0.000 0.522 102 P HA 0.344 nan 4.420 nan 0.000 0.268 102 P C -0.879 176.493 177.300 0.120 0.000 1.204 102 P CA -0.289 62.877 63.100 0.111 0.000 0.768 102 P CB 0.296 32.032 31.700 0.061 0.000 0.842 103 L N 1.941 123.203 121.223 0.065 0.000 2.331 103 L HA 0.705 5.045 4.340 -0.000 0.000 0.275 103 L C 0.361 177.217 176.870 -0.023 0.000 1.022 103 L CA -0.778 54.050 54.840 -0.020 0.000 0.812 103 L CB 1.852 43.851 42.059 -0.100 0.000 1.257 103 L HN 0.340 nan 8.230 nan 0.000 0.435 104 A N 3.101 125.897 122.820 -0.041 0.000 3.317 104 A HA 0.486 4.806 4.320 -0.000 0.000 0.307 104 A C -2.506 175.055 177.584 -0.039 0.000 1.003 104 A CA -1.035 50.986 52.037 -0.027 0.000 0.882 104 A CB -0.197 18.797 19.000 -0.011 0.000 1.136 104 A HN 0.371 nan 8.150 nan 0.000 0.488 105 P HA 0.353 nan 4.420 nan 0.000 0.271 105 P C 0.449 177.728 177.300 -0.035 0.000 1.216 105 P CA 0.557 63.624 63.100 -0.055 0.000 0.776 105 P CB 1.530 33.190 31.700 -0.068 0.000 0.881 115 L N -0.301 120.983 121.223 0.100 0.000 2.043 115 L HA 0.192 4.532 4.340 -0.000 0.000 0.212 115 L C 0.760 177.712 176.870 0.138 0.000 1.075 115 L CA 1.669 56.572 54.840 0.105 0.000 0.752 115 L CB -0.221 41.811 42.059 -0.046 0.000 0.891 115 L HN 0.401 nan 8.230 nan 0.000 0.432 116 I N -0.115 120.515 120.570 0.099 0.000 2.390 116 I HA 0.120 4.290 4.170 -0.000 0.000 0.283 116 I C -0.823 175.473 176.117 0.298 0.000 1.016 116 I CA -0.869 60.509 61.300 0.130 0.000 1.151 116 I CB -0.019 37.968 38.000 -0.021 0.000 1.293 116 I HN 0.101 nan 8.210 nan 0.000 0.458 117 W N 4.995 126.341 121.300 0.076 0.000 2.257 117 W HA 0.082 4.742 4.660 -0.000 0.000 0.337 117 W C 1.591 178.215 176.519 0.176 0.000 1.321 117 W CA -0.019 57.389 57.345 0.104 0.000 1.267 117 W CB 0.239 29.763 29.460 0.107 0.000 1.187 117 W HN 0.644 nan 8.180 nan 0.000 0.565 118 S N 0.631 116.482 115.700 0.251 0.000 2.514 118 S HA 0.152 4.622 4.470 -0.000 0.000 0.223 118 S C -0.026 174.655 174.600 0.135 0.000 1.046 118 S CA 0.102 58.435 58.200 0.222 0.000 0.914 118 S CB -0.055 63.206 63.200 0.102 0.000 0.807 118 S HN 0.570 nan 8.310 nan 0.000 0.497 119 N N -0.179 118.567 118.700 0.076 0.000 2.823 119 N HA 0.433 5.173 4.740 -0.000 0.000 0.251 119 N C 0.088 175.641 175.510 0.072 0.000 1.392 119 N CA -0.448 52.628 53.050 0.043 0.000 0.864 119 N CB 1.445 39.933 38.487 0.002 0.000 1.481 119 N HN 0.056 nan 8.380 nan 0.000 0.508 120 V N -4.099 115.860 119.914 0.075 0.000 3.307 120 V HA 0.334 4.453 4.120 -0.000 0.000 0.253 120 V C -0.092 176.024 176.094 0.036 0.000 1.149 120 V CA 1.093 63.462 62.300 0.116 0.000 1.112 120 V CB -0.973 30.912 31.823 0.103 0.000 0.777 120 V HN 0.895 nan 8.190 nan 0.000 0.464 121 D N -0.419 119.982 120.400 0.001 0.000 2.609 121 D HA 0.582 5.222 4.640 -0.000 0.000 0.239 121 D C -0.267 176.020 176.300 -0.023 0.000 1.229 121 D CA 0.053 54.046 54.000 -0.013 0.000 0.808 121 D CB 2.288 43.086 40.800 -0.003 0.000 1.448 121 D HN 0.307 nan 8.370 nan 0.000 0.433 126 I N -0.384 120.134 120.570 -0.086 0.000 3.081 126 I HA 0.081 4.251 4.170 -0.000 0.000 0.274 126 I C -0.148 175.702 176.117 -0.445 0.000 1.178 126 I CA 0.600 61.710 61.300 -0.317 0.000 1.460 126 I CB 0.163 37.902 38.000 -0.436 0.000 1.137 126 I HN 0.327 nan 8.210 nan 0.000 0.443 127 Y N -0.014 120.335 120.300 0.081 0.000 2.602 127 Y HA 0.247 4.797 4.550 -0.000 0.000 0.342 127 Y C 0.244 176.174 175.900 0.050 0.000 1.029 127 Y CA -1.562 56.584 58.100 0.076 0.000 1.080 127 Y CB 0.626 39.145 38.460 0.099 0.000 1.284 127 Y HN -0.045 nan 8.280 nan 0.000 0.485 128 D N 0.115 120.644 120.400 0.215 0.000 2.427 128 D HA 0.144 4.784 4.640 -0.000 0.000 0.224 128 D C -0.130 176.234 176.300 0.107 0.000 1.157 128 D CA -0.163 53.910 54.000 0.123 0.000 0.828 128 D CB 0.150 41.001 40.800 0.085 0.000 0.974 128 D HN 0.739 nan 8.370 nan 0.000 0.498 129 R N -1.781 118.798 120.500 0.130 0.000 2.728 129 R HA 0.429 4.769 4.340 -0.000 0.000 0.274 129 R C -1.380 174.945 176.300 0.042 0.000 1.030 129 R CA -1.019 55.124 56.100 0.072 0.000 0.876 129 R CB 0.921 31.254 30.300 0.055 0.000 1.259 129 R HN -0.258 nan 8.270 nan 0.000 0.468 130 K N 1.509 121.911 120.400 0.003 0.000 2.174 130 K HA 0.365 4.685 4.320 -0.000 0.000 0.275 130 K C -0.149 176.399 176.600 -0.088 0.000 1.015 130 K CA -0.598 55.669 56.287 -0.033 0.000 0.933 130 K CB 1.004 33.497 32.500 -0.011 0.000 1.025 130 K HN 0.322 nan 8.250 nan 0.000 0.463 131 L N 2.177 123.309 121.223 -0.153 0.000 2.417 131 L HA 0.154 4.493 4.340 -0.000 0.000 0.268 131 L C 1.075 177.901 176.870 -0.074 0.000 1.158 131 L CA -0.578 54.154 54.840 -0.181 0.000 0.819 131 L CB 0.437 42.331 42.059 -0.276 0.000 1.112 131 L HN 0.756 nan 8.230 nan 0.000 0.458 132 T N -1.378 113.148 114.554 -0.046 0.000 2.868 132 T HA 0.202 4.552 4.350 -0.000 0.000 0.292 132 T C 1.279 176.010 174.700 0.053 0.000 1.028 132 T CA -0.883 61.220 62.100 0.004 0.000 1.059 132 T CB 1.598 70.469 68.868 0.005 0.000 0.991 132 T HN 0.279 nan 8.240 nan 0.000 0.531 133 V N 2.239 122.212 119.914 0.099 0.000 2.287 133 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 133 V C 3.115 179.286 176.094 0.127 0.000 1.053 133 V CA 2.496 64.915 62.300 0.199 0.000 1.027 133 V CB -1.669 30.230 31.823 0.125 0.000 0.646 133 V HN 1.108 nan 8.190 nan 0.000 0.447 134 A N -0.002 122.841 122.820 0.038 0.000 1.917 134 A HA -0.327 3.993 4.320 -0.000 0.000 0.219 134 A C 2.299 179.900 177.584 0.028 0.000 1.182 134 A CA 2.306 54.350 52.037 0.012 0.000 0.633 134 A CB -0.593 18.407 19.000 -0.001 0.000 0.819 134 A HN 0.755 nan 8.150 nan 0.000 0.448 135 E N -0.289 119.926 120.200 0.024 0.000 2.072 135 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 135 E C 1.741 178.333 176.600 -0.012 0.000 0.985 135 E CA 1.563 57.964 56.400 0.003 0.000 0.801 135 E CB -0.232 29.452 29.700 -0.026 0.000 0.750 135 E HN 0.291 nan 8.360 nan 0.000 0.452 136 V N 1.229 121.155 119.914 0.020 0.000 2.453 136 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 136 V C 2.460 178.620 176.094 0.108 0.000 1.048 136 V CA 1.992 64.302 62.300 0.016 0.000 1.049 136 V CB -0.575 31.265 31.823 0.029 0.000 0.672 136 V HN 0.314 nan 8.190 nan 0.000 0.457 137 Q N -0.341 119.567 119.800 0.178 0.000 2.096 137 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 137 Q C 2.510 178.545 176.000 0.059 0.000 0.982 137 Q CA 1.700 57.574 55.803 0.118 0.000 0.850 137 Q CB -0.209 28.527 28.738 -0.003 0.000 0.901 137 Q HN 0.570 nan 8.270 nan 0.000 0.422 138 R N 0.167 120.695 120.500 0.046 0.000 2.092 138 R HA -0.052 4.288 4.340 -0.000 0.000 0.231 138 R C 2.302 178.658 176.300 0.093 0.000 1.119 138 R CA 0.946 57.078 56.100 0.054 0.000 0.970 138 R CB -0.137 30.197 30.300 0.056 0.000 0.864 138 R HN 0.212 nan 8.270 nan 0.000 0.440 139 R N 0.591 121.129 120.500 0.064 0.000 2.094 139 R HA -0.156 4.184 4.340 -0.000 0.000 0.239 139 R C 2.338 178.707 176.300 0.115 0.000 1.137 139 R CA 1.657 57.803 56.100 0.076 0.000 0.943 139 R CB -0.573 29.557 30.300 -0.283 0.000 0.850 139 R HN 0.219 nan 8.270 nan 0.000 0.433 140 I N 1.320 121.920 120.570 0.050 0.000 2.163 140 I HA -0.311 3.859 4.170 -0.000 0.000 0.243 140 I C 1.851 178.040 176.117 0.120 0.000 1.085 140 I CA 1.259 62.597 61.300 0.064 0.000 1.347 140 I CB -0.395 37.608 38.000 0.006 0.000 1.044 140 I HN 0.192 nan 8.210 nan 0.000 0.408 141 N N 0.912 119.658 118.700 0.077 0.000 2.142 141 N HA -0.127 4.613 4.740 -0.000 0.000 0.186 141 N C 1.941 177.460 175.510 0.015 0.000 1.023 141 N CA 1.309 54.392 53.050 0.054 0.000 0.852 141 N CB -0.298 38.203 38.487 0.024 0.000 0.998 141 N HN 0.373 nan 8.380 nan 0.000 0.424 142 R N -1.073 119.398 120.500 -0.049 0.000 2.127 142 R HA 0.053 4.393 4.340 -0.000 0.000 0.217 142 R C 1.170 177.191 176.300 -0.464 0.000 1.074 142 R CA 0.944 56.872 56.100 -0.287 0.000 0.991 142 R CB -0.002 30.023 30.300 -0.459 0.000 0.895 142 R HN 0.345 nan 8.270 nan 0.000 0.450 143 Y N -2.875 117.366 120.300 -0.098 0.000 2.678 143 Y HA 0.061 4.611 4.550 -0.000 0.000 0.274 143 Y C 1.816 177.620 175.900 -0.159 0.000 1.114 143 Y CA -0.221 57.654 58.100 -0.375 0.000 1.274 143 Y CB -0.535 37.312 38.460 -1.020 0.000 1.438 143 Y HN -0.127 nan 8.280 nan 0.000 0.493 144 Y N 1.508 121.813 120.300 0.008 0.000 2.133 144 Y HA -0.146 4.404 4.550 -0.000 0.000 0.287 144 Y C 2.405 178.473 175.900 0.280 0.000 1.134 144 Y CA 1.593 59.807 58.100 0.190 0.000 1.133 144 Y CB -0.150 38.381 38.460 0.118 0.000 0.987 144 Y HN -0.121 nan 8.280 nan 0.000 0.502 145 R N -0.236 120.525 120.500 0.434 0.000 2.073 145 R HA -0.136 4.204 4.340 -0.000 0.000 0.234 145 R C -0.395 176.034 176.300 0.215 0.000 1.134 145 R CA 1.917 58.211 56.100 0.324 0.000 0.952 145 R CB -1.746 28.690 30.300 0.227 0.000 0.850 145 R HN 0.345 nan 8.270 nan 0.000 0.433 146 P HA -0.194 nan 4.420 nan 0.000 0.215 146 P C 1.003 178.384 177.300 0.136 0.000 1.157 146 P CA 1.168 64.415 63.100 0.245 0.000 0.868 146 P CB -0.171 31.735 31.700 0.343 0.000 0.788 147 Y N -0.361 119.994 120.300 0.092 0.000 2.081 147 Y HA -0.296 4.253 4.550 -0.000 0.000 0.280 147 Y C 2.607 178.292 175.900 -0.358 0.000 1.163 147 Y CA 1.875 59.881 58.100 -0.157 0.000 1.135 147 Y CB -0.922 37.620 38.460 0.137 0.000 0.970 147 Y HN 0.076 nan 8.280 nan 0.000 0.498 148 H N -0.753 118.267 119.070 -0.084 0.000 2.389 148 H HA -0.079 4.477 4.556 -0.000 0.000 0.299 148 H C 2.298 177.513 175.328 -0.188 0.000 1.081 148 H CA 1.054 56.995 56.048 -0.178 0.000 1.345 148 H CB -0.330 29.332 29.762 -0.168 0.000 1.393 148 H HN 0.528 nan 8.280 nan 0.000 0.520 149 A N 1.169 123.962 122.820 -0.046 0.000 1.948 149 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 149 A C 2.673 180.137 177.584 -0.200 0.000 1.177 149 A CA 1.771 53.764 52.037 -0.073 0.000 0.636 149 A CB -0.737 18.261 19.000 -0.003 0.000 0.815 149 A HN 0.458 nan 8.150 nan 0.000 0.449 150 A N -0.755 121.826 122.820 -0.399 0.000 1.898 150 A HA 0.044 4.363 4.320 -0.000 0.000 0.216 150 A C 2.121 179.419 177.584 -0.476 0.000 1.181 150 A CA 1.628 53.349 52.037 -0.528 0.000 0.620 150 A CB -0.591 17.723 19.000 -1.143 0.000 0.819 150 A HN 0.640 nan 8.150 nan 0.000 0.442 151 L N -0.078 120.784 121.223 -0.601 0.000 1.994 151 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 151 L C 2.490 179.169 176.870 -0.318 0.000 1.071 151 L CA 2.859 57.391 54.840 -0.513 0.000 0.745 151 L CB -1.199 40.460 42.059 -0.667 0.000 0.892 151 L HN 0.384 nan 8.230 nan 0.000 0.431 152 T N -0.647 113.762 114.554 -0.241 0.000 2.665 152 T HA -0.268 4.082 4.350 -0.000 0.000 0.268 152 T C 1.727 176.361 174.700 -0.111 0.000 1.035 152 T CA 1.747 63.765 62.100 -0.137 0.000 1.151 152 T CB -0.304 68.521 68.868 -0.072 0.000 0.862 152 T HN 0.442 nan 8.240 nan 0.000 0.438 153 E N 1.483 121.615 120.200 -0.115 0.000 2.077 153 E HA -0.050 4.300 4.350 -0.000 0.000 0.193 153 E C 2.159 178.722 176.600 -0.062 0.000 0.989 153 E CA 1.485 57.842 56.400 -0.072 0.000 0.800 153 E CB -0.598 29.061 29.700 -0.068 0.000 0.746 153 E HN 0.454 nan 8.360 nan 0.000 0.452 154 A N -0.051 122.708 122.820 -0.102 0.000 1.897 154 A HA -0.058 4.262 4.320 -0.000 0.000 0.215 154 A C 2.504 180.066 177.584 -0.035 0.000 1.181 154 A CA 1.434 53.430 52.037 -0.068 0.000 0.620 154 A CB -0.623 18.311 19.000 -0.109 0.000 0.821 154 A HN 0.195 nan 8.150 nan 0.000 0.443 155 V N 0.281 120.147 119.914 -0.079 0.000 2.307 155 V HA -0.167 3.953 4.120 -0.000 0.000 0.245 155 V C 2.533 178.639 176.094 0.020 0.000 1.045 155 V CA 2.034 64.302 62.300 -0.053 0.000 1.024 155 V CB -0.650 31.085 31.823 -0.146 0.000 0.651 155 V HN 0.499 nan 8.190 nan 0.000 0.449 156 E N 0.582 120.782 120.200 0.000 0.000 2.150 156 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 156 E C 2.307 178.966 176.600 0.097 0.000 0.985 156 E CA 1.292 57.719 56.400 0.046 0.000 0.814 156 E CB -0.706 28.995 29.700 0.002 0.000 0.752 156 E HN 0.599 nan 8.360 nan 0.000 0.466 157 G N 1.592 110.430 108.800 0.064 0.000 2.433 157 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.216 157 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.216 157 G C 1.781 176.757 174.900 0.127 0.000 1.186 157 G CA 1.563 46.706 45.100 0.073 0.000 0.779 157 G HN 0.397 nan 8.290 nan 0.000 0.543 158 A N 0.094 123.014 122.820 0.167 0.000 1.873 158 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 158 A C 2.278 180.042 177.584 0.299 0.000 1.193 158 A CA 1.974 54.177 52.037 0.277 0.000 0.629 158 A CB -0.861 18.256 19.000 0.195 0.000 0.826 158 A HN 0.530 nan 8.150 nan 0.000 0.447 159 Y N 0.019 120.383 120.300 0.107 0.000 2.200 159 Y HA -0.207 4.342 4.550 -0.000 0.000 0.290 159 Y C 2.618 178.556 175.900 0.064 0.000 1.137 159 Y CA 2.292 60.435 58.100 0.071 0.000 1.163 159 Y CB -0.345 38.115 38.460 0.000 0.000 0.988 159 Y HN 0.495 nan 8.280 nan 0.000 0.518 160 Q N 0.214 120.106 119.800 0.152 0.000 2.084 160 Q HA -0.247 4.093 4.340 -0.000 0.000 0.202 160 Q C 2.485 178.442 176.000 -0.072 0.000 0.978 160 Q CA 1.959 57.793 55.803 0.052 0.000 0.844 160 Q CB -0.213 28.568 28.738 0.071 0.000 0.898 160 Q HN 0.505 nan 8.270 nan 0.000 0.426 161 R N -1.207 119.245 120.500 -0.080 0.000 2.075 161 R HA -0.066 4.274 4.340 -0.000 0.000 0.226 161 R C 1.277 177.347 176.300 -0.383 0.000 1.114 161 R CA 1.360 57.297 56.100 -0.271 0.000 0.972 161 R CB -0.005 30.064 30.300 -0.385 0.000 0.869 161 R HN 0.264 nan 8.270 nan 0.000 0.437 162 F N -0.892 118.995 119.950 -0.105 0.000 2.678 162 F HA 0.359 4.886 4.527 -0.000 0.000 0.291 162 F C 1.550 177.236 175.800 -0.191 0.000 1.123 162 F CA 0.673 58.617 58.000 -0.092 0.000 1.395 162 F CB 0.867 39.865 39.000 -0.004 0.000 1.121 162 F HN 0.313 nan 8.300 nan 0.000 0.592 163 G N 0.745 109.375 108.800 -0.283 0.000 2.148 163 G HA2 0.003 3.963 3.960 -0.000 0.000 0.254 163 G HA3 0.003 3.963 3.960 -0.000 0.000 0.254 163 G C 0.059 174.662 174.900 -0.495 0.000 0.981 163 G CA 0.098 44.858 45.100 -0.567 0.000 0.670 163 G HN 0.819 nan 8.290 nan 0.000 0.528 164 A N -2.121 120.527 122.820 -0.287 0.000 2.610 164 A HA 1.006 5.326 4.320 -0.000 0.000 0.291 164 A C -0.963 176.578 177.584 -0.072 0.000 1.086 164 A CA 0.093 52.023 52.037 -0.178 0.000 0.677 164 A CB 2.078 20.940 19.000 -0.230 0.000 1.278 164 A HN 1.836 nan 8.150 nan 0.000 0.414 165 V N 0.552 120.310 119.914 -0.260 0.000 3.048 165 V HA 0.759 4.879 4.120 -0.000 0.000 0.303 165 V C -2.076 173.829 176.094 -0.315 0.000 1.214 165 V CA -0.554 61.697 62.300 -0.081 0.000 0.984 165 V CB 2.073 33.947 31.823 0.084 0.000 1.054 165 V HN 0.863 nan 8.190 nan 0.000 0.430 166 W N 5.660 126.995 121.300 0.058 0.000 2.499 166 W HA 0.430 5.090 4.660 -0.000 0.000 0.320 166 W C -0.532 176.027 176.519 0.067 0.000 1.010 166 W CA -0.518 56.863 57.345 0.060 0.000 1.267 166 W CB 1.298 30.784 29.460 0.044 0.000 1.316 166 W HN 0.744 nan 8.180 nan 0.000 0.431 167 H N 4.308 123.436 119.070 0.097 0.000 2.488 167 H HA 0.476 5.032 4.556 -0.000 0.000 0.322 167 H C -1.195 174.128 175.328 -0.009 0.000 1.078 167 H CA -0.344 55.713 56.048 0.016 0.000 1.260 167 H CB 1.260 31.008 29.762 -0.022 0.000 1.425 167 H HN 0.336 nan 8.280 nan 0.000 0.471 168 L N 5.586 126.555 121.223 -0.423 0.000 2.305 168 L HA 0.248 4.588 4.340 -0.000 0.000 0.284 168 L C 0.327 176.778 176.870 -0.699 0.000 1.013 168 L CA -0.630 53.891 54.840 -0.531 0.000 0.819 168 L CB 1.436 43.230 42.059 -0.442 0.000 1.227 168 L HN 0.623 nan 8.230 nan 0.000 0.417 169 N N 5.029 123.357 118.700 -0.618 0.000 2.437 169 N HA 0.444 5.184 4.740 -0.000 0.000 0.259 169 N C -1.348 174.031 175.510 -0.219 0.000 0.983 169 N CA -0.467 52.380 53.050 -0.339 0.000 0.937 169 N CB 1.048 39.453 38.487 -0.137 0.000 1.122 169 N HN 0.518 nan 8.380 nan 0.000 0.499 170 L N 4.180 125.163 121.223 -0.400 0.000 2.322 170 L HA 0.508 4.848 4.340 -0.000 0.000 0.281 170 L C -0.102 176.435 176.870 -0.556 0.000 1.014 170 L CA -0.715 53.871 54.840 -0.423 0.000 0.815 170 L CB 1.515 43.192 42.059 -0.637 0.000 1.247 170 L HN 0.466 nan 8.230 nan 0.000 0.421 171 H N 0.629 119.659 119.070 -0.066 0.000 2.990 171 H HA 0.568 5.124 4.556 -0.000 0.000 0.343 171 H C -0.875 174.474 175.328 0.035 0.000 1.270 171 H CA -0.631 55.406 56.048 -0.018 0.000 1.118 171 H CB 2.415 32.129 29.762 -0.080 0.000 1.861 171 H HN 0.653 nan 8.280 nan 0.000 0.544 175 N N 0.741 119.452 118.700 0.018 0.000 2.309 175 N HA -0.116 4.624 4.740 -0.000 0.000 0.182 175 N C 0.885 176.418 175.510 0.037 0.000 1.018 175 N CA 1.395 54.459 53.050 0.023 0.000 0.876 175 N CB -0.195 38.304 38.487 0.021 0.000 0.972 175 N HN 0.508 nan 8.380 nan 0.000 0.434 176 N N -0.221 118.504 118.700 0.041 0.000 2.378 176 N HA 0.165 4.905 4.740 -0.000 0.000 0.243 176 N C 0.790 176.331 175.510 0.051 0.000 1.137 176 N CA 0.136 53.220 53.050 0.057 0.000 0.862 176 N CB -0.192 38.325 38.487 0.051 0.000 1.116 176 N HN 0.031 nan 8.380 nan 0.000 0.499 177 A N 0.068 122.898 122.820 0.016 0.000 1.986 177 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 177 A C 1.438 178.991 177.584 -0.051 0.000 1.171 177 A CA 1.037 53.070 52.037 -0.006 0.000 0.640 177 A CB -0.805 18.195 19.000 0.001 0.000 0.811 177 A HN 0.345 nan 8.150 nan 0.000 0.451 178 Y N -0.372 119.922 120.300 -0.010 0.000 2.200 178 Y HA -0.137 4.412 4.550 -0.000 0.000 0.290 178 Y C 2.455 178.336 175.900 -0.030 0.000 1.137 178 Y CA 1.332 59.408 58.100 -0.040 0.000 1.163 178 Y CB -0.564 37.880 38.460 -0.027 0.000 0.988 178 Y HN 0.587 nan 8.280 nan 0.000 0.518 179 E N 0.315 120.604 120.200 0.148 0.000 2.051 179 E HA -0.219 4.131 4.350 -0.000 0.000 0.192 179 E C 2.232 178.859 176.600 0.045 0.000 0.991 179 E CA 1.322 57.767 56.400 0.076 0.000 0.799 179 E CB -0.048 29.689 29.700 0.062 0.000 0.748 179 E HN 0.372 nan 8.360 nan 0.000 0.449 180 R N 0.063 120.588 120.500 0.041 0.000 2.092 180 R HA -0.007 4.333 4.340 -0.000 0.000 0.231 180 R C 1.081 177.383 176.300 0.004 0.000 1.119 180 R CA 0.520 56.633 56.100 0.021 0.000 0.970 180 R CB -0.282 30.040 30.300 0.037 0.000 0.864 180 R HN 0.205 nan 8.270 nan 0.000 0.440 181 L N 0.220 121.446 121.223 0.005 0.000 2.479 181 L HA 0.204 4.544 4.340 -0.000 0.000 0.249 181 L C 1.224 178.096 176.870 0.004 0.000 1.178 181 L CA -0.126 54.705 54.840 -0.015 0.000 0.811 181 L CB 0.268 42.293 42.059 -0.058 0.000 1.187 181 L HN 0.014 nan 8.230 nan 0.000 0.480 182 K N 1.891 122.289 120.400 -0.005 0.000 3.129 182 K HA 0.509 4.829 4.320 -0.000 0.000 0.241 182 K C -0.385 176.217 176.600 0.003 0.000 1.239 182 K CA 0.096 56.382 56.287 -0.002 0.000 1.239 182 K CB -0.983 31.509 32.500 -0.014 0.000 1.347 182 K HN 0.460 nan 8.250 nan 0.000 0.435 183 I N 0.389 120.977 120.570 0.029 0.000 2.441 183 I HA 0.218 4.388 4.170 -0.000 0.000 0.295 183 I C -0.033 176.058 176.117 -0.044 0.000 0.994 183 I CA -1.116 60.193 61.300 0.015 0.000 1.144 183 I CB 2.518 40.577 38.000 0.098 0.000 1.314 183 I HN 0.229 nan 8.210 nan 0.000 0.445 184 Q N 5.044 124.782 119.800 -0.104 0.000 2.400 184 Q HA 0.357 4.697 4.340 -0.000 0.000 0.255 184 Q C -0.660 175.185 176.000 -0.259 0.000 1.008 184 Q CA -0.572 55.141 55.803 -0.150 0.000 0.841 184 Q CB 1.646 30.330 28.738 -0.090 0.000 1.220 184 Q HN 0.730 nan 8.270 nan 0.000 0.474 185 S N 4.241 119.659 115.700 -0.471 0.000 2.462 185 S HA 0.537 5.007 4.470 -0.000 0.000 0.294 185 S C -1.297 173.115 174.600 -0.313 0.000 1.144 185 S CA -1.482 56.377 58.200 -0.569 0.000 1.088 185 S CB 1.304 63.690 63.200 -1.357 0.000 1.009 185 S HN 0.812 nan 8.310 nan 0.000 0.484 186 P HA 0.087 nan 4.420 nan 0.000 0.242 186 P C -0.298 176.954 177.300 -0.081 0.000 1.197 186 P CA 0.272 63.306 63.100 -0.109 0.000 0.765 186 P CB 0.199 31.855 31.700 -0.074 0.000 0.936 187 R N 1.107 121.547 120.500 -0.101 0.000 2.589 187 R HA 0.480 4.820 4.340 -0.000 0.000 0.293 187 R C -2.429 173.893 176.300 0.036 0.000 0.963 187 R CA -2.264 53.826 56.100 -0.016 0.000 0.905 187 R CB 0.873 31.191 30.300 0.030 0.000 1.144 187 R HN 0.019 nan 8.270 nan 0.000 0.459 188 P HA -0.002 nan 4.420 nan 0.000 0.271 188 P C -0.516 176.953 177.300 0.280 0.000 1.218 188 P CA -0.572 62.632 63.100 0.174 0.000 0.780 188 P CB 0.623 32.391 31.700 0.114 0.000 0.901 189 L N 2.185 123.613 121.223 0.342 0.000 2.540 189 L HA 0.197 4.537 4.340 -0.000 0.000 0.276 189 L C 0.465 177.406 176.870 0.119 0.000 1.212 189 L CA 0.326 55.265 54.840 0.164 0.000 0.893 189 L CB -0.486 41.569 42.059 -0.006 0.000 1.138 189 L HN 0.549 nan 8.230 nan 0.000 0.491 190 A N 3.908 126.794 122.820 0.110 0.000 2.296 190 A HA 0.238 4.558 4.320 -0.000 0.000 0.264 190 A C 0.913 178.566 177.584 0.116 0.000 1.097 190 A CA -0.087 52.030 52.037 0.134 0.000 0.811 190 A CB 0.089 19.184 19.000 0.158 0.000 1.072 190 A HN 0.858 nan 8.150 nan 0.000 0.495 191 D N -0.768 119.734 120.400 0.170 0.000 2.149 191 D HA 0.043 4.682 4.640 -0.000 0.000 0.201 191 D C -0.453 175.802 176.300 -0.075 0.000 0.972 191 D CA 1.575 55.650 54.000 0.125 0.000 0.835 191 D CB -0.052 40.948 40.800 0.334 0.000 0.966 191 D HN 0.394 nan 8.370 nan 0.000 0.476 192 F N 0.005 120.001 119.950 0.076 0.000 2.529 192 F HA 0.352 4.879 4.527 -0.000 0.000 0.320 192 F C -0.170 175.676 175.800 0.077 0.000 1.118 192 F CA -0.950 57.084 58.000 0.057 0.000 0.915 192 F CB 2.148 41.164 39.000 0.026 0.000 1.161 192 F HN -0.433 nan 8.300 nan 0.000 0.445 193 V N 4.946 124.993 119.914 0.222 0.000 2.495 193 V HA 0.462 4.582 4.120 -0.000 0.000 0.298 193 V C -0.419 175.785 176.094 0.182 0.000 1.031 193 V CA -0.798 61.618 62.300 0.194 0.000 0.871 193 V CB 1.892 33.840 31.823 0.208 0.000 0.988 193 V HN 0.514 nan 8.190 nan 0.000 0.432 194 L N 4.542 125.857 121.223 0.153 0.000 2.298 194 L HA 0.719 5.058 4.340 -0.000 0.000 0.284 194 L C 0.616 177.542 176.870 0.093 0.000 1.013 194 L CA -0.318 54.590 54.840 0.114 0.000 0.824 194 L CB 1.597 43.712 42.059 0.092 0.000 1.221 194 L HN 0.770 nan 8.230 nan 0.000 0.418 195 G N 1.119 109.966 108.800 0.078 0.000 2.370 195 G HA2 0.494 4.454 3.960 -0.000 0.000 0.317 195 G HA3 0.494 4.454 3.960 -0.000 0.000 0.317 195 G C -0.363 174.568 174.900 0.051 0.000 1.162 195 G CA -0.249 44.895 45.100 0.073 0.000 0.922 195 G HN 0.755 nan 8.290 nan 0.000 0.454 196 D N 1.271 121.702 120.400 0.051 0.000 2.692 196 D HA 0.038 4.678 4.640 -0.000 0.000 0.290 196 D C 0.709 177.035 176.300 0.044 0.000 1.455 196 D CA -0.768 53.259 54.000 0.045 0.000 0.796 196 D CB 0.034 40.860 40.800 0.043 0.000 1.131 196 D HN 0.285 nan 8.370 nan 0.000 0.467 197 R N 1.462 121.990 120.500 0.047 0.000 3.205 197 R HA -0.154 4.186 4.340 -0.000 0.000 0.249 197 R C -0.788 175.534 176.300 0.037 0.000 0.937 197 R CA 0.924 57.050 56.100 0.042 0.000 0.641 197 R CB -2.595 27.728 30.300 0.039 0.000 1.114 197 R HN 0.401 nan 8.270 nan 0.000 0.451 198 D N -0.650 119.774 120.400 0.040 0.000 2.686 198 D HA -0.206 4.434 4.640 -0.000 0.000 0.235 198 D C 0.969 177.290 176.300 0.034 0.000 1.160 198 D CA 2.251 56.272 54.000 0.036 0.000 0.645 198 D CB -1.263 39.556 40.800 0.031 0.000 1.039 198 D HN 0.915 nan 8.370 nan 0.000 0.423 199 G N -0.958 107.864 108.800 0.037 0.000 2.137 199 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.237 199 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.237 199 G C 0.910 175.830 174.900 0.035 0.000 1.002 199 G CA 1.287 46.409 45.100 0.037 0.000 0.702 199 G HN 0.801 nan 8.290 nan 0.000 0.515 200 T N -4.158 110.416 114.554 0.033 0.000 2.971 200 T HA 0.263 4.613 4.350 -0.000 0.000 0.252 200 T C 2.050 176.765 174.700 0.025 0.000 1.022 200 T CA 1.684 63.801 62.100 0.027 0.000 0.980 200 T CB 0.237 69.119 68.868 0.024 0.000 1.044 200 T HN 0.946 nan 8.240 nan 0.000 0.501 201 T N -1.787 112.785 114.554 0.030 0.000 3.001 201 T HA 0.367 4.717 4.350 -0.000 0.000 0.251 201 T C 0.505 175.221 174.700 0.027 0.000 1.040 201 T CA -0.369 61.747 62.100 0.027 0.000 0.985 201 T CB -0.347 68.543 68.868 0.037 0.000 1.011 201 T HN 0.414 nan 8.240 nan 0.000 0.509 202 C N 3.500 122.825 119.300 0.041 0.000 2.547 202 C HA 0.669 5.129 4.460 -0.000 0.000 0.313 202 C C -0.535 174.504 174.990 0.082 0.000 1.191 202 C CA -1.091 57.965 59.018 0.064 0.000 1.474 202 C CB 1.220 29.009 27.740 0.082 0.000 2.081 202 C HN 0.749 nan 8.230 nan 0.000 0.476 203 E N 6.487 126.758 120.200 0.118 0.000 2.414 203 E HA 0.155 4.505 4.350 -0.000 0.000 0.263 203 E C -1.866 174.825 176.600 0.151 0.000 1.000 203 E CA -0.706 55.782 56.400 0.147 0.000 0.914 203 E CB 0.302 30.130 29.700 0.213 0.000 0.948 203 E HN 0.489 nan 8.360 nan 0.000 0.444 204 P HA -0.157 nan 4.420 nan 0.000 0.218 204 P C 1.244 178.582 177.300 0.065 0.000 1.149 204 P CA 1.545 64.692 63.100 0.078 0.000 0.817 204 P CB 0.030 31.770 31.700 0.066 0.000 0.785 205 G N 0.516 109.386 108.800 0.117 0.000 2.432 205 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.219 205 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.219 205 G C 1.490 176.281 174.900 -0.181 0.000 1.135 205 G CA 0.513 45.666 45.100 0.089 0.000 0.767 205 G HN 0.248 nan 8.290 nan 0.000 0.550 206 L N 0.868 121.965 121.223 -0.211 0.000 2.072 206 L HA 0.076 4.416 4.340 -0.000 0.000 0.205 206 L C 2.891 179.628 176.870 -0.221 0.000 1.079 206 L CA 1.243 55.810 54.840 -0.454 0.000 0.752 206 L CB -0.383 41.559 42.059 -0.195 0.000 0.906 206 L HN 0.076 nan 8.230 nan 0.000 0.436 207 V N -0.268 119.599 119.914 -0.078 0.000 2.407 207 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 207 V C 2.250 178.307 176.094 -0.061 0.000 1.055 207 V CA 1.836 64.110 62.300 -0.043 0.000 1.049 207 V CB -0.942 30.885 31.823 0.006 0.000 0.662 207 V HN 0.400 nan 8.190 nan 0.000 0.455 208 D N 0.018 120.379 120.400 -0.065 0.000 2.097 208 D HA -0.130 4.510 4.640 -0.000 0.000 0.195 208 D C 1.984 178.231 176.300 -0.089 0.000 0.989 208 D CA 1.034 55.002 54.000 -0.054 0.000 0.827 208 D CB -0.375 40.407 40.800 -0.031 0.000 0.966 208 D HN 0.305 nan 8.370 nan 0.000 0.456 209 L N 0.780 121.905 121.223 -0.162 0.000 1.970 209 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 209 L C 2.299 179.078 176.870 -0.151 0.000 1.071 209 L CA 1.511 56.237 54.840 -0.189 0.000 0.751 209 L CB -0.815 41.027 42.059 -0.361 0.000 0.889 209 L HN -0.083 nan 8.230 nan 0.000 0.432 210 V N -0.160 119.660 119.914 -0.155 0.000 2.295 210 V HA -0.305 3.815 4.120 -0.000 0.000 0.246 210 V C 2.594 178.608 176.094 -0.133 0.000 1.049 210 V CA 1.945 64.166 62.300 -0.132 0.000 1.024 210 V CB -0.703 31.064 31.823 -0.093 0.000 0.648 210 V HN 0.627 nan 8.190 nan 0.000 0.447 211 E N 0.470 120.615 120.200 -0.091 0.000 2.038 211 E HA -0.312 4.037 4.350 -0.000 0.000 0.195 211 E C 2.449 179.012 176.600 -0.062 0.000 1.000 211 E CA 1.946 58.308 56.400 -0.064 0.000 0.803 211 E CB -0.178 29.507 29.700 -0.024 0.000 0.750 211 E HN 0.507 nan 8.360 nan 0.000 0.448 212 R N 0.216 120.682 120.500 -0.057 0.000 2.073 212 R HA -0.154 4.186 4.340 -0.000 0.000 0.234 212 R C 2.256 178.525 176.300 -0.051 0.000 1.134 212 R CA 1.682 57.757 56.100 -0.042 0.000 0.952 212 R CB -0.072 30.205 30.300 -0.039 0.000 0.850 212 R HN 0.160 nan 8.270 nan 0.000 0.433 213 E N 0.802 120.957 120.200 -0.075 0.000 2.085 213 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 213 E C 2.141 178.695 176.600 -0.077 0.000 0.994 213 E CA 1.234 57.588 56.400 -0.076 0.000 0.801 213 E CB -0.200 29.442 29.700 -0.096 0.000 0.743 213 E HN 0.436 nan 8.360 nan 0.000 0.453 214 L N 0.245 121.386 121.223 -0.136 0.000 2.056 214 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 214 L C 2.676 179.576 176.870 0.050 0.000 1.078 214 L CA 1.064 55.823 54.840 -0.134 0.000 0.749 214 L CB -0.319 41.453 42.059 -0.478 0.000 0.901 214 L HN 0.029 nan 8.230 nan 0.000 0.433 215 R N 0.067 120.574 120.500 0.012 0.000 2.120 215 R HA -0.169 4.171 4.340 -0.000 0.000 0.234 215 R C 2.076 178.383 176.300 0.012 0.000 1.123 215 R CA 1.242 57.362 56.100 0.034 0.000 0.975 215 R CB -0.232 30.080 30.300 0.020 0.000 0.866 215 R HN 0.453 nan 8.270 nan 0.000 0.446 216 E N 0.478 120.677 120.200 -0.002 0.000 2.204 216 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 216 E C 1.301 177.890 176.600 -0.018 0.000 0.989 216 E CA 0.956 57.349 56.400 -0.012 0.000 0.824 216 E CB 0.133 29.823 29.700 -0.017 0.000 0.756 216 E HN 0.282 nan 8.360 nan 0.000 0.477 217 K N -0.885 119.516 120.400 0.002 0.000 2.404 217 K HA 0.094 4.414 4.320 -0.000 0.000 0.194 217 K C 0.900 177.381 176.600 -0.197 0.000 1.023 217 K CA 0.453 56.725 56.287 -0.025 0.000 1.094 217 K CB 0.980 33.552 32.500 0.121 0.000 0.841 217 K HN 0.201 nan 8.250 nan 0.000 0.523 218 G N 0.298 109.003 108.800 -0.159 0.000 2.184 218 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.206 218 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.206 218 G C -0.429 174.329 174.900 -0.236 0.000 0.995 218 G CA -0.539 44.430 45.100 -0.220 0.000 0.651 218 G HN 0.157 nan 8.290 nan 0.000 0.511 219 Y N 1.876 122.202 120.300 0.043 0.000 2.307 219 Y HA 0.546 5.096 4.550 -0.000 0.000 0.324 219 Y C 1.393 177.355 175.900 0.102 0.000 1.238 219 Y CA 0.201 58.370 58.100 0.115 0.000 1.280 219 Y CB 1.030 39.611 38.460 0.202 0.000 1.248 219 Y HN 0.226 nan 8.280 nan 0.000 0.508 220 T N -0.442 114.288 114.554 0.293 0.000 2.889 220 T HA 0.683 5.033 4.350 -0.000 0.000 0.291 220 T C -0.685 174.169 174.700 0.257 0.000 0.995 220 T CA -0.716 61.509 62.100 0.208 0.000 1.092 220 T CB 0.897 69.861 68.868 0.160 0.000 0.954 220 T HN 0.361 nan 8.240 nan 0.000 0.506 221 V N 1.518 121.542 119.914 0.183 0.000 2.638 221 V HA 0.779 4.899 4.120 -0.000 0.000 0.306 221 V C -0.005 176.172 176.094 0.139 0.000 1.052 221 V CA -1.060 61.348 62.300 0.180 0.000 0.885 221 V CB 1.452 33.340 31.823 0.108 0.000 0.999 221 V HN 1.351 nan 8.190 nan 0.000 0.424 222 A N 4.904 127.813 122.820 0.148 0.000 2.374 222 A HA 0.879 5.199 4.320 -0.000 0.000 0.317 222 A C -0.393 177.260 177.584 0.115 0.000 1.094 222 A CA -0.840 51.270 52.037 0.122 0.000 0.765 222 A CB 1.389 20.468 19.000 0.131 0.000 1.268 222 A HN 0.803 nan 8.150 nan 0.000 0.438 223 R N 1.992 122.547 120.500 0.093 0.000 2.407 223 R HA 0.375 4.714 4.340 -0.000 0.000 0.303 223 R C -0.467 175.883 176.300 0.084 0.000 0.981 223 R CA -0.692 55.458 56.100 0.084 0.000 0.905 223 R CB 0.655 30.993 30.300 0.064 0.000 1.099 223 R HN 0.845 nan 8.270 nan 0.000 0.459 224 N N 1.707 120.460 118.700 0.088 0.000 2.725 224 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 224 N C -1.077 174.476 175.510 0.071 0.000 1.103 224 N CA 1.375 54.472 53.050 0.078 0.000 0.707 224 N CB -0.619 37.905 38.487 0.061 0.000 1.043 224 N HN 0.658 nan 8.380 nan 0.000 0.553 225 D N -0.870 119.579 120.400 0.082 0.000 2.365 225 D HA 0.225 4.865 4.640 -0.000 0.000 0.235 225 D C -2.175 174.146 176.300 0.036 0.000 1.368 225 D CA -1.152 52.899 54.000 0.085 0.000 1.001 225 D CB 1.297 42.172 40.800 0.125 0.000 1.364 225 D HN -0.097 nan 8.370 nan 0.000 0.577 226 P HA 0.134 nan 4.420 nan 0.000 0.261 226 P C -0.438 176.657 177.300 -0.343 0.000 1.268 226 P CA 0.013 62.974 63.100 -0.231 0.000 0.833 226 P CB 0.002 31.453 31.700 -0.416 0.000 1.231 227 Y N 0.655 120.950 120.300 -0.008 0.000 2.369 227 Y HA 0.327 4.877 4.550 -0.000 0.000 0.337 227 Y C 1.597 177.497 175.900 0.001 0.000 0.961 227 Y CA -0.437 57.654 58.100 -0.015 0.000 1.186 227 Y CB 1.461 39.894 38.460 -0.044 0.000 1.139 227 Y HN -0.250 nan 8.280 nan 0.000 0.494 228 K N 2.235 122.716 120.400 0.134 0.000 2.393 228 K HA 0.388 4.708 4.320 -0.000 0.000 0.193 228 K C 0.659 177.308 176.600 0.082 0.000 1.026 228 K CA 0.423 56.765 56.287 0.090 0.000 1.064 228 K CB 0.487 33.023 32.500 0.060 0.000 0.833 228 K HN 0.903 nan 8.250 nan 0.000 0.521 232 L N 1.471 122.762 121.223 0.114 0.000 2.051 232 L HA -0.135 4.205 4.340 -0.000 0.000 0.214 232 L C 1.624 178.568 176.870 0.123 0.000 1.076 232 L CA 2.129 57.050 54.840 0.135 0.000 0.758 232 L CB -0.494 41.688 42.059 0.206 0.000 0.890 232 L HN 0.495 nan 8.230 nan 0.000 0.433 233 I N -0.316 120.328 120.570 0.123 0.000 2.315 233 I HA -0.183 3.987 4.170 -0.000 0.000 0.248 233 I C 2.652 178.816 176.117 0.078 0.000 1.117 233 I CA 1.357 62.727 61.300 0.117 0.000 1.404 233 I CB -2.116 35.936 38.000 0.087 0.000 1.071 233 I HN 0.363 nan 8.210 nan 0.000 0.419 234 A N 0.262 123.118 122.820 0.060 0.000 1.969 234 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 234 A C 2.276 179.875 177.584 0.026 0.000 1.169 234 A CA 1.211 53.272 52.037 0.039 0.000 0.635 234 A CB -0.452 18.569 19.000 0.036 0.000 0.810 234 A HN 0.504 nan 8.150 nan 0.000 0.445 235 Q N -0.824 118.995 119.800 0.031 0.000 2.096 235 Q HA 0.078 4.417 4.340 -0.000 0.000 0.197 235 Q C 1.938 177.931 176.000 -0.011 0.000 0.964 235 Q CA 1.128 56.938 55.803 0.012 0.000 0.838 235 Q CB -0.109 28.644 28.738 0.025 0.000 0.906 235 Q HN 0.718 nan 8.270 nan 0.000 0.444 236 I N -0.002 120.569 120.570 0.001 0.000 2.277 236 I HA -0.040 4.130 4.170 -0.000 0.000 0.243 236 I C 1.254 177.355 176.117 -0.027 0.000 1.094 236 I CA 0.387 61.666 61.300 -0.034 0.000 1.393 236 I CB -0.136 37.833 38.000 -0.050 0.000 1.078 236 I HN 0.066 nan 8.210 nan 0.000 0.417 237 G N 2.397 111.205 108.800 0.014 0.000 2.519 237 G HA2 0.367 4.327 3.960 -0.000 0.000 0.306 237 G HA3 0.367 4.327 3.960 -0.000 0.000 0.306 237 G C -0.153 174.735 174.900 -0.020 0.000 0.965 237 G CA -0.266 44.833 45.100 -0.001 0.000 1.291 237 G HN 0.305 nan 8.290 nan 0.000 0.450 238 R N 3.536 124.005 120.500 -0.050 0.000 2.547 238 R HA 0.208 4.548 4.340 -0.000 0.000 0.280 238 R C -2.113 174.156 176.300 -0.053 0.000 1.630 238 R CA -1.508 54.565 56.100 -0.046 0.000 1.470 238 R CB 2.132 32.398 30.300 -0.058 0.000 1.178 238 R HN 0.253 nan 8.270 nan 0.000 0.591 239 P HA -0.187 nan 4.420 nan 0.000 0.221 239 P C 1.024 178.309 177.300 -0.024 0.000 1.145 239 P CA 1.016 64.092 63.100 -0.041 0.000 0.795 239 P CB 0.350 32.047 31.700 -0.005 0.000 0.775 240 A N -0.296 122.517 122.820 -0.012 0.000 2.172 240 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 240 A C 1.709 179.293 177.584 -0.001 0.000 1.154 240 A CA 1.193 53.230 52.037 -0.001 0.000 0.701 240 A CB -0.785 18.215 19.000 0.001 0.000 0.789 240 A HN 0.227 nan 8.150 nan 0.000 0.465 241 E N -1.163 119.028 120.200 -0.015 0.000 2.501 241 E HA 0.175 4.525 4.350 -0.000 0.000 0.201 241 E C -0.210 176.419 176.600 0.049 0.000 1.016 241 E CA -0.376 56.025 56.400 0.001 0.000 0.920 241 E CB 0.234 29.895 29.700 -0.064 0.000 1.023 241 E HN 0.497 nan 8.360 nan 0.000 0.474 242 R N 0.514 121.010 120.500 -0.008 0.000 3.776 242 R HA -0.173 4.167 4.340 -0.000 0.000 0.312 242 R C -0.523 175.684 176.300 -0.156 0.000 1.181 242 R CA 0.584 56.640 56.100 -0.072 0.000 0.836 242 R CB -1.830 28.462 30.300 -0.013 0.000 1.324 242 R HN 0.069 nan 8.270 nan 0.000 0.501 243 R N 1.010 121.421 120.500 -0.149 0.000 2.387 243 R HA 0.418 4.758 4.340 -0.000 0.000 0.314 243 R C -0.298 175.884 176.300 -0.197 0.000 0.958 243 R CA -0.764 55.226 56.100 -0.184 0.000 0.846 243 R CB 1.209 31.403 30.300 -0.178 0.000 1.147 243 R HN 0.085 nan 8.270 nan 0.000 0.447 244 N N 0.746 119.303 118.700 -0.239 0.000 2.249 244 N HA 0.305 5.045 4.740 -0.000 0.000 0.296 244 N C -1.405 174.107 175.510 0.005 0.000 1.051 244 N CA -0.525 52.438 53.050 -0.146 0.000 0.815 244 N CB 2.459 40.781 38.487 -0.277 0.000 1.487 244 N HN 0.347 nan 8.380 nan 0.000 0.475 245 S N 1.327 117.058 115.700 0.052 0.000 2.547 245 S HA 0.645 5.114 4.470 -0.000 0.000 0.281 245 S C -1.720 172.897 174.600 0.028 0.000 1.118 245 S CA -0.578 57.678 58.200 0.093 0.000 0.947 245 S CB 0.925 64.244 63.200 0.198 0.000 1.053 245 S HN 0.435 nan 8.310 nan 0.000 0.482 246 L N 4.282 125.474 121.223 -0.051 0.000 2.439 246 L HA 0.565 4.905 4.340 -0.000 0.000 0.270 246 L C -0.556 176.252 176.870 -0.104 0.000 0.972 246 L CA -0.088 54.724 54.840 -0.046 0.000 0.836 246 L CB 1.942 43.988 42.059 -0.022 0.000 1.255 246 L HN 0.789 nan 8.230 nan 0.000 0.404 247 Q N 4.495 124.271 119.800 -0.041 0.000 2.267 247 Q HA 0.593 4.933 4.340 -0.000 0.000 0.255 247 Q C -1.299 174.707 176.000 0.010 0.000 0.923 247 Q CA -0.243 55.543 55.803 -0.029 0.000 0.925 247 Q CB 0.975 29.701 28.738 -0.020 0.000 1.195 247 Q HN 0.703 nan 8.270 nan 0.000 0.417 248 I N 3.886 124.473 120.570 0.029 0.000 2.389 248 I HA 0.335 4.505 4.170 -0.000 0.000 0.288 248 I C -0.464 175.742 176.117 0.149 0.000 0.999 248 I CA -0.683 60.689 61.300 0.119 0.000 1.129 248 I CB 1.667 39.767 38.000 0.167 0.000 1.288 248 I HN 0.509 nan 8.210 nan 0.000 0.444 249 E N 7.300 127.571 120.200 0.118 0.000 2.176 249 E HA 0.544 4.894 4.350 -0.000 0.000 0.267 249 E C -0.853 175.708 176.600 -0.064 0.000 0.893 249 E CA -0.632 55.783 56.400 0.024 0.000 0.761 249 E CB 3.125 32.760 29.700 -0.109 0.000 1.133 249 E HN 0.485 nan 8.360 nan 0.000 0.409 250 I N 2.269 122.768 120.570 -0.119 0.000 2.354 250 I HA 0.280 4.450 4.170 -0.000 0.000 0.292 250 I C 0.646 176.696 176.117 -0.111 0.000 0.989 250 I CA -0.793 60.301 61.300 -0.343 0.000 1.188 250 I CB 1.404 39.211 38.000 -0.322 0.000 1.342 250 I HN 0.192 nan 8.210 nan 0.000 0.457 251 R N 5.457 125.869 120.500 -0.146 0.000 2.473 251 R HA 0.038 4.378 4.340 -0.000 0.000 0.315 251 R C 1.117 177.416 176.300 -0.002 0.000 0.972 251 R CA 0.249 56.326 56.100 -0.037 0.000 1.047 251 R CB 0.350 30.638 30.300 -0.021 0.000 0.932 251 R HN 0.590 nan 8.270 nan 0.000 0.411 252 R N 4.557 125.041 120.500 -0.026 0.000 2.117 252 R HA -0.151 4.189 4.340 -0.000 0.000 0.243 252 R C -0.880 175.233 176.300 -0.312 0.000 1.143 252 R CA 1.621 57.593 56.100 -0.215 0.000 0.968 252 R CB -0.747 29.443 30.300 -0.182 0.000 0.863 252 R HN 0.585 nan 8.270 nan 0.000 0.444 253 P HA -0.155 nan 4.420 nan 0.000 0.219 253 P C 0.860 178.139 177.300 -0.034 0.000 1.146 253 P CA 1.149 64.199 63.100 -0.082 0.000 0.808 253 P CB -0.058 31.627 31.700 -0.025 0.000 0.779 254 L N -2.710 118.524 121.223 0.018 0.000 2.261 254 L HA -0.117 4.223 4.340 -0.000 0.000 0.216 254 L C 1.245 178.231 176.870 0.194 0.000 1.114 254 L CA 1.078 55.991 54.840 0.122 0.000 0.777 254 L CB -0.706 41.444 42.059 0.151 0.000 0.910 254 L HN 0.169 nan 8.230 nan 0.000 0.440 258 E N 1.202 121.365 120.200 -0.061 0.000 2.153 258 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 258 E C 1.623 178.201 176.600 -0.036 0.000 0.988 258 E CA 1.384 57.752 56.400 -0.054 0.000 0.811 258 E CB 0.253 29.926 29.700 -0.045 0.000 0.746 258 E HN 0.612 nan 8.360 nan 0.000 0.466 259 G N 1.397 110.179 108.800 -0.029 0.000 2.464 259 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.214 259 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.214 259 G C 1.796 176.678 174.900 -0.030 0.000 1.218 259 G CA 1.578 46.662 45.100 -0.027 0.000 0.794 259 G HN 0.390 nan 8.290 nan 0.000 0.542 260 T N -2.625 111.913 114.554 -0.026 0.000 3.085 260 T HA 0.104 4.454 4.350 -0.000 0.000 0.263 260 T C 1.513 176.202 174.700 -0.018 0.000 1.127 260 T CA 0.886 62.971 62.100 -0.024 0.000 1.103 260 T CB 0.032 68.889 68.868 -0.018 0.000 0.921 260 T HN 0.291 nan 8.240 nan 0.000 0.510 261 R N 0.571 121.062 120.500 -0.016 0.000 3.989 261 R HA -0.105 4.234 4.340 -0.000 0.000 0.377 261 R C -0.765 175.595 176.300 0.100 0.000 1.158 261 R CA 0.873 56.971 56.100 -0.002 0.000 1.035 261 R CB -2.345 27.930 30.300 -0.042 0.000 1.557 261 R HN 0.673 nan 8.270 nan 0.000 0.551 262 E N 1.298 121.541 120.200 0.072 0.000 2.231 262 E HA 0.257 4.607 4.350 -0.000 0.000 0.277 262 E C 0.006 176.631 176.600 0.042 0.000 0.999 262 E CA -0.805 55.646 56.400 0.085 0.000 0.827 262 E CB 0.997 30.704 29.700 0.013 0.000 1.101 262 E HN 0.045 nan 8.360 nan 0.000 0.393 263 R N 2.351 122.802 120.500 -0.081 0.000 2.583 263 R HA -0.056 4.284 4.340 -0.000 0.000 0.274 263 R C 0.453 176.739 176.300 -0.024 0.000 0.998 263 R CA 0.233 56.248 56.100 -0.143 0.000 1.081 263 R CB -0.127 29.844 30.300 -0.548 0.000 0.940 263 R HN 0.542 nan 8.270 nan 0.000 0.413 264 N N -0.325 118.421 118.700 0.075 0.000 2.725 264 N HA -0.019 4.721 4.740 -0.000 0.000 0.312 264 N C 0.692 176.265 175.510 0.106 0.000 1.295 264 N CA -0.334 52.755 53.050 0.065 0.000 0.914 264 N CB 0.138 38.651 38.487 0.044 0.000 1.177 264 N HN 0.366 nan 8.380 nan 0.000 0.601 265 E N -2.622 117.625 120.200 0.077 0.000 2.204 265 E HA -0.040 4.309 4.350 -0.000 0.000 0.195 265 E C 1.694 178.356 176.600 0.105 0.000 0.990 265 E CA 1.096 57.543 56.400 0.077 0.000 0.821 265 E CB -1.710 28.018 29.700 0.048 0.000 0.750 265 E HN 0.774 nan 8.360 nan 0.000 0.477 266 G N -0.857 108.016 108.800 0.122 0.000 2.572 266 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.216 266 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.216 266 G C 1.114 176.106 174.900 0.154 0.000 1.133 266 G CA 0.360 45.537 45.100 0.129 0.000 0.791 266 G HN 0.430 nan 8.290 nan 0.000 0.538 267 F N 2.501 122.503 119.950 0.086 0.000 2.043 267 F HA -0.133 4.394 4.527 -0.000 0.000 0.297 267 F C 2.795 178.603 175.800 0.012 0.000 1.121 267 F CA 1.914 59.959 58.000 0.074 0.000 1.199 267 F CB -0.293 38.729 39.000 0.037 0.000 0.968 267 F HN 0.222 nan 8.300 nan 0.000 0.478 268 A N -0.157 122.776 122.820 0.188 0.000 1.865 268 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 268 A C 2.253 179.814 177.584 -0.040 0.000 1.191 268 A CA 2.994 55.084 52.037 0.088 0.000 0.623 268 A CB -1.727 17.344 19.000 0.118 0.000 0.826 268 A HN 0.585 nan 8.150 nan 0.000 0.444 269 T N -2.037 112.514 114.554 -0.005 0.000 2.821 269 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 269 T C 1.766 176.452 174.700 -0.022 0.000 1.046 269 T CA 1.496 63.595 62.100 -0.001 0.000 1.139 269 T CB -0.451 68.438 68.868 0.035 0.000 0.871 269 T HN 0.211 nan 8.240 nan 0.000 0.454 270 L N 1.086 122.266 121.223 -0.071 0.000 2.056 270 L HA 0.081 4.421 4.340 -0.000 0.000 0.207 270 L C 2.858 179.528 176.870 -0.334 0.000 1.078 270 L CA 1.829 56.584 54.840 -0.142 0.000 0.749 270 L CB -0.947 41.007 42.059 -0.176 0.000 0.901 270 L HN 0.358 nan 8.230 nan 0.000 0.433 271 Q N -0.693 118.819 119.800 -0.480 0.000 2.096 271 Q HA -0.267 4.073 4.340 -0.000 0.000 0.204 271 Q C 2.451 178.277 176.000 -0.291 0.000 0.982 271 Q CA 1.683 57.188 55.803 -0.495 0.000 0.850 271 Q CB -0.275 28.140 28.738 -0.538 0.000 0.901 271 Q HN 0.418 nan 8.270 nan 0.000 0.422 272 R N 0.520 120.907 120.500 -0.189 0.000 2.070 272 R HA -0.175 4.165 4.340 -0.000 0.000 0.233 272 R C 1.344 177.574 176.300 -0.116 0.000 1.137 272 R CA 2.110 58.142 56.100 -0.113 0.000 0.945 272 R CB -0.547 29.716 30.300 -0.061 0.000 0.845 272 R HN 0.345 nan 8.270 nan 0.000 0.430 273 D N 0.927 121.266 120.400 -0.102 0.000 2.133 273 D HA -0.165 4.475 4.640 -0.000 0.000 0.195 273 D C 2.067 178.247 176.300 -0.201 0.000 0.997 273 D CA 1.211 55.159 54.000 -0.086 0.000 0.840 273 D CB -0.263 40.562 40.800 0.043 0.000 0.947 273 D HN 0.293 nan 8.370 nan 0.000 0.452 274 L N 0.324 121.345 121.223 -0.337 0.000 2.156 274 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 274 L C 2.432 179.115 176.870 -0.311 0.000 1.095 274 L CA 0.898 55.437 54.840 -0.502 0.000 0.770 274 L CB -0.507 40.984 42.059 -0.945 0.000 0.914 274 L HN 0.008 nan 8.230 nan 0.000 0.439 275 T N 0.286 114.712 114.554 -0.213 0.000 2.708 275 T HA -0.153 4.197 4.350 -0.000 0.000 0.266 275 T C 1.897 176.552 174.700 -0.075 0.000 1.037 275 T CA 1.117 63.152 62.100 -0.108 0.000 1.146 275 T CB -0.112 68.706 68.868 -0.083 0.000 0.865 275 T HN 0.026 nan 8.240 nan 0.000 0.435 276 L N 0.786 121.959 121.223 -0.083 0.000 2.042 276 L HA 0.000 4.340 4.340 -0.000 0.000 0.210 276 L C 2.332 179.164 176.870 -0.064 0.000 1.076 276 L CA 1.356 56.159 54.840 -0.062 0.000 0.749 276 L CB -1.547 40.478 42.059 -0.056 0.000 0.893 276 L HN 0.265 nan 8.230 nan 0.000 0.432 277 L N -0.997 120.169 121.223 -0.095 0.000 2.093 277 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 277 L C 2.285 179.140 176.870 -0.025 0.000 1.085 277 L CA 1.852 56.641 54.840 -0.085 0.000 0.755 277 L CB -0.835 41.136 42.059 -0.147 0.000 0.904 277 L HN 0.199 nan 8.230 nan 0.000 0.435 278 T N -0.146 114.410 114.554 0.003 0.000 2.821 278 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 278 T C 1.772 176.483 174.700 0.018 0.000 1.046 278 T CA 1.455 63.595 62.100 0.067 0.000 1.139 278 T CB -0.323 68.620 68.868 0.125 0.000 0.871 278 T HN 0.276 nan 8.240 nan 0.000 0.454 279 L N 1.525 122.745 121.223 -0.005 0.000 2.017 279 L HA 0.040 4.379 4.340 -0.000 0.000 0.208 279 L C 2.439 179.297 176.870 -0.020 0.000 1.073 279 L CA 1.753 56.585 54.840 -0.013 0.000 0.745 279 L CB -0.601 41.448 42.059 -0.017 0.000 0.894 279 L HN -0.012 nan 8.230 nan 0.000 0.432 280 R N -0.088 120.397 120.500 -0.024 0.000 2.081 280 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 280 R C 2.169 178.455 176.300 -0.022 0.000 1.131 280 R CA 1.883 57.968 56.100 -0.025 0.000 0.960 280 R CB -0.672 29.606 30.300 -0.037 0.000 0.856 280 R HN 0.528 nan 8.270 nan 0.000 0.436 281 I N 0.068 120.618 120.570 -0.034 0.000 2.315 281 I HA -0.212 3.957 4.170 -0.000 0.000 0.248 281 I C 2.258 178.338 176.117 -0.061 0.000 1.117 281 I CA 1.200 62.469 61.300 -0.053 0.000 1.404 281 I CB -0.442 37.531 38.000 -0.045 0.000 1.071 281 I HN 0.275 nan 8.210 nan 0.000 0.419 282 A N 0.641 123.428 122.820 -0.054 0.000 1.902 282 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 282 A C 2.213 179.736 177.584 -0.101 0.000 1.181 282 A CA 1.698 53.686 52.037 -0.081 0.000 0.623 282 A CB -0.563 18.407 19.000 -0.049 0.000 0.818 282 A HN 0.436 nan 8.150 nan 0.000 0.443 283 E N -1.717 118.445 120.200 -0.063 0.000 2.077 283 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 283 E C 1.892 178.435 176.600 -0.095 0.000 0.989 283 E CA 1.516 57.878 56.400 -0.064 0.000 0.800 283 E CB -0.332 29.350 29.700 -0.031 0.000 0.746 283 E HN 0.800 nan 8.360 nan 0.000 0.452 284 Y N 1.285 121.464 120.300 -0.202 0.000 2.145 284 Y HA -0.263 4.287 4.550 -0.000 0.000 0.286 284 Y C 2.217 177.859 175.900 -0.430 0.000 1.145 284 Y CA 1.274 59.219 58.100 -0.259 0.000 1.148 284 Y CB -0.289 38.020 38.460 -0.251 0.000 0.981 284 Y HN -0.191 nan 8.280 nan 0.000 0.507 285 V N 1.027 120.663 119.914 -0.463 0.000 2.287 285 V HA -0.355 3.765 4.120 -0.000 0.000 0.248 285 V C 2.537 178.303 176.094 -0.545 0.000 1.053 285 V CA 2.423 64.228 62.300 -0.824 0.000 1.027 285 V CB -0.760 30.700 31.823 -0.604 0.000 0.646 285 V HN 0.400 nan 8.190 nan 0.000 0.447 286 R N -0.004 120.304 120.500 -0.320 0.000 2.096 286 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 286 R C 2.426 178.622 176.300 -0.175 0.000 1.127 286 R CA 1.569 57.554 56.100 -0.193 0.000 0.968 286 R CB -0.176 30.053 30.300 -0.119 0.000 0.861 286 R HN 0.426 nan 8.270 nan 0.000 0.440 287 R N -1.012 119.346 120.500 -0.237 0.000 2.235 287 R HA 0.001 4.341 4.340 -0.000 0.000 0.213 287 R C 1.898 178.057 176.300 -0.235 0.000 1.059 287 R CA 0.958 56.929 56.100 -0.214 0.000 0.997 287 R CB 0.045 30.206 30.300 -0.232 0.000 0.884 287 R HN 0.348 nan 8.270 nan 0.000 0.462 288 G N 0.022 108.626 108.800 -0.327 0.000 2.838 288 G HA2 0.078 4.037 3.960 -0.000 0.000 0.210 288 G HA3 0.078 4.037 3.960 -0.000 0.000 0.210 288 G C 0.588 175.556 174.900 0.113 0.000 1.153 288 G CA -0.191 44.812 45.100 -0.162 0.000 0.778 288 G HN -0.038 nan 8.290 nan 0.000 0.539 289 V N 0.000 119.960 119.914 0.076 0.000 2.409 289 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 289 V CA 0.000 62.400 62.300 0.167 0.000 1.235 289 V CB 0.000 31.938 31.823 0.192 0.000 1.184 289 V HN 0.000 nan 8.190 nan 0.000 0.556